For BMRB entry 17618: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.588 -3.088 RESID 2 (W): HA 4.420 4.420 4.539 -0.119 RESID 2 (W): H 8.080 8.080 8.464 -0.384 RESID 3 (W): N 117.300 117.300 119.236 -1.936 RESID 3 (W): HA 4.360 4.360 3.624 0.736 RESID 3 (W): H 7.180 7.180 8.461 -1.281 RESID 4 (L): N 120.600 120.600 122.132 -1.532 RESID 4 (L): HA 4.080 4.080 3.063 1.017 RESID 4 (L): H 7.430 7.430 6.927 0.503 RESID 5 (A): N 117.300 117.300 120.464 -3.164 RESID 5 (A): HA 4.170 4.170 3.968 0.202 RESID 5 (A): H 7.910 7.910 7.626 0.284 RESID 6 (L): N 115.100 115.100 116.901 -1.801 RESID 6 (L): HA 4.270 4.270 4.197 0.073 RESID 6 (L): H 7.810 7.810 7.134 0.676 RESID 7 (A): N 113.400 113.400 122.259 -8.859 RESID 7 (A): HA 4.310 4.310 4.189 0.121 RESID 7 (A): H 7.890 7.890 7.288 0.602 RESID 8 (L): N 118.300 118.300 117.059 1.241 RESID 8 (L): HA 4.420 4.420 4.115 0.305 RESID 8 (L): H 7.830 7.830 7.537 0.293 RESID 9 (A): N 120.500 120.500 118.380 2.120 RESID 9 (A): HA 4.400 4.400 4.572 -0.172 RESID 9 (A): H 8.140 8.140 7.319 0.821 RESID 10 (P): HA 4.120 4.120 4.403 -0.283 RESID 11 (A): N 117.000 117.000 121.579 -4.579 RESID 11 (A): HA 4.200 4.200 4.089 0.111 RESID 11 (A): H 7.350 7.350 8.428 -1.078 RESID 12 (L): N 117.000 117.000 119.993 -2.993 RESID 12 (L): HA 4.230 4.230 3.952 0.278 RESID 12 (L): H 8.270 8.270 7.842 0.428 RESID 13 (A): N 119.800 119.800 120.852 -1.052 RESID 13 (A): HA 4.220 4.220 4.066 0.154 RESID 13 (A): H 8.440 8.440 7.847 0.593 RESID 14 (L): N 117.300 117.300 120.044 -2.744 RESID 14 (L): HA 4.410 4.410 4.346 0.064 RESID 14 (L): H 8.260 8.260 7.421 0.839 RESID 15 (A): N 121.100 121.100 122.148 -1.048 RESID 15 (A): HA 4.390 4.390 4.349 0.041 RESID 15 (A): H 8.490 8.490 8.807 -0.317 RESID 16 (L): N 117.300 117.300 119.153 -1.853 RESID 16 (L): HA 4.280 4.280 4.123 0.157 RESID 16 (L): H 8.610 8.610 8.686 -0.076 RESID 17 (W): N 121.300 121.300 120.103 1.197 RESID 17 (W): HA 4.450 4.450 4.419 0.031 RESID 17 (W): H 8.820 8.820 7.871 0.949 RESID 18 (W): N 120.600 120.600 122.660 -2.060 RESID 18 (W): HA 4.010 4.010 3.202 0.808 RESID 18 (W): H 9.140 9.140 8.611 0.529 N HA C CA CB H RESID 3 (W): -1.936 0.736 ----- ----- ----- -1.281 RESID 4 (L): -1.532 1.017 ----- ----- ----- 0.503 RESID 5 (A): -3.164 0.202 ----- ----- ----- 0.284 RESID 6 (L): -1.801 0.073 ----- ----- ----- 0.676 RESID 7 (A): -8.859 0.121 ----- ----- ----- 0.602 RESID 8 (L): 1.241 0.305 ----- ----- ----- 0.293 RESID 9 (A): 2.120 -0.172 ----- ----- ----- 0.821 RESID 10 (P): ----- -0.283 ----- ----- ----- ----- RESID 11 (A): -4.579 0.111 ----- ----- ----- -1.078 RESID 12 (L): -2.993 0.278 ----- ----- ----- 0.428 RESID 13 (A): -1.052 0.154 ----- ----- ----- 0.593 RESID 14 (L): -2.744 0.064 ----- ----- ----- 0.839 RESID 15 (A): -1.048 0.041 ----- ----- ----- -0.317 RESID 16 (L): -1.853 0.157 ----- ----- ----- -0.076 RESID 17 (W): 1.197 0.031 ----- ----- ----- 0.949 RESID 18 (W): -2.060 0.808 ----- ----- ----- 0.529 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 16 Average Difference: 2.009 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 17 Average Difference: -0.207 +/- 0.346 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 16 Average Difference: -0.211 +/- 0.667 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.372 -2.872 RESID 2 (W): HA 4.420 4.420 4.615 -0.195 RESID 2 (W): H 8.080 8.080 8.470 -0.390 RESID 3 (W): N 117.300 117.300 119.142 -1.842 RESID 3 (W): HA 4.360 4.360 3.639 0.721 RESID 3 (W): H 7.180 7.180 8.404 -1.224 RESID 4 (L): N 120.600 120.600 123.071 -2.471 RESID 4 (L): HA 4.080 4.080 2.850 1.230 RESID 4 (L): H 7.430 7.430 6.860 0.570 RESID 5 (A): N 117.300 117.300 120.526 -3.226 RESID 5 (A): HA 4.170 4.170 3.813 0.357 RESID 5 (A): H 7.910 7.910 7.408 0.502 RESID 6 (L): N 115.100 115.100 117.478 -2.378 RESID 6 (L): HA 4.270 4.270 4.014 0.256 RESID 6 (L): H 7.810 7.810 7.352 0.458 RESID 7 (A): N 113.400 113.400 119.231 -5.831 RESID 7 (A): HA 4.310 4.310 4.255 0.055 RESID 7 (A): H 7.890 7.890 7.649 0.241 RESID 8 (L): N 118.300 118.300 117.128 1.172 RESID 8 (L): HA 4.420 4.420 4.413 0.007 RESID 8 (L): H 7.830 7.830 7.617 0.213 RESID 9 (A): N 120.500 120.500 119.723 0.777 RESID 9 (A): HA 4.400 4.400 4.691 -0.291 RESID 9 (A): H 8.140 8.140 7.506 0.634 RESID 10 (P): HA 4.120 4.120 4.589 -0.469 RESID 11 (A): N 117.000 117.000 124.190 -7.190 RESID 11 (A): HA 4.200 4.200 4.102 0.098 RESID 11 (A): H 7.350 7.350 8.503 -1.153 RESID 12 (L): N 117.000 117.000 120.030 -3.030 RESID 12 (L): HA 4.230 4.230 3.948 0.282 RESID 12 (L): H 8.270 8.270 7.813 0.457 RESID 13 (A): N 119.800 119.800 120.687 -0.887 RESID 13 (A): HA 4.220 4.220 4.077 0.143 RESID 13 (A): H 8.440 8.440 7.881 0.559 RESID 14 (L): N 117.300 117.300 119.883 -2.583 RESID 14 (L): HA 4.410 4.410 4.374 0.036 RESID 14 (L): H 8.260 8.260 7.504 0.756 RESID 15 (A): N 121.100 121.100 122.260 -1.160 RESID 15 (A): HA 4.390 4.390 4.357 0.033 RESID 15 (A): H 8.490 8.490 8.757 -0.267 RESID 16 (L): N 117.300 117.300 119.122 -1.822 RESID 16 (L): HA 4.280 4.280 4.124 0.156 RESID 16 (L): H 8.610 8.610 8.690 -0.080 RESID 17 (W): N 121.300 121.300 120.103 1.197 RESID 17 (W): HA 4.450 4.450 4.421 0.029 RESID 17 (W): H 8.820 8.820 7.857 0.963 RESID 18 (W): N 120.600 120.600 122.667 -2.067 RESID 18 (W): HA 4.010 4.010 3.185 0.825 RESID 18 (W): H 9.140 9.140 8.608 0.532 N HA C CA CB H RESID 3 (W): -1.842 0.721 ----- ----- ----- -1.224 RESID 4 (L): -2.471 1.230 ----- ----- ----- 0.570 RESID 5 (A): -3.226 0.357 ----- ----- ----- 0.502 RESID 6 (L): -2.378 0.256 ----- ----- ----- 0.458 RESID 7 (A): -5.831 0.055 ----- ----- ----- 0.241 RESID 8 (L): 1.172 0.007 ----- ----- ----- 0.213 RESID 9 (A): 0.777 -0.291 ----- ----- ----- 0.634 RESID 10 (P): ----- -0.469 ----- ----- ----- ----- RESID 11 (A): -7.190 0.098 ----- ----- ----- -1.153 RESID 12 (L): -3.030 0.282 ----- ----- ----- 0.457 RESID 13 (A): -0.887 0.143 ----- ----- ----- 0.559 RESID 14 (L): -2.583 0.036 ----- ----- ----- 0.756 RESID 15 (A): -1.160 0.033 ----- ----- ----- -0.267 RESID 16 (L): -1.822 0.156 ----- ----- ----- -0.080 RESID 17 (W): 1.197 0.029 ----- ----- ----- 0.963 RESID 18 (W): -2.067 0.825 ----- ----- ----- 0.532 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 16 Average Difference: 2.138 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 17 Average Difference: -0.192 +/- 0.415 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 16 Average Difference: -0.173 +/- 0.642 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.436 -2.936 RESID 2 (W): HA 4.420 4.420 4.588 -0.168 RESID 2 (W): H 8.080 8.080 8.476 -0.396 RESID 3 (W): N 117.300 117.300 119.117 -1.817 RESID 3 (W): HA 4.360 4.360 3.716 0.644 RESID 3 (W): H 7.180 7.180 8.498 -1.318 RESID 4 (L): N 120.600 120.600 121.784 -1.184 RESID 4 (L): HA 4.080 4.080 3.089 0.991 RESID 4 (L): H 7.430 7.430 6.848 0.582 RESID 5 (A): N 117.300 117.300 120.741 -3.441 RESID 5 (A): HA 4.170 4.170 3.955 0.215 RESID 5 (A): H 7.910 7.910 7.563 0.347 RESID 6 (L): N 115.100 115.100 117.170 -2.070 RESID 6 (L): HA 4.270 4.270 4.066 0.204 RESID 6 (L): H 7.810 7.810 7.265 0.545 RESID 7 (A): N 113.400 113.400 119.945 -6.545 RESID 7 (A): HA 4.310 4.310 4.241 0.069 RESID 7 (A): H 7.890 7.890 7.139 0.751 RESID 8 (L): N 118.300 118.300 117.428 0.872 RESID 8 (L): HA 4.420 4.420 4.395 0.025 RESID 8 (L): H 7.830 7.830 7.573 0.257 RESID 9 (A): N 120.500 120.500 119.777 0.723 RESID 9 (A): HA 4.400 4.400 4.675 -0.275 RESID 9 (A): H 8.140 8.140 7.507 0.633 RESID 10 (P): HA 4.120 4.120 4.623 -0.503 RESID 11 (A): N 117.000 117.000 124.628 -7.628 RESID 11 (A): HA 4.200 4.200 4.093 0.107 RESID 11 (A): H 7.350 7.350 8.512 -1.162 RESID 12 (L): N 117.000 117.000 119.997 -2.997 RESID 12 (L): HA 4.230 4.230 3.944 0.286 RESID 12 (L): H 8.270 8.270 7.839 0.431 RESID 13 (A): N 119.800 119.800 120.797 -0.997 RESID 13 (A): HA 4.220 4.220 4.076 0.144 RESID 13 (A): H 8.440 8.440 7.846 0.594 RESID 14 (L): N 117.300 117.300 119.992 -2.692 RESID 14 (L): HA 4.410 4.410 4.355 0.055 RESID 14 (L): H 8.260 8.260 7.452 0.808 RESID 15 (A): N 121.100 121.100 122.227 -1.127 RESID 15 (A): HA 4.390 4.390 4.347 0.043 RESID 15 (A): H 8.490 8.490 8.795 -0.305 RESID 16 (L): N 117.300 117.300 119.108 -1.808 RESID 16 (L): HA 4.280 4.280 4.119 0.161 RESID 16 (L): H 8.610 8.610 8.689 -0.079 RESID 17 (W): N 121.300 121.300 120.072 1.228 RESID 17 (W): HA 4.450 4.450 4.423 0.027 RESID 17 (W): H 8.820 8.820 7.859 0.961 RESID 18 (W): N 120.600 120.600 122.661 -2.061 RESID 18 (W): HA 4.010 4.010 3.192 0.818 RESID 18 (W): H 9.140 9.140 8.596 0.544 N HA C CA CB H RESID 3 (W): -1.817 0.644 ----- ----- ----- -1.318 RESID 4 (L): -1.184 0.991 ----- ----- ----- 0.582 RESID 5 (A): -3.441 0.215 ----- ----- ----- 0.347 RESID 6 (L): -2.070 0.204 ----- ----- ----- 0.545 RESID 7 (A): -6.545 0.069 ----- ----- ----- 0.751 RESID 8 (L): 0.872 0.025 ----- ----- ----- 0.257 RESID 9 (A): 0.723 -0.275 ----- ----- ----- 0.633 RESID 10 (P): ----- -0.503 ----- ----- ----- ----- RESID 11 (A): -7.628 0.107 ----- ----- ----- -1.162 RESID 12 (L): -2.997 0.286 ----- ----- ----- 0.431 RESID 13 (A): -0.997 0.144 ----- ----- ----- 0.594 RESID 14 (L): -2.692 0.055 ----- ----- ----- 0.808 RESID 15 (A): -1.127 0.043 ----- ----- ----- -0.305 RESID 16 (L): -1.808 0.161 ----- ----- ----- -0.079 RESID 17 (W): 1.228 0.027 ----- ----- ----- 0.961 RESID 18 (W): -2.061 0.818 ----- ----- ----- 0.544 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 16 Average Difference: 2.155 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 17 Average Difference: -0.167 +/- 0.370 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 16 Average Difference: -0.200 +/- 0.678 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.426 -2.926 RESID 2 (W): HA 4.420 4.420 4.541 -0.121 RESID 2 (W): H 8.080 8.080 8.461 -0.381 RESID 3 (W): N 117.300 117.300 119.193 -1.893 RESID 3 (W): HA 4.360 4.360 3.568 0.792 RESID 3 (W): H 7.180 7.180 8.415 -1.235 RESID 4 (L): N 120.600 120.600 121.948 -1.348 RESID 4 (L): HA 4.080 4.080 3.148 0.932 RESID 4 (L): H 7.430 7.430 6.960 0.470 RESID 5 (A): N 117.300 117.300 121.599 -4.299 RESID 5 (A): HA 4.170 4.170 3.990 0.180 RESID 5 (A): H 7.910 7.910 7.851 0.059 RESID 6 (L): N 115.100 115.100 116.606 -1.506 RESID 6 (L): HA 4.270 4.270 4.138 0.132 RESID 6 (L): H 7.810 7.810 7.090 0.720 RESID 7 (A): N 113.400 113.400 120.779 -7.379 RESID 7 (A): HA 4.310 4.310 4.223 0.087 RESID 7 (A): H 7.890 7.890 7.203 0.687 RESID 8 (L): N 118.300 118.300 117.528 0.772 RESID 8 (L): HA 4.420 4.420 4.150 0.270 RESID 8 (L): H 7.830 7.830 7.389 0.441 RESID 9 (A): N 120.500 120.500 118.684 1.816 RESID 9 (A): HA 4.400 4.400 4.578 -0.178 RESID 9 (A): H 8.140 8.140 7.366 0.774 RESID 10 (P): HA 4.120 4.120 4.400 -0.280 RESID 11 (A): N 117.000 117.000 123.256 -6.256 RESID 11 (A): HA 4.200 4.200 4.066 0.134 RESID 11 (A): H 7.350 7.350 8.472 -1.122 RESID 12 (L): N 117.000 117.000 119.891 -2.891 RESID 12 (L): HA 4.230 4.230 3.941 0.289 RESID 12 (L): H 8.270 8.270 7.784 0.486 RESID 13 (A): N 119.800 119.800 121.008 -1.208 RESID 13 (A): HA 4.220 4.220 4.051 0.169 RESID 13 (A): H 8.440 8.440 7.757 0.683 RESID 14 (L): N 117.300 117.300 120.064 -2.764 RESID 14 (L): HA 4.410 4.410 4.305 0.105 RESID 14 (L): H 8.260 8.260 7.370 0.890 RESID 15 (A): N 121.100 121.100 121.925 -0.825 RESID 15 (A): HA 4.390 4.390 4.339 0.051 RESID 15 (A): H 8.490 8.490 8.813 -0.323 RESID 16 (L): N 117.300 117.300 119.258 -1.958 RESID 16 (L): HA 4.280 4.280 4.128 0.152 RESID 16 (L): H 8.610 8.610 8.517 0.093 RESID 17 (W): N 121.300 121.300 120.140 1.160 RESID 17 (W): HA 4.450 4.450 4.406 0.044 RESID 17 (W): H 8.820 8.820 7.884 0.936 RESID 18 (W): N 120.600 120.600 122.635 -2.035 RESID 18 (W): HA 4.010 4.010 3.186 0.824 RESID 18 (W): H 9.140 9.140 8.540 0.600 N HA C CA CB H RESID 3 (W): -1.893 0.792 ----- ----- ----- -1.235 RESID 4 (L): -1.348 0.932 ----- ----- ----- 0.470 RESID 5 (A): -4.299 0.180 ----- ----- ----- 0.059 RESID 6 (L): -1.506 0.132 ----- ----- ----- 0.720 RESID 7 (A): -7.379 0.087 ----- ----- ----- 0.687 RESID 8 (L): 0.772 0.270 ----- ----- ----- 0.441 RESID 9 (A): 1.816 -0.178 ----- ----- ----- 0.774 RESID 10 (P): ----- -0.280 ----- ----- ----- ----- RESID 11 (A): -6.256 0.134 ----- ----- ----- -1.122 RESID 12 (L): -2.891 0.289 ----- ----- ----- 0.486 RESID 13 (A): -1.208 0.169 ----- ----- ----- 0.683 RESID 14 (L): -2.764 0.105 ----- ----- ----- 0.890 RESID 15 (A): -0.825 0.051 ----- ----- ----- -0.323 RESID 16 (L): -1.958 0.152 ----- ----- ----- 0.093 RESID 17 (W): 1.160 0.044 ----- ----- ----- 0.936 RESID 18 (W): -2.035 0.824 ----- ----- ----- 0.600 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 16 Average Difference: 2.096 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 17 Average Difference: -0.211 +/- 0.340 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 16 Average Difference: -0.236 +/- 0.678 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.460 -2.960 RESID 2 (W): HA 4.420 4.420 4.586 -0.166 RESID 2 (W): H 8.080 8.080 8.456 -0.376 RESID 3 (W): N 117.300 117.300 119.190 -1.890 RESID 3 (W): HA 4.360 4.360 3.649 0.711 RESID 3 (W): H 7.180 7.180 8.461 -1.281 RESID 4 (L): N 120.600 120.600 121.484 -0.884 RESID 4 (L): HA 4.080 4.080 3.152 0.928 RESID 4 (L): H 7.430 7.430 6.872 0.558 RESID 5 (A): N 117.300 117.300 121.342 -4.042 RESID 5 (A): HA 4.170 4.170 4.013 0.157 RESID 5 (A): H 7.910 7.910 7.741 0.169 RESID 6 (L): N 115.100 115.100 117.781 -2.681 RESID 6 (L): HA 4.270 4.270 4.085 0.185 RESID 6 (L): H 7.810 7.810 7.099 0.711 RESID 7 (A): N 113.400 113.400 120.888 -7.488 RESID 7 (A): HA 4.310 4.310 4.270 0.040 RESID 7 (A): H 7.890 7.890 7.456 0.434 RESID 8 (L): N 118.300 118.300 117.934 0.366 RESID 8 (L): HA 4.420 4.420 4.254 0.166 RESID 8 (L): H 7.830 7.830 7.266 0.564 RESID 9 (A): N 120.500 120.500 119.351 1.149 RESID 9 (A): HA 4.400 4.400 4.609 -0.209 RESID 9 (A): H 8.140 8.140 7.458 0.682 RESID 10 (P): HA 4.120 4.120 4.592 -0.472 RESID 11 (A): N 117.000 117.000 123.180 -6.180 RESID 11 (A): HA 4.200 4.200 4.115 0.085 RESID 11 (A): H 7.350 7.350 8.486 -1.136 RESID 12 (L): N 117.000 117.000 119.886 -2.886 RESID 12 (L): HA 4.230 4.230 3.967 0.263 RESID 12 (L): H 8.270 8.270 7.909 0.361 RESID 13 (A): N 119.800 119.800 120.467 -0.667 RESID 13 (A): HA 4.220 4.220 4.121 0.099 RESID 13 (A): H 8.440 8.440 7.803 0.637 RESID 14 (L): N 117.300 117.300 120.251 -2.951 RESID 14 (L): HA 4.410 4.410 4.319 0.091 RESID 14 (L): H 8.260 8.260 7.501 0.759 RESID 15 (A): N 121.100 121.100 122.168 -1.068 RESID 15 (A): HA 4.390 4.390 4.353 0.037 RESID 15 (A): H 8.490 8.490 8.730 -0.240 RESID 16 (L): N 117.300 117.300 118.869 -1.569 RESID 16 (L): HA 4.280 4.280 4.053 0.227 RESID 16 (L): H 8.610 8.610 8.425 0.185 RESID 17 (W): N 121.300 121.300 120.628 0.672 RESID 17 (W): HA 4.450 4.450 4.427 0.023 RESID 17 (W): H 8.820 8.820 7.901 0.919 RESID 18 (W): N 120.600 120.600 122.651 -2.051 RESID 18 (W): HA 4.010 4.010 3.235 0.775 RESID 18 (W): H 9.140 9.140 8.641 0.499 N HA C CA CB H RESID 3 (W): -1.890 0.711 ----- ----- ----- -1.281 RESID 4 (L): -0.884 0.928 ----- ----- ----- 0.558 RESID 5 (A): -4.042 0.157 ----- ----- ----- 0.169 RESID 6 (L): -2.681 0.185 ----- ----- ----- 0.711 RESID 7 (A): -7.488 0.040 ----- ----- ----- 0.434 RESID 8 (L): 0.366 0.166 ----- ----- ----- 0.564 RESID 9 (A): 1.149 -0.209 ----- ----- ----- 0.682 RESID 10 (P): ----- -0.472 ----- ----- ----- ----- RESID 11 (A): -6.180 0.085 ----- ----- ----- -1.136 RESID 12 (L): -2.886 0.263 ----- ----- ----- 0.361 RESID 13 (A): -0.667 0.099 ----- ----- ----- 0.637 RESID 14 (L): -2.951 0.091 ----- ----- ----- 0.759 RESID 15 (A): -1.068 0.037 ----- ----- ----- -0.240 RESID 16 (L): -1.569 0.227 ----- ----- ----- 0.185 RESID 17 (W): 0.672 0.023 ----- ----- ----- 0.919 RESID 18 (W): -2.051 0.775 ----- ----- ----- 0.499 DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 16 Average Difference: 2.196 +/- 2.323 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 17 Average Difference: -0.173 +/- 0.353 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 16 Average Difference: -0.215 +/- 0.656 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.439 -2.939 RESID 2 (W): HA 4.420 4.420 4.596 -0.176 RESID 2 (W): H 8.080 8.080 8.466 -0.386 RESID 3 (W): N 117.300 117.300 119.229 -1.929 RESID 3 (W): HA 4.360 4.360 3.685 0.675 RESID 3 (W): H 7.180 7.180 8.477 -1.297 RESID 4 (L): N 120.600 120.600 121.502 -0.902 RESID 4 (L): HA 4.080 4.080 3.165 0.915 RESID 4 (L): H 7.430 7.430 6.882 0.548 RESID 5 (A): N 117.300 117.300 121.340 -4.040 RESID 5 (A): HA 4.170 4.170 4.007 0.163 RESID 5 (A): H 7.910 7.910 7.725 0.185 RESID 6 (L): N 115.100 115.100 117.383 -2.283 RESID 6 (L): HA 4.270 4.270 4.071 0.199 RESID 6 (L): H 7.810 7.810 7.037 0.773 RESID 7 (A): N 113.400 113.400 120.157 -6.757 RESID 7 (A): HA 4.310 4.310 4.246 0.064 RESID 7 (A): H 7.890 7.890 7.210 0.680 RESID 8 (L): N 118.300 118.300 117.586 0.714 RESID 8 (L): HA 4.420 4.420 4.314 0.106 RESID 8 (L): H 7.830 7.830 7.218 0.612 RESID 9 (A): N 120.500 120.500 119.286 1.214 RESID 9 (A): HA 4.400 4.400 4.640 -0.240 RESID 9 (A): H 8.140 8.140 7.553 0.587 RESID 10 (P): HA 4.120 4.120 4.545 -0.425 RESID 11 (A): N 117.000 117.000 122.441 -5.441 RESID 11 (A): HA 4.200 4.200 4.130 0.070 RESID 11 (A): H 7.350 7.350 8.458 -1.108 RESID 12 (L): N 117.000 117.000 119.931 -2.931 RESID 12 (L): HA 4.230 4.230 3.954 0.276 RESID 12 (L): H 8.270 8.270 7.920 0.350 RESID 13 (A): N 119.800 119.800 120.622 -0.822 RESID 13 (A): HA 4.220 4.220 4.111 0.109 RESID 13 (A): H 8.440 8.440 7.913 0.527 RESID 14 (L): N 117.300 117.300 120.351 -3.051 RESID 14 (L): HA 4.410 4.410 4.366 0.044 RESID 14 (L): H 8.260 8.260 7.478 0.782 RESID 15 (A): N 121.100 121.100 122.051 -0.951 RESID 15 (A): HA 4.390 4.390 4.358 0.032 RESID 15 (A): H 8.490 8.490 8.717 -0.227 RESID 16 (L): N 117.300 117.300 118.922 -1.622 RESID 16 (L): HA 4.280 4.280 4.050 0.230 RESID 16 (L): H 8.610 8.610 8.570 0.040 RESID 17 (W): N 121.300 121.300 120.677 0.623 RESID 17 (W): HA 4.450 4.450 4.423 0.027 RESID 17 (W): H 8.820 8.820 7.899 0.921 RESID 18 (W): N 120.600 120.600 122.609 -2.009 RESID 18 (W): HA 4.010 4.010 3.247 0.763 RESID 18 (W): H 9.140 9.140 8.583 0.557 N HA C CA CB H RESID 3 (W): -1.929 0.675 ----- ----- ----- -1.297 RESID 4 (L): -0.902 0.915 ----- ----- ----- 0.548 RESID 5 (A): -4.040 0.163 ----- ----- ----- 0.185 RESID 6 (L): -2.283 0.199 ----- ----- ----- 0.773 RESID 7 (A): -6.757 0.064 ----- ----- ----- 0.680 RESID 8 (L): 0.714 0.106 ----- ----- ----- 0.612 RESID 9 (A): 1.214 -0.240 ----- ----- ----- 0.587 RESID 10 (P): ----- -0.425 ----- ----- ----- ----- RESID 11 (A): -5.441 0.070 ----- ----- ----- -1.108 RESID 12 (L): -2.931 0.276 ----- ----- ----- 0.350 RESID 13 (A): -0.822 0.109 ----- ----- ----- 0.527 RESID 14 (L): -3.051 0.044 ----- ----- ----- 0.782 RESID 15 (A): -0.951 0.032 ----- ----- ----- -0.227 RESID 16 (L): -1.622 0.230 ----- ----- ----- 0.040 RESID 17 (W): 0.623 0.027 ----- ----- ----- 0.921 RESID 18 (W): -2.009 0.763 ----- ----- ----- 0.557 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 16 Average Difference: 2.070 +/- 2.159 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 17 Average Difference: -0.167 +/- 0.345 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 16 Average Difference: -0.222 +/- 0.664 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.536 -3.036 RESID 2 (W): HA 4.420 4.420 4.573 -0.153 RESID 2 (W): H 8.080 8.080 8.461 -0.381 RESID 3 (W): N 117.300 117.300 119.111 -1.811 RESID 3 (W): HA 4.360 4.360 3.663 0.697 RESID 3 (W): H 7.180 7.180 8.476 -1.296 RESID 4 (L): N 120.600 120.600 121.707 -1.107 RESID 4 (L): HA 4.080 4.080 3.155 0.925 RESID 4 (L): H 7.430 7.430 6.892 0.538 RESID 5 (A): N 117.300 117.300 121.339 -4.039 RESID 5 (A): HA 4.170 4.170 4.017 0.153 RESID 5 (A): H 7.910 7.910 7.807 0.103 RESID 6 (L): N 115.100 115.100 118.500 -3.400 RESID 6 (L): HA 4.270 4.270 4.082 0.188 RESID 6 (L): H 7.810 7.810 7.146 0.664 RESID 7 (A): N 113.400 113.400 121.252 -7.852 RESID 7 (A): HA 4.310 4.310 4.206 0.104 RESID 7 (A): H 7.890 7.890 7.359 0.531 RESID 8 (L): N 118.300 118.300 118.493 -0.193 RESID 8 (L): HA 4.420 4.420 4.292 0.128 RESID 8 (L): H 7.830 7.830 7.446 0.384 RESID 9 (A): N 120.500 120.500 119.434 1.066 RESID 9 (A): HA 4.400 4.400 4.591 -0.191 RESID 9 (A): H 8.140 8.140 7.302 0.838 RESID 10 (P): HA 4.120 4.120 4.593 -0.473 RESID 11 (A): N 117.000 117.000 120.966 -3.966 RESID 11 (A): HA 4.200 4.200 4.155 0.045 RESID 11 (A): H 7.350 7.350 8.405 -1.055 RESID 12 (L): N 117.000 117.000 119.881 -2.881 RESID 12 (L): HA 4.230 4.230 3.975 0.255 RESID 12 (L): H 8.270 8.270 7.943 0.327 RESID 13 (A): N 119.800 119.800 120.521 -0.721 RESID 13 (A): HA 4.220 4.220 4.121 0.099 RESID 13 (A): H 8.440 8.440 8.038 0.402 RESID 14 (L): N 117.300 117.300 120.223 -2.923 RESID 14 (L): HA 4.410 4.410 4.395 0.015 RESID 14 (L): H 8.260 8.260 7.485 0.775 RESID 15 (A): N 121.100 121.100 122.330 -1.230 RESID 15 (A): HA 4.390 4.390 4.376 0.014 RESID 15 (A): H 8.490 8.490 8.807 -0.317 RESID 16 (L): N 117.300 117.300 118.965 -1.665 RESID 16 (L): HA 4.280 4.280 4.151 0.129 RESID 16 (L): H 8.610 8.610 8.556 0.054 RESID 17 (W): N 121.300 121.300 120.114 1.186 RESID 17 (W): HA 4.450 4.450 4.420 0.030 RESID 17 (W): H 8.820 8.820 7.868 0.952 RESID 18 (W): N 120.600 120.600 122.659 -2.059 RESID 18 (W): HA 4.010 4.010 3.261 0.749 RESID 18 (W): H 9.140 9.140 8.645 0.495 N HA C CA CB H RESID 3 (W): -1.811 0.697 ----- ----- ----- -1.296 RESID 4 (L): -1.107 0.925 ----- ----- ----- 0.538 RESID 5 (A): -4.039 0.153 ----- ----- ----- 0.103 RESID 6 (L): -3.400 0.188 ----- ----- ----- 0.664 RESID 7 (A): -7.852 0.104 ----- ----- ----- 0.531 RESID 8 (L): -0.193 0.128 ----- ----- ----- 0.384 RESID 9 (A): 1.066 -0.191 ----- ----- ----- 0.838 RESID 10 (P): ----- -0.473 ----- ----- ----- ----- RESID 11 (A): -3.966 0.045 ----- ----- ----- -1.055 RESID 12 (L): -2.881 0.255 ----- ----- ----- 0.327 RESID 13 (A): -0.721 0.099 ----- ----- ----- 0.402 RESID 14 (L): -2.923 0.015 ----- ----- ----- 0.775 RESID 15 (A): -1.230 0.014 ----- ----- ----- -0.317 RESID 16 (L): -1.665 0.129 ----- ----- ----- 0.054 RESID 17 (W): 1.186 0.030 ----- ----- ----- 0.952 RESID 18 (W): -2.059 0.749 ----- ----- ----- 0.495 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 16 Average Difference: 2.164 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 17 Average Difference: -0.159 +/- 0.348 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 16 Average Difference: -0.188 +/- 0.651 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.484 -2.984 RESID 2 (W): HA 4.420 4.420 4.564 -0.144 RESID 2 (W): H 8.080 8.080 8.462 -0.382 RESID 3 (W): N 117.300 117.300 119.153 -1.853 RESID 3 (W): HA 4.360 4.360 3.657 0.703 RESID 3 (W): H 7.180 7.180 8.460 -1.280 RESID 4 (L): N 120.600 120.600 121.758 -1.158 RESID 4 (L): HA 4.080 4.080 3.163 0.917 RESID 4 (L): H 7.430 7.430 6.899 0.531 RESID 5 (A): N 117.300 117.300 121.377 -4.077 RESID 5 (A): HA 4.170 4.170 3.995 0.175 RESID 5 (A): H 7.910 7.910 7.729 0.181 RESID 6 (L): N 115.100 115.100 117.673 -2.573 RESID 6 (L): HA 4.270 4.270 4.069 0.201 RESID 6 (L): H 7.810 7.810 7.089 0.721 RESID 7 (A): N 113.400 113.400 121.121 -7.721 RESID 7 (A): HA 4.310 4.310 4.215 0.095 RESID 7 (A): H 7.890 7.890 7.361 0.529 RESID 8 (L): N 118.300 118.300 118.632 -0.332 RESID 8 (L): HA 4.420 4.420 4.276 0.144 RESID 8 (L): H 7.830 7.830 7.448 0.382 RESID 9 (A): N 120.500 120.500 119.422 1.078 RESID 9 (A): HA 4.400 4.400 4.583 -0.183 RESID 9 (A): H 8.140 8.140 7.402 0.738 RESID 10 (P): HA 4.120 4.120 4.597 -0.477 RESID 11 (A): N 117.000 117.000 121.358 -4.358 RESID 11 (A): HA 4.200 4.200 4.112 0.088 RESID 11 (A): H 7.350 7.350 8.414 -1.064 RESID 12 (L): N 117.000 117.000 119.836 -2.836 RESID 12 (L): HA 4.230 4.230 3.963 0.267 RESID 12 (L): H 8.270 8.270 7.884 0.386 RESID 13 (A): N 119.800 119.800 120.684 -0.884 RESID 13 (A): HA 4.220 4.220 4.099 0.121 RESID 13 (A): H 8.440 8.440 7.907 0.533 RESID 14 (L): N 117.300 117.300 120.145 -2.845 RESID 14 (L): HA 4.410 4.410 4.359 0.051 RESID 14 (L): H 8.260 8.260 7.446 0.814 RESID 15 (A): N 121.100 121.100 122.231 -1.131 RESID 15 (A): HA 4.390 4.390 4.392 -0.002 RESID 15 (A): H 8.490 8.490 8.730 -0.240 RESID 16 (L): N 117.300 117.300 118.821 -1.521 RESID 16 (L): HA 4.280 4.280 4.142 0.138 RESID 16 (L): H 8.610 8.610 8.541 0.069 RESID 17 (W): N 121.300 121.300 120.443 0.857 RESID 17 (W): HA 4.450 4.450 4.418 0.032 RESID 17 (W): H 8.820 8.820 7.913 0.907 RESID 18 (W): N 120.600 120.600 122.654 -2.054 RESID 18 (W): HA 4.010 4.010 3.210 0.800 RESID 18 (W): H 9.140 9.140 8.580 0.560 N HA C CA CB H RESID 3 (W): -1.853 0.703 ----- ----- ----- -1.280 RESID 4 (L): -1.158 0.917 ----- ----- ----- 0.531 RESID 5 (A): -4.077 0.175 ----- ----- ----- 0.181 RESID 6 (L): -2.573 0.201 ----- ----- ----- 0.721 RESID 7 (A): -7.721 0.095 ----- ----- ----- 0.529 RESID 8 (L): -0.332 0.144 ----- ----- ----- 0.382 RESID 9 (A): 1.078 -0.183 ----- ----- ----- 0.738 RESID 10 (P): ----- -0.477 ----- ----- ----- ----- RESID 11 (A): -4.358 0.088 ----- ----- ----- -1.064 RESID 12 (L): -2.836 0.267 ----- ----- ----- 0.386 RESID 13 (A): -0.884 0.121 ----- ----- ----- 0.533 RESID 14 (L): -2.845 0.051 ----- ----- ----- 0.814 RESID 15 (A): -1.131 -0.002 ----- ----- ----- -0.240 RESID 16 (L): -1.521 0.138 ----- ----- ----- 0.069 RESID 17 (W): 0.857 0.032 ----- ----- ----- 0.907 RESID 18 (W): -2.054 0.800 ----- ----- ----- 0.560 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 16 Average Difference: 2.149 +/- 2.134 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 17 Average Difference: -0.172 +/- 0.351 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 16 Average Difference: -0.212 +/- 0.648 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.420 -2.920 RESID 2 (W): HA 4.420 4.420 4.565 -0.145 RESID 2 (W): H 8.080 8.080 8.461 -0.381 RESID 3 (W): N 117.300 117.300 119.169 -1.869 RESID 3 (W): HA 4.360 4.360 3.623 0.737 RESID 3 (W): H 7.180 7.180 8.446 -1.266 RESID 4 (L): N 120.600 120.600 121.907 -1.307 RESID 4 (L): HA 4.080 4.080 3.099 0.981 RESID 4 (L): H 7.430 7.430 6.879 0.551 RESID 5 (A): N 117.300 117.300 120.712 -3.412 RESID 5 (A): HA 4.170 4.170 3.983 0.187 RESID 5 (A): H 7.910 7.910 7.641 0.269 RESID 6 (L): N 115.100 115.100 117.062 -1.962 RESID 6 (L): HA 4.270 4.270 4.069 0.201 RESID 6 (L): H 7.810 7.810 7.221 0.589 RESID 7 (A): N 113.400 113.400 120.095 -6.695 RESID 7 (A): HA 4.310 4.310 4.248 0.062 RESID 7 (A): H 7.890 7.890 7.125 0.765 RESID 8 (L): N 118.300 118.300 117.585 0.715 RESID 8 (L): HA 4.420 4.420 4.376 0.044 RESID 8 (L): H 7.830 7.830 7.563 0.267 RESID 9 (A): N 120.500 120.500 119.877 0.623 RESID 9 (A): HA 4.400 4.400 4.680 -0.280 RESID 9 (A): H 8.140 8.140 7.478 0.662 RESID 10 (P): HA 4.120 4.120 4.673 -0.553 RESID 11 (A): N 117.000 117.000 124.942 -7.942 RESID 11 (A): HA 4.200 4.200 4.107 0.093 RESID 11 (A): H 7.350 7.350 8.527 -1.177 RESID 12 (L): N 117.000 117.000 120.066 -3.066 RESID 12 (L): HA 4.230 4.230 3.945 0.285 RESID 12 (L): H 8.270 8.270 7.808 0.462 RESID 13 (A): N 119.800 119.800 120.636 -0.836 RESID 13 (A): HA 4.220 4.220 4.070 0.150 RESID 13 (A): H 8.440 8.440 7.851 0.589 RESID 14 (L): N 117.300 117.300 119.526 -2.226 RESID 14 (L): HA 4.410 4.410 4.455 -0.045 RESID 14 (L): H 8.260 8.260 7.617 0.643 RESID 15 (A): N 121.100 121.100 122.520 -1.420 RESID 15 (A): HA 4.390 4.390 4.358 0.032 RESID 15 (A): H 8.490 8.490 8.751 -0.261 RESID 16 (L): N 117.300 117.300 119.091 -1.791 RESID 16 (L): HA 4.280 4.280 4.129 0.151 RESID 16 (L): H 8.610 8.610 8.692 -0.082 RESID 17 (W): N 121.300 121.300 120.122 1.178 RESID 17 (W): HA 4.450 4.450 4.425 0.025 RESID 17 (W): H 8.820 8.820 7.885 0.935 RESID 18 (W): N 120.600 120.600 122.563 -1.963 RESID 18 (W): HA 4.010 4.010 3.184 0.826 RESID 18 (W): H 9.140 9.140 8.637 0.503 N HA C CA CB H RESID 3 (W): -1.869 0.737 ----- ----- ----- -1.266 RESID 4 (L): -1.307 0.981 ----- ----- ----- 0.551 RESID 5 (A): -3.412 0.187 ----- ----- ----- 0.269 RESID 6 (L): -1.962 0.201 ----- ----- ----- 0.589 RESID 7 (A): -6.695 0.062 ----- ----- ----- 0.765 RESID 8 (L): 0.715 0.044 ----- ----- ----- 0.267 RESID 9 (A): 0.623 -0.280 ----- ----- ----- 0.662 RESID 10 (P): ----- -0.553 ----- ----- ----- ----- RESID 11 (A): -7.942 0.093 ----- ----- ----- -1.177 RESID 12 (L): -3.066 0.285 ----- ----- ----- 0.462 RESID 13 (A): -0.836 0.150 ----- ----- ----- 0.589 RESID 14 (L): -2.226 -0.045 ----- ----- ----- 0.643 RESID 15 (A): -1.420 0.032 ----- ----- ----- -0.261 RESID 16 (L): -1.791 0.151 ----- ----- ----- -0.082 RESID 17 (W): 1.178 0.025 ----- ----- ----- 0.935 RESID 18 (W): -1.963 0.826 ----- ----- ----- 0.503 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 16 Average Difference: 2.181 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 17 Average Difference: -0.162 +/- 0.385 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 16 Average Difference: -0.192 +/- 0.660 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.500 119.500 122.458 -2.958 RESID 2 (W): HA 4.420 4.420 4.572 -0.152 RESID 2 (W): H 8.080 8.080 8.463 -0.383 RESID 3 (W): N 117.300 117.300 119.143 -1.843 RESID 3 (W): HA 4.360 4.360 3.673 0.687 RESID 3 (W): H 7.180 7.180 8.461 -1.281 RESID 4 (L): N 120.600 120.600 121.697 -1.097 RESID 4 (L): HA 4.080 4.080 3.155 0.925 RESID 4 (L): H 7.430 7.430 6.873 0.557 RESID 5 (A): N 117.300 117.300 121.359 -4.059 RESID 5 (A): HA 4.170 4.170 3.994 0.176 RESID 5 (A): H 7.910 7.910 7.709 0.201 RESID 6 (L): N 115.100 115.100 117.272 -2.172 RESID 6 (L): HA 4.270 4.270 4.063 0.207 RESID 6 (L): H 7.810 7.810 7.146 0.664 RESID 7 (A): N 113.400 113.400 119.806 -6.406 RESID 7 (A): HA 4.310 4.310 4.243 0.067 RESID 7 (A): H 7.890 7.890 7.132 0.758 RESID 8 (L): N 118.300 118.300 117.596 0.704 RESID 8 (L): HA 4.420 4.420 4.376 0.044 RESID 8 (L): H 7.830 7.830 7.673 0.157 RESID 9 (A): N 120.500 120.500 119.572 0.928 RESID 9 (A): HA 4.400 4.400 4.672 -0.272 RESID 9 (A): H 8.140 8.140 7.508 0.632 RESID 10 (P): HA 4.120 4.120 4.599 -0.479 RESID 11 (A): N 117.000 117.000 124.589 -7.589 RESID 11 (A): HA 4.200 4.200 4.087 0.113 RESID 11 (A): H 7.350 7.350 8.515 -1.165 RESID 12 (L): N 117.000 117.000 120.009 -3.009 RESID 12 (L): HA 4.230 4.230 3.946 0.284 RESID 12 (L): H 8.270 8.270 7.806 0.464 RESID 13 (A): N 119.800 119.800 120.808 -1.008 RESID 13 (A): HA 4.220 4.220 4.061 0.159 RESID 13 (A): H 8.440 8.440 7.804 0.636 RESID 14 (L): N 117.300 117.300 119.575 -2.275 RESID 14 (L): HA 4.410 4.410 4.442 -0.032 RESID 14 (L): H 8.260 8.260 7.548 0.712 RESID 15 (A): N 121.100 121.100 122.429 -1.329 RESID 15 (A): HA 4.390 4.390 4.352 0.038 RESID 15 (A): H 8.490 8.490 8.770 -0.280 RESID 16 (L): N 117.300 117.300 119.151 -1.851 RESID 16 (L): HA 4.280 4.280 4.132 0.148 RESID 16 (L): H 8.610 8.610 8.702 -0.092 RESID 17 (W): N 121.300 121.300 120.110 1.190 RESID 17 (W): HA 4.450 4.450 4.424 0.026 RESID 17 (W): H 8.820 8.820 7.889 0.931 RESID 18 (W): N 120.600 120.600 122.540 -1.940 RESID 18 (W): HA 4.010 4.010 3.169 0.841 RESID 18 (W): H 9.140 9.140 8.650 0.490 N HA C CA CB H RESID 3 (W): -1.843 0.687 ----- ----- ----- -1.281 RESID 4 (L): -1.097 0.925 ----- ----- ----- 0.557 RESID 5 (A): -4.059 0.176 ----- ----- ----- 0.201 RESID 6 (L): -2.172 0.207 ----- ----- ----- 0.664 RESID 7 (A): -6.406 0.067 ----- ----- ----- 0.758 RESID 8 (L): 0.704 0.044 ----- ----- ----- 0.157 RESID 9 (A): 0.928 -0.272 ----- ----- ----- 0.632 RESID 10 (P): ----- -0.479 ----- ----- ----- ----- RESID 11 (A): -7.589 0.113 ----- ----- ----- -1.165 RESID 12 (L): -3.009 0.284 ----- ----- ----- 0.464 RESID 13 (A): -1.008 0.159 ----- ----- ----- 0.636 RESID 14 (L): -2.275 -0.032 ----- ----- ----- 0.712 RESID 15 (A): -1.329 0.038 ----- ----- ----- -0.280 RESID 16 (L): -1.851 0.148 ----- ----- ----- -0.092 RESID 17 (W): 1.190 0.026 ----- ----- ----- 0.931 RESID 18 (W): -1.940 0.841 ----- ----- ----- 0.490 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 16 Average Difference: 2.170 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 17 Average Difference: -0.164 +/- 0.365 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 16 Average Difference: -0.188 +/- 0.668 ppm