For BMRB entry 17871: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.569 0.031 RESID 3 (T): HA 4.610 4.610 4.933 -0.323 RESID 3 (T): CA 60.150 60.150 61.386 -1.236 RESID 3 (T): CB 78.930 78.930 71.005 7.925 RESID 3 (T): H 8.540 8.540 8.506 0.034 RESID 4 (T): N 114.500 114.500 114.128 0.372 RESID 4 (T): HA 4.560 4.560 4.436 0.124 RESID 4 (T): CA 61.040 61.040 61.111 -0.070 RESID 4 (T): CB 70.610 70.610 70.085 0.524 RESID 4 (T): H 8.270 8.270 8.246 0.024 RESID 5 (T): N 114.400 114.400 116.743 -2.343 RESID 5 (T): HA 4.650 4.650 4.747 -0.097 RESID 5 (T): CA 58.030 58.030 60.430 -2.400 RESID 5 (T): CB 77.360 77.360 67.978 9.383 RESID 5 (T): H 8.470 8.470 8.256 0.214 RESID 6 (P): HA 4.460 4.460 4.530 -0.070 RESID 6 (P): CA 62.590 62.590 62.838 -0.248 RESID 6 (P): CB 32.270 32.270 31.982 0.288 RESID 7 (L): N 121.400 121.400 124.789 -3.389 RESID 7 (L): HA 4.120 4.120 4.296 -0.176 RESID 7 (L): CA 55.450 55.450 55.171 0.279 RESID 7 (L): CB 42.690 42.690 42.165 0.525 RESID 7 (L): H 8.200 8.200 8.252 -0.052 N HA C CA CB H RESID 4 (T): 0.372 0.124 ----- -0.070 0.524 0.024 RESID 5 (T): -2.343 -0.097 ----- -2.400 9.383 0.214 RESID 6 (P): ----- -0.070 ----- -0.248 0.288 ----- RESID 7 (L): -3.389 -0.176 ----- 0.279 0.525 -0.052 DATA CS_STAT_INFO N RMS: 2.068 ppm Count: 4 Average Difference: 1.332 +/- 1.827 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 5 Average Difference: 0.108 +/- 0.163 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: 1.219 ppm Count: 5 Average Difference: 0.735 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 5.504 ppm Count: 5 Average Difference: -3.729 +/- 4.526 ppm DATA CS_STAT_INFO HN RMS: 0.112 ppm Count: 4 Average Difference: -0.055 +/- 0.113 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.041 -0.441 RESID 3 (T): HA 4.610 4.610 4.848 -0.238 RESID 3 (T): CA 60.150 60.150 61.864 -1.714 RESID 3 (T): CB 78.930 78.930 71.313 7.617 RESID 3 (T): H 8.540 8.540 8.624 -0.084 RESID 4 (T): N 114.500 114.500 114.374 0.126 RESID 4 (T): HA 4.560 4.560 4.456 0.104 RESID 4 (T): CA 61.040 61.040 61.368 -0.328 RESID 4 (T): CB 70.610 70.610 70.250 0.360 RESID 4 (T): H 8.270 8.270 8.205 0.065 RESID 5 (T): N 114.400 114.400 116.182 -1.782 RESID 5 (T): HA 4.650 4.650 4.699 -0.049 RESID 5 (T): CA 58.030 58.030 60.167 -2.137 RESID 5 (T): CB 77.360 77.360 68.890 8.470 RESID 5 (T): H 8.470 8.470 8.093 0.377 RESID 6 (P): HA 4.460 4.460 4.501 -0.041 RESID 6 (P): CA 62.590 62.590 62.760 -0.170 RESID 6 (P): CB 32.270 32.270 32.090 0.180 RESID 7 (L): N 121.400 121.400 123.793 -2.393 RESID 7 (L): HA 4.120 4.120 4.287 -0.167 RESID 7 (L): CA 55.450 55.450 55.068 0.382 RESID 7 (L): CB 42.690 42.690 42.063 0.627 RESID 7 (L): H 8.200 8.200 8.349 -0.149 N HA C CA CB H RESID 4 (T): 0.126 0.104 ----- -0.328 0.360 0.065 RESID 5 (T): -1.782 -0.049 ----- -2.137 8.470 0.377 RESID 6 (P): ----- -0.041 ----- -0.170 0.180 ----- RESID 7 (L): -2.393 -0.167 ----- 0.382 0.627 -0.149 DATA CS_STAT_INFO N RMS: 1.509 ppm Count: 4 Average Difference: 1.122 +/- 1.165 ppm DATA CS_STAT_INFO HA RMS: 0.141 ppm Count: 5 Average Difference: 0.078 +/- 0.131 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 5 Average Difference: 0.793 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 5.105 ppm Count: 5 Average Difference: -3.451 +/- 4.207 ppm DATA CS_STAT_INFO HN RMS: 0.210 ppm Count: 4 Average Difference: -0.052 +/- 0.234 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.417 1.183 RESID 3 (T): HA 4.610 4.610 4.625 -0.015 RESID 3 (T): CA 60.150 60.150 61.300 -1.150 RESID 3 (T): CB 78.930 78.930 70.495 8.435 RESID 3 (T): H 8.540 8.540 8.127 0.413 RESID 4 (T): N 114.500 114.500 114.872 -0.372 RESID 4 (T): HA 4.560 4.560 4.458 0.102 RESID 4 (T): CA 61.040 61.040 61.285 -0.245 RESID 4 (T): CB 70.610 70.610 69.741 0.869 RESID 4 (T): H 8.270 8.270 8.337 -0.067 RESID 5 (T): N 114.400 114.400 115.730 -1.330 RESID 5 (T): HA 4.650 4.650 4.665 -0.015 RESID 5 (T): CA 58.030 58.030 60.437 -2.407 RESID 5 (T): CB 77.360 77.360 67.790 9.570 RESID 5 (T): H 8.470 8.470 8.247 0.223 RESID 6 (P): HA 4.460 4.460 4.485 -0.025 RESID 6 (P): CA 62.590 62.590 62.406 0.184 RESID 6 (P): CB 32.270 32.270 29.488 2.782 RESID 7 (L): N 121.400 121.400 121.150 0.250 RESID 7 (L): HA 4.120 4.120 4.002 0.118 RESID 7 (L): CA 55.450 55.450 55.052 0.398 RESID 7 (L): CB 42.690 42.690 41.670 1.020 RESID 7 (L): H 8.200 8.200 7.955 0.245 N HA C CA CB H RESID 4 (T): -0.372 0.102 ----- -0.245 0.869 -0.067 RESID 5 (T): -1.330 -0.015 ----- -2.407 9.570 0.223 RESID 6 (P): ----- -0.025 ----- 0.184 2.782 ----- RESID 7 (L): 0.250 0.118 ----- 0.398 1.020 0.245 DATA CS_STAT_INFO N RMS: 0.918 ppm Count: 4 Average Difference: 0.067 +/- 1.057 ppm DATA CS_STAT_INFO HA RMS: 0.071 ppm Count: 5 Average Difference: -0.033 +/- 0.071 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: 1.214 ppm Count: 5 Average Difference: 0.644 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 5.870 ppm Count: 5 Average Difference: -4.535 +/- 4.166 ppm DATA CS_STAT_INFO HN RMS: 0.267 ppm Count: 4 Average Difference: -0.204 +/- 0.199 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.855 -0.255 RESID 3 (T): HA 4.610 4.610 4.660 -0.050 RESID 3 (T): CA 60.150 60.150 61.534 -1.384 RESID 3 (T): CB 78.930 78.930 70.518 8.412 RESID 3 (T): H 8.540 8.540 8.112 0.428 RESID 4 (T): N 114.500 114.500 116.513 -2.013 RESID 4 (T): HA 4.560 4.560 4.566 -0.006 RESID 4 (T): CA 61.040 61.040 61.591 -0.551 RESID 4 (T): CB 70.610 70.610 69.502 1.107 RESID 4 (T): H 8.270 8.270 8.221 0.049 RESID 5 (T): N 114.400 114.400 114.578 -0.178 RESID 5 (T): HA 4.650 4.650 4.597 0.053 RESID 5 (T): CA 58.030 58.030 60.654 -2.624 RESID 5 (T): CB 77.360 77.360 68.558 8.802 RESID 5 (T): H 8.470 8.470 8.142 0.328 RESID 6 (P): HA 4.460 4.460 4.540 -0.080 RESID 6 (P): CA 62.590 62.590 63.319 -0.729 RESID 6 (P): CB 32.270 32.270 29.866 2.404 RESID 7 (L): N 121.400 121.400 123.303 -1.903 RESID 7 (L): HA 4.120 4.120 4.504 -0.384 RESID 7 (L): CA 55.450 55.450 55.450 0.000 RESID 7 (L): CB 42.690 42.690 44.077 -1.387 RESID 7 (L): H 8.200 8.200 7.751 0.449 N HA C CA CB H RESID 4 (T): -2.013 -0.006 ----- -0.551 1.107 0.049 RESID 5 (T): -0.178 0.053 ----- -2.624 8.802 0.328 RESID 6 (P): ----- -0.080 ----- -0.729 2.404 ----- RESID 7 (L): -1.903 -0.384 ----- 0.000 -1.387 0.449 DATA CS_STAT_INFO N RMS: 1.394 ppm Count: 4 Average Difference: 1.087 +/- 1.007 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 5 Average Difference: 0.093 +/- 0.170 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: 1.388 ppm Count: 5 Average Difference: 1.058 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 5.607 ppm Count: 5 Average Difference: -3.868 +/- 4.538 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 4 Average Difference: -0.314 +/- 0.184 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.755 -0.155 RESID 3 (T): HA 4.610 4.610 4.800 -0.190 RESID 3 (T): CA 60.150 60.150 61.620 -1.470 RESID 3 (T): CB 78.930 78.930 70.078 8.852 RESID 3 (T): H 8.540 8.540 8.586 -0.046 RESID 4 (T): N 114.500 114.500 113.644 0.856 RESID 4 (T): HA 4.560 4.560 4.509 0.051 RESID 4 (T): CA 61.040 61.040 61.083 -0.043 RESID 4 (T): CB 70.610 70.610 69.372 1.238 RESID 4 (T): H 8.270 8.270 8.728 -0.458 RESID 5 (T): N 114.400 114.400 115.357 -0.957 RESID 5 (T): HA 4.650 4.650 4.637 0.013 RESID 5 (T): CA 58.030 58.030 59.872 -1.842 RESID 5 (T): CB 77.360 77.360 68.303 9.057 RESID 5 (T): H 8.470 8.470 8.006 0.464 RESID 6 (P): HA 4.460 4.460 4.505 -0.045 RESID 6 (P): CA 62.590 62.590 62.805 -0.215 RESID 6 (P): CB 32.270 32.270 32.184 0.085 RESID 7 (L): N 121.400 121.400 124.586 -3.186 RESID 7 (L): HA 4.120 4.120 4.243 -0.123 RESID 7 (L): CA 55.450 55.450 55.170 0.280 RESID 7 (L): CB 42.690 42.690 42.232 0.458 RESID 7 (L): H 8.200 8.200 8.181 0.019 N HA C CA CB H RESID 4 (T): 0.856 0.051 ----- -0.043 1.238 -0.458 RESID 5 (T): -0.957 0.013 ----- -1.842 9.057 0.464 RESID 6 (P): ----- -0.045 ----- -0.215 0.085 ----- RESID 7 (L): -3.186 -0.123 ----- 0.280 0.458 0.019 DATA CS_STAT_INFO N RMS: 1.719 ppm Count: 4 Average Difference: 0.860 +/- 1.719 ppm DATA CS_STAT_INFO HA RMS: 0.106 ppm Count: 5 Average Difference: 0.059 +/- 0.098 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: 1.066 ppm Count: 5 Average Difference: 0.658 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 5.694 ppm Count: 5 Average Difference: -3.938 +/- 4.599 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 4 Average Difference: 0.005 +/- 0.377 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.895 0.705 RESID 3 (T): HA 4.610 4.610 4.593 0.017 RESID 3 (T): CA 60.150 60.150 61.649 -1.499 RESID 3 (T): CB 78.930 78.930 70.955 7.975 RESID 3 (T): H 8.540 8.540 7.713 0.827 RESID 4 (T): N 114.500 114.500 115.601 -1.101 RESID 4 (T): HA 4.560 4.560 4.504 0.056 RESID 4 (T): CA 61.040 61.040 61.294 -0.254 RESID 4 (T): CB 70.610 70.610 69.782 0.828 RESID 4 (T): H 8.270 8.270 8.252 0.018 RESID 5 (T): N 114.400 114.400 115.830 -1.430 RESID 5 (T): HA 4.650 4.650 4.600 0.050 RESID 5 (T): CA 58.030 58.030 60.399 -2.369 RESID 5 (T): CB 77.360 77.360 68.021 9.339 RESID 5 (T): H 8.470 8.470 8.233 0.237 RESID 6 (P): HA 4.460 4.460 4.495 -0.035 RESID 6 (P): CA 62.590 62.590 62.822 -0.232 RESID 6 (P): CB 32.270 32.270 31.835 0.435 RESID 7 (L): N 121.400 121.400 125.397 -3.997 RESID 7 (L): HA 4.120 4.120 4.229 -0.109 RESID 7 (L): CA 55.450 55.450 55.414 0.036 RESID 7 (L): CB 42.690 42.690 42.221 0.469 RESID 7 (L): H 8.200 8.200 8.270 -0.070 N HA C CA CB H RESID 4 (T): -1.101 0.056 ----- -0.254 0.828 0.018 RESID 5 (T): -1.430 0.050 ----- -2.369 9.339 0.237 RESID 6 (P): ----- -0.035 ----- -0.232 0.435 ----- RESID 7 (L): -3.997 -0.109 ----- 0.036 0.469 -0.070 DATA CS_STAT_INFO N RMS: 2.221 ppm Count: 4 Average Difference: 1.456 +/- 1.937 ppm DATA CS_STAT_INFO HA RMS: 0.062 ppm Count: 5 Average Difference: 0.004 +/- 0.069 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: 1.263 ppm Count: 5 Average Difference: 0.864 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 5.512 ppm Count: 5 Average Difference: -3.809 +/- 4.454 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 4 Average Difference: -0.253 +/- 0.404 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.070 -0.470 RESID 3 (T): HA 4.610 4.610 4.549 0.061 RESID 3 (T): CA 60.150 60.150 62.104 -1.954 RESID 3 (T): CB 78.930 78.930 69.851 9.079 RESID 3 (T): H 8.540 8.540 7.869 0.671 RESID 4 (T): N 114.500 114.500 120.505 -6.005 RESID 4 (T): HA 4.560 4.560 4.554 0.006 RESID 4 (T): CA 61.040 61.040 62.081 -1.040 RESID 4 (T): CB 70.610 70.610 69.767 0.843 RESID 4 (T): H 8.270 8.270 8.155 0.115 RESID 5 (T): N 114.400 114.400 115.549 -1.149 RESID 5 (T): HA 4.650 4.650 4.570 0.080 RESID 5 (T): CA 58.030 58.030 59.530 -1.500 RESID 5 (T): CB 77.360 77.360 68.896 8.464 RESID 5 (T): H 8.470 8.470 8.169 0.301 RESID 6 (P): HA 4.460 4.460 4.457 0.003 RESID 6 (P): CA 62.590 62.590 62.314 0.276 RESID 6 (P): CB 32.270 32.270 32.386 -0.116 RESID 7 (L): N 121.400 121.400 123.249 -1.849 RESID 7 (L): HA 4.120 4.120 4.179 -0.059 RESID 7 (L): CA 55.450 55.450 56.267 -0.818 RESID 7 (L): CB 42.690 42.690 40.786 1.904 RESID 7 (L): H 8.200 8.200 8.498 -0.298 N HA C CA CB H RESID 4 (T): -6.005 0.006 ----- -1.040 0.843 0.115 RESID 5 (T): -1.149 0.080 ----- -1.500 8.464 0.301 RESID 6 (P): ----- 0.003 ----- 0.276 -0.116 ----- RESID 7 (L): -1.849 -0.059 ----- -0.818 1.904 -0.298 DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 4 Average Difference: 2.368 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.052 ppm Count: 5 Average Difference: -0.018 +/- 0.055 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: 1.257 ppm Count: 5 Average Difference: 1.007 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 5.629 ppm Count: 5 Average Difference: -4.035 +/- 4.388 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 4 Average Difference: -0.197 +/- 0.403 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.759 0.841 RESID 3 (T): HA 4.610 4.610 5.100 -0.490 RESID 3 (T): CA 60.150 60.150 61.515 -1.365 RESID 3 (T): CB 78.930 78.930 70.160 8.770 RESID 3 (T): H 8.540 8.540 8.634 -0.094 RESID 4 (T): N 114.500 114.500 115.170 -0.670 RESID 4 (T): HA 4.560 4.560 4.566 -0.006 RESID 4 (T): CA 61.040 61.040 61.598 -0.558 RESID 4 (T): CB 70.610 70.610 70.680 -0.070 RESID 4 (T): H 8.270 8.270 8.119 0.151 RESID 5 (T): N 114.400 114.400 116.360 -1.960 RESID 5 (T): HA 4.650 4.650 4.614 0.036 RESID 5 (T): CA 58.030 58.030 59.793 -1.763 RESID 5 (T): CB 77.360 77.360 68.744 8.616 RESID 5 (T): H 8.470 8.470 8.068 0.402 RESID 6 (P): HA 4.460 4.460 4.315 0.145 RESID 6 (P): CA 62.590 62.590 62.768 -0.178 RESID 6 (P): CB 32.270 32.270 31.997 0.273 RESID 7 (L): N 121.400 121.400 125.361 -3.961 RESID 7 (L): HA 4.120 4.120 4.235 -0.115 RESID 7 (L): CA 55.450 55.450 54.931 0.519 RESID 7 (L): CB 42.690 42.690 41.366 1.324 RESID 7 (L): H 8.200 8.200 8.171 0.029 N HA C CA CB H RESID 4 (T): -0.670 -0.006 ----- -0.558 -0.070 0.151 RESID 5 (T): -1.960 0.036 ----- -1.763 8.616 0.402 RESID 6 (P): ----- 0.145 ----- -0.178 0.273 ----- RESID 7 (L): -3.961 -0.115 ----- 0.519 1.324 0.029 DATA CS_STAT_INFO N RMS: 2.274 ppm Count: 4 Average Difference: 1.438 +/- 2.035 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 5 Average Difference: 0.086 +/- 0.244 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: 1.057 ppm Count: 5 Average Difference: 0.669 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 5.531 ppm Count: 5 Average Difference: -3.783 +/- 4.512 ppm DATA CS_STAT_INFO HN RMS: 0.220 ppm Count: 4 Average Difference: -0.122 +/- 0.212 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.690 -0.090 RESID 3 (T): HA 4.610 4.610 5.030 -0.420 RESID 3 (T): CA 60.150 60.150 61.272 -1.122 RESID 3 (T): CB 78.930 78.930 71.694 7.236 RESID 3 (T): H 8.540 8.540 8.647 -0.107 RESID 4 (T): N 114.500 114.500 114.344 0.156 RESID 4 (T): HA 4.560 4.560 4.490 0.070 RESID 4 (T): CA 61.040 61.040 61.351 -0.311 RESID 4 (T): CB 70.610 70.610 70.191 0.419 RESID 4 (T): H 8.270 8.270 8.320 -0.050 RESID 5 (T): N 114.400 114.400 116.153 -1.753 RESID 5 (T): HA 4.650 4.650 4.652 -0.002 RESID 5 (T): CA 58.030 58.030 60.110 -2.080 RESID 5 (T): CB 77.360 77.360 68.662 8.698 RESID 5 (T): H 8.470 8.470 8.052 0.418 RESID 6 (P): HA 4.460 4.460 4.519 -0.059 RESID 6 (P): CA 62.590 62.590 62.747 -0.157 RESID 6 (P): CB 32.270 32.270 31.721 0.549 RESID 7 (L): N 121.400 121.400 125.167 -3.767 RESID 7 (L): HA 4.120 4.120 4.252 -0.132 RESID 7 (L): CA 55.450 55.450 55.361 0.089 RESID 7 (L): CB 42.690 42.690 42.243 0.446 RESID 7 (L): H 8.200 8.200 8.362 -0.162 N HA C CA CB H RESID 4 (T): 0.156 0.070 ----- -0.311 0.419 -0.050 RESID 5 (T): -1.753 -0.002 ----- -2.080 8.698 0.418 RESID 6 (P): ----- -0.059 ----- -0.157 0.549 ----- RESID 7 (L): -3.767 -0.132 ----- 0.089 0.446 -0.162 DATA CS_STAT_INFO N RMS: 2.079 ppm Count: 4 Average Difference: 1.364 +/- 1.813 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 5 Average Difference: 0.109 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 5 Average Difference: 0.716 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 5.073 ppm Count: 5 Average Difference: -3.470 +/- 4.138 ppm DATA CS_STAT_INFO HN RMS: 0.232 ppm Count: 4 Average Difference: -0.025 +/- 0.266 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.439 0.161 RESID 3 (T): HA 4.610 4.610 4.604 0.006 RESID 3 (T): CA 60.150 60.150 61.839 -1.689 RESID 3 (T): CB 78.930 78.930 69.690 9.240 RESID 3 (T): H 8.540 8.540 8.066 0.474 RESID 4 (T): N 114.500 114.500 115.990 -1.490 RESID 4 (T): HA 4.560 4.560 4.475 0.085 RESID 4 (T): CA 61.040 61.040 61.614 -0.574 RESID 4 (T): CB 70.610 70.610 69.204 1.406 RESID 4 (T): H 8.270 8.270 8.115 0.155 RESID 5 (T): N 114.400 114.400 115.056 -0.656 RESID 5 (T): HA 4.650 4.650 4.531 0.119 RESID 5 (T): CA 58.030 58.030 60.370 -2.340 RESID 5 (T): CB 77.360 77.360 67.853 9.507 RESID 5 (T): H 8.470 8.470 8.169 0.301 RESID 6 (P): HA 4.460 4.460 4.458 0.002 RESID 6 (P): CA 62.590 62.590 62.481 0.109 RESID 6 (P): CB 32.270 32.270 31.208 1.062 RESID 7 (L): N 121.400 121.400 125.806 -4.406 RESID 7 (L): HA 4.120 4.120 3.929 0.191 RESID 7 (L): CA 55.450 55.450 56.148 -0.698 RESID 7 (L): CB 42.690 42.690 41.305 1.385 RESID 7 (L): H 8.200 8.200 8.473 -0.273 N HA C CA CB H RESID 4 (T): -1.490 0.085 ----- -0.574 1.406 0.155 RESID 5 (T): -0.656 0.119 ----- -2.340 9.507 0.301 RESID 6 (P): ----- 0.002 ----- 0.109 1.062 ----- RESID 7 (L): -4.406 0.191 ----- -0.698 1.385 -0.273 DATA CS_STAT_INFO N RMS: 2.350 ppm Count: 4 Average Difference: 1.598 +/- 1.990 ppm DATA CS_STAT_INFO HA RMS: 0.107 ppm Count: 5 Average Difference: -0.080 +/- 0.080 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: 1.353 ppm Count: 5 Average Difference: 1.038 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 6.013 ppm Count: 5 Average Difference: -4.520 +/- 4.434 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 4 Average Difference: -0.164 +/- 0.319 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.737 -1.137 RESID 3 (T): HA 4.610 4.610 4.894 -0.284 RESID 3 (T): CA 60.150 60.150 61.731 -1.581 RESID 3 (T): CB 78.930 78.930 69.793 9.137 RESID 3 (T): H 8.540 8.540 8.300 0.240 RESID 4 (T): N 114.500 114.500 115.502 -1.002 RESID 4 (T): HA 4.560 4.560 4.645 -0.085 RESID 4 (T): CA 61.040 61.040 62.125 -1.085 RESID 4 (T): CB 70.610 70.610 69.048 1.562 RESID 4 (T): H 8.270 8.270 8.712 -0.442 RESID 5 (T): N 114.400 114.400 114.897 -0.497 RESID 5 (T): HA 4.650 4.650 4.624 0.026 RESID 5 (T): CA 58.030 58.030 60.290 -2.260 RESID 5 (T): CB 77.360 77.360 68.573 8.787 RESID 5 (T): H 8.470 8.470 7.891 0.579 RESID 6 (P): HA 4.460 4.460 4.674 -0.214 RESID 6 (P): CA 62.590 62.590 62.833 -0.243 RESID 6 (P): CB 32.270 32.270 32.380 -0.111 RESID 7 (L): N 121.400 121.400 120.623 0.777 RESID 7 (L): HA 4.120 4.120 4.473 -0.352 RESID 7 (L): CA 55.450 55.450 54.655 0.795 RESID 7 (L): CB 42.690 42.690 42.031 0.659 RESID 7 (L): H 8.200 8.200 8.533 -0.333 N HA C CA CB H RESID 4 (T): -1.002 -0.085 ----- -1.085 1.562 -0.442 RESID 5 (T): -0.497 0.026 ----- -2.260 8.787 0.579 RESID 6 (P): ----- -0.214 ----- -0.243 -0.111 ----- RESID 7 (L): 0.777 -0.352 ----- 0.795 0.659 -0.333 DATA CS_STAT_INFO N RMS: 0.887 ppm Count: 4 Average Difference: 0.465 +/- 0.872 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 5 Average Difference: 0.182 +/- 0.153 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: 1.377 ppm Count: 5 Average Difference: 0.875 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 5.720 ppm Count: 5 Average Difference: -4.007 +/- 4.564 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 4 Average Difference: -0.011 +/- 0.483 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.536 0.064 RESID 3 (T): HA 4.610 4.610 4.912 -0.302 RESID 3 (T): CA 60.150 60.150 61.554 -1.404 RESID 3 (T): CB 78.930 78.930 70.941 7.989 RESID 3 (T): H 8.540 8.540 8.484 0.056 RESID 4 (T): N 114.500 114.500 115.896 -1.396 RESID 4 (T): HA 4.560 4.560 4.530 0.030 RESID 4 (T): CA 61.040 61.040 61.360 -0.320 RESID 4 (T): CB 70.610 70.610 69.700 0.910 RESID 4 (T): H 8.270 8.270 8.348 -0.078 RESID 5 (T): N 114.400 114.400 115.155 -0.755 RESID 5 (T): HA 4.650 4.650 4.573 0.077 RESID 5 (T): CA 58.030 58.030 59.956 -1.926 RESID 5 (T): CB 77.360 77.360 68.886 8.474 RESID 5 (T): H 8.470 8.470 8.016 0.454 RESID 6 (P): HA 4.460 4.460 4.406 0.054 RESID 6 (P): CA 62.590 62.590 63.171 -0.581 RESID 6 (P): CB 32.270 32.270 31.682 0.588 RESID 7 (L): N 121.400 121.400 124.357 -2.957 RESID 7 (L): HA 4.120 4.120 4.185 -0.065 RESID 7 (L): CA 55.450 55.450 55.445 0.005 RESID 7 (L): CB 42.690 42.690 41.470 1.220 RESID 7 (L): H 8.200 8.200 8.048 0.152 N HA C CA CB H RESID 4 (T): -1.396 0.030 ----- -0.320 0.910 -0.078 RESID 5 (T): -0.755 0.077 ----- -1.926 8.474 0.454 RESID 6 (P): ----- 0.054 ----- -0.581 0.588 ----- RESID 7 (L): -2.957 -0.065 ----- 0.005 1.220 0.152 DATA CS_STAT_INFO N RMS: 1.678 ppm Count: 4 Average Difference: 1.261 +/- 1.279 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 5 Average Difference: 0.041 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 5 Average Difference: 0.845 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 5.259 ppm Count: 5 Average Difference: -3.836 +/- 4.022 ppm DATA CS_STAT_INFO HN RMS: 0.244 ppm Count: 4 Average Difference: -0.146 +/- 0.226 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.292 0.308 RESID 3 (T): HA 4.610 4.610 4.864 -0.254 RESID 3 (T): CA 60.150 60.150 62.082 -1.932 RESID 3 (T): CB 78.930 78.930 70.078 8.852 RESID 3 (T): H 8.540 8.540 8.797 -0.257 RESID 4 (T): N 114.500 114.500 113.704 0.796 RESID 4 (T): HA 4.560 4.560 4.482 0.078 RESID 4 (T): CA 61.040 61.040 61.343 -0.303 RESID 4 (T): CB 70.610 70.610 70.105 0.505 RESID 4 (T): H 8.270 8.270 8.143 0.127 RESID 5 (T): N 114.400 114.400 116.587 -2.187 RESID 5 (T): HA 4.650 4.650 4.705 -0.055 RESID 5 (T): CA 58.030 58.030 60.243 -2.213 RESID 5 (T): CB 77.360 77.360 68.179 9.181 RESID 5 (T): H 8.470 8.470 8.188 0.282 RESID 6 (P): HA 4.460 4.460 4.482 -0.022 RESID 6 (P): CA 62.590 62.590 62.853 -0.263 RESID 6 (P): CB 32.270 32.270 31.709 0.561 RESID 7 (L): N 121.400 121.400 122.348 -0.948 RESID 7 (L): HA 4.120 4.120 3.908 0.212 RESID 7 (L): CA 55.450 55.450 56.569 -1.119 RESID 7 (L): CB 42.690 42.690 40.705 1.985 RESID 7 (L): H 8.200 8.200 8.470 -0.270 N HA C CA CB H RESID 4 (T): 0.796 0.078 ----- -0.303 0.505 0.127 RESID 5 (T): -2.187 -0.055 ----- -2.213 9.181 0.282 RESID 6 (P): ----- -0.022 ----- -0.263 0.561 ----- RESID 7 (L): -0.948 0.212 ----- -1.119 1.985 -0.270 DATA CS_STAT_INFO N RMS: 1.266 ppm Count: 4 Average Difference: 0.508 +/- 1.339 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 5 Average Difference: 0.008 +/- 0.173 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: 1.417 ppm Count: 5 Average Difference: 1.166 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 5.782 ppm Count: 5 Average Difference: -4.217 +/- 4.423 ppm DATA CS_STAT_INFO HN RMS: 0.242 ppm Count: 4 Average Difference: 0.029 +/- 0.277 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.770 -0.170 RESID 3 (T): HA 4.610 4.610 4.806 -0.196 RESID 3 (T): CA 60.150 60.150 61.697 -1.548 RESID 3 (T): CB 78.930 78.930 69.575 9.355 RESID 3 (T): H 8.540 8.540 8.540 0.000 RESID 4 (T): N 114.500 114.500 115.306 -0.806 RESID 4 (T): HA 4.560 4.560 4.444 0.116 RESID 4 (T): CA 61.040 61.040 61.146 -0.106 RESID 4 (T): CB 70.610 70.610 69.488 1.122 RESID 4 (T): H 8.270 8.270 8.075 0.195 RESID 5 (T): N 114.400 114.400 115.604 -1.204 RESID 5 (T): HA 4.650 4.650 4.563 0.087 RESID 5 (T): CA 58.030 58.030 60.095 -2.065 RESID 5 (T): CB 77.360 77.360 68.205 9.155 RESID 5 (T): H 8.470 8.470 8.219 0.251 RESID 6 (P): HA 4.460 4.460 4.367 0.093 RESID 6 (P): CA 62.590 62.590 63.125 -0.535 RESID 6 (P): CB 32.270 32.270 31.984 0.286 RESID 7 (L): N 121.400 121.400 125.559 -4.159 RESID 7 (L): HA 4.120 4.120 4.156 -0.036 RESID 7 (L): CA 55.450 55.450 55.944 -0.494 RESID 7 (L): CB 42.690 42.690 41.744 0.946 RESID 7 (L): H 8.200 8.200 8.459 -0.259 N HA C CA CB H RESID 4 (T): -0.806 0.116 ----- -0.106 1.122 0.195 RESID 5 (T): -1.204 0.087 ----- -2.065 9.155 0.251 RESID 6 (P): ----- 0.093 ----- -0.535 0.286 ----- RESID 7 (L): -4.159 -0.036 ----- -0.494 0.946 -0.259 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 4 Average Difference: 1.585 +/- 1.768 ppm DATA CS_STAT_INFO HA RMS: 0.118 ppm Count: 5 Average Difference: -0.012 +/- 0.131 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 5 Average Difference: 0.950 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 5.892 ppm Count: 5 Average Difference: -4.173 +/- 4.650 ppm DATA CS_STAT_INFO HN RMS: 0.205 ppm Count: 4 Average Difference: -0.047 +/- 0.231 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.501 0.099 RESID 3 (T): HA 4.610 4.610 4.959 -0.349 RESID 3 (T): CA 60.150 60.150 62.083 -1.933 RESID 3 (T): CB 78.930 78.930 69.979 8.951 RESID 3 (T): H 8.540 8.540 8.608 -0.068 RESID 4 (T): N 114.500 114.500 114.193 0.307 RESID 4 (T): HA 4.560 4.560 4.836 -0.276 RESID 4 (T): CA 61.040 61.040 61.615 -0.575 RESID 4 (T): CB 70.610 70.610 70.718 -0.107 RESID 4 (T): H 8.270 8.270 8.677 -0.407 RESID 5 (T): N 114.400 114.400 112.752 1.648 RESID 5 (T): HA 4.650 4.650 4.646 0.004 RESID 5 (T): CA 58.030 58.030 60.044 -2.014 RESID 5 (T): CB 77.360 77.360 69.503 7.857 RESID 5 (T): H 8.470 8.470 7.952 0.518 RESID 6 (P): HA 4.460 4.460 4.535 -0.075 RESID 6 (P): CA 62.590 62.590 62.469 0.121 RESID 6 (P): CB 32.270 32.270 31.367 0.903 RESID 7 (L): N 121.400 121.400 125.457 -4.057 RESID 7 (L): HA 4.120 4.120 3.906 0.214 RESID 7 (L): CA 55.450 55.450 55.676 -0.226 RESID 7 (L): CB 42.690 42.690 40.808 1.882 RESID 7 (L): H 8.200 8.200 8.353 -0.153 N HA C CA CB H RESID 4 (T): 0.307 -0.276 ----- -0.575 -0.107 -0.407 RESID 5 (T): 1.648 0.004 ----- -2.014 7.857 0.518 RESID 6 (P): ----- -0.075 ----- 0.121 0.903 ----- RESID 7 (L): -4.057 0.214 ----- -0.226 1.882 -0.153 DATA CS_STAT_INFO N RMS: 2.195 ppm Count: 4 Average Difference: 0.501 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 5 Average Difference: 0.096 +/- 0.225 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: 1.280 ppm Count: 5 Average Difference: 0.925 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 5.408 ppm Count: 5 Average Difference: -3.897 +/- 4.192 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 4 Average Difference: 0.027 +/- 0.391 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.312 1.288 RESID 3 (T): HA 4.610 4.610 5.068 -0.458 RESID 3 (T): CA 60.150 60.150 61.199 -1.049 RESID 3 (T): CB 78.930 78.930 70.704 8.226 RESID 3 (T): H 8.540 8.540 8.539 0.001 RESID 4 (T): N 114.500 114.500 115.306 -0.806 RESID 4 (T): HA 4.560 4.560 4.540 0.020 RESID 4 (T): CA 61.040 61.040 61.441 -0.402 RESID 4 (T): CB 70.610 70.610 70.466 0.145 RESID 4 (T): H 8.270 8.270 8.052 0.218 RESID 5 (T): N 114.400 114.400 115.224 -0.824 RESID 5 (T): HA 4.650 4.650 4.616 0.034 RESID 5 (T): CA 58.030 58.030 60.117 -2.087 RESID 5 (T): CB 77.360 77.360 68.220 9.140 RESID 5 (T): H 8.470 8.470 8.155 0.315 RESID 6 (P): HA 4.460 4.460 4.556 -0.096 RESID 6 (P): CA 62.590 62.590 62.873 -0.283 RESID 6 (P): CB 32.270 32.270 30.868 1.402 RESID 7 (L): N 121.400 121.400 124.439 -3.039 RESID 7 (L): HA 4.120 4.120 4.361 -0.241 RESID 7 (L): CA 55.450 55.450 54.320 1.130 RESID 7 (L): CB 42.690 42.690 41.804 0.886 RESID 7 (L): H 8.200 8.200 8.268 -0.068 N HA C CA CB H RESID 4 (T): -0.806 0.020 ----- -0.402 0.145 0.218 RESID 5 (T): -0.824 0.034 ----- -2.087 9.140 0.315 RESID 6 (P): ----- -0.096 ----- -0.283 1.402 ----- RESID 7 (L): -3.039 -0.241 ----- 1.130 0.886 -0.068 DATA CS_STAT_INFO N RMS: 1.748 ppm Count: 4 Average Difference: 0.845 +/- 1.767 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 5 Average Difference: 0.148 +/- 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: 1.181 ppm Count: 5 Average Difference: 0.538 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 5.549 ppm Count: 5 Average Difference: -3.960 +/- 4.347 ppm DATA CS_STAT_INFO HN RMS: 0.195 ppm Count: 4 Average Difference: -0.116 +/- 0.180 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.146 -0.546 RESID 3 (T): HA 4.610 4.610 4.612 -0.002 RESID 3 (T): CA 60.150 60.150 62.440 -2.290 RESID 3 (T): CB 78.930 78.930 70.581 8.349 RESID 3 (T): H 8.540 8.540 8.130 0.410 RESID 4 (T): N 114.500 114.500 117.256 -2.756 RESID 4 (T): HA 4.560 4.560 4.510 0.050 RESID 4 (T): CA 61.040 61.040 60.735 0.305 RESID 4 (T): CB 70.610 70.610 69.617 0.993 RESID 4 (T): H 8.270 8.270 8.252 0.018 RESID 5 (T): N 114.400 114.400 115.311 -0.911 RESID 5 (T): HA 4.650 4.650 4.606 0.044 RESID 5 (T): CA 58.030 58.030 59.696 -1.666 RESID 5 (T): CB 77.360 77.360 68.561 8.799 RESID 5 (T): H 8.470 8.470 8.006 0.464 RESID 6 (P): HA 4.460 4.460 4.463 -0.003 RESID 6 (P): CA 62.590 62.590 62.528 0.062 RESID 6 (P): CB 32.270 32.270 30.694 1.576 RESID 7 (L): N 121.400 121.400 124.088 -2.688 RESID 7 (L): HA 4.120 4.120 3.983 0.137 RESID 7 (L): CA 55.450 55.450 56.076 -0.626 RESID 7 (L): CB 42.690 42.690 40.964 1.726 RESID 7 (L): H 8.200 8.200 8.270 -0.070 N HA C CA CB H RESID 4 (T): -2.756 0.050 ----- 0.305 0.993 0.018 RESID 5 (T): -0.911 0.044 ----- -1.666 8.799 0.464 RESID 6 (P): ----- -0.003 ----- 0.062 1.576 ----- RESID 7 (L): -2.688 0.137 ----- -0.626 1.726 -0.070 DATA CS_STAT_INFO N RMS: 1.997 ppm Count: 4 Average Difference: 1.725 +/- 1.161 ppm DATA CS_STAT_INFO HA RMS: 0.068 ppm Count: 5 Average Difference: -0.045 +/- 0.057 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: 1.304 ppm Count: 5 Average Difference: 0.843 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 5.542 ppm Count: 5 Average Difference: -4.289 +/- 3.925 ppm DATA CS_STAT_INFO HN RMS: 0.312 ppm Count: 4 Average Difference: -0.205 +/- 0.271 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.143 -0.543 RESID 3 (T): HA 4.610 4.610 4.958 -0.348 RESID 3 (T): CA 60.150 60.150 61.624 -1.474 RESID 3 (T): CB 78.930 78.930 69.351 9.579 RESID 3 (T): H 8.540 8.540 8.434 0.106 RESID 4 (T): N 114.500 114.500 115.259 -0.759 RESID 4 (T): HA 4.560 4.560 4.465 0.095 RESID 4 (T): CA 61.040 61.040 61.294 -0.254 RESID 4 (T): CB 70.610 70.610 69.378 1.232 RESID 4 (T): H 8.270 8.270 7.985 0.285 RESID 5 (T): N 114.400 114.400 114.137 0.263 RESID 5 (T): HA 4.650 4.650 4.512 0.138 RESID 5 (T): CA 58.030 58.030 60.324 -2.294 RESID 5 (T): CB 77.360 77.360 67.946 9.414 RESID 5 (T): H 8.470 8.470 8.144 0.326 RESID 6 (P): HA 4.460 4.460 4.592 -0.132 RESID 6 (P): CA 62.590 62.590 62.829 -0.239 RESID 6 (P): CB 32.270 32.270 30.388 1.882 RESID 7 (L): N 121.400 121.400 121.840 -0.440 RESID 7 (L): HA 4.120 4.120 4.433 -0.313 RESID 7 (L): CA 55.450 55.450 55.279 0.171 RESID 7 (L): CB 42.690 42.690 42.390 0.300 RESID 7 (L): H 8.200 8.200 8.039 0.161 N HA C CA CB H RESID 4 (T): -0.759 0.095 ----- -0.254 1.232 0.285 RESID 5 (T): 0.263 0.138 ----- -2.294 9.414 0.326 RESID 6 (P): ----- -0.132 ----- -0.239 1.882 ----- RESID 7 (L): -0.440 -0.313 ----- 0.171 0.300 0.161 DATA CS_STAT_INFO N RMS: 0.532 ppm Count: 4 Average Difference: 0.370 +/- 0.442 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 5 Average Difference: 0.112 +/- 0.225 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: 0.818 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 6.091 ppm Count: 5 Average Difference: -4.481 +/- 4.613 ppm DATA CS_STAT_INFO HN RMS: 0.237 ppm Count: 4 Average Difference: -0.219 +/- 0.103 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.247 1.353 RESID 3 (T): HA 4.610 4.610 4.780 -0.170 RESID 3 (T): CA 60.150 60.150 62.075 -1.925 RESID 3 (T): CB 78.930 78.930 69.502 9.428 RESID 3 (T): H 8.540 8.540 8.576 -0.036 RESID 4 (T): N 114.500 114.500 115.991 -1.491 RESID 4 (T): HA 4.560 4.560 4.606 -0.046 RESID 4 (T): CA 61.040 61.040 61.734 -0.694 RESID 4 (T): CB 70.610 70.610 71.642 -1.032 RESID 4 (T): H 8.270 8.270 8.608 -0.338 RESID 5 (T): N 114.400 114.400 116.203 -1.803 RESID 5 (T): HA 4.650 4.650 4.689 -0.039 RESID 5 (T): CA 58.030 58.030 59.884 -1.854 RESID 5 (T): CB 77.360 77.360 68.184 9.176 RESID 5 (T): H 8.470 8.470 8.073 0.397 RESID 6 (P): HA 4.460 4.460 4.455 0.005 RESID 6 (P): CA 62.590 62.590 62.404 0.186 RESID 6 (P): CB 32.270 32.270 30.967 1.303 RESID 7 (L): N 121.400 121.400 124.355 -2.955 RESID 7 (L): HA 4.120 4.120 3.931 0.189 RESID 7 (L): CA 55.450 55.450 55.596 -0.145 RESID 7 (L): CB 42.690 42.690 41.437 1.253 RESID 7 (L): H 8.200 8.200 8.096 0.104 N HA C CA CB H RESID 4 (T): -1.491 -0.046 ----- -0.694 -1.032 -0.338 RESID 5 (T): -1.803 -0.039 ----- -1.854 9.176 0.397 RESID 6 (P): ----- 0.005 ----- 0.186 1.303 ----- RESID 7 (L): -2.955 0.189 ----- -0.145 1.253 0.104 DATA CS_STAT_INFO N RMS: 2.002 ppm Count: 4 Average Difference: 1.224 +/- 1.830 ppm DATA CS_STAT_INFO HA RMS: 0.117 ppm Count: 5 Average Difference: 0.012 +/- 0.130 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: 1.240 ppm Count: 5 Average Difference: 0.887 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 5.957 ppm Count: 5 Average Difference: -4.026 +/- 4.909 ppm DATA CS_STAT_INFO HN RMS: 0.266 ppm Count: 4 Average Difference: -0.032 +/- 0.305 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.608 0.992 RESID 3 (T): HA 4.610 4.610 4.680 -0.070 RESID 3 (T): CA 60.150 60.150 61.231 -1.081 RESID 3 (T): CB 78.930 78.930 70.591 8.339 RESID 3 (T): H 8.540 8.540 8.114 0.426 RESID 4 (T): N 114.500 114.500 116.144 -1.644 RESID 4 (T): HA 4.560 4.560 4.499 0.061 RESID 4 (T): CA 61.040 61.040 61.256 -0.216 RESID 4 (T): CB 70.610 70.610 69.509 1.101 RESID 4 (T): H 8.270 8.270 8.149 0.121 RESID 5 (T): N 114.400 114.400 115.201 -0.801 RESID 5 (T): HA 4.650 4.650 4.563 0.087 RESID 5 (T): CA 58.030 58.030 60.421 -2.391 RESID 5 (T): CB 77.360 77.360 68.053 9.307 RESID 5 (T): H 8.470 8.470 8.176 0.294 RESID 6 (P): HA 4.460 4.460 4.495 -0.035 RESID 6 (P): CA 62.590 62.590 62.700 -0.110 RESID 6 (P): CB 32.270 32.270 30.174 2.096 RESID 7 (L): N 121.400 121.400 121.020 0.380 RESID 7 (L): HA 4.120 4.120 4.178 -0.058 RESID 7 (L): CA 55.450 55.450 55.903 -0.452 RESID 7 (L): CB 42.690 42.690 42.413 0.277 RESID 7 (L): H 8.200 8.200 7.677 0.523 N HA C CA CB H RESID 4 (T): -1.644 0.061 ----- -0.216 1.101 0.121 RESID 5 (T): -0.801 0.087 ----- -2.391 9.307 0.294 RESID 6 (P): ----- -0.035 ----- -0.110 2.096 ----- RESID 7 (L): 0.380 -0.058 ----- -0.452 0.277 0.523 DATA CS_STAT_INFO N RMS: 1.057 ppm Count: 4 Average Difference: 0.268 +/- 1.181 ppm DATA CS_STAT_INFO HA RMS: 0.064 ppm Count: 5 Average Difference: 0.003 +/- 0.072 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: 1.196 ppm Count: 5 Average Difference: 0.850 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 5.689 ppm Count: 5 Average Difference: -4.224 +/- 4.261 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 4 Average Difference: -0.341 +/- 0.174 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.484 0.116 RESID 3 (T): HA 4.610 4.610 4.572 0.038 RESID 3 (T): CA 60.150 60.150 61.696 -1.546 RESID 3 (T): CB 78.930 78.930 69.803 9.127 RESID 3 (T): H 8.540 8.540 8.173 0.367 RESID 4 (T): N 114.500 114.500 114.744 -0.244 RESID 4 (T): HA 4.560 4.560 4.482 0.078 RESID 4 (T): CA 61.040 61.040 61.456 -0.416 RESID 4 (T): CB 70.610 70.610 69.841 0.769 RESID 4 (T): H 8.270 8.270 8.320 -0.050 RESID 5 (T): N 114.400 114.400 115.907 -1.507 RESID 5 (T): HA 4.650 4.650 4.602 0.048 RESID 5 (T): CA 58.030 58.030 60.206 -2.176 RESID 5 (T): CB 77.360 77.360 68.133 9.227 RESID 5 (T): H 8.470 8.470 8.178 0.292 RESID 6 (P): HA 4.460 4.460 4.479 -0.019 RESID 6 (P): CA 62.590 62.590 62.694 -0.104 RESID 6 (P): CB 32.270 32.270 31.891 0.379 RESID 7 (L): N 121.400 121.400 126.596 -5.196 RESID 7 (L): HA 4.120 4.120 4.226 -0.106 RESID 7 (L): CA 55.450 55.450 55.758 -0.308 RESID 7 (L): CB 42.690 42.690 42.368 0.322 RESID 7 (L): H 8.200 8.200 8.363 -0.163 N HA C CA CB H RESID 4 (T): -0.244 0.078 ----- -0.416 0.769 -0.050 RESID 5 (T): -1.507 0.048 ----- -2.176 9.227 0.292 RESID 6 (P): ----- -0.019 ----- -0.104 0.379 ----- RESID 7 (L): -5.196 -0.106 ----- -0.308 0.322 -0.163 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 4 Average Difference: 1.708 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.065 ppm Count: 5 Average Difference: -0.008 +/- 0.073 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: 1.217 ppm Count: 5 Average Difference: 0.910 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 5.819 ppm Count: 5 Average Difference: -3.965 +/- 4.761 ppm DATA CS_STAT_INFO HN RMS: 0.250 ppm Count: 4 Average Difference: -0.112 +/- 0.258 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.475 -0.875 RESID 3 (T): HA 4.610 4.610 4.519 0.091 RESID 3 (T): CA 60.150 60.150 62.352 -2.203 RESID 3 (T): CB 78.930 78.930 69.755 9.175 RESID 3 (T): H 8.540 8.540 7.904 0.636 RESID 4 (T): N 114.500 114.500 120.866 -6.366 RESID 4 (T): HA 4.560 4.560 4.516 0.044 RESID 4 (T): CA 61.040 61.040 62.088 -1.048 RESID 4 (T): CB 70.610 70.610 69.702 0.908 RESID 4 (T): H 8.270 8.270 8.242 0.028 RESID 5 (T): N 114.400 114.400 116.235 -1.835 RESID 5 (T): HA 4.650 4.650 4.615 0.035 RESID 5 (T): CA 58.030 58.030 59.230 -1.200 RESID 5 (T): CB 77.360 77.360 69.054 8.306 RESID 5 (T): H 8.470 8.470 8.243 0.227 RESID 6 (P): HA 4.460 4.460 4.472 -0.012 RESID 6 (P): CA 62.590 62.590 62.393 0.197 RESID 6 (P): CB 32.270 32.270 32.327 -0.057 RESID 7 (L): N 121.400 121.400 123.378 -1.978 RESID 7 (L): HA 4.120 4.120 4.154 -0.034 RESID 7 (L): CA 55.450 55.450 55.529 -0.078 RESID 7 (L): CB 42.690 42.690 41.029 1.661 RESID 7 (L): H 8.200 8.200 8.298 -0.098 N HA C CA CB H RESID 4 (T): -6.366 0.044 ----- -1.048 0.908 0.028 RESID 5 (T): -1.835 0.035 ----- -1.200 8.306 0.227 RESID 6 (P): ----- -0.012 ----- 0.197 -0.057 ----- RESID 7 (L): -1.978 -0.034 ----- -0.078 1.661 -0.098 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 4 Average Difference: 2.763 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.050 ppm Count: 5 Average Difference: -0.025 +/- 0.049 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: 1.219 ppm Count: 5 Average Difference: 0.866 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 5.599 ppm Count: 5 Average Difference: -3.999 +/- 4.382 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 4 Average Difference: -0.198 +/- 0.321 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.680 -0.080 RESID 3 (T): HA 4.610 4.610 4.685 -0.075 RESID 3 (T): CA 60.150 60.150 61.922 -1.772 RESID 3 (T): CB 78.930 78.930 69.622 9.308 RESID 3 (T): H 8.540 8.540 8.156 0.384 RESID 4 (T): N 114.500 114.500 114.249 0.251 RESID 4 (T): HA 4.560 4.560 4.492 0.069 RESID 4 (T): CA 61.040 61.040 61.245 -0.205 RESID 4 (T): CB 70.610 70.610 70.357 0.253 RESID 4 (T): H 8.270 8.270 7.948 0.322 RESID 5 (T): N 114.400 114.400 114.711 -0.311 RESID 5 (T): HA 4.650 4.650 4.555 0.095 RESID 5 (T): CA 58.030 58.030 60.264 -2.234 RESID 5 (T): CB 77.360 77.360 68.303 9.057 RESID 5 (T): H 8.470 8.470 8.146 0.324 RESID 6 (P): HA 4.460 4.460 4.518 -0.058 RESID 6 (P): CA 62.590 62.590 62.493 0.097 RESID 6 (P): CB 32.270 32.270 29.540 2.730 RESID 7 (L): N 121.400 121.400 121.256 0.144 RESID 7 (L): HA 4.120 4.120 3.991 0.129 RESID 7 (L): CA 55.450 55.450 55.244 0.206 RESID 7 (L): CB 42.690 42.690 41.716 0.974 RESID 7 (L): H 8.200 8.200 7.998 0.202 N HA C CA CB H RESID 4 (T): 0.251 0.069 ----- -0.205 0.253 0.322 RESID 5 (T): -0.311 0.095 ----- -2.234 9.057 0.324 RESID 6 (P): ----- -0.058 ----- 0.097 2.730 ----- RESID 7 (L): 0.144 0.129 ----- 0.206 0.974 0.202 DATA CS_STAT_INFO N RMS: 0.216 ppm Count: 4 Average Difference: -0.001 +/- 0.250 ppm DATA CS_STAT_INFO HA RMS: 0.089 ppm Count: 5 Average Difference: -0.032 +/- 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: 1.282 ppm Count: 5 Average Difference: 0.781 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 5.952 ppm Count: 5 Average Difference: -4.464 +/- 4.401 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 4 Average Difference: -0.308 +/- 0.076 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.129 0.471 RESID 3 (T): HA 4.610 4.610 4.876 -0.266 RESID 3 (T): CA 60.150 60.150 62.054 -1.904 RESID 3 (T): CB 78.930 78.930 70.582 8.348 RESID 3 (T): H 8.540 8.540 8.217 0.323 RESID 4 (T): N 114.500 114.500 113.803 0.697 RESID 4 (T): HA 4.560 4.560 4.490 0.070 RESID 4 (T): CA 61.040 61.040 61.307 -0.267 RESID 4 (T): CB 70.610 70.610 70.067 0.543 RESID 4 (T): H 8.270 8.270 8.146 0.124 RESID 5 (T): N 114.400 114.400 116.418 -2.018 RESID 5 (T): HA 4.650 4.650 4.725 -0.075 RESID 5 (T): CA 58.030 58.030 60.143 -2.113 RESID 5 (T): CB 77.360 77.360 68.180 9.180 RESID 5 (T): H 8.470 8.470 8.196 0.274 RESID 6 (P): HA 4.460 4.460 4.508 -0.048 RESID 6 (P): CA 62.590 62.590 63.257 -0.666 RESID 6 (P): CB 32.270 32.270 30.991 1.279 RESID 7 (L): N 121.400 121.400 123.076 -1.676 RESID 7 (L): HA 4.120 4.120 4.423 -0.303 RESID 7 (L): CA 55.450 55.450 54.256 1.194 RESID 7 (L): CB 42.690 42.690 43.161 -0.471 RESID 7 (L): H 8.200 8.200 8.191 0.009 N HA C CA CB H RESID 4 (T): 0.697 0.070 ----- -0.267 0.543 0.124 RESID 5 (T): -2.018 -0.075 ----- -2.113 9.180 0.274 RESID 6 (P): ----- -0.048 ----- -0.666 1.279 ----- RESID 7 (L): -1.676 -0.303 ----- 1.194 -0.471 0.009 DATA CS_STAT_INFO N RMS: 1.377 ppm Count: 4 Average Difference: 0.631 +/- 1.413 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 5 Average Difference: 0.124 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 5 Average Difference: 0.751 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 5.588 ppm Count: 5 Average Difference: -3.776 +/- 4.605 ppm DATA CS_STAT_INFO HN RMS: 0.221 ppm Count: 4 Average Difference: -0.182 +/- 0.143 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.300 -0.700 RESID 3 (T): HA 4.610 4.610 4.512 0.098 RESID 3 (T): CA 60.150 60.150 61.965 -1.815 RESID 3 (T): CB 78.930 78.930 68.991 9.939 RESID 3 (T): H 8.540 8.540 8.138 0.402 RESID 4 (T): N 114.500 114.500 119.994 -5.494 RESID 4 (T): HA 4.560 4.560 4.445 0.115 RESID 4 (T): CA 61.040 61.040 61.086 -0.046 RESID 4 (T): CB 70.610 70.610 69.949 0.661 RESID 4 (T): H 8.270 8.270 8.464 -0.194 RESID 5 (T): N 114.400 114.400 116.350 -1.950 RESID 5 (T): HA 4.650 4.650 4.623 0.027 RESID 5 (T): CA 58.030 58.030 59.859 -1.829 RESID 5 (T): CB 77.360 77.360 68.611 8.749 RESID 5 (T): H 8.470 8.470 8.134 0.336 RESID 6 (P): HA 4.460 4.460 4.393 0.067 RESID 6 (P): CA 62.590 62.590 62.999 -0.409 RESID 6 (P): CB 32.270 32.270 32.307 -0.037 RESID 7 (L): N 121.400 121.400 120.962 0.438 RESID 7 (L): HA 4.120 4.120 4.175 -0.055 RESID 7 (L): CA 55.450 55.450 55.651 -0.201 RESID 7 (L): CB 42.690 42.690 40.300 2.390 RESID 7 (L): H 8.200 8.200 8.426 -0.226 N HA C CA CB H RESID 4 (T): -5.494 0.115 ----- -0.046 0.661 -0.194 RESID 5 (T): -1.950 0.027 ----- -1.829 8.749 0.336 RESID 6 (P): ----- 0.067 ----- -0.409 -0.037 ----- RESID 7 (L): 0.438 -0.055 ----- -0.201 2.390 -0.226 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 4 Average Difference: 1.927 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.079 ppm Count: 5 Average Difference: -0.050 +/- 0.068 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: 1.170 ppm Count: 5 Average Difference: 0.860 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 6.025 ppm Count: 5 Average Difference: -4.340 +/- 4.671 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 4 Average Difference: -0.079 +/- 0.335 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.084 -0.484 RESID 3 (T): HA 4.610 4.610 4.913 -0.303 RESID 3 (T): CA 60.150 60.150 61.715 -1.565 RESID 3 (T): CB 78.930 78.930 69.191 9.739 RESID 3 (T): H 8.540 8.540 8.392 0.148 RESID 4 (T): N 114.500 114.500 114.877 -0.377 RESID 4 (T): HA 4.560 4.560 4.603 -0.043 RESID 4 (T): CA 61.040 61.040 61.417 -0.377 RESID 4 (T): CB 70.610 70.610 69.425 1.185 RESID 4 (T): H 8.270 8.270 8.638 -0.368 RESID 5 (T): N 114.400 114.400 113.484 0.916 RESID 5 (T): HA 4.650 4.650 4.604 0.046 RESID 5 (T): CA 58.030 58.030 60.127 -2.096 RESID 5 (T): CB 77.360 77.360 68.556 8.804 RESID 5 (T): H 8.470 8.470 8.042 0.428 RESID 6 (P): HA 4.460 4.460 4.807 -0.347 RESID 6 (P): CA 62.590 62.590 62.604 -0.014 RESID 6 (P): CB 32.270 32.270 32.639 -0.369 RESID 7 (L): N 121.400 121.400 119.805 1.595 RESID 7 (L): HA 4.120 4.120 4.585 -0.465 RESID 7 (L): CA 55.450 55.450 54.388 1.062 RESID 7 (L): CB 42.690 42.690 42.483 0.206 RESID 7 (L): H 8.200 8.200 8.504 -0.304 N HA C CA CB H RESID 4 (T): -0.377 -0.043 ----- -0.377 1.185 -0.368 RESID 5 (T): 0.916 0.046 ----- -2.096 8.804 0.428 RESID 6 (P): ----- -0.347 ----- -0.014 -0.369 ----- RESID 7 (L): 1.595 -0.465 ----- 1.062 0.206 -0.304 DATA CS_STAT_INFO N RMS: 0.969 ppm Count: 4 Average Difference: -0.413 +/- 1.013 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 5 Average Difference: 0.222 +/- 0.215 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: 1.274 ppm Count: 5 Average Difference: 0.598 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 5.898 ppm Count: 5 Average Difference: -3.913 +/- 4.934 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 4 Average Difference: 0.024 +/- 0.379 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.089 0.511 RESID 3 (T): HA 4.610 4.610 4.586 0.024 RESID 3 (T): CA 60.150 60.150 61.333 -1.183 RESID 3 (T): CB 78.930 78.930 69.756 9.174 RESID 3 (T): H 8.540 8.540 8.140 0.400 RESID 4 (T): N 114.500 114.500 114.360 0.140 RESID 4 (T): HA 4.560 4.560 4.406 0.154 RESID 4 (T): CA 61.040 61.040 60.907 0.133 RESID 4 (T): CB 70.610 70.610 69.681 0.928 RESID 4 (T): H 8.270 8.270 8.287 -0.017 RESID 5 (T): N 114.400 114.400 115.888 -1.488 RESID 5 (T): HA 4.650 4.650 4.658 -0.008 RESID 5 (T): CA 58.030 58.030 60.411 -2.381 RESID 5 (T): CB 77.360 77.360 67.862 9.498 RESID 5 (T): H 8.470 8.470 8.261 0.209 RESID 6 (P): HA 4.460 4.460 4.548 -0.088 RESID 6 (P): CA 62.590 62.590 62.709 -0.119 RESID 6 (P): CB 32.270 32.270 30.628 1.642 RESID 7 (L): N 121.400 121.400 123.796 -2.396 RESID 7 (L): HA 4.120 4.120 4.335 -0.215 RESID 7 (L): CA 55.450 55.450 55.953 -0.503 RESID 7 (L): CB 42.690 42.690 42.278 0.412 RESID 7 (L): H 8.200 8.200 8.124 0.076 N HA C CA CB H RESID 4 (T): 0.140 0.154 ----- 0.133 0.928 -0.017 RESID 5 (T): -1.488 -0.008 ----- -2.381 9.498 0.209 RESID 6 (P): ----- -0.088 ----- -0.119 1.642 ----- RESID 7 (L): -2.396 -0.215 ----- -0.503 0.412 0.076 DATA CS_STAT_INFO N RMS: 1.435 ppm Count: 4 Average Difference: 0.808 +/- 1.369 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 5 Average Difference: 0.027 +/- 0.137 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 5 Average Difference: 0.811 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 5.968 ppm Count: 5 Average Difference: -4.331 +/- 4.591 ppm DATA CS_STAT_INFO HN RMS: 0.229 ppm Count: 4 Average Difference: -0.167 +/- 0.181 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.479 -0.879 RESID 3 (T): HA 4.610 4.610 4.809 -0.199 RESID 3 (T): CA 60.150 60.150 61.556 -1.406 RESID 3 (T): CB 78.930 78.930 69.843 9.087 RESID 3 (T): H 8.540 8.540 8.698 -0.158 RESID 4 (T): N 114.500 114.500 113.397 1.103 RESID 4 (T): HA 4.560 4.560 4.412 0.148 RESID 4 (T): CA 61.040 61.040 61.083 -0.043 RESID 4 (T): CB 70.610 70.610 69.791 0.819 RESID 4 (T): H 8.270 8.270 8.113 0.157 RESID 5 (T): N 114.400 114.400 114.468 -0.068 RESID 5 (T): HA 4.650 4.650 4.633 0.017 RESID 5 (T): CA 58.030 58.030 60.459 -2.429 RESID 5 (T): CB 77.360 77.360 68.322 9.038 RESID 5 (T): H 8.470 8.470 8.161 0.309 RESID 6 (P): HA 4.460 4.460 4.578 -0.118 RESID 6 (P): CA 62.590 62.590 62.891 -0.301 RESID 6 (P): CB 32.270 32.270 32.074 0.196 RESID 7 (L): N 121.400 121.400 119.868 1.532 RESID 7 (L): HA 4.120 4.120 4.532 -0.412 RESID 7 (L): CA 55.450 55.450 54.506 0.944 RESID 7 (L): CB 42.690 42.690 42.591 0.099 RESID 7 (L): H 8.200 8.200 8.434 -0.234 N HA C CA CB H RESID 4 (T): 1.103 0.148 ----- -0.043 0.819 0.157 RESID 5 (T): -0.068 0.017 ----- -2.429 9.038 0.309 RESID 6 (P): ----- -0.118 ----- -0.301 0.196 ----- RESID 7 (L): 1.532 -0.412 ----- 0.944 0.099 -0.234 DATA CS_STAT_INFO N RMS: 1.042 ppm Count: 4 Average Difference: -0.422 +/- 1.100 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 5 Average Difference: 0.113 +/- 0.213 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: 1.331 ppm Count: 5 Average Difference: 0.647 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 5.744 ppm Count: 5 Average Difference: -3.848 +/- 4.768 ppm DATA CS_STAT_INFO HN RMS: 0.224 ppm Count: 4 Average Difference: -0.019 +/- 0.257 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.329 1.271 RESID 3 (T): HA 4.610 4.610 4.879 -0.269 RESID 3 (T): CA 60.150 60.150 61.805 -1.655 RESID 3 (T): CB 78.930 78.930 71.356 7.574 RESID 3 (T): H 8.540 8.540 8.823 -0.283 RESID 4 (T): N 114.500 114.500 114.056 0.444 RESID 4 (T): HA 4.560 4.560 4.707 -0.147 RESID 4 (T): CA 61.040 61.040 61.323 -0.283 RESID 4 (T): CB 70.610 70.610 69.994 0.616 RESID 4 (T): H 8.270 8.270 8.940 -0.670 RESID 5 (T): N 114.400 114.400 115.155 -0.755 RESID 5 (T): HA 4.650 4.650 4.615 0.035 RESID 5 (T): CA 58.030 58.030 59.926 -1.896 RESID 5 (T): CB 77.360 77.360 69.971 7.389 RESID 5 (T): H 8.470 8.470 7.981 0.489 RESID 6 (P): HA 4.460 4.460 4.327 0.133 RESID 6 (P): CA 62.590 62.590 63.155 -0.565 RESID 6 (P): CB 32.270 32.270 32.164 0.106 RESID 7 (L): N 121.400 121.400 123.800 -2.400 RESID 7 (L): HA 4.120 4.120 4.184 -0.064 RESID 7 (L): CA 55.450 55.450 55.323 0.127 RESID 7 (L): CB 42.690 42.690 41.979 0.711 RESID 7 (L): H 8.200 8.200 8.323 -0.123 N HA C CA CB H RESID 4 (T): 0.444 -0.147 ----- -0.283 0.616 -0.670 RESID 5 (T): -0.755 0.035 ----- -1.896 7.389 0.489 RESID 6 (P): ----- 0.133 ----- -0.565 0.106 ----- RESID 7 (L): -2.400 -0.064 ----- 0.127 0.711 -0.123 DATA CS_STAT_INFO N RMS: 1.427 ppm Count: 4 Average Difference: 0.360 +/- 1.594 ppm DATA CS_STAT_INFO HA RMS: 0.153 ppm Count: 5 Average Difference: 0.062 +/- 0.156 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: 1.162 ppm Count: 5 Average Difference: 0.854 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 4.751 ppm Count: 5 Average Difference: -3.279 +/- 3.843 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 4 Average Difference: 0.147 +/- 0.482 ppm