For BMRB entry 19263: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.118 0.142 RESID 3 (Q): HA 4.250 4.250 4.061 0.189 RESID 3 (Q): H 8.410 8.410 8.619 -0.209 RESID 4 (E): HA 4.250 4.250 4.218 0.032 RESID 4 (E): H 8.320 8.320 8.588 -0.268 RESID 5 (L): HA 4.270 4.270 4.119 0.151 RESID 5 (L): H 8.290 8.290 7.828 0.462 RESID 6 (L): HA 4.360 4.360 4.275 0.085 RESID 6 (L): H 8.060 8.060 7.453 0.607 RESID 7 (E): HA 4.320 4.320 4.235 0.085 RESID 7 (E): H 8.250 8.250 7.750 0.500 RESID 8 (L): HA 4.180 4.180 4.171 0.009 RESID 8 (L): H 8.290 8.290 8.030 0.260 RESID 9 (D): HA 4.500 4.500 4.415 0.085 RESID 9 (D): H 8.480 8.480 8.198 0.282 RESID 10 (K): HA 4.080 4.080 4.065 0.015 RESID 10 (K): H 8.080 8.080 7.857 0.223 RESID 11 (W): HA 4.530 4.530 4.533 -0.003 RESID 11 (W): H 7.940 7.940 7.939 0.001 RESID 12 (A): HA 4.080 4.080 4.245 -0.165 RESID 12 (A): CB 18.600 18.600 18.074 0.526 RESID 12 (A): H 8.110 8.110 8.634 -0.524 RESID 13 (S): HA 4.310 4.310 4.073 0.237 RESID 13 (S): H 8.100 8.100 7.639 0.461 RESID 14 (L): HA 4.150 4.150 4.253 -0.103 RESID 14 (L): H 7.830 7.830 7.353 0.477 RESID 15 (W): HA 4.590 4.590 4.651 -0.061 RESID 15 (W): H 7.940 7.940 8.312 -0.372 RESID 16 (N): HA 4.580 4.580 3.806 0.774 RESID 16 (N): H 8.020 8.020 7.206 0.814 RESID 17 (W): HA 4.370 4.370 4.246 0.124 RESID 18 (F): HA 4.220 4.220 3.457 0.763 RESID 18 (F): H 7.980 7.980 7.734 0.246 RESID 19 (N): HA 4.550 4.550 4.683 -0.133 RESID 19 (N): H 7.640 7.640 7.790 -0.150 RESID 20 (I): HA 3.670 3.670 3.957 -0.287 RESID 20 (I): H 8.120 8.120 7.421 0.699 RESID 21 (T): HA 3.850 3.850 4.045 -0.195 RESID 21 (T): H 8.030 8.030 8.731 -0.701 RESID 22 (N): HA 4.570 4.570 4.925 -0.355 RESID 22 (N): H 7.900 7.900 7.818 0.082 RESID 23 (W): HA 4.580 4.580 4.540 0.040 RESID 23 (W): H 7.990 7.990 8.331 -0.341 RESID 24 (L): HA 4.030 4.030 4.069 -0.038 RESID 24 (L): H 8.230 8.230 7.816 0.414 RESID 25 (W): HA 4.260 4.260 4.355 -0.095 RESID 25 (W): H 7.930 7.930 8.015 -0.085 RESID 26 (Y): HA 4.000 4.000 3.633 0.367 RESID 26 (Y): H 7.740 7.740 7.903 -0.163 RESID 27 (I): HA 3.770 3.770 3.512 0.258 RESID 27 (I): H 7.830 7.830 8.033 -0.203 N HA C CA CB H RESID 3 (Q): ----- 0.189 ----- ----- ----- -0.209 RESID 4 (E): ----- 0.032 ----- ----- ----- -0.268 RESID 5 (L): ----- 0.151 ----- ----- ----- 0.462 RESID 6 (L): ----- 0.085 ----- ----- ----- 0.607 RESID 7 (E): ----- 0.085 ----- ----- ----- 0.500 RESID 8 (L): ----- 0.009 ----- ----- ----- 0.260 RESID 9 (D): ----- 0.085 ----- ----- ----- 0.282 RESID 10 (K): ----- 0.015 ----- ----- ----- 0.223 RESID 11 (W): ----- -0.003 ----- ----- ----- 0.001 RESID 12 (A): ----- -0.165 ----- ----- 0.526 -0.524 RESID 13 (S): ----- 0.237 ----- ----- ----- 0.461 RESID 14 (L): ----- -0.103 ----- ----- ----- 0.477 RESID 15 (W): ----- -0.061 ----- ----- ----- -0.372 RESID 16 (N): ----- 0.774 ----- ----- ----- 0.814 RESID 17 (W): ----- 0.124 ----- ----- ----- ----- RESID 18 (F): ----- 0.763 ----- ----- ----- 0.246 RESID 19 (N): ----- -0.133 ----- ----- ----- -0.150 RESID 20 (I): ----- -0.287 ----- ----- ----- 0.699 RESID 21 (T): ----- -0.195 ----- ----- ----- -0.701 RESID 22 (N): ----- -0.355 ----- ----- ----- 0.082 RESID 23 (W): ----- 0.040 ----- ----- ----- -0.341 RESID 24 (L): ----- -0.038 ----- ----- ----- 0.414 RESID 25 (W): ----- -0.095 ----- ----- ----- -0.085 RESID 26 (Y): ----- 0.367 ----- ----- ----- -0.163 RESID 27 (I): ----- 0.258 ----- ----- ----- -0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 26 Average Difference: -0.074 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.526 ppm Count: 1 Average Difference: -0.526 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 24 Average Difference: -0.105 +/- 0.408 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.172 0.088 RESID 3 (Q): HA 4.250 4.250 4.156 0.094 RESID 3 (Q): H 8.410 8.410 8.634 -0.224 RESID 4 (E): HA 4.250 4.250 4.195 0.055 RESID 4 (E): H 8.320 8.320 7.746 0.574 RESID 5 (L): HA 4.270 4.270 4.126 0.144 RESID 5 (L): H 8.290 8.290 7.680 0.610 RESID 6 (L): HA 4.360 4.360 4.294 0.066 RESID 6 (L): H 8.060 8.060 7.192 0.868 RESID 7 (E): HA 4.320 4.320 4.216 0.104 RESID 7 (E): H 8.250 8.250 7.582 0.668 RESID 8 (L): HA 4.180 4.180 4.193 -0.013 RESID 8 (L): H 8.290 8.290 7.881 0.409 RESID 9 (D): HA 4.500 4.500 4.437 0.063 RESID 9 (D): H 8.480 8.480 8.192 0.288 RESID 10 (K): HA 4.080 4.080 4.017 0.063 RESID 10 (K): H 8.080 8.080 7.678 0.402 RESID 11 (W): HA 4.530 4.530 4.505 0.025 RESID 11 (W): H 7.940 7.940 7.974 -0.034 RESID 12 (A): HA 4.080 4.080 4.237 -0.157 RESID 12 (A): CB 18.600 18.600 18.006 0.594 RESID 12 (A): H 8.110 8.110 8.661 -0.551 RESID 13 (S): HA 4.310 4.310 4.131 0.179 RESID 13 (S): H 8.100 8.100 7.550 0.550 RESID 14 (L): HA 4.150 4.150 4.206 -0.056 RESID 14 (L): H 7.830 7.830 7.433 0.397 RESID 15 (W): HA 4.590 4.590 4.675 -0.085 RESID 15 (W): H 7.940 7.940 8.297 -0.357 RESID 16 (N): HA 4.580 4.580 3.797 0.783 RESID 16 (N): H 8.020 8.020 7.167 0.853 RESID 17 (W): HA 4.370 4.370 4.244 0.126 RESID 18 (F): HA 4.220 4.220 3.381 0.839 RESID 18 (F): H 7.980 7.980 7.801 0.179 RESID 19 (N): HA 4.550 4.550 4.652 -0.102 RESID 19 (N): H 7.640 7.640 7.785 -0.145 RESID 20 (I): HA 3.670 3.670 3.942 -0.272 RESID 20 (I): H 8.120 8.120 7.408 0.712 RESID 21 (T): HA 3.850 3.850 4.038 -0.188 RESID 21 (T): H 8.030 8.030 8.662 -0.632 RESID 22 (N): HA 4.570 4.570 4.894 -0.324 RESID 22 (N): H 7.900 7.900 7.810 0.090 RESID 23 (W): HA 4.580 4.580 4.477 0.103 RESID 23 (W): H 7.990 7.990 8.345 -0.355 RESID 24 (L): HA 4.030 4.030 4.056 -0.026 RESID 24 (L): H 8.230 8.230 7.819 0.411 RESID 25 (W): HA 4.260 4.260 4.348 -0.088 RESID 25 (W): H 7.930 7.930 7.969 -0.039 RESID 26 (Y): HA 4.000 4.000 3.635 0.365 RESID 26 (Y): H 7.740 7.740 7.908 -0.168 RESID 27 (I): HA 3.770 3.770 3.411 0.359 RESID 27 (I): H 7.830 7.830 7.972 -0.142 N HA C CA CB H RESID 3 (Q): ----- 0.094 ----- ----- ----- -0.224 RESID 4 (E): ----- 0.055 ----- ----- ----- 0.574 RESID 5 (L): ----- 0.144 ----- ----- ----- 0.610 RESID 6 (L): ----- 0.066 ----- ----- ----- 0.868 RESID 7 (E): ----- 0.104 ----- ----- ----- 0.668 RESID 8 (L): ----- -0.013 ----- ----- ----- 0.409 RESID 9 (D): ----- 0.063 ----- ----- ----- 0.288 RESID 10 (K): ----- 0.063 ----- ----- ----- 0.402 RESID 11 (W): ----- 0.025 ----- ----- ----- -0.034 RESID 12 (A): ----- -0.157 ----- ----- 0.594 -0.551 RESID 13 (S): ----- 0.179 ----- ----- ----- 0.550 RESID 14 (L): ----- -0.056 ----- ----- ----- 0.397 RESID 15 (W): ----- -0.085 ----- ----- ----- -0.357 RESID 16 (N): ----- 0.783 ----- ----- ----- 0.853 RESID 17 (W): ----- 0.126 ----- ----- ----- ----- RESID 18 (F): ----- 0.839 ----- ----- ----- 0.179 RESID 19 (N): ----- -0.102 ----- ----- ----- -0.145 RESID 20 (I): ----- -0.272 ----- ----- ----- 0.712 RESID 21 (T): ----- -0.188 ----- ----- ----- -0.632 RESID 22 (N): ----- -0.324 ----- ----- ----- 0.090 RESID 23 (W): ----- 0.103 ----- ----- ----- -0.355 RESID 24 (L): ----- -0.026 ----- ----- ----- 0.411 RESID 25 (W): ----- -0.088 ----- ----- ----- -0.039 RESID 26 (Y): ----- 0.365 ----- ----- ----- -0.168 RESID 27 (I): ----- 0.359 ----- ----- ----- -0.142 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 26 Average Difference: -0.083 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.594 ppm Count: 1 Average Difference: -0.594 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 24 Average Difference: -0.182 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.203 0.057 RESID 3 (Q): HA 4.250 4.250 4.122 0.128 RESID 3 (Q): H 8.410 8.410 8.693 -0.283 RESID 4 (E): HA 4.250 4.250 4.208 0.042 RESID 4 (E): H 8.320 8.320 8.750 -0.430 RESID 5 (L): HA 4.270 4.270 4.140 0.130 RESID 5 (L): H 8.290 8.290 7.496 0.794 RESID 6 (L): HA 4.360 4.360 4.306 0.054 RESID 6 (L): H 8.060 8.060 7.472 0.588 RESID 7 (E): HA 4.320 4.320 4.211 0.109 RESID 7 (E): H 8.250 8.250 8.218 0.032 RESID 8 (L): HA 4.180 4.180 4.116 0.064 RESID 8 (L): H 8.290 8.290 7.855 0.435 RESID 9 (D): HA 4.500 4.500 4.396 0.104 RESID 9 (D): H 8.480 8.480 8.235 0.245 RESID 10 (K): HA 4.080 4.080 4.001 0.079 RESID 10 (K): H 8.080 8.080 7.662 0.418 RESID 11 (W): HA 4.530 4.530 4.501 0.029 RESID 11 (W): H 7.940 7.940 7.986 -0.046 RESID 12 (A): HA 4.080 4.080 4.307 -0.227 RESID 12 (A): CB 18.600 18.600 18.060 0.540 RESID 12 (A): H 8.110 8.110 8.648 -0.538 RESID 13 (S): HA 4.310 4.310 4.174 0.136 RESID 13 (S): H 8.100 8.100 7.592 0.508 RESID 14 (L): HA 4.150 4.150 4.244 -0.094 RESID 14 (L): H 7.830 7.830 7.401 0.429 RESID 15 (W): HA 4.590 4.590 4.644 -0.054 RESID 15 (W): H 7.940 7.940 8.352 -0.412 RESID 16 (N): HA 4.580 4.580 3.868 0.712 RESID 16 (N): H 8.020 8.020 7.063 0.957 RESID 17 (W): HA 4.370 4.370 4.253 0.117 RESID 18 (F): HA 4.220 4.220 3.440 0.780 RESID 18 (F): H 7.980 7.980 7.794 0.186 RESID 19 (N): HA 4.550 4.550 4.676 -0.126 RESID 19 (N): H 7.640 7.640 7.740 -0.100 RESID 20 (I): HA 3.670 3.670 3.991 -0.321 RESID 20 (I): H 8.120 8.120 7.568 0.552 RESID 21 (T): HA 3.850 3.850 4.091 -0.241 RESID 21 (T): H 8.030 8.030 8.743 -0.713 RESID 22 (N): HA 4.570 4.570 4.923 -0.353 RESID 22 (N): H 7.900 7.900 7.842 0.058 RESID 23 (W): HA 4.580 4.580 4.525 0.055 RESID 23 (W): H 7.990 7.990 8.309 -0.319 RESID 24 (L): HA 4.030 4.030 4.072 -0.042 RESID 24 (L): H 8.230 8.230 7.789 0.441 RESID 25 (W): HA 4.260 4.260 4.354 -0.094 RESID 25 (W): H 7.930 7.930 8.042 -0.112 RESID 26 (Y): HA 4.000 4.000 3.617 0.383 RESID 26 (Y): H 7.740 7.740 7.954 -0.214 RESID 27 (I): HA 3.770 3.770 3.516 0.254 RESID 27 (I): H 7.830 7.830 7.977 -0.147 N HA C CA CB H RESID 3 (Q): ----- 0.128 ----- ----- ----- -0.283 RESID 4 (E): ----- 0.042 ----- ----- ----- -0.430 RESID 5 (L): ----- 0.130 ----- ----- ----- 0.794 RESID 6 (L): ----- 0.054 ----- ----- ----- 0.588 RESID 7 (E): ----- 0.109 ----- ----- ----- 0.032 RESID 8 (L): ----- 0.064 ----- ----- ----- 0.435 RESID 9 (D): ----- 0.104 ----- ----- ----- 0.245 RESID 10 (K): ----- 0.079 ----- ----- ----- 0.418 RESID 11 (W): ----- 0.029 ----- ----- ----- -0.046 RESID 12 (A): ----- -0.227 ----- ----- 0.540 -0.538 RESID 13 (S): ----- 0.136 ----- ----- ----- 0.508 RESID 14 (L): ----- -0.094 ----- ----- ----- 0.429 RESID 15 (W): ----- -0.054 ----- ----- ----- -0.412 RESID 16 (N): ----- 0.712 ----- ----- ----- 0.957 RESID 17 (W): ----- 0.117 ----- ----- ----- ----- RESID 18 (F): ----- 0.780 ----- ----- ----- 0.186 RESID 19 (N): ----- -0.126 ----- ----- ----- -0.100 RESID 20 (I): ----- -0.321 ----- ----- ----- 0.552 RESID 21 (T): ----- -0.241 ----- ----- ----- -0.713 RESID 22 (N): ----- -0.353 ----- ----- ----- 0.058 RESID 23 (W): ----- 0.055 ----- ----- ----- -0.319 RESID 24 (L): ----- -0.042 ----- ----- ----- 0.441 RESID 25 (W): ----- -0.094 ----- ----- ----- -0.112 RESID 26 (Y): ----- 0.383 ----- ----- ----- -0.214 RESID 27 (I): ----- 0.254 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 26 Average Difference: -0.065 +/- 0.261 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: 0.540 ppm Count: 1 Average Difference: -0.540 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 24 Average Difference: -0.097 +/- 0.442 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.096 0.164 RESID 3 (Q): HA 4.250 4.250 4.065 0.185 RESID 3 (Q): H 8.410 8.410 8.417 -0.007 RESID 4 (E): HA 4.250 4.250 4.160 0.090 RESID 4 (E): H 8.320 8.320 8.386 -0.066 RESID 5 (L): HA 4.270 4.270 4.114 0.156 RESID 5 (L): H 8.290 8.290 7.674 0.616 RESID 6 (L): HA 4.360 4.360 4.201 0.159 RESID 6 (L): H 8.060 8.060 7.532 0.528 RESID 7 (E): HA 4.320 4.320 4.143 0.177 RESID 7 (E): H 8.250 8.250 7.690 0.560 RESID 8 (L): HA 4.180 4.180 4.117 0.063 RESID 8 (L): H 8.290 8.290 7.877 0.413 RESID 9 (D): HA 4.500 4.500 4.468 0.032 RESID 9 (D): H 8.480 8.480 8.000 0.480 RESID 10 (K): HA 4.080 4.080 4.029 0.051 RESID 10 (K): H 8.080 8.080 7.698 0.382 RESID 11 (W): HA 4.530 4.530 4.500 0.030 RESID 11 (W): H 7.940 7.940 8.218 -0.278 RESID 12 (A): HA 4.080 4.080 4.229 -0.149 RESID 12 (A): CB 18.600 18.600 18.011 0.589 RESID 12 (A): H 8.110 8.110 8.575 -0.465 RESID 13 (S): HA 4.310 4.310 4.088 0.222 RESID 13 (S): H 8.100 8.100 7.579 0.521 RESID 14 (L): HA 4.150 4.150 4.206 -0.056 RESID 14 (L): H 7.830 7.830 7.401 0.429 RESID 15 (W): HA 4.590 4.590 4.672 -0.082 RESID 15 (W): H 7.940 7.940 8.267 -0.327 RESID 16 (N): HA 4.580 4.580 3.802 0.778 RESID 16 (N): H 8.020 8.020 7.289 0.731 RESID 17 (W): HA 4.370 4.370 4.246 0.124 RESID 18 (F): HA 4.220 4.220 3.377 0.843 RESID 18 (F): H 7.980 7.980 7.830 0.150 RESID 19 (N): HA 4.550 4.550 4.678 -0.128 RESID 19 (N): H 7.640 7.640 7.733 -0.093 RESID 20 (I): HA 3.670 3.670 3.891 -0.221 RESID 20 (I): H 8.120 8.120 7.433 0.687 RESID 21 (T): HA 3.850 3.850 3.982 -0.132 RESID 21 (T): H 8.030 8.030 8.674 -0.644 RESID 22 (N): HA 4.570 4.570 4.874 -0.304 RESID 22 (N): H 7.900 7.900 7.809 0.091 RESID 23 (W): HA 4.580 4.580 4.487 0.093 RESID 23 (W): H 7.990 7.990 8.226 -0.236 RESID 24 (L): HA 4.030 4.030 4.056 -0.026 RESID 24 (L): H 8.230 8.230 7.825 0.405 RESID 25 (W): HA 4.260 4.260 4.343 -0.083 RESID 25 (W): H 7.930 7.930 7.978 -0.048 RESID 26 (Y): HA 4.000 4.000 3.642 0.358 RESID 26 (Y): H 7.740 7.740 7.958 -0.218 RESID 27 (I): HA 3.770 3.770 3.489 0.281 RESID 27 (I): H 7.830 7.830 7.964 -0.134 N HA C CA CB H RESID 3 (Q): ----- 0.185 ----- ----- ----- -0.007 RESID 4 (E): ----- 0.090 ----- ----- ----- -0.066 RESID 5 (L): ----- 0.156 ----- ----- ----- 0.616 RESID 6 (L): ----- 0.159 ----- ----- ----- 0.528 RESID 7 (E): ----- 0.177 ----- ----- ----- 0.560 RESID 8 (L): ----- 0.063 ----- ----- ----- 0.413 RESID 9 (D): ----- 0.032 ----- ----- ----- 0.480 RESID 10 (K): ----- 0.051 ----- ----- ----- 0.382 RESID 11 (W): ----- 0.030 ----- ----- ----- -0.278 RESID 12 (A): ----- -0.149 ----- ----- 0.589 -0.465 RESID 13 (S): ----- 0.222 ----- ----- ----- 0.521 RESID 14 (L): ----- -0.056 ----- ----- ----- 0.429 RESID 15 (W): ----- -0.082 ----- ----- ----- -0.327 RESID 16 (N): ----- 0.778 ----- ----- ----- 0.731 RESID 17 (W): ----- 0.124 ----- ----- ----- ----- RESID 18 (F): ----- 0.843 ----- ----- ----- 0.150 RESID 19 (N): ----- -0.128 ----- ----- ----- -0.093 RESID 20 (I): ----- -0.221 ----- ----- ----- 0.687 RESID 21 (T): ----- -0.132 ----- ----- ----- -0.644 RESID 22 (N): ----- -0.304 ----- ----- ----- 0.091 RESID 23 (W): ----- 0.093 ----- ----- ----- -0.236 RESID 24 (L): ----- -0.026 ----- ----- ----- 0.405 RESID 25 (W): ----- -0.083 ----- ----- ----- -0.048 RESID 26 (Y): ----- 0.358 ----- ----- ----- -0.218 RESID 27 (I): ----- 0.281 ----- ----- ----- -0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 26 Average Difference: -0.101 +/- 0.261 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: 0.589 ppm Count: 1 Average Difference: -0.589 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 24 Average Difference: -0.145 +/- 0.397 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.355 -0.095 RESID 3 (Q): HA 4.250 4.250 4.122 0.128 RESID 3 (Q): H 8.410 8.410 8.496 -0.086 RESID 4 (E): HA 4.250 4.250 4.141 0.110 RESID 4 (E): H 8.320 8.320 8.757 -0.437 RESID 5 (L): HA 4.270 4.270 4.108 0.162 RESID 5 (L): H 8.290 8.290 7.536 0.754 RESID 6 (L): HA 4.360 4.360 4.173 0.187 RESID 6 (L): H 8.060 8.060 7.425 0.635 RESID 7 (E): HA 4.320 4.320 4.213 0.107 RESID 7 (E): H 8.250 8.250 7.617 0.633 RESID 8 (L): HA 4.180 4.180 4.178 0.002 RESID 8 (L): H 8.290 8.290 7.902 0.388 RESID 9 (D): HA 4.500 4.500 4.413 0.087 RESID 9 (D): H 8.480 8.480 8.216 0.264 RESID 10 (K): HA 4.080 4.080 4.007 0.073 RESID 10 (K): H 8.080 8.080 7.750 0.330 RESID 11 (W): HA 4.530 4.530 4.527 0.003 RESID 11 (W): H 7.940 7.940 7.920 0.020 RESID 12 (A): HA 4.080 4.080 4.252 -0.172 RESID 12 (A): CB 18.600 18.600 18.016 0.584 RESID 12 (A): H 8.110 8.110 8.676 -0.566 RESID 13 (S): HA 4.310 4.310 4.133 0.177 RESID 13 (S): H 8.100 8.100 7.553 0.547 RESID 14 (L): HA 4.150 4.150 4.197 -0.047 RESID 14 (L): H 7.830 7.830 7.415 0.415 RESID 15 (W): HA 4.590 4.590 4.666 -0.076 RESID 15 (W): H 7.940 7.940 8.252 -0.312 RESID 16 (N): HA 4.580 4.580 3.778 0.802 RESID 16 (N): H 8.020 8.020 7.089 0.931 RESID 17 (W): HA 4.370 4.370 4.269 0.101 RESID 18 (F): HA 4.220 4.220 3.388 0.832 RESID 18 (F): H 7.980 7.980 7.827 0.153 RESID 19 (N): HA 4.550 4.550 4.653 -0.103 RESID 19 (N): H 7.640 7.640 7.840 -0.200 RESID 20 (I): HA 3.670 3.670 3.958 -0.288 RESID 20 (I): H 8.120 8.120 7.459 0.661 RESID 21 (T): HA 3.850 3.850 4.069 -0.219 RESID 21 (T): H 8.030 8.030 8.698 -0.668 RESID 22 (N): HA 4.570 4.570 4.917 -0.347 RESID 22 (N): H 7.900 7.900 7.870 0.030 RESID 23 (W): HA 4.580 4.580 4.496 0.084 RESID 23 (W): H 7.990 7.990 8.336 -0.346 RESID 24 (L): HA 4.030 4.030 4.057 -0.027 RESID 24 (L): H 8.230 8.230 7.799 0.431 RESID 25 (W): HA 4.260 4.260 4.365 -0.105 RESID 25 (W): H 7.930 7.930 8.064 -0.134 RESID 26 (Y): HA 4.000 4.000 3.650 0.350 RESID 26 (Y): H 7.740 7.740 7.851 -0.111 RESID 27 (I): HA 3.770 3.770 3.487 0.283 RESID 27 (I): H 7.830 7.830 8.006 -0.176 N HA C CA CB H RESID 3 (Q): ----- 0.128 ----- ----- ----- -0.086 RESID 4 (E): ----- 0.110 ----- ----- ----- -0.437 RESID 5 (L): ----- 0.162 ----- ----- ----- 0.754 RESID 6 (L): ----- 0.187 ----- ----- ----- 0.635 RESID 7 (E): ----- 0.107 ----- ----- ----- 0.633 RESID 8 (L): ----- 0.002 ----- ----- ----- 0.388 RESID 9 (D): ----- 0.087 ----- ----- ----- 0.264 RESID 10 (K): ----- 0.073 ----- ----- ----- 0.330 RESID 11 (W): ----- 0.003 ----- ----- ----- 0.020 RESID 12 (A): ----- -0.172 ----- ----- 0.584 -0.566 RESID 13 (S): ----- 0.177 ----- ----- ----- 0.547 RESID 14 (L): ----- -0.047 ----- ----- ----- 0.415 RESID 15 (W): ----- -0.076 ----- ----- ----- -0.312 RESID 16 (N): ----- 0.802 ----- ----- ----- 0.931 RESID 17 (W): ----- 0.101 ----- ----- ----- ----- RESID 18 (F): ----- 0.832 ----- ----- ----- 0.153 RESID 19 (N): ----- -0.103 ----- ----- ----- -0.200 RESID 20 (I): ----- -0.288 ----- ----- ----- 0.661 RESID 21 (T): ----- -0.219 ----- ----- ----- -0.668 RESID 22 (N): ----- -0.347 ----- ----- ----- 0.030 RESID 23 (W): ----- 0.084 ----- ----- ----- -0.346 RESID 24 (L): ----- -0.027 ----- ----- ----- 0.431 RESID 25 (W): ----- -0.105 ----- ----- ----- -0.134 RESID 26 (Y): ----- 0.350 ----- ----- ----- -0.111 RESID 27 (I): ----- 0.283 ----- ----- ----- -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 26 Average Difference: -0.077 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.584 ppm Count: 1 Average Difference: -0.584 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 24 Average Difference: -0.131 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 3.972 0.288 RESID 3 (Q): HA 4.250 4.250 4.091 0.159 RESID 3 (Q): H 8.410 8.410 8.653 -0.243 RESID 4 (E): HA 4.250 4.250 4.240 0.010 RESID 4 (E): H 8.320 8.320 7.753 0.567 RESID 5 (L): HA 4.270 4.270 4.090 0.180 RESID 5 (L): H 8.290 8.290 7.996 0.294 RESID 6 (L): HA 4.360 4.360 4.330 0.030 RESID 6 (L): H 8.060 8.060 7.516 0.544 RESID 7 (E): HA 4.320 4.320 4.254 0.066 RESID 7 (E): H 8.250 8.250 7.717 0.533 RESID 8 (L): HA 4.180 4.180 4.149 0.031 RESID 8 (L): H 8.290 8.290 7.909 0.381 RESID 9 (D): HA 4.500 4.500 4.416 0.084 RESID 9 (D): H 8.480 8.480 8.225 0.255 RESID 10 (K): HA 4.080 4.080 4.017 0.063 RESID 10 (K): H 8.080 8.080 7.687 0.393 RESID 11 (W): HA 4.530 4.530 4.504 0.026 RESID 11 (W): H 7.940 7.940 8.022 -0.082 RESID 12 (A): HA 4.080 4.080 4.235 -0.155 RESID 12 (A): CB 18.600 18.600 17.995 0.605 RESID 12 (A): H 8.110 8.110 8.641 -0.531 RESID 13 (S): HA 4.310 4.310 4.125 0.185 RESID 13 (S): H 8.100 8.100 7.547 0.553 RESID 14 (L): HA 4.150 4.150 4.197 -0.047 RESID 14 (L): H 7.830 7.830 7.431 0.399 RESID 15 (W): HA 4.590 4.590 4.665 -0.075 RESID 15 (W): H 7.940 7.940 8.272 -0.332 RESID 16 (N): HA 4.580 4.580 3.777 0.803 RESID 16 (N): H 8.020 8.020 7.142 0.878 RESID 17 (W): HA 4.370 4.370 4.234 0.136 RESID 18 (F): HA 4.220 4.220 3.392 0.828 RESID 18 (F): H 7.980 7.980 7.814 0.166 RESID 19 (N): HA 4.550 4.550 4.691 -0.141 RESID 19 (N): H 7.640 7.640 7.842 -0.202 RESID 20 (I): HA 3.670 3.670 3.959 -0.289 RESID 20 (I): H 8.120 8.120 7.425 0.695 RESID 21 (T): HA 3.850 3.850 4.034 -0.184 RESID 21 (T): H 8.030 8.030 8.641 -0.611 RESID 22 (N): HA 4.570 4.570 4.892 -0.322 RESID 22 (N): H 7.900 7.900 7.813 0.087 RESID 23 (W): HA 4.580 4.580 4.459 0.121 RESID 23 (W): H 7.990 7.990 8.192 -0.202 RESID 24 (L): HA 4.030 4.030 4.056 -0.026 RESID 24 (L): H 8.230 8.230 7.816 0.414 RESID 25 (W): HA 4.260 4.260 4.337 -0.077 RESID 25 (W): H 7.930 7.930 8.020 -0.090 RESID 26 (Y): HA 4.000 4.000 3.612 0.388 RESID 26 (Y): H 7.740 7.740 8.071 -0.331 RESID 27 (I): HA 3.770 3.770 3.534 0.236 RESID 27 (I): H 7.830 7.830 7.949 -0.119 N HA C CA CB H RESID 3 (Q): ----- 0.159 ----- ----- ----- -0.243 RESID 4 (E): ----- 0.010 ----- ----- ----- 0.567 RESID 5 (L): ----- 0.180 ----- ----- ----- 0.294 RESID 6 (L): ----- 0.030 ----- ----- ----- 0.544 RESID 7 (E): ----- 0.066 ----- ----- ----- 0.533 RESID 8 (L): ----- 0.031 ----- ----- ----- 0.381 RESID 9 (D): ----- 0.084 ----- ----- ----- 0.255 RESID 10 (K): ----- 0.063 ----- ----- ----- 0.393 RESID 11 (W): ----- 0.026 ----- ----- ----- -0.082 RESID 12 (A): ----- -0.155 ----- ----- 0.605 -0.531 RESID 13 (S): ----- 0.185 ----- ----- ----- 0.553 RESID 14 (L): ----- -0.047 ----- ----- ----- 0.399 RESID 15 (W): ----- -0.075 ----- ----- ----- -0.332 RESID 16 (N): ----- 0.803 ----- ----- ----- 0.878 RESID 17 (W): ----- 0.136 ----- ----- ----- ----- RESID 18 (F): ----- 0.828 ----- ----- ----- 0.166 RESID 19 (N): ----- -0.141 ----- ----- ----- -0.202 RESID 20 (I): ----- -0.289 ----- ----- ----- 0.695 RESID 21 (T): ----- -0.184 ----- ----- ----- -0.611 RESID 22 (N): ----- -0.322 ----- ----- ----- 0.087 RESID 23 (W): ----- 0.121 ----- ----- ----- -0.202 RESID 24 (L): ----- -0.026 ----- ----- ----- 0.414 RESID 25 (W): ----- -0.077 ----- ----- ----- -0.090 RESID 26 (Y): ----- 0.388 ----- ----- ----- -0.331 RESID 27 (I): ----- 0.236 ----- ----- ----- -0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 26 Average Difference: -0.089 +/- 0.271 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: 0.605 ppm Count: 1 Average Difference: -0.605 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 24 Average Difference: -0.142 +/- 0.408 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.340 -0.080 RESID 3 (Q): HA 4.250 4.250 4.074 0.176 RESID 3 (Q): H 8.410 8.410 8.592 -0.182 RESID 4 (E): HA 4.250 4.250 4.192 0.058 RESID 4 (E): H 8.320 8.320 8.790 -0.470 RESID 5 (L): HA 4.270 4.270 4.114 0.156 RESID 5 (L): H 8.290 8.290 7.713 0.577 RESID 6 (L): HA 4.360 4.360 4.308 0.052 RESID 6 (L): H 8.060 8.060 7.458 0.602 RESID 7 (E): HA 4.320 4.320 4.219 0.101 RESID 7 (E): H 8.250 8.250 8.053 0.197 RESID 8 (L): HA 4.180 4.180 4.199 -0.019 RESID 8 (L): H 8.290 8.290 7.897 0.393 RESID 9 (D): HA 4.500 4.500 4.430 0.070 RESID 9 (D): H 8.480 8.480 8.144 0.336 RESID 10 (K): HA 4.080 4.080 4.023 0.057 RESID 10 (K): H 8.080 8.080 7.743 0.337 RESID 11 (W): HA 4.530 4.530 4.520 0.010 RESID 11 (W): H 7.940 7.940 7.939 0.001 RESID 12 (A): HA 4.080 4.080 4.252 -0.172 RESID 12 (A): CB 18.600 18.600 18.075 0.525 RESID 12 (A): H 8.110 8.110 8.577 -0.467 RESID 13 (S): HA 4.310 4.310 4.151 0.159 RESID 13 (S): H 8.100 8.100 7.603 0.497 RESID 14 (L): HA 4.150 4.150 4.233 -0.083 RESID 14 (L): H 7.830 7.830 7.349 0.481 RESID 15 (W): HA 4.590 4.590 4.674 -0.084 RESID 15 (W): H 7.940 7.940 8.289 -0.349 RESID 16 (N): HA 4.580 4.580 3.797 0.783 RESID 16 (N): H 8.020 8.020 7.224 0.796 RESID 17 (W): HA 4.370 4.370 4.246 0.124 RESID 18 (F): HA 4.220 4.220 3.464 0.756 RESID 18 (F): H 7.980 7.980 7.759 0.221 RESID 19 (N): HA 4.550 4.550 4.694 -0.144 RESID 19 (N): H 7.640 7.640 7.804 -0.164 RESID 20 (I): HA 3.670 3.670 3.937 -0.267 RESID 20 (I): H 8.120 8.120 7.376 0.744 RESID 21 (T): HA 3.850 3.850 4.048 -0.198 RESID 21 (T): H 8.030 8.030 8.738 -0.708 RESID 22 (N): HA 4.570 4.570 4.923 -0.353 RESID 22 (N): H 7.900 7.900 7.809 0.091 RESID 23 (W): HA 4.580 4.580 4.536 0.044 RESID 23 (W): H 7.990 7.990 8.353 -0.363 RESID 24 (L): HA 4.030 4.030 4.058 -0.028 RESID 24 (L): H 8.230 8.230 7.827 0.403 RESID 25 (W): HA 4.260 4.260 4.346 -0.086 RESID 25 (W): H 7.930 7.930 7.988 -0.058 RESID 26 (Y): HA 4.000 4.000 3.633 0.367 RESID 26 (Y): H 7.740 7.740 7.905 -0.165 RESID 27 (I): HA 3.770 3.770 3.489 0.281 RESID 27 (I): H 7.830 7.830 7.987 -0.157 N HA C CA CB H RESID 3 (Q): ----- 0.176 ----- ----- ----- -0.182 RESID 4 (E): ----- 0.058 ----- ----- ----- -0.470 RESID 5 (L): ----- 0.156 ----- ----- ----- 0.577 RESID 6 (L): ----- 0.052 ----- ----- ----- 0.602 RESID 7 (E): ----- 0.101 ----- ----- ----- 0.197 RESID 8 (L): ----- -0.019 ----- ----- ----- 0.393 RESID 9 (D): ----- 0.070 ----- ----- ----- 0.336 RESID 10 (K): ----- 0.057 ----- ----- ----- 0.337 RESID 11 (W): ----- 0.010 ----- ----- ----- 0.001 RESID 12 (A): ----- -0.172 ----- ----- 0.525 -0.467 RESID 13 (S): ----- 0.159 ----- ----- ----- 0.497 RESID 14 (L): ----- -0.083 ----- ----- ----- 0.481 RESID 15 (W): ----- -0.084 ----- ----- ----- -0.349 RESID 16 (N): ----- 0.783 ----- ----- ----- 0.796 RESID 17 (W): ----- 0.124 ----- ----- ----- ----- RESID 18 (F): ----- 0.756 ----- ----- ----- 0.221 RESID 19 (N): ----- -0.144 ----- ----- ----- -0.164 RESID 20 (I): ----- -0.267 ----- ----- ----- 0.744 RESID 21 (T): ----- -0.198 ----- ----- ----- -0.708 RESID 22 (N): ----- -0.353 ----- ----- ----- 0.091 RESID 23 (W): ----- 0.044 ----- ----- ----- -0.363 RESID 24 (L): ----- -0.028 ----- ----- ----- 0.403 RESID 25 (W): ----- -0.086 ----- ----- ----- -0.058 RESID 26 (Y): ----- 0.367 ----- ----- ----- -0.165 RESID 27 (I): ----- 0.281 ----- ----- ----- -0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 26 Average Difference: -0.065 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.525 ppm Count: 1 Average Difference: -0.525 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 24 Average Difference: -0.108 +/- 0.419 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.098 0.162 RESID 3 (Q): HA 4.250 4.250 4.167 0.083 RESID 3 (Q): H 8.410 8.410 8.259 0.151 RESID 4 (E): HA 4.250 4.250 4.191 0.059 RESID 4 (E): H 8.320 8.320 8.464 -0.144 RESID 5 (L): HA 4.270 4.270 4.094 0.176 RESID 5 (L): H 8.290 8.290 7.631 0.659 RESID 6 (L): HA 4.360 4.360 4.297 0.063 RESID 6 (L): H 8.060 8.060 7.668 0.392 RESID 7 (E): HA 4.320 4.320 4.272 0.048 RESID 7 (E): H 8.250 8.250 8.027 0.223 RESID 8 (L): HA 4.180 4.180 4.156 0.024 RESID 8 (L): H 8.290 8.290 7.976 0.314 RESID 9 (D): HA 4.500 4.500 4.424 0.076 RESID 9 (D): H 8.480 8.480 8.238 0.242 RESID 10 (K): HA 4.080 4.080 4.008 0.072 RESID 10 (K): H 8.080 8.080 7.743 0.337 RESID 11 (W): HA 4.530 4.530 4.537 -0.007 RESID 11 (W): H 7.940 7.940 7.972 -0.032 RESID 12 (A): HA 4.080 4.080 4.269 -0.189 RESID 12 (A): CB 18.600 18.600 18.076 0.524 RESID 12 (A): H 8.110 8.110 8.682 -0.572 RESID 13 (S): HA 4.310 4.310 4.155 0.155 RESID 13 (S): H 8.100 8.100 7.566 0.534 RESID 14 (L): HA 4.150 4.150 4.222 -0.072 RESID 14 (L): H 7.830 7.830 7.369 0.461 RESID 15 (W): HA 4.590 4.590 4.676 -0.086 RESID 15 (W): H 7.940 7.940 8.229 -0.289 RESID 16 (N): HA 4.580 4.580 3.765 0.815 RESID 16 (N): H 8.020 8.020 7.055 0.965 RESID 17 (W): HA 4.370 4.370 4.260 0.110 RESID 18 (F): HA 4.220 4.220 3.397 0.823 RESID 18 (F): H 7.980 7.980 7.831 0.149 RESID 19 (N): HA 4.550 4.550 4.686 -0.136 RESID 19 (N): H 7.640 7.640 7.805 -0.165 RESID 20 (I): HA 3.670 3.670 3.887 -0.217 RESID 20 (I): H 8.120 8.120 7.369 0.751 RESID 21 (T): HA 3.850 3.850 3.987 -0.137 RESID 21 (T): H 8.030 8.030 8.678 -0.648 RESID 22 (N): HA 4.570 4.570 4.892 -0.322 RESID 22 (N): H 7.900 7.900 7.787 0.113 RESID 23 (W): HA 4.580 4.580 4.467 0.113 RESID 23 (W): H 7.990 7.990 8.200 -0.210 RESID 24 (L): HA 4.030 4.030 4.054 -0.024 RESID 24 (L): H 8.230 8.230 7.819 0.411 RESID 25 (W): HA 4.260 4.260 4.354 -0.094 RESID 25 (W): H 7.930 7.930 7.995 -0.065 RESID 26 (Y): HA 4.000 4.000 3.586 0.414 RESID 26 (Y): H 7.740 7.740 8.101 -0.361 RESID 27 (I): HA 3.770 3.770 3.470 0.300 RESID 27 (I): H 7.830 7.830 8.005 -0.175 N HA C CA CB H RESID 3 (Q): ----- 0.083 ----- ----- ----- 0.151 RESID 4 (E): ----- 0.059 ----- ----- ----- -0.144 RESID 5 (L): ----- 0.176 ----- ----- ----- 0.659 RESID 6 (L): ----- 0.063 ----- ----- ----- 0.392 RESID 7 (E): ----- 0.048 ----- ----- ----- 0.223 RESID 8 (L): ----- 0.024 ----- ----- ----- 0.314 RESID 9 (D): ----- 0.076 ----- ----- ----- 0.242 RESID 10 (K): ----- 0.072 ----- ----- ----- 0.337 RESID 11 (W): ----- -0.007 ----- ----- ----- -0.032 RESID 12 (A): ----- -0.189 ----- ----- 0.524 -0.572 RESID 13 (S): ----- 0.155 ----- ----- ----- 0.534 RESID 14 (L): ----- -0.072 ----- ----- ----- 0.461 RESID 15 (W): ----- -0.086 ----- ----- ----- -0.289 RESID 16 (N): ----- 0.815 ----- ----- ----- 0.965 RESID 17 (W): ----- 0.110 ----- ----- ----- ----- RESID 18 (F): ----- 0.823 ----- ----- ----- 0.149 RESID 19 (N): ----- -0.136 ----- ----- ----- -0.165 RESID 20 (I): ----- -0.217 ----- ----- ----- 0.751 RESID 21 (T): ----- -0.137 ----- ----- ----- -0.648 RESID 22 (N): ----- -0.322 ----- ----- ----- 0.113 RESID 23 (W): ----- 0.113 ----- ----- ----- -0.210 RESID 24 (L): ----- -0.024 ----- ----- ----- 0.411 RESID 25 (W): ----- -0.094 ----- ----- ----- -0.065 RESID 26 (Y): ----- 0.414 ----- ----- ----- -0.361 RESID 27 (I): ----- 0.300 ----- ----- ----- -0.175 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 26 Average Difference: -0.085 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.524 ppm Count: 1 Average Difference: -0.524 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 24 Average Difference: -0.127 +/- 0.408 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.196 0.064 RESID 3 (Q): HA 4.250 4.250 4.106 0.144 RESID 3 (Q): H 8.410 8.410 8.576 -0.166 RESID 4 (E): HA 4.250 4.250 4.165 0.085 RESID 4 (E): H 8.320 8.320 8.594 -0.274 RESID 5 (L): HA 4.270 4.270 4.078 0.192 RESID 5 (L): H 8.290 8.290 7.409 0.881 RESID 6 (L): HA 4.360 4.360 4.237 0.123 RESID 6 (L): H 8.060 8.060 7.401 0.659 RESID 7 (E): HA 4.320 4.320 4.201 0.119 RESID 7 (E): H 8.250 8.250 8.101 0.149 RESID 8 (L): HA 4.180 4.180 4.118 0.062 RESID 8 (L): H 8.290 8.290 7.852 0.438 RESID 9 (D): HA 4.500 4.500 4.383 0.117 RESID 9 (D): H 8.480 8.480 8.244 0.236 RESID 10 (K): HA 4.080 4.080 4.029 0.051 RESID 10 (K): H 8.080 8.080 7.688 0.392 RESID 11 (W): HA 4.530 4.530 4.531 -0.001 RESID 11 (W): H 7.940 7.940 7.904 0.036 RESID 12 (A): HA 4.080 4.080 4.257 -0.177 RESID 12 (A): CB 18.600 18.600 18.189 0.411 RESID 12 (A): H 8.110 8.110 8.658 -0.548 RESID 13 (S): HA 4.310 4.310 4.069 0.241 RESID 13 (S): H 8.100 8.100 7.663 0.437 RESID 14 (L): HA 4.150 4.150 4.241 -0.091 RESID 14 (L): H 7.830 7.830 7.285 0.545 RESID 15 (W): HA 4.590 4.590 4.655 -0.065 RESID 15 (W): H 7.940 7.940 8.254 -0.314 RESID 16 (N): HA 4.580 4.580 3.793 0.787 RESID 16 (N): H 8.020 8.020 7.228 0.792 RESID 17 (W): HA 4.370 4.370 4.242 0.128 RESID 18 (F): HA 4.220 4.220 3.385 0.835 RESID 18 (F): H 7.980 7.980 7.833 0.147 RESID 19 (N): HA 4.550 4.550 4.687 -0.137 RESID 19 (N): H 7.640 7.640 7.770 -0.130 RESID 20 (I): HA 3.670 3.670 3.950 -0.280 RESID 20 (I): H 8.120 8.120 7.439 0.681 RESID 21 (T): HA 3.850 3.850 4.033 -0.183 RESID 21 (T): H 8.030 8.030 8.699 -0.669 RESID 22 (N): HA 4.570 4.570 4.915 -0.345 RESID 22 (N): H 7.900 7.900 7.828 0.072 RESID 23 (W): HA 4.580 4.580 4.512 0.068 RESID 23 (W): H 7.990 7.990 8.289 -0.299 RESID 24 (L): HA 4.030 4.030 4.051 -0.021 RESID 24 (L): H 8.230 8.230 7.828 0.402 RESID 25 (W): HA 4.260 4.260 4.346 -0.086 RESID 25 (W): H 7.930 7.930 8.032 -0.102 RESID 26 (Y): HA 4.000 4.000 3.637 0.363 RESID 26 (Y): H 7.740 7.740 7.804 -0.064 RESID 27 (I): HA 3.770 3.770 3.456 0.314 RESID 27 (I): H 7.830 7.830 7.977 -0.147 N HA C CA CB H RESID 3 (Q): ----- 0.144 ----- ----- ----- -0.166 RESID 4 (E): ----- 0.085 ----- ----- ----- -0.274 RESID 5 (L): ----- 0.192 ----- ----- ----- 0.881 RESID 6 (L): ----- 0.123 ----- ----- ----- 0.659 RESID 7 (E): ----- 0.119 ----- ----- ----- 0.149 RESID 8 (L): ----- 0.062 ----- ----- ----- 0.438 RESID 9 (D): ----- 0.117 ----- ----- ----- 0.236 RESID 10 (K): ----- 0.051 ----- ----- ----- 0.392 RESID 11 (W): ----- -0.001 ----- ----- ----- 0.036 RESID 12 (A): ----- -0.177 ----- ----- 0.411 -0.548 RESID 13 (S): ----- 0.241 ----- ----- ----- 0.437 RESID 14 (L): ----- -0.091 ----- ----- ----- 0.545 RESID 15 (W): ----- -0.065 ----- ----- ----- -0.314 RESID 16 (N): ----- 0.787 ----- ----- ----- 0.792 RESID 17 (W): ----- 0.128 ----- ----- ----- ----- RESID 18 (F): ----- 0.835 ----- ----- ----- 0.147 RESID 19 (N): ----- -0.137 ----- ----- ----- -0.130 RESID 20 (I): ----- -0.280 ----- ----- ----- 0.681 RESID 21 (T): ----- -0.183 ----- ----- ----- -0.669 RESID 22 (N): ----- -0.345 ----- ----- ----- 0.072 RESID 23 (W): ----- 0.068 ----- ----- ----- -0.299 RESID 24 (L): ----- -0.021 ----- ----- ----- 0.402 RESID 25 (W): ----- -0.086 ----- ----- ----- -0.102 RESID 26 (Y): ----- 0.363 ----- ----- ----- -0.064 RESID 27 (I): ----- 0.314 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 26 Average Difference: -0.089 +/- 0.271 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: 0.411 ppm Count: 1 Average Difference: -0.411 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 24 Average Difference: -0.131 +/- 0.421 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.084 0.176 RESID 3 (Q): HA 4.250 4.250 4.103 0.147 RESID 3 (Q): H 8.410 8.410 8.730 -0.320 RESID 4 (E): HA 4.250 4.250 4.208 0.042 RESID 4 (E): H 8.320 8.320 7.679 0.641 RESID 5 (L): HA 4.270 4.270 4.108 0.162 RESID 5 (L): H 8.290 8.290 7.604 0.686 RESID 6 (L): HA 4.360 4.360 4.312 0.048 RESID 6 (L): H 8.060 8.060 7.512 0.548 RESID 7 (E): HA 4.320 4.320 4.201 0.119 RESID 7 (E): H 8.250 8.250 7.890 0.360 RESID 8 (L): HA 4.180 4.180 4.107 0.073 RESID 8 (L): H 8.290 8.290 7.919 0.371 RESID 9 (D): HA 4.500 4.500 4.371 0.129 RESID 9 (D): H 8.480 8.480 8.166 0.314 RESID 10 (K): HA 4.080 4.080 3.986 0.094 RESID 10 (K): H 8.080 8.080 7.632 0.448 RESID 11 (W): HA 4.530 4.530 4.516 0.014 RESID 11 (W): H 7.940 7.940 7.945 -0.005 RESID 12 (A): HA 4.080 4.080 4.204 -0.124 RESID 12 (A): CB 18.600 18.600 18.002 0.598 RESID 12 (A): H 8.110 8.110 8.672 -0.562 RESID 13 (S): HA 4.310 4.310 4.068 0.242 RESID 13 (S): H 8.100 8.100 7.558 0.542 RESID 14 (L): HA 4.150 4.150 4.204 -0.054 RESID 14 (L): H 7.830 7.830 7.380 0.450 RESID 15 (W): HA 4.590 4.590 4.659 -0.069 RESID 15 (W): H 7.940 7.940 8.228 -0.288 RESID 16 (N): HA 4.580 4.580 3.791 0.789 RESID 16 (N): H 8.020 8.020 7.334 0.686 RESID 17 (W): HA 4.370 4.370 4.256 0.114 RESID 18 (F): HA 4.220 4.220 3.374 0.846 RESID 18 (F): H 7.980 7.980 7.838 0.142 RESID 19 (N): HA 4.550 4.550 4.648 -0.098 RESID 19 (N): H 7.640 7.640 7.768 -0.128 RESID 20 (I): HA 3.670 3.670 3.953 -0.283 RESID 20 (I): H 8.120 8.120 7.438 0.682 RESID 21 (T): HA 3.850 3.850 4.051 -0.201 RESID 21 (T): H 8.030 8.030 8.712 -0.682 RESID 22 (N): HA 4.570 4.570 4.878 -0.308 RESID 22 (N): H 7.900 7.900 7.824 0.076 RESID 23 (W): HA 4.580 4.580 4.468 0.112 RESID 23 (W): H 7.990 7.990 8.314 -0.324 RESID 24 (L): HA 4.030 4.030 4.054 -0.024 RESID 24 (L): H 8.230 8.230 7.809 0.421 RESID 25 (W): HA 4.260 4.260 4.340 -0.080 RESID 25 (W): H 7.930 7.930 8.032 -0.102 RESID 26 (Y): HA 4.000 4.000 3.660 0.340 RESID 26 (Y): H 7.740 7.740 7.880 -0.140 RESID 27 (I): HA 3.770 3.770 3.551 0.219 RESID 27 (I): H 7.830 7.830 7.969 -0.139 N HA C CA CB H RESID 3 (Q): ----- 0.147 ----- ----- ----- -0.320 RESID 4 (E): ----- 0.042 ----- ----- ----- 0.641 RESID 5 (L): ----- 0.162 ----- ----- ----- 0.686 RESID 6 (L): ----- 0.048 ----- ----- ----- 0.548 RESID 7 (E): ----- 0.119 ----- ----- ----- 0.360 RESID 8 (L): ----- 0.073 ----- ----- ----- 0.371 RESID 9 (D): ----- 0.129 ----- ----- ----- 0.314 RESID 10 (K): ----- 0.094 ----- ----- ----- 0.448 RESID 11 (W): ----- 0.014 ----- ----- ----- -0.005 RESID 12 (A): ----- -0.124 ----- ----- 0.598 -0.562 RESID 13 (S): ----- 0.242 ----- ----- ----- 0.542 RESID 14 (L): ----- -0.054 ----- ----- ----- 0.450 RESID 15 (W): ----- -0.069 ----- ----- ----- -0.288 RESID 16 (N): ----- 0.789 ----- ----- ----- 0.686 RESID 17 (W): ----- 0.114 ----- ----- ----- ----- RESID 18 (F): ----- 0.846 ----- ----- ----- 0.142 RESID 19 (N): ----- -0.098 ----- ----- ----- -0.128 RESID 20 (I): ----- -0.283 ----- ----- ----- 0.682 RESID 21 (T): ----- -0.201 ----- ----- ----- -0.682 RESID 22 (N): ----- -0.308 ----- ----- ----- 0.076 RESID 23 (W): ----- 0.112 ----- ----- ----- -0.324 RESID 24 (L): ----- -0.024 ----- ----- ----- 0.421 RESID 25 (W): ----- -0.080 ----- ----- ----- -0.102 RESID 26 (Y): ----- 0.340 ----- ----- ----- -0.140 RESID 27 (I): ----- 0.219 ----- ----- ----- -0.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 26 Average Difference: -0.093 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.598 ppm Count: 1 Average Difference: -0.598 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 24 Average Difference: -0.153 +/- 0.415 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.202 0.058 RESID 3 (Q): HA 4.250 4.250 4.107 0.143 RESID 3 (Q): H 8.410 8.410 8.496 -0.086 RESID 4 (E): HA 4.250 4.250 4.187 0.063 RESID 4 (E): H 8.320 8.320 8.726 -0.406 RESID 5 (L): HA 4.270 4.270 4.083 0.187 RESID 5 (L): H 8.290 8.290 7.439 0.851 RESID 6 (L): HA 4.360 4.360 4.272 0.088 RESID 6 (L): H 8.060 8.060 7.330 0.730 RESID 7 (E): HA 4.320 4.320 4.188 0.132 RESID 7 (E): H 8.250 8.250 7.954 0.296 RESID 8 (L): HA 4.180 4.180 4.174 0.006 RESID 8 (L): H 8.290 8.290 8.079 0.211 RESID 9 (D): HA 4.500 4.500 4.383 0.117 RESID 9 (D): H 8.480 8.480 8.295 0.185 RESID 10 (K): HA 4.080 4.080 4.008 0.072 RESID 10 (K): H 8.080 8.080 7.757 0.323 RESID 11 (W): HA 4.530 4.530 4.511 0.019 RESID 11 (W): H 7.940 7.940 7.880 0.060 RESID 12 (A): HA 4.080 4.080 4.250 -0.170 RESID 12 (A): CB 18.600 18.600 18.011 0.589 RESID 12 (A): H 8.110 8.110 8.531 -0.421 RESID 13 (S): HA 4.310 4.310 4.138 0.172 RESID 13 (S): H 8.100 8.100 7.559 0.541 RESID 14 (L): HA 4.150 4.150 4.199 -0.049 RESID 14 (L): H 7.830 7.830 7.427 0.403 RESID 15 (W): HA 4.590 4.590 4.668 -0.078 RESID 15 (W): H 7.940 7.940 8.233 -0.293 RESID 16 (N): HA 4.580 4.580 3.782 0.798 RESID 16 (N): H 8.020 8.020 7.111 0.909 RESID 17 (W): HA 4.370 4.370 4.265 0.105 RESID 18 (F): HA 4.220 4.220 3.378 0.842 RESID 18 (F): H 7.980 7.980 7.797 0.183 RESID 19 (N): HA 4.550 4.550 4.650 -0.100 RESID 19 (N): H 7.640 7.640 7.834 -0.194 RESID 20 (I): HA 3.670 3.670 3.947 -0.277 RESID 20 (I): H 8.120 8.120 7.414 0.706 RESID 21 (T): HA 3.850 3.850 4.022 -0.172 RESID 21 (T): H 8.030 8.030 8.661 -0.631 RESID 22 (N): HA 4.570 4.570 4.892 -0.322 RESID 22 (N): H 7.900 7.900 7.823 0.077 RESID 23 (W): HA 4.580 4.580 4.480 0.100 RESID 23 (W): H 7.990 7.990 8.327 -0.337 RESID 24 (L): HA 4.030 4.030 4.053 -0.023 RESID 24 (L): H 8.230 8.230 7.810 0.420 RESID 25 (W): HA 4.260 4.260 4.348 -0.088 RESID 25 (W): H 7.930 7.930 7.995 -0.065 RESID 26 (Y): HA 4.000 4.000 3.604 0.396 RESID 26 (Y): H 7.740 7.740 7.991 -0.251 RESID 27 (I): HA 3.770 3.770 3.481 0.289 RESID 27 (I): H 7.830 7.830 7.967 -0.137 N HA C CA CB H RESID 3 (Q): ----- 0.143 ----- ----- ----- -0.086 RESID 4 (E): ----- 0.063 ----- ----- ----- -0.406 RESID 5 (L): ----- 0.187 ----- ----- ----- 0.851 RESID 6 (L): ----- 0.088 ----- ----- ----- 0.730 RESID 7 (E): ----- 0.132 ----- ----- ----- 0.296 RESID 8 (L): ----- 0.006 ----- ----- ----- 0.211 RESID 9 (D): ----- 0.117 ----- ----- ----- 0.185 RESID 10 (K): ----- 0.072 ----- ----- ----- 0.323 RESID 11 (W): ----- 0.019 ----- ----- ----- 0.060 RESID 12 (A): ----- -0.170 ----- ----- 0.589 -0.421 RESID 13 (S): ----- 0.172 ----- ----- ----- 0.541 RESID 14 (L): ----- -0.049 ----- ----- ----- 0.403 RESID 15 (W): ----- -0.078 ----- ----- ----- -0.293 RESID 16 (N): ----- 0.798 ----- ----- ----- 0.909 RESID 17 (W): ----- 0.105 ----- ----- ----- ----- RESID 18 (F): ----- 0.842 ----- ----- ----- 0.183 RESID 19 (N): ----- -0.100 ----- ----- ----- -0.194 RESID 20 (I): ----- -0.277 ----- ----- ----- 0.706 RESID 21 (T): ----- -0.172 ----- ----- ----- -0.631 RESID 22 (N): ----- -0.322 ----- ----- ----- 0.077 RESID 23 (W): ----- 0.100 ----- ----- ----- -0.337 RESID 24 (L): ----- -0.023 ----- ----- ----- 0.420 RESID 25 (W): ----- -0.088 ----- ----- ----- -0.065 RESID 26 (Y): ----- 0.396 ----- ----- ----- -0.251 RESID 27 (I): ----- 0.289 ----- ----- ----- -0.137 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 26 Average Difference: -0.089 +/- 0.269 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: 0.589 ppm Count: 1 Average Difference: -0.589 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 24 Average Difference: -0.128 +/- 0.428 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.121 0.139 RESID 3 (Q): HA 4.250 4.250 4.109 0.141 RESID 3 (Q): H 8.410 8.410 8.596 -0.186 RESID 4 (E): HA 4.250 4.250 4.137 0.113 RESID 4 (E): H 8.320 8.320 8.061 0.259 RESID 5 (L): HA 4.270 4.270 4.117 0.153 RESID 5 (L): H 8.290 8.290 7.581 0.709 RESID 6 (L): HA 4.360 4.360 4.265 0.095 RESID 6 (L): H 8.060 8.060 7.238 0.822 RESID 7 (E): HA 4.320 4.320 4.209 0.111 RESID 7 (E): H 8.250 8.250 7.733 0.517 RESID 8 (L): HA 4.180 4.180 4.161 0.019 RESID 8 (L): H 8.290 8.290 7.938 0.352 RESID 9 (D): HA 4.500 4.500 4.383 0.117 RESID 9 (D): H 8.480 8.480 8.163 0.317 RESID 10 (K): HA 4.080 4.080 3.994 0.086 RESID 10 (K): H 8.080 8.080 7.672 0.408 RESID 11 (W): HA 4.530 4.530 4.517 0.013 RESID 11 (W): H 7.940 7.940 7.990 -0.050 RESID 12 (A): HA 4.080 4.080 4.269 -0.189 RESID 12 (A): CB 18.600 18.600 18.072 0.528 RESID 12 (A): H 8.110 8.110 8.568 -0.458 RESID 13 (S): HA 4.310 4.310 4.161 0.149 RESID 13 (S): H 8.100 8.100 7.576 0.524 RESID 14 (L): HA 4.150 4.150 4.228 -0.078 RESID 14 (L): H 7.830 7.830 7.384 0.446 RESID 15 (W): HA 4.590 4.590 4.672 -0.082 RESID 15 (W): H 7.940 7.940 8.228 -0.288 RESID 16 (N): HA 4.580 4.580 3.776 0.804 RESID 16 (N): H 8.020 8.020 7.123 0.897 RESID 17 (W): HA 4.370 4.370 4.273 0.097 RESID 18 (F): HA 4.220 4.220 3.457 0.763 RESID 18 (F): H 7.980 7.980 7.792 0.188 RESID 19 (N): HA 4.550 4.550 4.681 -0.131 RESID 19 (N): H 7.640 7.640 7.790 -0.150 RESID 20 (I): HA 3.670 3.670 3.899 -0.229 RESID 20 (I): H 8.120 8.120 7.405 0.715 RESID 21 (T): HA 3.850 3.850 4.078 -0.228 RESID 21 (T): H 8.030 8.030 8.597 -0.567 RESID 22 (N): HA 4.570 4.570 4.966 -0.396 RESID 22 (N): H 7.900 7.900 7.831 0.069 RESID 23 (W): HA 4.580 4.580 4.516 0.064 RESID 23 (W): H 7.990 7.990 8.333 -0.343 RESID 24 (L): HA 4.030 4.030 4.066 -0.036 RESID 24 (L): H 8.230 8.230 7.847 0.383 RESID 25 (W): HA 4.260 4.260 4.341 -0.081 RESID 25 (W): H 7.930 7.930 7.981 -0.051 RESID 26 (Y): HA 4.000 4.000 3.630 0.370 RESID 26 (Y): H 7.740 7.740 7.920 -0.180 RESID 27 (I): HA 3.770 3.770 3.523 0.247 RESID 27 (I): H 7.830 7.830 7.913 -0.083 N HA C CA CB H RESID 3 (Q): ----- 0.141 ----- ----- ----- -0.186 RESID 4 (E): ----- 0.113 ----- ----- ----- 0.259 RESID 5 (L): ----- 0.153 ----- ----- ----- 0.709 RESID 6 (L): ----- 0.095 ----- ----- ----- 0.822 RESID 7 (E): ----- 0.111 ----- ----- ----- 0.517 RESID 8 (L): ----- 0.019 ----- ----- ----- 0.352 RESID 9 (D): ----- 0.117 ----- ----- ----- 0.317 RESID 10 (K): ----- 0.086 ----- ----- ----- 0.408 RESID 11 (W): ----- 0.013 ----- ----- ----- -0.050 RESID 12 (A): ----- -0.189 ----- ----- 0.528 -0.458 RESID 13 (S): ----- 0.149 ----- ----- ----- 0.524 RESID 14 (L): ----- -0.078 ----- ----- ----- 0.446 RESID 15 (W): ----- -0.082 ----- ----- ----- -0.288 RESID 16 (N): ----- 0.804 ----- ----- ----- 0.897 RESID 17 (W): ----- 0.097 ----- ----- ----- ----- RESID 18 (F): ----- 0.763 ----- ----- ----- 0.188 RESID 19 (N): ----- -0.131 ----- ----- ----- -0.150 RESID 20 (I): ----- -0.229 ----- ----- ----- 0.715 RESID 21 (T): ----- -0.228 ----- ----- ----- -0.567 RESID 22 (N): ----- -0.396 ----- ----- ----- 0.069 RESID 23 (W): ----- 0.064 ----- ----- ----- -0.343 RESID 24 (L): ----- -0.036 ----- ----- ----- 0.383 RESID 25 (W): ----- -0.081 ----- ----- ----- -0.051 RESID 26 (Y): ----- 0.370 ----- ----- ----- -0.180 RESID 27 (I): ----- 0.247 ----- ----- ----- -0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 26 Average Difference: -0.078 +/- 0.265 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: 0.528 ppm Count: 1 Average Difference: -0.528 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 24 Average Difference: -0.177 +/- 0.415 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.088 0.172 RESID 3 (Q): HA 4.250 4.250 4.066 0.184 RESID 3 (Q): H 8.410 8.410 8.427 -0.017 RESID 4 (E): HA 4.250 4.250 4.171 0.079 RESID 4 (E): H 8.320 8.320 7.807 0.513 RESID 5 (L): HA 4.270 4.270 4.106 0.164 RESID 5 (L): H 8.290 8.290 7.710 0.580 RESID 6 (L): HA 4.360 4.360 4.308 0.052 RESID 6 (L): H 8.060 8.060 7.733 0.327 RESID 7 (E): HA 4.320 4.320 4.253 0.067 RESID 7 (E): H 8.250 8.250 8.274 -0.024 RESID 8 (L): HA 4.180 4.180 4.136 0.044 RESID 8 (L): H 8.290 8.290 7.910 0.380 RESID 9 (D): HA 4.500 4.500 4.406 0.094 RESID 9 (D): H 8.480 8.480 8.293 0.188 RESID 10 (K): HA 4.080 4.080 4.010 0.070 RESID 10 (K): H 8.080 8.080 7.657 0.423 RESID 11 (W): HA 4.530 4.530 4.509 0.021 RESID 11 (W): H 7.940 7.940 7.939 0.001 RESID 12 (A): HA 4.080 4.080 4.226 -0.146 RESID 12 (A): CB 18.600 18.600 17.997 0.603 RESID 12 (A): H 8.110 8.110 8.685 -0.575 RESID 13 (S): HA 4.310 4.310 4.117 0.193 RESID 13 (S): H 8.100 8.100 7.538 0.562 RESID 14 (L): HA 4.150 4.150 4.195 -0.045 RESID 14 (L): H 7.830 7.830 7.433 0.397 RESID 15 (W): HA 4.590 4.590 4.685 -0.095 RESID 15 (W): H 7.940 7.940 8.269 -0.329 RESID 16 (N): HA 4.580 4.580 3.789 0.791 RESID 16 (N): H 8.020 8.020 7.214 0.806 RESID 17 (W): HA 4.370 4.370 4.243 0.127 RESID 18 (F): HA 4.220 4.220 3.456 0.764 RESID 18 (F): H 7.980 7.980 7.805 0.175 RESID 19 (N): HA 4.550 4.550 4.690 -0.140 RESID 19 (N): H 7.640 7.640 7.796 -0.156 RESID 20 (I): HA 3.670 3.670 3.952 -0.282 RESID 20 (I): H 8.120 8.120 7.483 0.637 RESID 21 (T): HA 3.850 3.850 4.000 -0.150 RESID 21 (T): H 8.030 8.030 8.640 -0.610 RESID 22 (N): HA 4.570 4.570 4.923 -0.353 RESID 22 (N): H 7.900 7.900 7.901 -0.001 RESID 23 (W): HA 4.580 4.580 4.522 0.058 RESID 23 (W): H 7.990 7.990 8.333 -0.343 RESID 24 (L): HA 4.030 4.030 4.056 -0.026 RESID 24 (L): H 8.230 8.230 7.821 0.409 RESID 25 (W): HA 4.260 4.260 4.344 -0.084 RESID 25 (W): H 7.930 7.930 8.040 -0.110 RESID 26 (Y): HA 4.000 4.000 3.632 0.368 RESID 26 (Y): H 7.740 7.740 7.870 -0.130 RESID 27 (I): HA 3.770 3.770 3.475 0.295 RESID 27 (I): H 7.830 7.830 8.007 -0.176 N HA C CA CB H RESID 3 (Q): ----- 0.184 ----- ----- ----- -0.017 RESID 4 (E): ----- 0.079 ----- ----- ----- 0.513 RESID 5 (L): ----- 0.164 ----- ----- ----- 0.580 RESID 6 (L): ----- 0.052 ----- ----- ----- 0.327 RESID 7 (E): ----- 0.067 ----- ----- ----- -0.024 RESID 8 (L): ----- 0.044 ----- ----- ----- 0.380 RESID 9 (D): ----- 0.094 ----- ----- ----- 0.188 RESID 10 (K): ----- 0.070 ----- ----- ----- 0.423 RESID 11 (W): ----- 0.021 ----- ----- ----- 0.001 RESID 12 (A): ----- -0.146 ----- ----- 0.603 -0.575 RESID 13 (S): ----- 0.193 ----- ----- ----- 0.562 RESID 14 (L): ----- -0.045 ----- ----- ----- 0.397 RESID 15 (W): ----- -0.095 ----- ----- ----- -0.329 RESID 16 (N): ----- 0.791 ----- ----- ----- 0.806 RESID 17 (W): ----- 0.127 ----- ----- ----- ----- RESID 18 (F): ----- 0.764 ----- ----- ----- 0.175 RESID 19 (N): ----- -0.140 ----- ----- ----- -0.156 RESID 20 (I): ----- -0.282 ----- ----- ----- 0.637 RESID 21 (T): ----- -0.150 ----- ----- ----- -0.610 RESID 22 (N): ----- -0.353 ----- ----- ----- -0.001 RESID 23 (W): ----- 0.058 ----- ----- ----- -0.343 RESID 24 (L): ----- -0.026 ----- ----- ----- 0.409 RESID 25 (W): ----- -0.084 ----- ----- ----- -0.110 RESID 26 (Y): ----- 0.368 ----- ----- ----- -0.130 RESID 27 (I): ----- 0.295 ----- ----- ----- -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 26 Average Difference: -0.085 +/- 0.261 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: 0.603 ppm Count: 1 Average Difference: -0.603 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 24 Average Difference: -0.122 +/- 0.387 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.094 0.166 RESID 3 (Q): HA 4.250 4.250 4.015 0.235 RESID 3 (Q): H 8.410 8.410 8.573 -0.163 RESID 4 (E): HA 4.250 4.250 4.180 0.070 RESID 4 (E): H 8.320 8.320 7.710 0.610 RESID 5 (L): HA 4.270 4.270 4.129 0.141 RESID 5 (L): H 8.290 8.290 7.528 0.762 RESID 6 (L): HA 4.360 4.360 4.252 0.108 RESID 6 (L): H 8.060 8.060 7.247 0.813 RESID 7 (E): HA 4.320 4.320 4.204 0.116 RESID 7 (E): H 8.250 8.250 8.453 -0.203 RESID 8 (L): HA 4.180 4.180 4.194 -0.014 RESID 8 (L): H 8.290 8.290 7.873 0.417 RESID 9 (D): HA 4.500 4.500 4.404 0.096 RESID 9 (D): H 8.480 8.480 8.120 0.360 RESID 10 (K): HA 4.080 4.080 4.049 0.031 RESID 10 (K): H 8.080 8.080 7.735 0.345 RESID 11 (W): HA 4.530 4.530 4.514 0.016 RESID 11 (W): H 7.940 7.940 7.946 -0.006 RESID 12 (A): HA 4.080 4.080 4.255 -0.175 RESID 12 (A): CB 18.600 18.600 18.158 0.442 RESID 12 (A): H 8.110 8.110 8.583 -0.473 RESID 13 (S): HA 4.310 4.310 4.097 0.213 RESID 13 (S): H 8.100 8.100 7.636 0.464 RESID 14 (L): HA 4.150 4.150 4.238 -0.088 RESID 14 (L): H 7.830 7.830 7.301 0.529 RESID 15 (W): HA 4.590 4.590 4.660 -0.070 RESID 15 (W): H 7.940 7.940 8.217 -0.277 RESID 16 (N): HA 4.580 4.580 3.789 0.791 RESID 16 (N): H 8.020 8.020 7.240 0.780 RESID 17 (W): HA 4.370 4.370 4.258 0.112 RESID 18 (F): HA 4.220 4.220 3.391 0.829 RESID 18 (F): H 7.980 7.980 7.844 0.136 RESID 19 (N): HA 4.550 4.550 4.681 -0.131 RESID 19 (N): H 7.640 7.640 7.787 -0.147 RESID 20 (I): HA 3.670 3.670 3.936 -0.266 RESID 20 (I): H 8.120 8.120 7.383 0.737 RESID 21 (T): HA 3.850 3.850 3.997 -0.147 RESID 21 (T): H 8.030 8.030 8.648 -0.618 RESID 22 (N): HA 4.570 4.570 4.872 -0.302 RESID 22 (N): H 7.900 7.900 7.852 0.048 RESID 23 (W): HA 4.580 4.580 4.472 0.108 RESID 23 (W): H 7.990 7.990 8.209 -0.219 RESID 24 (L): HA 4.030 4.030 4.053 -0.023 RESID 24 (L): H 8.230 8.230 7.805 0.425 RESID 25 (W): HA 4.260 4.260 4.332 -0.072 RESID 25 (W): H 7.930 7.930 8.042 -0.112 RESID 26 (Y): HA 4.000 4.000 3.621 0.379 RESID 26 (Y): H 7.740 7.740 8.058 -0.318 RESID 27 (I): HA 3.770 3.770 3.515 0.255 RESID 27 (I): H 7.830 7.830 7.939 -0.109 N HA C CA CB H RESID 3 (Q): ----- 0.235 ----- ----- ----- -0.163 RESID 4 (E): ----- 0.070 ----- ----- ----- 0.610 RESID 5 (L): ----- 0.141 ----- ----- ----- 0.762 RESID 6 (L): ----- 0.108 ----- ----- ----- 0.813 RESID 7 (E): ----- 0.116 ----- ----- ----- -0.203 RESID 8 (L): ----- -0.014 ----- ----- ----- 0.417 RESID 9 (D): ----- 0.096 ----- ----- ----- 0.360 RESID 10 (K): ----- 0.031 ----- ----- ----- 0.345 RESID 11 (W): ----- 0.016 ----- ----- ----- -0.006 RESID 12 (A): ----- -0.175 ----- ----- 0.442 -0.473 RESID 13 (S): ----- 0.213 ----- ----- ----- 0.464 RESID 14 (L): ----- -0.088 ----- ----- ----- 0.529 RESID 15 (W): ----- -0.070 ----- ----- ----- -0.277 RESID 16 (N): ----- 0.791 ----- ----- ----- 0.780 RESID 17 (W): ----- 0.112 ----- ----- ----- ----- RESID 18 (F): ----- 0.829 ----- ----- ----- 0.136 RESID 19 (N): ----- -0.131 ----- ----- ----- -0.147 RESID 20 (I): ----- -0.266 ----- ----- ----- 0.737 RESID 21 (T): ----- -0.147 ----- ----- ----- -0.618 RESID 22 (N): ----- -0.302 ----- ----- ----- 0.048 RESID 23 (W): ----- 0.108 ----- ----- ----- -0.219 RESID 24 (L): ----- -0.023 ----- ----- ----- 0.425 RESID 25 (W): ----- -0.072 ----- ----- ----- -0.112 RESID 26 (Y): ----- 0.379 ----- ----- ----- -0.318 RESID 27 (I): ----- 0.255 ----- ----- ----- -0.109 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 26 Average Difference: -0.091 +/- 0.266 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: 0.442 ppm Count: 1 Average Difference: -0.442 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 24 Average Difference: -0.158 +/- 0.429 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.050 0.210 RESID 3 (Q): HA 4.250 4.250 4.033 0.217 RESID 3 (Q): H 8.410 8.410 8.426 -0.016 RESID 4 (E): HA 4.250 4.250 4.174 0.076 RESID 4 (E): H 8.320 8.320 7.767 0.553 RESID 5 (L): HA 4.270 4.270 4.086 0.184 RESID 5 (L): H 8.290 8.290 7.488 0.802 RESID 6 (L): HA 4.360 4.360 4.199 0.162 RESID 6 (L): H 8.060 8.060 7.797 0.263 RESID 7 (E): HA 4.320 4.320 4.212 0.108 RESID 7 (E): H 8.250 8.250 8.152 0.098 RESID 8 (L): HA 4.180 4.180 4.122 0.058 RESID 8 (L): H 8.290 8.290 7.853 0.437 RESID 9 (D): HA 4.500 4.500 4.427 0.073 RESID 9 (D): H 8.480 8.480 8.254 0.226 RESID 10 (K): HA 4.080 4.080 4.013 0.067 RESID 10 (K): H 8.080 8.080 7.688 0.392 RESID 11 (W): HA 4.530 4.530 4.502 0.028 RESID 11 (W): H 7.940 7.940 8.117 -0.177 RESID 12 (A): HA 4.080 4.080 4.259 -0.179 RESID 12 (A): CB 18.600 18.600 18.066 0.534 RESID 12 (A): H 8.110 8.110 8.687 -0.577 RESID 13 (S): HA 4.310 4.310 4.145 0.165 RESID 13 (S): H 8.100 8.100 7.587 0.513 RESID 14 (L): HA 4.150 4.150 4.228 -0.078 RESID 14 (L): H 7.830 7.830 7.366 0.464 RESID 15 (W): HA 4.590 4.590 4.663 -0.073 RESID 15 (W): H 7.940 7.940 8.229 -0.289 RESID 16 (N): HA 4.580 4.580 3.779 0.801 RESID 16 (N): H 8.020 8.020 7.192 0.828 RESID 17 (W): HA 4.370 4.370 4.277 0.093 RESID 18 (F): HA 4.220 4.220 3.470 0.750 RESID 18 (F): H 7.980 7.980 7.731 0.249 RESID 19 (N): HA 4.550 4.550 4.694 -0.144 RESID 19 (N): H 7.640 7.640 7.843 -0.203 RESID 20 (I): HA 3.670 3.670 3.959 -0.289 RESID 20 (I): H 8.120 8.120 7.419 0.701 RESID 21 (T): HA 3.850 3.850 4.079 -0.229 RESID 21 (T): H 8.030 8.030 8.702 -0.672 RESID 22 (N): HA 4.570 4.570 4.899 -0.329 RESID 22 (N): H 7.900 7.900 7.819 0.081 RESID 23 (W): HA 4.580 4.580 4.525 0.055 RESID 23 (W): H 7.990 7.990 8.353 -0.363 RESID 24 (L): HA 4.030 4.030 4.053 -0.023 RESID 24 (L): H 8.230 8.230 7.814 0.416 RESID 25 (W): HA 4.260 4.260 4.350 -0.090 RESID 25 (W): H 7.930 7.930 7.996 -0.066 RESID 26 (Y): HA 4.000 4.000 3.613 0.387 RESID 26 (Y): H 7.740 7.740 7.997 -0.257 RESID 27 (I): HA 3.770 3.770 3.514 0.256 RESID 27 (I): H 7.830 7.830 8.027 -0.197 N HA C CA CB H RESID 3 (Q): ----- 0.217 ----- ----- ----- -0.016 RESID 4 (E): ----- 0.076 ----- ----- ----- 0.553 RESID 5 (L): ----- 0.184 ----- ----- ----- 0.802 RESID 6 (L): ----- 0.162 ----- ----- ----- 0.263 RESID 7 (E): ----- 0.108 ----- ----- ----- 0.098 RESID 8 (L): ----- 0.058 ----- ----- ----- 0.437 RESID 9 (D): ----- 0.073 ----- ----- ----- 0.226 RESID 10 (K): ----- 0.067 ----- ----- ----- 0.392 RESID 11 (W): ----- 0.028 ----- ----- ----- -0.177 RESID 12 (A): ----- -0.179 ----- ----- 0.534 -0.577 RESID 13 (S): ----- 0.165 ----- ----- ----- 0.513 RESID 14 (L): ----- -0.078 ----- ----- ----- 0.464 RESID 15 (W): ----- -0.073 ----- ----- ----- -0.289 RESID 16 (N): ----- 0.801 ----- ----- ----- 0.828 RESID 17 (W): ----- 0.093 ----- ----- ----- ----- RESID 18 (F): ----- 0.750 ----- ----- ----- 0.249 RESID 19 (N): ----- -0.144 ----- ----- ----- -0.203 RESID 20 (I): ----- -0.289 ----- ----- ----- 0.701 RESID 21 (T): ----- -0.229 ----- ----- ----- -0.672 RESID 22 (N): ----- -0.329 ----- ----- ----- 0.081 RESID 23 (W): ----- 0.055 ----- ----- ----- -0.363 RESID 24 (L): ----- -0.023 ----- ----- ----- 0.416 RESID 25 (W): ----- -0.090 ----- ----- ----- -0.066 RESID 26 (Y): ----- 0.387 ----- ----- ----- -0.257 RESID 27 (I): ----- 0.256 ----- ----- ----- -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 26 Average Difference: -0.087 +/- 0.266 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: 0.534 ppm Count: 1 Average Difference: -0.534 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 24 Average Difference: -0.134 +/- 0.421 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.199 0.061 RESID 3 (Q): HA 4.250 4.250 4.091 0.159 RESID 3 (Q): H 8.410 8.410 8.648 -0.238 RESID 4 (E): HA 4.250 4.250 4.227 0.023 RESID 4 (E): H 8.320 8.320 8.631 -0.311 RESID 5 (L): HA 4.270 4.270 4.104 0.166 RESID 5 (L): H 8.290 8.290 7.428 0.862 RESID 6 (L): HA 4.360 4.360 4.204 0.156 RESID 6 (L): H 8.060 8.060 7.483 0.577 RESID 7 (E): HA 4.320 4.320 4.243 0.077 RESID 7 (E): H 8.250 8.250 7.966 0.284 RESID 8 (L): HA 4.180 4.180 4.163 0.017 RESID 8 (L): H 8.290 8.290 7.840 0.450 RESID 9 (D): HA 4.500 4.500 4.410 0.090 RESID 9 (D): H 8.480 8.480 8.294 0.186 RESID 10 (K): HA 4.080 4.080 4.033 0.047 RESID 10 (K): H 8.080 8.080 7.671 0.409 RESID 11 (W): HA 4.530 4.530 4.491 0.039 RESID 11 (W): H 7.940 7.940 7.900 0.040 RESID 12 (A): HA 4.080 4.080 4.222 -0.142 RESID 12 (A): CB 18.600 18.600 18.011 0.589 RESID 12 (A): H 8.110 8.110 8.679 -0.569 RESID 13 (S): HA 4.310 4.310 4.113 0.197 RESID 13 (S): H 8.100 8.100 7.612 0.488 RESID 14 (L): HA 4.150 4.150 4.211 -0.061 RESID 14 (L): H 7.830 7.830 7.391 0.439 RESID 15 (W): HA 4.590 4.590 4.678 -0.088 RESID 15 (W): H 7.940 7.940 8.294 -0.354 RESID 16 (N): HA 4.580 4.580 3.801 0.779 RESID 16 (N): H 8.020 8.020 7.236 0.784 RESID 17 (W): HA 4.370 4.370 4.255 0.115 RESID 18 (F): HA 4.220 4.220 3.416 0.804 RESID 18 (F): H 7.980 7.980 7.766 0.214 RESID 19 (N): HA 4.550 4.550 4.675 -0.125 RESID 19 (N): H 7.640 7.640 7.789 -0.149 RESID 20 (I): HA 3.670 3.670 3.966 -0.296 RESID 20 (I): H 8.120 8.120 7.551 0.569 RESID 21 (T): HA 3.850 3.850 4.025 -0.175 RESID 21 (T): H 8.030 8.030 8.742 -0.712 RESID 22 (N): HA 4.570 4.570 4.935 -0.365 RESID 22 (N): H 7.900 7.900 7.876 0.024 RESID 23 (W): HA 4.580 4.580 4.520 0.060 RESID 23 (W): H 7.990 7.990 8.345 -0.355 RESID 24 (L): HA 4.030 4.030 4.049 -0.019 RESID 24 (L): H 8.230 8.230 7.801 0.429 RESID 25 (W): HA 4.260 4.260 4.346 -0.086 RESID 25 (W): H 7.930 7.930 7.999 -0.069 RESID 26 (Y): HA 4.000 4.000 3.601 0.399 RESID 26 (Y): H 7.740 7.740 7.954 -0.214 RESID 27 (I): HA 3.770 3.770 3.478 0.292 RESID 27 (I): H 7.830 7.830 7.987 -0.157 N HA C CA CB H RESID 3 (Q): ----- 0.159 ----- ----- ----- -0.238 RESID 4 (E): ----- 0.023 ----- ----- ----- -0.311 RESID 5 (L): ----- 0.166 ----- ----- ----- 0.862 RESID 6 (L): ----- 0.156 ----- ----- ----- 0.577 RESID 7 (E): ----- 0.077 ----- ----- ----- 0.284 RESID 8 (L): ----- 0.017 ----- ----- ----- 0.450 RESID 9 (D): ----- 0.090 ----- ----- ----- 0.186 RESID 10 (K): ----- 0.047 ----- ----- ----- 0.409 RESID 11 (W): ----- 0.039 ----- ----- ----- 0.040 RESID 12 (A): ----- -0.142 ----- ----- 0.589 -0.569 RESID 13 (S): ----- 0.197 ----- ----- ----- 0.488 RESID 14 (L): ----- -0.061 ----- ----- ----- 0.439 RESID 15 (W): ----- -0.088 ----- ----- ----- -0.354 RESID 16 (N): ----- 0.779 ----- ----- ----- 0.784 RESID 17 (W): ----- 0.115 ----- ----- ----- ----- RESID 18 (F): ----- 0.804 ----- ----- ----- 0.214 RESID 19 (N): ----- -0.125 ----- ----- ----- -0.149 RESID 20 (I): ----- -0.296 ----- ----- ----- 0.569 RESID 21 (T): ----- -0.175 ----- ----- ----- -0.712 RESID 22 (N): ----- -0.365 ----- ----- ----- 0.024 RESID 23 (W): ----- 0.060 ----- ----- ----- -0.355 RESID 24 (L): ----- -0.019 ----- ----- ----- 0.429 RESID 25 (W): ----- -0.086 ----- ----- ----- -0.069 RESID 26 (Y): ----- 0.399 ----- ----- ----- -0.214 RESID 27 (I): ----- 0.292 ----- ----- ----- -0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 26 Average Difference: -0.082 +/- 0.267 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: 0.589 ppm Count: 1 Average Difference: -0.589 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 24 Average Difference: -0.109 +/- 0.428 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.129 0.131 RESID 3 (Q): HA 4.250 4.250 4.030 0.220 RESID 3 (Q): H 8.410 8.410 8.449 -0.039 RESID 4 (E): HA 4.250 4.250 4.149 0.101 RESID 4 (E): H 8.320 8.320 7.843 0.477 RESID 5 (L): HA 4.270 4.270 4.107 0.163 RESID 5 (L): H 8.290 8.290 7.580 0.710 RESID 6 (L): HA 4.360 4.360 4.236 0.124 RESID 6 (L): H 8.060 8.060 7.053 1.007 RESID 7 (E): HA 4.320 4.320 4.221 0.099 RESID 7 (E): H 8.250 8.250 8.058 0.192 RESID 8 (L): HA 4.180 4.180 4.201 -0.021 RESID 8 (L): H 8.290 8.290 7.904 0.386 RESID 9 (D): HA 4.500 4.500 4.408 0.092 RESID 9 (D): H 8.480 8.480 8.145 0.335 RESID 10 (K): HA 4.080 4.080 4.035 0.045 RESID 10 (K): H 8.080 8.080 7.701 0.379 RESID 11 (W): HA 4.530 4.530 4.493 0.037 RESID 11 (W): H 7.940 7.940 7.906 0.034 RESID 12 (A): HA 4.080 4.080 4.215 -0.135 RESID 12 (A): CB 18.600 18.600 18.047 0.553 RESID 12 (A): H 8.110 8.110 8.627 -0.517 RESID 13 (S): HA 4.310 4.310 4.124 0.186 RESID 13 (S): H 8.100 8.100 7.617 0.483 RESID 14 (L): HA 4.150 4.150 4.233 -0.083 RESID 14 (L): H 7.830 7.830 7.331 0.499 RESID 15 (W): HA 4.590 4.590 4.667 -0.077 RESID 15 (W): H 7.940 7.940 8.312 -0.372 RESID 16 (N): HA 4.580 4.580 3.818 0.762 RESID 16 (N): H 8.020 8.020 7.356 0.664 RESID 17 (W): HA 4.370 4.370 4.249 0.121 RESID 18 (F): HA 4.220 4.220 3.456 0.764 RESID 18 (F): H 7.980 7.980 7.790 0.190 RESID 19 (N): HA 4.550 4.550 4.685 -0.135 RESID 19 (N): H 7.640 7.640 7.815 -0.175 RESID 20 (I): HA 3.670 3.670 3.975 -0.305 RESID 20 (I): H 8.120 8.120 7.443 0.677 RESID 21 (T): HA 3.850 3.850 4.001 -0.151 RESID 21 (T): H 8.030 8.030 8.691 -0.661 RESID 22 (N): HA 4.570 4.570 4.926 -0.356 RESID 22 (N): H 7.900 7.900 7.876 0.024 RESID 23 (W): HA 4.580 4.580 4.526 0.054 RESID 23 (W): H 7.990 7.990 8.344 -0.354 RESID 24 (L): HA 4.030 4.030 4.064 -0.034 RESID 24 (L): H 8.230 8.230 7.808 0.422 RESID 25 (W): HA 4.260 4.260 4.349 -0.089 RESID 25 (W): H 7.930 7.930 8.015 -0.085 RESID 26 (Y): HA 4.000 4.000 3.650 0.350 RESID 26 (Y): H 7.740 7.740 7.887 -0.147 RESID 27 (I): HA 3.770 3.770 3.475 0.295 RESID 27 (I): H 7.830 7.830 7.975 -0.145 N HA C CA CB H RESID 3 (Q): ----- 0.220 ----- ----- ----- -0.039 RESID 4 (E): ----- 0.101 ----- ----- ----- 0.477 RESID 5 (L): ----- 0.163 ----- ----- ----- 0.710 RESID 6 (L): ----- 0.124 ----- ----- ----- 1.007 RESID 7 (E): ----- 0.099 ----- ----- ----- 0.192 RESID 8 (L): ----- -0.021 ----- ----- ----- 0.386 RESID 9 (D): ----- 0.092 ----- ----- ----- 0.335 RESID 10 (K): ----- 0.045 ----- ----- ----- 0.379 RESID 11 (W): ----- 0.037 ----- ----- ----- 0.034 RESID 12 (A): ----- -0.135 ----- ----- 0.553 -0.517 RESID 13 (S): ----- 0.186 ----- ----- ----- 0.483 RESID 14 (L): ----- -0.083 ----- ----- ----- 0.499 RESID 15 (W): ----- -0.077 ----- ----- ----- -0.372 RESID 16 (N): ----- 0.762 ----- ----- ----- 0.664 RESID 17 (W): ----- 0.121 ----- ----- ----- ----- RESID 18 (F): ----- 0.764 ----- ----- ----- 0.190 RESID 19 (N): ----- -0.135 ----- ----- ----- -0.175 RESID 20 (I): ----- -0.305 ----- ----- ----- 0.677 RESID 21 (T): ----- -0.151 ----- ----- ----- -0.661 RESID 22 (N): ----- -0.356 ----- ----- ----- 0.024 RESID 23 (W): ----- 0.054 ----- ----- ----- -0.354 RESID 24 (L): ----- -0.034 ----- ----- ----- 0.422 RESID 25 (W): ----- -0.089 ----- ----- ----- -0.085 RESID 26 (Y): ----- 0.350 ----- ----- ----- -0.147 RESID 27 (I): ----- 0.295 ----- ----- ----- -0.145 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 26 Average Difference: -0.083 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.553 ppm Count: 1 Average Difference: -0.553 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 24 Average Difference: -0.166 +/- 0.426 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.066 0.194 RESID 3 (Q): HA 4.250 4.250 4.045 0.205 RESID 3 (Q): H 8.410 8.410 8.616 -0.206 RESID 4 (E): HA 4.250 4.250 4.157 0.093 RESID 4 (E): H 8.320 8.320 7.743 0.577 RESID 5 (L): HA 4.270 4.270 4.148 0.122 RESID 5 (L): H 8.290 8.290 7.632 0.658 RESID 6 (L): HA 4.360 4.360 4.216 0.144 RESID 6 (L): H 8.060 8.060 7.531 0.529 RESID 7 (E): HA 4.320 4.320 4.175 0.145 RESID 7 (E): H 8.250 8.250 8.441 -0.191 RESID 8 (L): HA 4.180 4.180 4.180 0.000 RESID 8 (L): H 8.290 8.290 7.936 0.354 RESID 9 (D): HA 4.500 4.500 4.424 0.076 RESID 9 (D): H 8.480 8.480 8.081 0.399 RESID 10 (K): HA 4.080 4.080 4.026 0.054 RESID 10 (K): H 8.080 8.080 7.747 0.333 RESID 11 (W): HA 4.530 4.530 4.508 0.022 RESID 11 (W): H 7.940 7.940 7.964 -0.024 RESID 12 (A): HA 4.080 4.080 4.300 -0.220 RESID 12 (A): CB 18.600 18.600 18.019 0.581 RESID 12 (A): H 8.110 8.110 8.623 -0.513 RESID 13 (S): HA 4.310 4.310 4.163 0.147 RESID 13 (S): H 8.100 8.100 7.573 0.527 RESID 14 (L): HA 4.150 4.150 4.195 -0.045 RESID 14 (L): H 7.830 7.830 7.441 0.389 RESID 15 (W): HA 4.590 4.590 4.692 -0.102 RESID 15 (W): H 7.940 7.940 8.312 -0.372 RESID 16 (N): HA 4.580 4.580 3.840 0.740 RESID 16 (N): H 8.020 8.020 6.960 1.060 RESID 17 (W): HA 4.370 4.370 4.238 0.132 RESID 18 (F): HA 4.220 4.220 3.466 0.754 RESID 18 (F): H 7.980 7.980 7.809 0.171 RESID 19 (N): HA 4.550 4.550 4.688 -0.138 RESID 19 (N): H 7.640 7.640 7.758 -0.118 RESID 20 (I): HA 3.670 3.670 3.945 -0.275 RESID 20 (I): H 8.120 8.120 7.485 0.635 RESID 21 (T): HA 3.850 3.850 4.011 -0.161 RESID 21 (T): H 8.030 8.030 8.677 -0.647 RESID 22 (N): HA 4.570 4.570 4.935 -0.365 RESID 22 (N): H 7.900 7.900 7.875 0.025 RESID 23 (W): HA 4.580 4.580 4.538 0.042 RESID 23 (W): H 7.990 7.990 8.352 -0.362 RESID 24 (L): HA 4.030 4.030 4.049 -0.019 RESID 24 (L): H 8.230 8.230 7.807 0.423 RESID 25 (W): HA 4.260 4.260 4.343 -0.083 RESID 25 (W): H 7.930 7.930 8.031 -0.101 RESID 26 (Y): HA 4.000 4.000 3.609 0.391 RESID 26 (Y): H 7.740 7.740 7.945 -0.205 RESID 27 (I): HA 3.770 3.770 3.490 0.280 RESID 27 (I): H 7.830 7.830 7.995 -0.165 N HA C CA CB H RESID 3 (Q): ----- 0.205 ----- ----- ----- -0.206 RESID 4 (E): ----- 0.093 ----- ----- ----- 0.577 RESID 5 (L): ----- 0.122 ----- ----- ----- 0.658 RESID 6 (L): ----- 0.144 ----- ----- ----- 0.529 RESID 7 (E): ----- 0.145 ----- ----- ----- -0.191 RESID 8 (L): ----- 0.000 ----- ----- ----- 0.354 RESID 9 (D): ----- 0.076 ----- ----- ----- 0.399 RESID 10 (K): ----- 0.054 ----- ----- ----- 0.333 RESID 11 (W): ----- 0.022 ----- ----- ----- -0.024 RESID 12 (A): ----- -0.220 ----- ----- 0.581 -0.513 RESID 13 (S): ----- 0.147 ----- ----- ----- 0.527 RESID 14 (L): ----- -0.045 ----- ----- ----- 0.389 RESID 15 (W): ----- -0.102 ----- ----- ----- -0.372 RESID 16 (N): ----- 0.740 ----- ----- ----- 1.060 RESID 17 (W): ----- 0.132 ----- ----- ----- ----- RESID 18 (F): ----- 0.754 ----- ----- ----- 0.171 RESID 19 (N): ----- -0.138 ----- ----- ----- -0.118 RESID 20 (I): ----- -0.275 ----- ----- ----- 0.635 RESID 21 (T): ----- -0.161 ----- ----- ----- -0.647 RESID 22 (N): ----- -0.365 ----- ----- ----- 0.025 RESID 23 (W): ----- 0.042 ----- ----- ----- -0.362 RESID 24 (L): ----- -0.019 ----- ----- ----- 0.423 RESID 25 (W): ----- -0.083 ----- ----- ----- -0.101 RESID 26 (Y): ----- 0.391 ----- ----- ----- -0.205 RESID 27 (I): ----- 0.280 ----- ----- ----- -0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 26 Average Difference: -0.082 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.581 ppm Count: 1 Average Difference: -0.581 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 24 Average Difference: -0.132 +/- 0.433 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.106 0.154 RESID 3 (Q): HA 4.250 4.250 4.064 0.186 RESID 3 (Q): H 8.410 8.410 8.586 -0.176 RESID 4 (E): HA 4.250 4.250 4.172 0.078 RESID 4 (E): H 8.320 8.320 7.869 0.451 RESID 5 (L): HA 4.270 4.270 4.179 0.091 RESID 5 (L): H 8.290 8.290 7.492 0.798 RESID 6 (L): HA 4.360 4.360 4.413 -0.053 RESID 6 (L): H 8.060 8.060 7.312 0.748 RESID 7 (E): HA 4.320 4.320 4.187 0.133 RESID 7 (E): H 8.250 8.250 7.771 0.479 RESID 8 (L): HA 4.180 4.180 4.132 0.048 RESID 8 (L): H 8.290 8.290 8.027 0.263 RESID 9 (D): HA 4.500 4.500 4.403 0.097 RESID 9 (D): H 8.480 8.480 8.102 0.378 RESID 10 (K): HA 4.080 4.080 4.007 0.073 RESID 10 (K): H 8.080 8.080 7.634 0.446 RESID 11 (W): HA 4.530 4.530 4.491 0.039 RESID 11 (W): H 7.940 7.940 8.099 -0.159 RESID 12 (A): HA 4.080 4.080 4.240 -0.160 RESID 12 (A): CB 18.600 18.600 18.034 0.566 RESID 12 (A): H 8.110 8.110 8.587 -0.477 RESID 13 (S): HA 4.310 4.310 4.119 0.191 RESID 13 (S): H 8.100 8.100 7.550 0.550 RESID 14 (L): HA 4.150 4.150 4.214 -0.064 RESID 14 (L): H 7.830 7.830 7.396 0.434 RESID 15 (W): HA 4.590 4.590 4.681 -0.091 RESID 15 (W): H 7.940 7.940 8.225 -0.285 RESID 16 (N): HA 4.580 4.580 3.779 0.801 RESID 16 (N): H 8.020 8.020 7.209 0.811 RESID 17 (W): HA 4.370 4.370 4.257 0.113 RESID 18 (F): HA 4.220 4.220 3.484 0.736 RESID 18 (F): H 7.980 7.980 7.822 0.158 RESID 19 (N): HA 4.550 4.550 4.691 -0.141 RESID 19 (N): H 7.640 7.640 7.879 -0.239 RESID 20 (I): HA 3.670 3.670 3.995 -0.325 RESID 20 (I): H 8.120 8.120 7.482 0.638 RESID 21 (T): HA 3.850 3.850 4.064 -0.214 RESID 21 (T): H 8.030 8.030 8.710 -0.680 RESID 22 (N): HA 4.570 4.570 4.942 -0.372 RESID 22 (N): H 7.900 7.900 7.860 0.040 RESID 23 (W): HA 4.580 4.580 4.515 0.065 RESID 23 (W): H 7.990 7.990 8.325 -0.335 RESID 24 (L): HA 4.030 4.030 4.056 -0.026 RESID 24 (L): H 8.230 8.230 7.811 0.419 RESID 25 (W): HA 4.260 4.260 4.348 -0.088 RESID 25 (W): H 7.930 7.930 8.079 -0.149 RESID 26 (Y): HA 4.000 4.000 3.641 0.359 RESID 26 (Y): H 7.740 7.740 7.872 -0.132 RESID 27 (I): HA 3.770 3.770 3.504 0.266 RESID 27 (I): H 7.830 7.830 8.001 -0.171 N HA C CA CB H RESID 3 (Q): ----- 0.186 ----- ----- ----- -0.176 RESID 4 (E): ----- 0.078 ----- ----- ----- 0.451 RESID 5 (L): ----- 0.091 ----- ----- ----- 0.798 RESID 6 (L): ----- -0.053 ----- ----- ----- 0.748 RESID 7 (E): ----- 0.133 ----- ----- ----- 0.479 RESID 8 (L): ----- 0.048 ----- ----- ----- 0.263 RESID 9 (D): ----- 0.097 ----- ----- ----- 0.378 RESID 10 (K): ----- 0.073 ----- ----- ----- 0.446 RESID 11 (W): ----- 0.039 ----- ----- ----- -0.159 RESID 12 (A): ----- -0.160 ----- ----- 0.566 -0.477 RESID 13 (S): ----- 0.191 ----- ----- ----- 0.550 RESID 14 (L): ----- -0.064 ----- ----- ----- 0.434 RESID 15 (W): ----- -0.091 ----- ----- ----- -0.285 RESID 16 (N): ----- 0.801 ----- ----- ----- 0.811 RESID 17 (W): ----- 0.113 ----- ----- ----- ----- RESID 18 (F): ----- 0.736 ----- ----- ----- 0.158 RESID 19 (N): ----- -0.141 ----- ----- ----- -0.239 RESID 20 (I): ----- -0.325 ----- ----- ----- 0.638 RESID 21 (T): ----- -0.214 ----- ----- ----- -0.680 RESID 22 (N): ----- -0.372 ----- ----- ----- 0.040 RESID 23 (W): ----- 0.065 ----- ----- ----- -0.335 RESID 24 (L): ----- -0.026 ----- ----- ----- 0.419 RESID 25 (W): ----- -0.088 ----- ----- ----- -0.149 RESID 26 (Y): ----- 0.359 ----- ----- ----- -0.132 RESID 27 (I): ----- 0.266 ----- ----- ----- -0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 26 Average Difference: -0.073 +/- 0.266 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: 0.566 ppm Count: 1 Average Difference: -0.566 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 24 Average Difference: -0.159 +/- 0.430 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.260 4.260 4.148 0.112 RESID 3 (Q): HA 4.250 4.250 4.083 0.167 RESID 3 (Q): H 8.410 8.410 8.482 -0.072 RESID 4 (E): HA 4.250 4.250 4.171 0.079 RESID 4 (E): H 8.320 8.320 8.041 0.279 RESID 5 (L): HA 4.270 4.270 4.120 0.150 RESID 5 (L): H 8.290 8.290 7.611 0.679 RESID 6 (L): HA 4.360 4.360 4.302 0.058 RESID 6 (L): H 8.060 8.060 7.370 0.690 RESID 7 (E): HA 4.320 4.320 4.209 0.111 RESID 7 (E): H 8.250 8.250 8.453 -0.203 RESID 8 (L): HA 4.180 4.180 4.101 0.079 RESID 8 (L): H 8.290 8.290 7.912 0.378 RESID 9 (D): HA 4.500 4.500 4.390 0.110 RESID 9 (D): H 8.480 8.480 8.191 0.289 RESID 10 (K): HA 4.080 4.080 3.990 0.090 RESID 10 (K): H 8.080 8.080 7.642 0.438 RESID 11 (W): HA 4.530 4.530 4.514 0.016 RESID 11 (W): H 7.940 7.940 8.095 -0.155 RESID 12 (A): HA 4.080 4.080 4.292 -0.212 RESID 12 (A): CB 18.600 18.600 18.015 0.586 RESID 12 (A): H 8.110 8.110 8.610 -0.500 RESID 13 (S): HA 4.310 4.310 4.150 0.160 RESID 13 (S): H 8.100 8.100 7.561 0.539 RESID 14 (L): HA 4.150 4.150 4.194 -0.044 RESID 14 (L): H 7.830 7.830 7.439 0.391 RESID 15 (W): HA 4.590 4.590 4.683 -0.093 RESID 15 (W): H 7.940 7.940 8.292 -0.352 RESID 16 (N): HA 4.580 4.580 3.863 0.717 RESID 16 (N): H 8.020 8.020 7.015 1.005 RESID 17 (W): HA 4.370 4.370 4.242 0.128 RESID 18 (F): HA 4.220 4.220 3.393 0.827 RESID 18 (F): H 7.980 7.980 7.867 0.113 RESID 19 (N): HA 4.550 4.550 4.684 -0.134 RESID 19 (N): H 7.640 7.640 7.746 -0.106 RESID 20 (I): HA 3.670 3.670 3.940 -0.270 RESID 20 (I): H 8.120 8.120 7.387 0.733 RESID 21 (T): HA 3.850 3.850 3.999 -0.149 RESID 21 (T): H 8.030 8.030 8.652 -0.622 RESID 22 (N): HA 4.570 4.570 4.877 -0.307 RESID 22 (N): H 7.900 7.900 7.847 0.053 RESID 23 (W): HA 4.580 4.580 4.463 0.117 RESID 23 (W): H 7.990 7.990 8.198 -0.208 RESID 24 (L): HA 4.030 4.030 4.063 -0.033 RESID 24 (L): H 8.230 8.230 7.811 0.419 RESID 25 (W): HA 4.260 4.260 4.381 -0.121 RESID 25 (W): H 7.930 7.930 7.984 -0.054 RESID 26 (Y): HA 4.000 4.000 3.613 0.387 RESID 26 (Y): H 7.740 7.740 8.041 -0.301 RESID 27 (I): HA 3.770 3.770 3.570 0.200 RESID 27 (I): H 7.830 7.830 7.991 -0.161 N HA C CA CB H RESID 3 (Q): ----- 0.167 ----- ----- ----- -0.072 RESID 4 (E): ----- 0.079 ----- ----- ----- 0.279 RESID 5 (L): ----- 0.150 ----- ----- ----- 0.679 RESID 6 (L): ----- 0.058 ----- ----- ----- 0.690 RESID 7 (E): ----- 0.111 ----- ----- ----- -0.203 RESID 8 (L): ----- 0.079 ----- ----- ----- 0.378 RESID 9 (D): ----- 0.110 ----- ----- ----- 0.289 RESID 10 (K): ----- 0.090 ----- ----- ----- 0.438 RESID 11 (W): ----- 0.016 ----- ----- ----- -0.155 RESID 12 (A): ----- -0.212 ----- ----- 0.586 -0.500 RESID 13 (S): ----- 0.160 ----- ----- ----- 0.539 RESID 14 (L): ----- -0.044 ----- ----- ----- 0.391 RESID 15 (W): ----- -0.093 ----- ----- ----- -0.352 RESID 16 (N): ----- 0.717 ----- ----- ----- 1.005 RESID 17 (W): ----- 0.128 ----- ----- ----- ----- RESID 18 (F): ----- 0.827 ----- ----- ----- 0.113 RESID 19 (N): ----- -0.134 ----- ----- ----- -0.106 RESID 20 (I): ----- -0.270 ----- ----- ----- 0.733 RESID 21 (T): ----- -0.149 ----- ----- ----- -0.622 RESID 22 (N): ----- -0.307 ----- ----- ----- 0.053 RESID 23 (W): ----- 0.117 ----- ----- ----- -0.208 RESID 24 (L): ----- -0.033 ----- ----- ----- 0.419 RESID 25 (W): ----- -0.121 ----- ----- ----- -0.054 RESID 26 (Y): ----- 0.387 ----- ----- ----- -0.301 RESID 27 (I): ----- 0.200 ----- ----- ----- -0.161 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 26 Average Difference: -0.083 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.586 ppm Count: 1 Average Difference: -0.586 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 24 Average Difference: -0.136 +/- 0.426 ppm