For BMRB entry 17619: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.993 0.807 RESID 2 (W): HA 4.350 4.350 4.639 -0.289 RESID 2 (W): H 7.900 7.900 6.946 0.954 RESID 3 (W): N 117.500 117.500 120.140 -2.640 RESID 3 (W): HA 4.200 4.200 4.578 -0.378 RESID 3 (W): H 6.790 6.790 7.242 -0.452 RESID 4 (L): N 120.300 120.300 120.542 -0.242 RESID 4 (L): HA 4.080 4.080 4.020 0.060 RESID 4 (L): H 7.350 7.350 8.067 -0.717 RESID 5 (A): N 117.400 117.400 121.432 -4.032 RESID 5 (A): HA 4.260 4.260 4.057 0.203 RESID 5 (A): H 7.820 7.820 7.874 -0.054 RESID 6 (L): N 114.100 114.100 117.835 -3.735 RESID 6 (L): HA 4.410 4.410 4.213 0.197 RESID 6 (L): H 7.780 7.780 8.126 -0.346 RESID 7 (A): N 119.700 119.700 122.831 -3.131 RESID 7 (A): HA 4.400 4.400 4.211 0.189 RESID 7 (A): H 8.090 8.090 8.648 -0.558 RESID 8 (P): HA 4.140 4.140 4.100 0.040 RESID 9 (A): N 117.300 117.300 118.389 -1.089 RESID 9 (A): HA 4.180 4.180 4.197 -0.017 RESID 9 (A): H 7.250 7.250 8.253 -1.003 RESID 10 (L): N 117.000 117.000 120.007 -3.007 RESID 10 (L): HA 4.200 4.200 4.468 -0.268 RESID 10 (L): H 8.190 8.190 7.996 0.194 RESID 11 (A): N 119.600 119.600 122.798 -3.198 RESID 11 (A): HA 4.120 4.120 3.934 0.186 RESID 11 (A): H 8.230 8.230 8.154 0.076 RESID 12 (L): N 116.800 116.800 119.214 -2.414 RESID 12 (L): HA 4.210 4.210 3.960 0.250 RESID 12 (L): H 8.100 8.100 7.480 0.620 RESID 13 (A): N 120.600 120.600 121.829 -1.229 RESID 13 (A): HA 4.190 4.190 4.102 0.088 RESID 13 (A): H 8.320 8.320 7.610 0.710 RESID 14 (L): N 117.100 117.100 119.378 -2.278 RESID 14 (L): HA 4.370 4.370 2.981 1.389 RESID 14 (L): H 8.480 8.480 8.253 0.227 RESID 15 (A): N 120.900 120.900 119.590 1.310 RESID 15 (A): HA 4.360 4.360 3.994 0.366 RESID 15 (A): H 8.560 8.560 7.535 1.025 RESID 16 (L): N 117.800 117.800 119.433 -1.633 RESID 16 (L): HA 4.260 4.260 4.096 0.164 RESID 16 (L): H 8.710 8.710 7.486 1.224 RESID 17 (W): N 121.300 121.300 117.741 3.559 RESID 17 (W): HA 4.470 4.470 4.495 -0.025 RESID 17 (W): H 8.800 8.800 8.094 0.706 RESID 18 (W): N 120.700 120.700 122.245 -1.545 RESID 18 (W): HA 4.050 4.050 4.159 -0.109 RESID 18 (W): H 9.140 9.140 7.076 2.064 N HA C CA CB H RESID 3 (W): -2.640 -0.378 ----- ----- ----- -0.452 RESID 4 (L): -0.242 0.060 ----- ----- ----- -0.717 RESID 5 (A): -4.032 0.203 ----- ----- ----- -0.054 RESID 6 (L): -3.735 0.197 ----- ----- ----- -0.346 RESID 7 (A): -3.131 0.189 ----- ----- ----- -0.558 RESID 8 (P): ----- 0.040 ----- ----- ----- ----- RESID 9 (A): -1.089 -0.017 ----- ----- ----- -1.003 RESID 10 (L): -3.007 -0.268 ----- ----- ----- 0.194 RESID 11 (A): -3.198 0.186 ----- ----- ----- 0.076 RESID 12 (L): -2.414 0.250 ----- ----- ----- 0.620 RESID 13 (A): -1.229 0.088 ----- ----- ----- 0.710 RESID 14 (L): -2.278 1.389 ----- ----- ----- 0.227 RESID 15 (A): 1.310 0.366 ----- ----- ----- 1.025 RESID 16 (L): -1.633 0.164 ----- ----- ----- 1.224 RESID 17 (W): 3.559 -0.025 ----- ----- ----- 0.706 RESID 18 (W): -1.545 -0.109 ----- ----- ----- 2.064 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 16 Average Difference: 1.531 +/- 2.043 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 17 Average Difference: -0.120 +/- 0.386 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: 0.843 ppm Count: 16 Average Difference: -0.292 +/- 0.816 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.968 0.832 RESID 2 (W): HA 4.350 4.350 4.643 -0.293 RESID 2 (W): H 7.900 7.900 6.934 0.966 RESID 3 (W): N 117.500 117.500 120.122 -2.622 RESID 3 (W): HA 4.200 4.200 4.594 -0.394 RESID 3 (W): H 6.790 6.790 7.249 -0.459 RESID 4 (L): N 120.300 120.300 120.723 -0.423 RESID 4 (L): HA 4.080 4.080 4.029 0.050 RESID 4 (L): H 7.350 7.350 8.099 -0.749 RESID 5 (A): N 117.400 117.400 121.900 -4.500 RESID 5 (A): HA 4.260 4.260 4.108 0.152 RESID 5 (A): H 7.820 7.820 7.809 0.011 RESID 6 (L): N 114.100 114.100 115.864 -1.764 RESID 6 (L): HA 4.410 4.410 4.520 -0.110 RESID 6 (L): H 7.780 7.780 8.135 -0.355 RESID 7 (A): N 119.700 119.700 122.834 -3.134 RESID 7 (A): HA 4.400 4.400 4.371 0.029 RESID 7 (A): H 8.090 8.090 8.609 -0.519 RESID 8 (P): HA 4.140 4.140 4.153 -0.013 RESID 9 (A): N 117.300 117.300 118.331 -1.031 RESID 9 (A): HA 4.180 4.180 4.211 -0.031 RESID 9 (A): H 7.250 7.250 8.470 -1.220 RESID 10 (L): N 117.000 117.000 119.327 -2.327 RESID 10 (L): HA 4.200 4.200 4.451 -0.251 RESID 10 (L): H 8.190 8.190 7.723 0.467 RESID 11 (A): N 119.600 119.600 122.468 -2.868 RESID 11 (A): HA 4.120 4.120 3.946 0.174 RESID 11 (A): H 8.230 8.230 8.202 0.028 RESID 12 (L): N 116.800 116.800 119.116 -2.316 RESID 12 (L): HA 4.210 4.210 3.957 0.253 RESID 12 (L): H 8.100 8.100 7.463 0.637 RESID 13 (A): N 120.600 120.600 121.837 -1.237 RESID 13 (A): HA 4.190 4.190 4.086 0.104 RESID 13 (A): H 8.320 8.320 7.617 0.703 RESID 14 (L): N 117.100 117.100 119.380 -2.280 RESID 14 (L): HA 4.370 4.370 2.976 1.394 RESID 14 (L): H 8.480 8.480 8.191 0.289 RESID 15 (A): N 120.900 120.900 119.592 1.308 RESID 15 (A): HA 4.360 4.360 3.982 0.378 RESID 15 (A): H 8.560 8.560 7.548 1.012 RESID 16 (L): N 117.800 117.800 119.392 -1.592 RESID 16 (L): HA 4.260 4.260 4.094 0.166 RESID 16 (L): H 8.710 8.710 7.493 1.217 RESID 17 (W): N 121.300 121.300 117.773 3.527 RESID 17 (W): HA 4.470 4.470 4.490 -0.020 RESID 17 (W): H 8.800 8.800 8.066 0.734 RESID 18 (W): N 120.700 120.700 122.256 -1.556 RESID 18 (W): HA 4.050 4.050 4.175 -0.125 RESID 18 (W): H 9.140 9.140 7.070 2.070 N HA C CA CB H RESID 3 (W): -2.622 -0.394 ----- ----- ----- -0.459 RESID 4 (L): -0.423 0.050 ----- ----- ----- -0.749 RESID 5 (A): -4.500 0.152 ----- ----- ----- 0.011 RESID 6 (L): -1.764 -0.110 ----- ----- ----- -0.355 RESID 7 (A): -3.134 0.029 ----- ----- ----- -0.519 RESID 8 (P): ----- -0.013 ----- ----- ----- ----- RESID 9 (A): -1.031 -0.031 ----- ----- ----- -1.220 RESID 10 (L): -2.327 -0.251 ----- ----- ----- 0.467 RESID 11 (A): -2.868 0.174 ----- ----- ----- 0.028 RESID 12 (L): -2.316 0.253 ----- ----- ----- 0.637 RESID 13 (A): -1.237 0.104 ----- ----- ----- 0.703 RESID 14 (L): -2.280 1.394 ----- ----- ----- 0.289 RESID 15 (A): 1.308 0.378 ----- ----- ----- 1.012 RESID 16 (L): -1.592 0.166 ----- ----- ----- 1.217 RESID 17 (W): 3.527 -0.020 ----- ----- ----- 0.734 RESID 18 (W): -1.556 -0.125 ----- ----- ----- 2.070 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 16 Average Difference: 1.374 +/- 1.943 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 17 Average Difference: -0.086 +/- 0.391 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: 0.870 ppm Count: 16 Average Difference: -0.302 +/- 0.843 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.992 0.808 RESID 2 (W): HA 4.350 4.350 4.637 -0.287 RESID 2 (W): H 7.900 7.900 6.944 0.956 RESID 3 (W): N 117.500 117.500 120.134 -2.634 RESID 3 (W): HA 4.200 4.200 4.580 -0.380 RESID 3 (W): H 6.790 6.790 7.242 -0.452 RESID 4 (L): N 120.300 120.300 120.578 -0.278 RESID 4 (L): HA 4.080 4.080 4.021 0.059 RESID 4 (L): H 7.350 7.350 8.066 -0.716 RESID 5 (A): N 117.400 117.400 121.448 -4.048 RESID 5 (A): HA 4.260 4.260 4.057 0.203 RESID 5 (A): H 7.820 7.820 7.860 -0.040 RESID 6 (L): N 114.100 114.100 117.748 -3.648 RESID 6 (L): HA 4.410 4.410 4.229 0.181 RESID 6 (L): H 7.780 7.780 8.186 -0.406 RESID 7 (A): N 119.700 119.700 122.953 -3.253 RESID 7 (A): HA 4.400 4.400 4.199 0.201 RESID 7 (A): H 8.090 8.090 8.625 -0.535 RESID 8 (P): HA 4.140 4.140 4.084 0.056 RESID 9 (A): N 117.300 117.300 116.489 0.811 RESID 9 (A): HA 4.180 4.180 4.240 -0.060 RESID 9 (A): H 7.250 7.250 8.294 -1.044 RESID 10 (L): N 117.000 117.000 120.319 -3.319 RESID 10 (L): HA 4.200 4.200 4.464 -0.264 RESID 10 (L): H 8.190 8.190 7.792 0.398 RESID 11 (A): N 119.600 119.600 122.686 -3.086 RESID 11 (A): HA 4.120 4.120 3.942 0.178 RESID 11 (A): H 8.230 8.230 8.565 -0.335 RESID 12 (L): N 116.800 116.800 119.250 -2.450 RESID 12 (L): HA 4.210 4.210 3.969 0.241 RESID 12 (L): H 8.100 8.100 7.447 0.653 RESID 13 (A): N 120.600 120.600 121.805 -1.205 RESID 13 (A): HA 4.190 4.190 4.135 0.055 RESID 13 (A): H 8.320 8.320 7.631 0.689 RESID 14 (L): N 117.100 117.100 119.386 -2.286 RESID 14 (L): HA 4.370 4.370 3.011 1.359 RESID 14 (L): H 8.480 8.480 8.313 0.167 RESID 15 (A): N 120.900 120.900 119.783 1.117 RESID 15 (A): HA 4.360 4.360 4.013 0.347 RESID 15 (A): H 8.560 8.560 7.502 1.058 RESID 16 (L): N 117.800 117.800 120.064 -2.264 RESID 16 (L): HA 4.260 4.260 4.166 0.094 RESID 16 (L): H 8.710 8.710 7.530 1.180 RESID 17 (W): N 121.300 121.300 117.488 3.812 RESID 17 (W): HA 4.470 4.470 4.491 -0.021 RESID 17 (W): H 8.800 8.800 8.052 0.748 RESID 18 (W): N 120.700 120.700 122.258 -1.558 RESID 18 (W): HA 4.050 4.050 4.107 -0.057 RESID 18 (W): H 9.140 9.140 7.140 2.000 N HA C CA CB H RESID 3 (W): -2.634 -0.380 ----- ----- ----- -0.452 RESID 4 (L): -0.278 0.059 ----- ----- ----- -0.716 RESID 5 (A): -4.048 0.203 ----- ----- ----- -0.040 RESID 6 (L): -3.648 0.181 ----- ----- ----- -0.406 RESID 7 (A): -3.253 0.201 ----- ----- ----- -0.535 RESID 8 (P): ----- 0.056 ----- ----- ----- ----- RESID 9 (A): 0.811 -0.060 ----- ----- ----- -1.044 RESID 10 (L): -3.319 -0.264 ----- ----- ----- 0.398 RESID 11 (A): -3.086 0.178 ----- ----- ----- -0.335 RESID 12 (L): -2.450 0.241 ----- ----- ----- 0.653 RESID 13 (A): -1.205 0.055 ----- ----- ----- 0.689 RESID 14 (L): -2.286 1.359 ----- ----- ----- 0.167 RESID 15 (A): 1.117 0.347 ----- ----- ----- 1.058 RESID 16 (L): -2.264 0.094 ----- ----- ----- 1.180 RESID 17 (W): 3.812 -0.021 ----- ----- ----- 0.748 RESID 18 (W): -1.558 -0.057 ----- ----- ----- 2.000 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 16 Average Difference: 1.468 +/- 2.171 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 17 Average Difference: -0.112 +/- 0.378 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: 0.846 ppm Count: 16 Average Difference: -0.270 +/- 0.828 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.996 0.804 RESID 2 (W): HA 4.350 4.350 4.639 -0.289 RESID 2 (W): H 7.900 7.900 6.934 0.966 RESID 3 (W): N 117.500 117.500 120.125 -2.625 RESID 3 (W): HA 4.200 4.200 4.580 -0.380 RESID 3 (W): H 6.790 6.790 7.240 -0.450 RESID 4 (L): N 120.300 120.300 120.546 -0.246 RESID 4 (L): HA 4.080 4.080 4.021 0.059 RESID 4 (L): H 7.350 7.350 8.063 -0.713 RESID 5 (A): N 117.400 117.400 121.427 -4.027 RESID 5 (A): HA 4.260 4.260 4.058 0.202 RESID 5 (A): H 7.820 7.820 7.873 -0.053 RESID 6 (L): N 114.100 114.100 117.819 -3.719 RESID 6 (L): HA 4.410 4.410 4.216 0.194 RESID 6 (L): H 7.780 7.780 8.109 -0.329 RESID 7 (A): N 119.700 119.700 122.750 -3.050 RESID 7 (A): HA 4.400 4.400 4.241 0.159 RESID 7 (A): H 8.090 8.090 8.660 -0.570 RESID 8 (P): HA 4.140 4.140 4.108 0.032 RESID 9 (A): N 117.300 117.300 118.426 -1.126 RESID 9 (A): HA 4.180 4.180 4.196 -0.016 RESID 9 (A): H 7.250 7.250 8.272 -1.022 RESID 10 (L): N 117.000 117.000 119.027 -2.027 RESID 10 (L): HA 4.200 4.200 4.507 -0.307 RESID 10 (L): H 8.190 8.190 8.237 -0.047 RESID 11 (A): N 119.600 119.600 122.830 -3.230 RESID 11 (A): HA 4.120 4.120 3.934 0.186 RESID 11 (A): H 8.230 8.230 7.878 0.352 RESID 12 (L): N 116.800 116.800 118.905 -2.105 RESID 12 (L): HA 4.210 4.210 3.975 0.235 RESID 12 (L): H 8.100 8.100 7.538 0.562 RESID 13 (A): N 120.600 120.600 121.291 -0.691 RESID 13 (A): HA 4.190 4.190 4.116 0.074 RESID 13 (A): H 8.320 8.320 7.810 0.510 RESID 14 (L): N 117.100 117.100 119.660 -2.560 RESID 14 (L): HA 4.370 4.370 3.025 1.345 RESID 14 (L): H 8.480 8.480 8.819 -0.339 RESID 15 (A): N 120.900 120.900 119.662 1.238 RESID 15 (A): HA 4.360 4.360 4.009 0.351 RESID 15 (A): H 8.560 8.560 7.534 1.026 RESID 16 (L): N 117.800 117.800 119.261 -1.461 RESID 16 (L): HA 4.260 4.260 4.175 0.085 RESID 16 (L): H 8.710 8.710 7.581 1.129 RESID 17 (W): N 121.300 121.300 117.674 3.626 RESID 17 (W): HA 4.470 4.470 4.505 -0.035 RESID 17 (W): H 8.800 8.800 8.024 0.776 RESID 18 (W): N 120.700 120.700 122.288 -1.588 RESID 18 (W): HA 4.050 4.050 4.099 -0.049 RESID 18 (W): H 9.140 9.140 7.195 1.945 N HA C CA CB H RESID 3 (W): -2.625 -0.380 ----- ----- ----- -0.450 RESID 4 (L): -0.246 0.059 ----- ----- ----- -0.713 RESID 5 (A): -4.027 0.202 ----- ----- ----- -0.053 RESID 6 (L): -3.719 0.194 ----- ----- ----- -0.329 RESID 7 (A): -3.050 0.159 ----- ----- ----- -0.570 RESID 8 (P): ----- 0.032 ----- ----- ----- ----- RESID 9 (A): -1.126 -0.016 ----- ----- ----- -1.022 RESID 10 (L): -2.027 -0.307 ----- ----- ----- -0.047 RESID 11 (A): -3.230 0.186 ----- ----- ----- 0.352 RESID 12 (L): -2.105 0.235 ----- ----- ----- 0.562 RESID 13 (A): -0.691 0.074 ----- ----- ----- 0.510 RESID 14 (L): -2.560 1.345 ----- ----- ----- -0.339 RESID 15 (A): 1.238 0.351 ----- ----- ----- 1.026 RESID 16 (L): -1.461 0.085 ----- ----- ----- 1.129 RESID 17 (W): 3.626 -0.035 ----- ----- ----- 0.776 RESID 18 (W): -1.588 -0.049 ----- ----- ----- 1.945 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 16 Average Difference: 1.424 +/- 2.018 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 17 Average Difference: -0.109 +/- 0.377 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: 0.816 ppm Count: 16 Average Difference: -0.234 +/- 0.807 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.993 0.807 RESID 2 (W): HA 4.350 4.350 4.639 -0.289 RESID 2 (W): H 7.900 7.900 6.939 0.961 RESID 3 (W): N 117.500 117.500 120.138 -2.638 RESID 3 (W): HA 4.200 4.200 4.578 -0.378 RESID 3 (W): H 6.790 6.790 7.241 -0.451 RESID 4 (L): N 120.300 120.300 120.534 -0.234 RESID 4 (L): HA 4.080 4.080 4.023 0.057 RESID 4 (L): H 7.350 7.350 8.062 -0.712 RESID 5 (A): N 117.400 117.400 121.357 -3.957 RESID 5 (A): HA 4.260 4.260 4.064 0.196 RESID 5 (A): H 7.820 7.820 7.852 -0.032 RESID 6 (L): N 114.100 114.100 117.733 -3.633 RESID 6 (L): HA 4.410 4.410 4.262 0.148 RESID 6 (L): H 7.780 7.780 8.134 -0.354 RESID 7 (A): N 119.700 119.700 122.988 -3.288 RESID 7 (A): HA 4.400 4.400 4.186 0.214 RESID 7 (A): H 8.090 8.090 8.630 -0.540 RESID 8 (P): HA 4.140 4.140 4.087 0.053 RESID 9 (A): N 117.300 117.300 116.442 0.858 RESID 9 (A): HA 4.180 4.180 4.248 -0.068 RESID 9 (A): H 7.250 7.250 8.335 -1.085 RESID 10 (L): N 117.000 117.000 120.362 -3.362 RESID 10 (L): HA 4.200 4.200 4.470 -0.270 RESID 10 (L): H 8.190 8.190 7.747 0.443 RESID 11 (A): N 119.600 119.600 122.754 -3.154 RESID 11 (A): HA 4.120 4.120 3.954 0.166 RESID 11 (A): H 8.230 8.230 8.539 -0.309 RESID 12 (L): N 116.800 116.800 120.261 -3.461 RESID 12 (L): HA 4.210 4.210 4.009 0.201 RESID 12 (L): H 8.100 8.100 7.489 0.611 RESID 13 (A): N 120.600 120.600 121.486 -0.886 RESID 13 (A): HA 4.190 4.190 4.118 0.072 RESID 13 (A): H 8.320 8.320 7.633 0.687 RESID 14 (L): N 117.100 117.100 119.401 -2.301 RESID 14 (L): HA 4.370 4.370 3.006 1.364 RESID 14 (L): H 8.480 8.480 8.367 0.113 RESID 15 (A): N 120.900 120.900 119.647 1.253 RESID 15 (A): HA 4.360 4.360 4.008 0.352 RESID 15 (A): H 8.560 8.560 7.476 1.084 RESID 16 (L): N 117.800 117.800 119.259 -1.459 RESID 16 (L): HA 4.260 4.260 4.174 0.086 RESID 16 (L): H 8.710 8.710 7.640 1.070 RESID 17 (W): N 121.300 121.300 117.715 3.585 RESID 17 (W): HA 4.470 4.470 4.504 -0.034 RESID 17 (W): H 8.800 8.800 8.037 0.763 RESID 18 (W): N 120.700 120.700 122.306 -1.606 RESID 18 (W): HA 4.050 4.050 4.111 -0.061 RESID 18 (W): H 9.140 9.140 7.169 1.971 N HA C CA CB H RESID 3 (W): -2.638 -0.378 ----- ----- ----- -0.451 RESID 4 (L): -0.234 0.057 ----- ----- ----- -0.712 RESID 5 (A): -3.957 0.196 ----- ----- ----- -0.032 RESID 6 (L): -3.633 0.148 ----- ----- ----- -0.354 RESID 7 (A): -3.288 0.214 ----- ----- ----- -0.540 RESID 8 (P): ----- 0.053 ----- ----- ----- ----- RESID 9 (A): 0.858 -0.068 ----- ----- ----- -1.085 RESID 10 (L): -3.362 -0.270 ----- ----- ----- 0.443 RESID 11 (A): -3.154 0.166 ----- ----- ----- -0.309 RESID 12 (L): -3.461 0.201 ----- ----- ----- 0.611 RESID 13 (A): -0.886 0.072 ----- ----- ----- 0.687 RESID 14 (L): -2.301 1.364 ----- ----- ----- 0.113 RESID 15 (A): 1.253 0.352 ----- ----- ----- 1.084 RESID 16 (L): -1.459 0.086 ----- ----- ----- 1.070 RESID 17 (W): 3.585 -0.034 ----- ----- ----- 0.763 RESID 18 (W): -1.606 -0.061 ----- ----- ----- 1.971 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 16 Average Difference: 1.467 +/- 2.192 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 17 Average Difference: -0.106 +/- 0.379 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: 0.835 ppm Count: 16 Average Difference: -0.264 +/- 0.819 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.999 0.801 RESID 2 (W): HA 4.350 4.350 4.641 -0.291 RESID 2 (W): H 7.900 7.900 6.936 0.964 RESID 3 (W): N 117.500 117.500 120.162 -2.662 RESID 3 (W): HA 4.200 4.200 4.580 -0.380 RESID 3 (W): H 6.790 6.790 7.240 -0.450 RESID 4 (L): N 120.300 120.300 120.579 -0.279 RESID 4 (L): HA 4.080 4.080 4.020 0.060 RESID 4 (L): H 7.350 7.350 8.078 -0.728 RESID 5 (A): N 117.400 117.400 121.570 -4.170 RESID 5 (A): HA 4.260 4.260 4.068 0.192 RESID 5 (A): H 7.820 7.820 7.840 -0.019 RESID 6 (L): N 114.100 114.100 117.357 -3.257 RESID 6 (L): HA 4.410 4.410 4.253 0.157 RESID 6 (L): H 7.780 7.780 8.084 -0.304 RESID 7 (A): N 119.700 119.700 122.577 -2.877 RESID 7 (A): HA 4.400 4.400 4.317 0.083 RESID 7 (A): H 8.090 8.090 8.499 -0.409 RESID 8 (P): HA 4.140 4.140 4.136 0.004 RESID 9 (A): N 117.300 117.300 118.315 -1.015 RESID 9 (A): HA 4.180 4.180 4.237 -0.057 RESID 9 (A): H 7.250 7.250 7.933 -0.683 RESID 10 (L): N 117.000 117.000 116.961 0.039 RESID 10 (L): HA 4.200 4.200 4.351 -0.151 RESID 10 (L): H 8.190 8.190 8.580 -0.390 RESID 11 (A): N 119.600 119.600 123.391 -3.791 RESID 11 (A): HA 4.120 4.120 3.916 0.204 RESID 11 (A): H 8.230 8.230 8.381 -0.151 RESID 12 (L): N 116.800 116.800 119.508 -2.708 RESID 12 (L): HA 4.210 4.210 4.060 0.150 RESID 12 (L): H 8.100 8.100 7.382 0.718 RESID 13 (A): N 120.600 120.600 121.476 -0.876 RESID 13 (A): HA 4.190 4.190 4.072 0.118 RESID 13 (A): H 8.320 8.320 8.031 0.289 RESID 14 (L): N 117.100 117.100 119.643 -2.543 RESID 14 (L): HA 4.370 4.370 3.007 1.363 RESID 14 (L): H 8.480 8.480 8.786 -0.306 RESID 15 (A): N 120.900 120.900 119.568 1.332 RESID 15 (A): HA 4.360 4.360 3.997 0.363 RESID 15 (A): H 8.560 8.560 7.470 1.090 RESID 16 (L): N 117.800 117.800 119.536 -1.736 RESID 16 (L): HA 4.260 4.260 4.099 0.161 RESID 16 (L): H 8.710 8.710 7.561 1.149 RESID 17 (W): N 121.300 121.300 117.670 3.630 RESID 17 (W): HA 4.470 4.470 4.502 -0.032 RESID 17 (W): H 8.800 8.800 8.020 0.780 RESID 18 (W): N 120.700 120.700 122.313 -1.613 RESID 18 (W): HA 4.050 4.050 4.104 -0.054 RESID 18 (W): H 9.140 9.140 7.210 1.930 N HA C CA CB H RESID 3 (W): -2.662 -0.380 ----- ----- ----- -0.450 RESID 4 (L): -0.279 0.060 ----- ----- ----- -0.728 RESID 5 (A): -4.170 0.192 ----- ----- ----- -0.019 RESID 6 (L): -3.257 0.157 ----- ----- ----- -0.304 RESID 7 (A): -2.877 0.083 ----- ----- ----- -0.409 RESID 8 (P): ----- 0.004 ----- ----- ----- ----- RESID 9 (A): -1.015 -0.057 ----- ----- ----- -0.683 RESID 10 (L): 0.039 -0.151 ----- ----- ----- -0.390 RESID 11 (A): -3.791 0.204 ----- ----- ----- -0.151 RESID 12 (L): -2.708 0.150 ----- ----- ----- 0.718 RESID 13 (A): -0.876 0.118 ----- ----- ----- 0.289 RESID 14 (L): -2.543 1.363 ----- ----- ----- -0.306 RESID 15 (A): 1.332 0.363 ----- ----- ----- 1.090 RESID 16 (L): -1.736 0.161 ----- ----- ----- 1.149 RESID 17 (W): 3.630 -0.032 ----- ----- ----- 0.780 RESID 18 (W): -1.613 -0.054 ----- ----- ----- 1.930 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 16 Average Difference: 1.358 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 17 Average Difference: -0.111 +/- 0.372 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: 0.795 ppm Count: 16 Average Difference: -0.218 +/- 0.789 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.995 0.805 RESID 2 (W): HA 4.350 4.350 4.638 -0.288 RESID 2 (W): H 7.900 7.900 6.942 0.958 RESID 3 (W): N 117.500 117.500 120.147 -2.647 RESID 3 (W): HA 4.200 4.200 4.579 -0.379 RESID 3 (W): H 6.790 6.790 7.240 -0.450 RESID 4 (L): N 120.300 120.300 120.551 -0.251 RESID 4 (L): HA 4.080 4.080 4.021 0.059 RESID 4 (L): H 7.350 7.350 8.069 -0.719 RESID 5 (A): N 117.400 117.400 121.423 -4.023 RESID 5 (A): HA 4.260 4.260 4.057 0.203 RESID 5 (A): H 7.820 7.820 7.874 -0.054 RESID 6 (L): N 114.100 114.100 117.779 -3.679 RESID 6 (L): HA 4.410 4.410 4.217 0.193 RESID 6 (L): H 7.780 7.780 8.121 -0.341 RESID 7 (A): N 119.700 119.700 122.757 -3.057 RESID 7 (A): HA 4.400 4.400 4.239 0.161 RESID 7 (A): H 8.090 8.090 8.654 -0.564 RESID 8 (P): HA 4.140 4.140 4.109 0.031 RESID 9 (A): N 117.300 117.300 118.395 -1.095 RESID 9 (A): HA 4.180 4.180 4.197 -0.017 RESID 9 (A): H 7.250 7.250 8.278 -1.028 RESID 10 (L): N 117.000 117.000 119.115 -2.115 RESID 10 (L): HA 4.200 4.200 4.485 -0.285 RESID 10 (L): H 8.190 8.190 8.161 0.029 RESID 11 (A): N 119.600 119.600 122.553 -2.953 RESID 11 (A): HA 4.120 4.120 3.964 0.156 RESID 11 (A): H 8.230 8.230 7.806 0.424 RESID 12 (L): N 116.800 116.800 120.290 -3.490 RESID 12 (L): HA 4.210 4.210 4.063 0.147 RESID 12 (L): H 8.100 8.100 7.451 0.649 RESID 13 (A): N 120.600 120.600 121.288 -0.688 RESID 13 (A): HA 4.190 4.190 4.090 0.101 RESID 13 (A): H 8.320 8.320 7.672 0.648 RESID 14 (L): N 117.100 117.100 119.359 -2.259 RESID 14 (L): HA 4.370 4.370 2.994 1.376 RESID 14 (L): H 8.480 8.480 8.310 0.170 RESID 15 (A): N 120.900 120.900 119.775 1.125 RESID 15 (A): HA 4.360 4.360 4.000 0.360 RESID 15 (A): H 8.560 8.560 7.471 1.089 RESID 16 (L): N 117.800 117.800 120.026 -2.226 RESID 16 (L): HA 4.260 4.260 4.154 0.106 RESID 16 (L): H 8.710 8.710 7.525 1.185 RESID 17 (W): N 121.300 121.300 117.495 3.805 RESID 17 (W): HA 4.470 4.470 4.487 -0.017 RESID 17 (W): H 8.800 8.800 7.999 0.801 RESID 18 (W): N 120.700 120.700 122.259 -1.559 RESID 18 (W): HA 4.050 4.050 4.131 -0.081 RESID 18 (W): H 9.140 9.140 7.096 2.044 N HA C CA CB H RESID 3 (W): -2.647 -0.379 ----- ----- ----- -0.450 RESID 4 (L): -0.251 0.059 ----- ----- ----- -0.719 RESID 5 (A): -4.023 0.203 ----- ----- ----- -0.054 RESID 6 (L): -3.679 0.193 ----- ----- ----- -0.341 RESID 7 (A): -3.057 0.161 ----- ----- ----- -0.564 RESID 8 (P): ----- 0.031 ----- ----- ----- ----- RESID 9 (A): -1.095 -0.017 ----- ----- ----- -1.028 RESID 10 (L): -2.115 -0.285 ----- ----- ----- 0.029 RESID 11 (A): -2.953 0.156 ----- ----- ----- 0.424 RESID 12 (L): -3.490 0.147 ----- ----- ----- 0.649 RESID 13 (A): -0.688 0.101 ----- ----- ----- 0.648 RESID 14 (L): -2.259 1.376 ----- ----- ----- 0.170 RESID 15 (A): 1.125 0.360 ----- ----- ----- 1.089 RESID 16 (L): -2.226 0.106 ----- ----- ----- 1.185 RESID 17 (W): 3.805 -0.017 ----- ----- ----- 0.801 RESID 18 (W): -1.559 -0.081 ----- ----- ----- 2.044 DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 16 Average Difference: 1.519 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 17 Average Difference: -0.107 +/- 0.381 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: 0.851 ppm Count: 16 Average Difference: -0.303 +/- 0.822 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.998 0.802 RESID 2 (W): HA 4.350 4.350 4.640 -0.290 RESID 2 (W): H 7.900 7.900 6.934 0.966 RESID 3 (W): N 117.500 117.500 120.125 -2.625 RESID 3 (W): HA 4.200 4.200 4.581 -0.381 RESID 3 (W): H 6.790 6.790 7.241 -0.451 RESID 4 (L): N 120.300 120.300 120.529 -0.229 RESID 4 (L): HA 4.080 4.080 4.022 0.058 RESID 4 (L): H 7.350 7.350 8.066 -0.716 RESID 5 (A): N 117.400 117.400 121.432 -4.032 RESID 5 (A): HA 4.260 4.260 4.059 0.201 RESID 5 (A): H 7.820 7.820 7.879 -0.059 RESID 6 (L): N 114.100 114.100 117.819 -3.719 RESID 6 (L): HA 4.410 4.410 4.213 0.198 RESID 6 (L): H 7.780 7.780 8.084 -0.304 RESID 7 (A): N 119.700 119.700 122.695 -2.995 RESID 7 (A): HA 4.400 4.400 4.250 0.150 RESID 7 (A): H 8.090 8.090 8.662 -0.572 RESID 8 (P): HA 4.140 4.140 4.107 0.033 RESID 9 (A): N 117.300 117.300 118.449 -1.149 RESID 9 (A): HA 4.180 4.180 4.190 -0.010 RESID 9 (A): H 7.250 7.250 8.259 -1.009 RESID 10 (L): N 117.000 117.000 119.050 -2.050 RESID 10 (L): HA 4.200 4.200 4.498 -0.298 RESID 10 (L): H 8.190 8.190 8.285 -0.095 RESID 11 (A): N 119.600 119.600 123.063 -3.463 RESID 11 (A): HA 4.120 4.120 3.926 0.194 RESID 11 (A): H 8.230 8.230 7.995 0.235 RESID 12 (L): N 116.800 116.800 119.330 -2.530 RESID 12 (L): HA 4.210 4.210 3.994 0.216 RESID 12 (L): H 8.100 8.100 7.671 0.429 RESID 13 (A): N 120.600 120.600 121.361 -0.761 RESID 13 (A): HA 4.190 4.190 4.038 0.152 RESID 13 (A): H 8.320 8.320 7.976 0.344 RESID 14 (L): N 117.100 117.100 119.606 -2.506 RESID 14 (L): HA 4.370 4.370 2.996 1.374 RESID 14 (L): H 8.480 8.480 8.793 -0.313 RESID 15 (A): N 120.900 120.900 119.592 1.308 RESID 15 (A): HA 4.360 4.360 3.984 0.376 RESID 15 (A): H 8.560 8.560 7.555 1.005 RESID 16 (L): N 117.800 117.800 119.479 -1.679 RESID 16 (L): HA 4.260 4.260 4.086 0.174 RESID 16 (L): H 8.710 8.710 7.463 1.247 RESID 17 (W): N 121.300 121.300 117.710 3.590 RESID 17 (W): HA 4.470 4.470 4.492 -0.022 RESID 17 (W): H 8.800 8.800 7.998 0.802 RESID 18 (W): N 120.700 120.700 122.297 -1.597 RESID 18 (W): HA 4.050 4.050 4.179 -0.129 RESID 18 (W): H 9.140 9.140 7.083 2.057 N HA C CA CB H RESID 3 (W): -2.625 -0.381 ----- ----- ----- -0.451 RESID 4 (L): -0.229 0.058 ----- ----- ----- -0.716 RESID 5 (A): -4.032 0.201 ----- ----- ----- -0.059 RESID 6 (L): -3.719 0.198 ----- ----- ----- -0.304 RESID 7 (A): -2.995 0.150 ----- ----- ----- -0.572 RESID 8 (P): ----- 0.033 ----- ----- ----- ----- RESID 9 (A): -1.149 -0.010 ----- ----- ----- -1.009 RESID 10 (L): -2.050 -0.298 ----- ----- ----- -0.095 RESID 11 (A): -3.463 0.194 ----- ----- ----- 0.235 RESID 12 (L): -2.530 0.216 ----- ----- ----- 0.429 RESID 13 (A): -0.761 0.152 ----- ----- ----- 0.344 RESID 14 (L): -2.506 1.374 ----- ----- ----- -0.313 RESID 15 (A): 1.308 0.376 ----- ----- ----- 1.005 RESID 16 (L): -1.679 0.174 ----- ----- ----- 1.247 RESID 17 (W): 3.590 -0.022 ----- ----- ----- 0.802 RESID 18 (W): -1.597 -0.129 ----- ----- ----- 2.057 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 16 Average Difference: 1.477 +/- 2.041 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 17 Average Difference: -0.117 +/- 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: 0.829 ppm Count: 16 Average Difference: -0.223 +/- 0.825 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 119.000 0.800 RESID 2 (W): HA 4.350 4.350 4.639 -0.289 RESID 2 (W): H 7.900 7.900 6.938 0.962 RESID 3 (W): N 117.500 117.500 120.128 -2.628 RESID 3 (W): HA 4.200 4.200 4.579 -0.379 RESID 3 (W): H 6.790 6.790 7.242 -0.452 RESID 4 (L): N 120.300 120.300 120.537 -0.237 RESID 4 (L): HA 4.080 4.080 4.024 0.056 RESID 4 (L): H 7.350 7.350 8.064 -0.714 RESID 5 (A): N 117.400 117.400 121.398 -3.998 RESID 5 (A): HA 4.260 4.260 4.062 0.198 RESID 5 (A): H 7.820 7.820 7.866 -0.046 RESID 6 (L): N 114.100 114.100 117.758 -3.658 RESID 6 (L): HA 4.410 4.410 4.235 0.175 RESID 6 (L): H 7.780 7.780 8.111 -0.331 RESID 7 (A): N 119.700 119.700 122.802 -3.102 RESID 7 (A): HA 4.400 4.400 4.231 0.169 RESID 7 (A): H 8.090 8.090 8.651 -0.561 RESID 8 (P): HA 4.140 4.140 4.112 0.028 RESID 9 (A): N 117.300 117.300 118.359 -1.059 RESID 9 (A): HA 4.180 4.180 4.203 -0.023 RESID 9 (A): H 7.250 7.250 8.309 -1.059 RESID 10 (L): N 117.000 117.000 119.081 -2.081 RESID 10 (L): HA 4.200 4.200 4.490 -0.290 RESID 10 (L): H 8.190 8.190 8.128 0.062 RESID 11 (A): N 119.600 119.600 122.625 -3.025 RESID 11 (A): HA 4.120 4.120 3.949 0.171 RESID 11 (A): H 8.230 8.230 7.761 0.469 RESID 12 (L): N 116.800 116.800 119.805 -3.005 RESID 12 (L): HA 4.210 4.210 4.024 0.186 RESID 12 (L): H 8.100 8.100 7.589 0.511 RESID 13 (A): N 120.600 120.600 121.659 -1.059 RESID 13 (A): HA 4.190 4.190 4.090 0.100 RESID 13 (A): H 8.320 8.320 7.704 0.616 RESID 14 (L): N 117.100 117.100 119.352 -2.252 RESID 14 (L): HA 4.370 4.370 3.002 1.368 RESID 14 (L): H 8.480 8.480 8.311 0.169 RESID 15 (A): N 120.900 120.900 119.803 1.097 RESID 15 (A): HA 4.360 4.360 4.007 0.353 RESID 15 (A): H 8.560 8.560 7.468 1.092 RESID 16 (L): N 117.800 117.800 120.066 -2.266 RESID 16 (L): HA 4.260 4.260 4.162 0.098 RESID 16 (L): H 8.710 8.710 7.565 1.145 RESID 17 (W): N 121.300 121.300 117.501 3.799 RESID 17 (W): HA 4.470 4.470 4.490 -0.020 RESID 17 (W): H 8.800 8.800 7.998 0.802 RESID 18 (W): N 120.700 120.700 122.269 -1.569 RESID 18 (W): HA 4.050 4.050 4.113 -0.063 RESID 18 (W): H 9.140 9.140 7.117 2.023 N HA C CA CB H RESID 3 (W): -2.628 -0.379 ----- ----- ----- -0.452 RESID 4 (L): -0.237 0.056 ----- ----- ----- -0.714 RESID 5 (A): -3.998 0.198 ----- ----- ----- -0.046 RESID 6 (L): -3.658 0.175 ----- ----- ----- -0.331 RESID 7 (A): -3.102 0.169 ----- ----- ----- -0.561 RESID 8 (P): ----- 0.028 ----- ----- ----- ----- RESID 9 (A): -1.059 -0.023 ----- ----- ----- -1.059 RESID 10 (L): -2.081 -0.290 ----- ----- ----- 0.062 RESID 11 (A): -3.025 0.171 ----- ----- ----- 0.469 RESID 12 (L): -3.005 0.186 ----- ----- ----- 0.511 RESID 13 (A): -1.059 0.100 ----- ----- ----- 0.616 RESID 14 (L): -2.252 1.368 ----- ----- ----- 0.169 RESID 15 (A): 1.097 0.353 ----- ----- ----- 1.092 RESID 16 (L): -2.266 0.098 ----- ----- ----- 1.145 RESID 17 (W): 3.799 -0.020 ----- ----- ----- 0.802 RESID 18 (W): -1.569 -0.063 ----- ----- ----- 2.023 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 16 Average Difference: 1.515 +/- 2.048 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 17 Average Difference: -0.108 +/- 0.379 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: 0.841 ppm Count: 16 Average Difference: -0.293 +/- 0.814 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): N 119.800 119.800 118.963 0.837 RESID 2 (W): HA 4.350 4.350 4.641 -0.291 RESID 2 (W): H 7.900 7.900 6.931 0.969 RESID 3 (W): N 117.500 117.500 120.113 -2.613 RESID 3 (W): HA 4.200 4.200 4.594 -0.394 RESID 3 (W): H 6.790 6.790 7.250 -0.460 RESID 4 (L): N 120.300 120.300 120.721 -0.421 RESID 4 (L): HA 4.080 4.080 4.029 0.051 RESID 4 (L): H 7.350 7.350 8.096 -0.746 RESID 5 (A): N 117.400 117.400 121.934 -4.534 RESID 5 (A): HA 4.260 4.260 4.108 0.152 RESID 5 (A): H 7.820 7.820 7.801 0.019 RESID 6 (L): N 114.100 114.100 115.960 -1.860 RESID 6 (L): HA 4.410 4.410 4.538 -0.128 RESID 6 (L): H 7.780 7.780 8.155 -0.375 RESID 7 (A): N 119.700 119.700 123.270 -3.570 RESID 7 (A): HA 4.400 4.400 4.333 0.067 RESID 7 (A): H 8.090 8.090 8.662 -0.572 RESID 8 (P): HA 4.140 4.140 4.136 0.004 RESID 9 (A): N 117.300 117.300 118.430 -1.130 RESID 9 (A): HA 4.180 4.180 4.216 -0.036 RESID 9 (A): H 7.250 7.250 8.460 -1.210 RESID 10 (L): N 117.000 117.000 119.910 -2.910 RESID 10 (L): HA 4.200 4.200 4.480 -0.280 RESID 10 (L): H 8.190 8.190 7.572 0.618 RESID 11 (A): N 119.600 119.600 122.894 -3.294 RESID 11 (A): HA 4.120 4.120 3.948 0.172 RESID 11 (A): H 8.230 8.230 8.111 0.119 RESID 12 (L): N 116.800 116.800 120.160 -3.360 RESID 12 (L): HA 4.210 4.210 3.997 0.213 RESID 12 (L): H 8.100 8.100 7.534 0.566 RESID 13 (A): N 120.600 120.600 121.565 -0.965 RESID 13 (A): HA 4.190 4.190 4.087 0.103 RESID 13 (A): H 8.320 8.320 7.605 0.715 RESID 14 (L): N 117.100 117.100 119.347 -2.247 RESID 14 (L): HA 4.370 4.370 2.984 1.386 RESID 14 (L): H 8.480 8.480 8.263 0.217 RESID 15 (A): N 120.900 120.900 119.874 1.026 RESID 15 (A): HA 4.360 4.360 3.995 0.365 RESID 15 (A): H 8.560 8.560 7.525 1.035 RESID 16 (L): N 117.800 117.800 120.005 -2.205 RESID 16 (L): HA 4.260 4.260 4.149 0.111 RESID 16 (L): H 8.710 8.710 7.344 1.366 RESID 17 (W): N 121.300 121.300 117.479 3.821 RESID 17 (W): HA 4.470 4.470 4.482 -0.012 RESID 17 (W): H 8.800 8.800 8.066 0.734 RESID 18 (W): N 120.700 120.700 122.243 -1.543 RESID 18 (W): HA 4.050 4.050 4.169 -0.119 RESID 18 (W): H 9.140 9.140 7.041 2.099 N HA C CA CB H RESID 3 (W): -2.613 -0.394 ----- ----- ----- -0.460 RESID 4 (L): -0.421 0.051 ----- ----- ----- -0.746 RESID 5 (A): -4.534 0.152 ----- ----- ----- 0.019 RESID 6 (L): -1.860 -0.128 ----- ----- ----- -0.375 RESID 7 (A): -3.570 0.067 ----- ----- ----- -0.572 RESID 8 (P): ----- 0.004 ----- ----- ----- ----- RESID 9 (A): -1.130 -0.036 ----- ----- ----- -1.210 RESID 10 (L): -2.910 -0.280 ----- ----- ----- 0.618 RESID 11 (A): -3.294 0.172 ----- ----- ----- 0.119 RESID 12 (L): -3.360 0.213 ----- ----- ----- 0.566 RESID 13 (A): -0.965 0.103 ----- ----- ----- 0.715 RESID 14 (L): -2.247 1.386 ----- ----- ----- 0.217 RESID 15 (A): 1.026 0.365 ----- ----- ----- 1.035 RESID 16 (L): -2.205 0.111 ----- ----- ----- 1.366 RESID 17 (W): 3.821 -0.012 ----- ----- ----- 0.734 RESID 18 (W): -1.543 -0.119 ----- ----- ----- 2.099 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 16 Average Difference: 1.560 +/- 2.102 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 17 Average Difference: -0.080 +/- 0.389 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: 0.894 ppm Count: 16 Average Difference: -0.318 +/- 0.863 ppm