For BMRB entry 19262: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.610 -0.440 RESID 3 (Q): HA 4.040 4.040 4.037 0.003 RESID 3 (Q): H 8.340 8.340 9.023 -0.683 RESID 4 (E): HA 4.090 4.090 4.104 -0.014 RESID 4 (E): H 8.090 8.090 8.370 -0.280 RESID 5 (L): HA 4.220 4.220 4.152 0.068 RESID 5 (L): H 7.560 7.560 7.525 0.035 RESID 6 (L): HA 4.180 4.180 3.787 0.393 RESID 6 (L): H 7.910 7.910 8.232 -0.322 RESID 7 (E): HA 4.170 4.170 3.967 0.203 RESID 7 (E): H 7.920 7.920 7.888 0.032 RESID 8 (L): HA 4.300 4.300 4.204 0.096 RESID 8 (L): H 8.170 8.170 7.560 0.610 RESID 9 (D): HA 4.500 4.500 4.276 0.224 RESID 9 (D): H 8.480 8.480 8.466 0.014 RESID 10 (K): HA 4.090 4.090 4.131 -0.041 RESID 10 (K): H 8.170 8.170 7.683 0.487 RESID 11 (W): HA 4.480 4.480 4.540 -0.060 RESID 11 (W): H 8.330 8.330 7.776 0.554 RESID 12 (A): HA 3.980 3.980 4.090 -0.110 RESID 12 (A): CB 17.600 17.600 17.876 -0.276 RESID 12 (A): H 9.120 9.120 8.308 0.812 RESID 13 (S): HA 4.320 4.320 4.295 0.025 RESID 13 (S): H 8.150 8.150 7.709 0.441 RESID 14 (L): HA 4.290 4.290 4.181 0.109 RESID 14 (L): H 7.990 7.990 7.686 0.304 RESID 15 (W): HA 4.390 4.390 4.299 0.091 RESID 15 (W): H 8.620 8.620 7.645 0.975 RESID 16 (N): HA 4.420 4.420 4.527 -0.107 RESID 16 (N): H 8.460 8.460 7.794 0.666 RESID 17 (W): HA 4.360 4.360 4.306 0.054 RESID 17 (W): H 8.300 8.300 8.561 -0.261 RESID 18 (F): HA 3.840 3.840 3.688 0.152 RESID 18 (F): H 9.140 9.140 8.960 0.180 RESID 19 (N): HA 4.200 4.200 4.308 -0.108 RESID 19 (N): H 7.990 7.990 7.740 0.250 RESID 20 (I): HA 3.830 3.830 3.930 -0.100 RESID 20 (I): H 8.450 8.450 7.616 0.834 RESID 21 (T): HA 3.730 3.730 3.693 0.037 RESID 21 (T): H 7.980 7.980 7.722 0.258 RESID 22 (N): HA 4.440 4.440 4.307 0.133 RESID 22 (N): H 7.620 7.620 7.651 -0.031 RESID 23 (W): H 7.990 7.990 8.283 -0.293 RESID 24 (L): HA 3.870 3.870 3.381 0.489 RESID 24 (L): H 8.460 8.460 8.337 0.123 RESID 25 (W): HA 4.200 4.200 4.186 0.014 RESID 25 (W): H 8.110 8.110 7.788 0.322 RESID 26 (Y): HA 4.090 4.090 4.303 -0.213 RESID 26 (Y): H 7.840 7.840 7.709 0.131 RESID 27 (I): HA 3.730 3.730 3.476 0.254 RESID 27 (I): H 8.110 8.110 7.408 0.702 N HA C CA CB H RESID 3 (Q): ----- 0.003 ----- ----- ----- -0.683 RESID 4 (E): ----- -0.014 ----- ----- ----- -0.280 RESID 5 (L): ----- 0.068 ----- ----- ----- 0.035 RESID 6 (L): ----- 0.393 ----- ----- ----- -0.322 RESID 7 (E): ----- 0.203 ----- ----- ----- 0.032 RESID 8 (L): ----- 0.096 ----- ----- ----- 0.610 RESID 9 (D): ----- 0.224 ----- ----- ----- 0.014 RESID 10 (K): ----- -0.041 ----- ----- ----- 0.487 RESID 11 (W): ----- -0.060 ----- ----- ----- 0.554 RESID 12 (A): ----- -0.110 ----- ----- -0.276 0.812 RESID 13 (S): ----- 0.025 ----- ----- ----- 0.441 RESID 14 (L): ----- 0.109 ----- ----- ----- 0.304 RESID 15 (W): ----- 0.091 ----- ----- ----- 0.975 RESID 16 (N): ----- -0.107 ----- ----- ----- 0.666 RESID 17 (W): ----- 0.054 ----- ----- ----- -0.261 RESID 18 (F): ----- 0.152 ----- ----- ----- 0.180 RESID 19 (N): ----- -0.108 ----- ----- ----- 0.250 RESID 20 (I): ----- -0.100 ----- ----- ----- 0.834 RESID 21 (T): ----- 0.037 ----- ----- ----- 0.258 RESID 22 (N): ----- 0.133 ----- ----- ----- -0.031 RESID 23 (W): ----- ----- ----- ----- ----- -0.293 RESID 24 (L): ----- 0.489 ----- ----- ----- 0.123 RESID 25 (W): ----- 0.014 ----- ----- ----- 0.322 RESID 26 (Y): ----- -0.213 ----- ----- ----- 0.131 RESID 27 (I): ----- 0.254 ----- ----- ----- 0.702 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 25 Average Difference: -0.046 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.276 ppm Count: 1 Average Difference: 0.276 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 25 Average Difference: -0.234 +/- 0.417 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.471 -0.301 RESID 3 (Q): HA 4.040 4.040 4.063 -0.023 RESID 3 (Q): H 8.340 8.340 8.748 -0.408 RESID 4 (E): HA 4.090 4.090 4.054 0.036 RESID 4 (E): H 8.090 8.090 8.775 -0.685 RESID 5 (L): HA 4.220 4.220 4.135 0.085 RESID 5 (L): H 7.560 7.560 7.424 0.136 RESID 6 (L): HA 4.180 4.180 3.830 0.350 RESID 6 (L): H 7.910 7.910 7.568 0.342 RESID 7 (E): HA 4.170 4.170 3.976 0.194 RESID 7 (E): H 7.920 7.920 7.688 0.232 RESID 8 (L): HA 4.300 4.300 4.194 0.106 RESID 8 (L): H 8.170 8.170 7.526 0.644 RESID 9 (D): HA 4.500 4.500 4.320 0.180 RESID 9 (D): H 8.480 8.480 8.521 -0.041 RESID 10 (K): HA 4.090 4.090 4.186 -0.096 RESID 10 (K): H 8.170 8.170 7.551 0.619 RESID 11 (W): HA 4.480 4.480 4.478 0.002 RESID 11 (W): H 8.330 8.330 7.763 0.567 RESID 12 (A): HA 3.980 3.980 4.065 -0.085 RESID 12 (A): CB 17.600 17.600 17.917 -0.317 RESID 12 (A): H 9.120 9.120 8.737 0.383 RESID 13 (S): HA 4.320 4.320 4.286 0.034 RESID 13 (S): H 8.150 8.150 7.728 0.422 RESID 14 (L): HA 4.290 4.290 4.279 0.011 RESID 14 (L): H 7.990 7.990 7.618 0.372 RESID 15 (W): HA 4.390 4.390 4.276 0.114 RESID 15 (W): H 8.620 8.620 8.794 -0.174 RESID 16 (N): HA 4.420 4.420 4.630 -0.210 RESID 16 (N): H 8.460 8.460 8.323 0.137 RESID 17 (W): HA 4.360 4.360 4.297 0.063 RESID 17 (W): H 8.300 8.300 8.245 0.055 RESID 18 (F): HA 3.840 3.840 3.712 0.128 RESID 18 (F): H 9.140 9.140 8.454 0.686 RESID 19 (N): HA 4.200 4.200 4.454 -0.254 RESID 19 (N): H 7.990 7.990 7.668 0.322 RESID 20 (I): HA 3.830 3.830 3.914 -0.084 RESID 20 (I): H 8.450 8.450 7.580 0.870 RESID 21 (T): HA 3.730 3.730 3.730 -0.000 RESID 21 (T): H 7.980 7.980 7.882 0.098 RESID 22 (N): HA 4.440 4.440 4.716 -0.276 RESID 22 (N): H 7.620 7.620 7.550 0.070 RESID 23 (W): H 7.990 7.990 8.559 -0.569 RESID 24 (L): HA 3.870 3.870 3.669 0.201 RESID 24 (L): H 8.460 8.460 8.509 -0.049 RESID 25 (W): HA 4.200 4.200 4.384 -0.184 RESID 25 (W): H 8.110 8.110 7.876 0.234 RESID 26 (Y): HA 4.090 4.090 4.291 -0.201 RESID 26 (Y): H 7.840 7.840 7.770 0.070 RESID 27 (I): HA 3.730 3.730 3.671 0.059 RESID 27 (I): H 8.110 8.110 7.682 0.428 N HA C CA CB H RESID 3 (Q): ----- -0.023 ----- ----- ----- -0.408 RESID 4 (E): ----- 0.036 ----- ----- ----- -0.685 RESID 5 (L): ----- 0.085 ----- ----- ----- 0.136 RESID 6 (L): ----- 0.350 ----- ----- ----- 0.342 RESID 7 (E): ----- 0.194 ----- ----- ----- 0.232 RESID 8 (L): ----- 0.106 ----- ----- ----- 0.644 RESID 9 (D): ----- 0.180 ----- ----- ----- -0.041 RESID 10 (K): ----- -0.096 ----- ----- ----- 0.619 RESID 11 (W): ----- 0.002 ----- ----- ----- 0.567 RESID 12 (A): ----- -0.085 ----- ----- -0.317 0.383 RESID 13 (S): ----- 0.034 ----- ----- ----- 0.422 RESID 14 (L): ----- 0.011 ----- ----- ----- 0.372 RESID 15 (W): ----- 0.114 ----- ----- ----- -0.174 RESID 16 (N): ----- -0.210 ----- ----- ----- 0.137 RESID 17 (W): ----- 0.063 ----- ----- ----- 0.055 RESID 18 (F): ----- 0.128 ----- ----- ----- 0.686 RESID 19 (N): ----- -0.254 ----- ----- ----- 0.322 RESID 20 (I): ----- -0.084 ----- ----- ----- 0.870 RESID 21 (T): ----- -0.000 ----- ----- ----- 0.098 RESID 22 (N): ----- -0.276 ----- ----- ----- 0.070 RESID 23 (W): ----- ----- ----- ----- ----- -0.569 RESID 24 (L): ----- 0.201 ----- ----- ----- -0.049 RESID 25 (W): ----- -0.184 ----- ----- ----- 0.234 RESID 26 (Y): ----- -0.201 ----- ----- ----- 0.070 RESID 27 (I): ----- 0.059 ----- ----- ----- 0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 25 Average Difference: 0.006 +/- 0.166 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: 0.317 ppm Count: 1 Average Difference: 0.317 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 25 Average Difference: -0.190 +/- 0.380 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 3.916 0.254 RESID 3 (Q): HA 4.040 4.040 4.087 -0.047 RESID 3 (Q): H 8.340 8.340 8.461 -0.121 RESID 4 (E): HA 4.090 4.090 4.147 -0.057 RESID 4 (E): H 8.090 8.090 7.460 0.630 RESID 5 (L): HA 4.220 4.220 4.139 0.081 RESID 5 (L): H 7.560 7.560 8.193 -0.633 RESID 6 (L): HA 4.180 4.180 3.861 0.319 RESID 6 (L): H 7.910 7.910 7.745 0.165 RESID 7 (E): HA 4.170 4.170 3.989 0.181 RESID 7 (E): H 7.920 7.920 7.804 0.116 RESID 8 (L): HA 4.300 4.300 4.264 0.036 RESID 8 (L): H 8.170 8.170 7.758 0.412 RESID 9 (D): HA 4.500 4.500 4.313 0.187 RESID 9 (D): H 8.480 8.480 8.404 0.076 RESID 10 (K): HA 4.090 4.090 4.176 -0.086 RESID 10 (K): H 8.170 8.170 7.568 0.602 RESID 11 (W): HA 4.480 4.480 4.464 0.016 RESID 11 (W): H 8.330 8.330 7.884 0.446 RESID 12 (A): HA 3.980 3.980 4.085 -0.105 RESID 12 (A): CB 17.600 17.600 18.126 -0.526 RESID 12 (A): H 9.120 9.120 8.783 0.337 RESID 13 (S): HA 4.320 4.320 4.252 0.068 RESID 13 (S): H 8.150 8.150 8.100 0.050 RESID 14 (L): HA 4.290 4.290 4.391 -0.101 RESID 14 (L): H 7.990 7.990 8.091 -0.101 RESID 15 (W): HA 4.390 4.390 4.249 0.141 RESID 15 (W): H 8.620 8.620 8.035 0.585 RESID 16 (N): HA 4.420 4.420 4.413 0.007 RESID 16 (N): H 8.460 8.460 8.326 0.134 RESID 17 (W): HA 4.360 4.360 4.310 0.050 RESID 17 (W): H 8.300 8.300 8.409 -0.109 RESID 18 (F): HA 3.840 3.840 3.719 0.121 RESID 18 (F): H 9.140 9.140 8.529 0.611 RESID 19 (N): HA 4.200 4.200 4.380 -0.180 RESID 19 (N): H 7.990 7.990 7.691 0.299 RESID 20 (I): HA 3.830 3.830 3.984 -0.154 RESID 20 (I): H 8.450 8.450 7.662 0.788 RESID 21 (T): HA 3.730 3.730 3.691 0.039 RESID 21 (T): H 7.980 7.980 8.057 -0.077 RESID 22 (N): HA 4.440 4.440 4.654 -0.214 RESID 22 (N): H 7.620 7.620 7.632 -0.012 RESID 23 (W): H 7.990 7.990 8.566 -0.576 RESID 24 (L): HA 3.870 3.870 3.715 0.155 RESID 24 (L): H 8.460 8.460 8.405 0.055 RESID 25 (W): HA 4.200 4.200 4.250 -0.050 RESID 25 (W): H 8.110 8.110 7.808 0.302 RESID 26 (Y): HA 4.090 4.090 4.255 -0.165 RESID 26 (Y): H 7.840 7.840 7.669 0.171 RESID 27 (I): HA 3.730 3.730 3.724 0.006 RESID 27 (I): H 8.110 8.110 7.662 0.448 N HA C CA CB H RESID 3 (Q): ----- -0.047 ----- ----- ----- -0.121 RESID 4 (E): ----- -0.057 ----- ----- ----- 0.630 RESID 5 (L): ----- 0.081 ----- ----- ----- -0.633 RESID 6 (L): ----- 0.319 ----- ----- ----- 0.165 RESID 7 (E): ----- 0.181 ----- ----- ----- 0.116 RESID 8 (L): ----- 0.036 ----- ----- ----- 0.412 RESID 9 (D): ----- 0.187 ----- ----- ----- 0.076 RESID 10 (K): ----- -0.086 ----- ----- ----- 0.602 RESID 11 (W): ----- 0.016 ----- ----- ----- 0.446 RESID 12 (A): ----- -0.105 ----- ----- -0.526 0.337 RESID 13 (S): ----- 0.068 ----- ----- ----- 0.050 RESID 14 (L): ----- -0.101 ----- ----- ----- -0.101 RESID 15 (W): ----- 0.141 ----- ----- ----- 0.585 RESID 16 (N): ----- 0.007 ----- ----- ----- 0.134 RESID 17 (W): ----- 0.050 ----- ----- ----- -0.109 RESID 18 (F): ----- 0.121 ----- ----- ----- 0.611 RESID 19 (N): ----- -0.180 ----- ----- ----- 0.299 RESID 20 (I): ----- -0.154 ----- ----- ----- 0.788 RESID 21 (T): ----- 0.039 ----- ----- ----- -0.077 RESID 22 (N): ----- -0.214 ----- ----- ----- -0.012 RESID 23 (W): ----- ----- ----- ----- ----- -0.576 RESID 24 (L): ----- 0.155 ----- ----- ----- 0.055 RESID 25 (W): ----- -0.050 ----- ----- ----- 0.302 RESID 26 (Y): ----- -0.165 ----- ----- ----- 0.171 RESID 27 (I): ----- 0.006 ----- ----- ----- 0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 25 Average Difference: -0.020 +/- 0.139 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: 0.392 ppm Count: 25 Average Difference: -0.184 +/- 0.353 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.659 -0.489 RESID 3 (Q): HA 4.040 4.040 3.946 0.094 RESID 3 (Q): H 8.340 8.340 8.993 -0.653 RESID 4 (E): HA 4.090 4.090 4.044 0.046 RESID 4 (E): H 8.090 8.090 8.689 -0.599 RESID 5 (L): HA 4.220 4.220 4.143 0.077 RESID 5 (L): H 7.560 7.560 7.542 0.018 RESID 6 (L): HA 4.180 4.180 3.882 0.298 RESID 6 (L): H 7.910 7.910 7.991 -0.081 RESID 7 (E): HA 4.170 4.170 3.991 0.179 RESID 7 (E): H 7.920 7.920 8.187 -0.267 RESID 8 (L): HA 4.300 4.300 4.147 0.153 RESID 8 (L): H 8.170 8.170 7.520 0.650 RESID 9 (D): HA 4.500 4.500 4.346 0.154 RESID 9 (D): H 8.480 8.480 8.238 0.242 RESID 10 (K): HA 4.090 4.090 4.118 -0.028 RESID 10 (K): H 8.170 8.170 7.799 0.371 RESID 11 (W): HA 4.480 4.480 4.411 0.069 RESID 11 (W): H 8.330 8.330 7.645 0.685 RESID 12 (A): HA 3.980 3.980 4.057 -0.077 RESID 12 (A): CB 17.600 17.600 17.968 -0.368 RESID 12 (A): H 9.120 9.120 8.608 0.512 RESID 13 (S): HA 4.320 4.320 4.305 0.015 RESID 13 (S): H 8.150 8.150 7.583 0.567 RESID 14 (L): HA 4.290 4.290 4.193 0.097 RESID 14 (L): H 7.990 7.990 7.446 0.544 RESID 15 (W): HA 4.390 4.390 4.274 0.116 RESID 15 (W): H 8.620 8.620 7.905 0.715 RESID 16 (N): HA 4.420 4.420 4.389 0.031 RESID 16 (N): H 8.460 8.460 8.347 0.113 RESID 17 (W): HA 4.360 4.360 4.258 0.102 RESID 17 (W): H 8.300 8.300 8.243 0.057 RESID 18 (F): HA 3.840 3.840 4.020 -0.180 RESID 18 (F): H 9.140 9.140 8.852 0.288 RESID 19 (N): HA 4.200 4.200 4.415 -0.215 RESID 19 (N): H 7.990 7.990 7.383 0.607 RESID 20 (I): HA 3.830 3.830 3.916 -0.086 RESID 20 (I): H 8.450 8.450 8.127 0.323 RESID 21 (T): HA 3.730 3.730 3.727 0.003 RESID 21 (T): H 7.980 7.980 7.939 0.041 RESID 22 (N): HA 4.440 4.440 4.715 -0.275 RESID 22 (N): H 7.620 7.620 7.510 0.110 RESID 23 (W): H 7.990 7.990 8.536 -0.546 RESID 24 (L): HA 3.870 3.870 3.739 0.131 RESID 24 (L): H 8.460 8.460 8.362 0.098 RESID 25 (W): HA 4.200 4.200 4.273 -0.073 RESID 25 (W): H 8.110 8.110 7.923 0.187 RESID 26 (Y): HA 4.090 4.090 4.209 -0.119 RESID 26 (Y): H 7.840 7.840 7.816 0.024 RESID 27 (I): HA 3.730 3.730 3.720 0.010 RESID 27 (I): H 8.110 8.110 7.604 0.506 N HA C CA CB H RESID 3 (Q): ----- 0.094 ----- ----- ----- -0.653 RESID 4 (E): ----- 0.046 ----- ----- ----- -0.599 RESID 5 (L): ----- 0.077 ----- ----- ----- 0.018 RESID 6 (L): ----- 0.298 ----- ----- ----- -0.081 RESID 7 (E): ----- 0.179 ----- ----- ----- -0.267 RESID 8 (L): ----- 0.153 ----- ----- ----- 0.650 RESID 9 (D): ----- 0.154 ----- ----- ----- 0.242 RESID 10 (K): ----- -0.028 ----- ----- ----- 0.371 RESID 11 (W): ----- 0.069 ----- ----- ----- 0.685 RESID 12 (A): ----- -0.077 ----- ----- -0.368 0.512 RESID 13 (S): ----- 0.015 ----- ----- ----- 0.567 RESID 14 (L): ----- 0.097 ----- ----- ----- 0.544 RESID 15 (W): ----- 0.116 ----- ----- ----- 0.715 RESID 16 (N): ----- 0.031 ----- ----- ----- 0.113 RESID 17 (W): ----- 0.102 ----- ----- ----- 0.057 RESID 18 (F): ----- -0.180 ----- ----- ----- 0.288 RESID 19 (N): ----- -0.215 ----- ----- ----- 0.607 RESID 20 (I): ----- -0.086 ----- ----- ----- 0.323 RESID 21 (T): ----- 0.003 ----- ----- ----- 0.041 RESID 22 (N): ----- -0.275 ----- ----- ----- 0.110 RESID 23 (W): ----- ----- ----- ----- ----- -0.546 RESID 24 (L): ----- 0.131 ----- ----- ----- 0.098 RESID 25 (W): ----- -0.073 ----- ----- ----- 0.187 RESID 26 (Y): ----- -0.119 ----- ----- ----- 0.024 RESID 27 (I): ----- 0.010 ----- ----- ----- 0.506 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 25 Average Difference: -0.001 +/- 0.167 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: 0.368 ppm Count: 1 Average Difference: 0.368 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 25 Average Difference: -0.181 +/- 0.393 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.467 -0.297 RESID 3 (Q): HA 4.040 4.040 4.065 -0.025 RESID 3 (Q): H 8.340 8.340 8.557 -0.217 RESID 4 (E): HA 4.090 4.090 4.160 -0.070 RESID 4 (E): H 8.090 8.090 8.289 -0.199 RESID 5 (L): HA 4.220 4.220 4.232 -0.012 RESID 5 (L): H 7.560 7.560 7.663 -0.103 RESID 6 (L): HA 4.180 4.180 3.984 0.196 RESID 6 (L): H 7.910 7.910 7.629 0.281 RESID 7 (E): HA 4.170 4.170 4.036 0.134 RESID 7 (E): H 7.920 7.920 7.867 0.053 RESID 8 (L): HA 4.300 4.300 4.282 0.018 RESID 8 (L): H 8.170 8.170 7.713 0.457 RESID 9 (D): HA 4.500 4.500 4.284 0.216 RESID 9 (D): H 8.480 8.480 7.945 0.535 RESID 10 (K): HA 4.090 4.090 4.032 0.058 RESID 10 (K): H 8.170 8.170 7.662 0.508 RESID 11 (W): HA 4.480 4.480 4.281 0.199 RESID 11 (W): H 8.330 8.330 7.590 0.740 RESID 12 (A): HA 3.980 3.980 4.284 -0.304 RESID 12 (A): CB 17.600 17.600 18.292 -0.692 RESID 12 (A): H 9.120 9.120 8.388 0.732 RESID 13 (S): HA 4.320 4.320 4.351 -0.031 RESID 13 (S): H 8.150 8.150 8.106 0.044 RESID 14 (L): HA 4.290 4.290 4.082 0.208 RESID 14 (L): H 7.990 7.990 7.907 0.083 RESID 15 (W): HA 4.390 4.390 4.287 0.103 RESID 15 (W): H 8.620 8.620 7.652 0.968 RESID 16 (N): HA 4.420 4.420 4.514 -0.094 RESID 16 (N): H 8.460 8.460 7.926 0.534 RESID 17 (W): HA 4.360 4.360 4.281 0.079 RESID 17 (W): H 8.300 8.300 7.735 0.565 RESID 18 (F): HA 3.840 3.840 3.720 0.120 RESID 18 (F): H 9.140 9.140 8.514 0.626 RESID 19 (N): HA 4.200 4.200 4.579 -0.379 RESID 19 (N): H 7.990 7.990 7.760 0.230 RESID 20 (I): HA 3.830 3.830 3.889 -0.059 RESID 20 (I): H 8.450 8.450 8.052 0.398 RESID 21 (T): HA 3.730 3.730 3.648 0.082 RESID 21 (T): H 7.980 7.980 7.966 0.014 RESID 22 (N): HA 4.440 4.440 4.672 -0.232 RESID 22 (N): H 7.620 7.620 7.349 0.271 RESID 23 (W): H 7.990 7.990 8.579 -0.589 RESID 24 (L): HA 3.870 3.870 3.579 0.291 RESID 24 (L): H 8.460 8.460 8.333 0.127 RESID 25 (W): HA 4.200 4.200 4.229 -0.029 RESID 25 (W): H 8.110 8.110 7.509 0.601 RESID 26 (Y): HA 4.090 4.090 4.250 -0.160 RESID 26 (Y): H 7.840 7.840 7.700 0.140 RESID 27 (I): HA 3.730 3.730 3.707 0.023 RESID 27 (I): H 8.110 8.110 7.474 0.636 N HA C CA CB H RESID 3 (Q): ----- -0.025 ----- ----- ----- -0.217 RESID 4 (E): ----- -0.070 ----- ----- ----- -0.199 RESID 5 (L): ----- -0.012 ----- ----- ----- -0.103 RESID 6 (L): ----- 0.196 ----- ----- ----- 0.281 RESID 7 (E): ----- 0.134 ----- ----- ----- 0.053 RESID 8 (L): ----- 0.018 ----- ----- ----- 0.457 RESID 9 (D): ----- 0.216 ----- ----- ----- 0.535 RESID 10 (K): ----- 0.058 ----- ----- ----- 0.508 RESID 11 (W): ----- 0.199 ----- ----- ----- 0.740 RESID 12 (A): ----- -0.304 ----- ----- -0.692 0.732 RESID 13 (S): ----- -0.031 ----- ----- ----- 0.044 RESID 14 (L): ----- 0.208 ----- ----- ----- 0.083 RESID 15 (W): ----- 0.103 ----- ----- ----- 0.968 RESID 16 (N): ----- -0.094 ----- ----- ----- 0.534 RESID 17 (W): ----- 0.079 ----- ----- ----- 0.565 RESID 18 (F): ----- 0.120 ----- ----- ----- 0.626 RESID 19 (N): ----- -0.379 ----- ----- ----- 0.230 RESID 20 (I): ----- -0.059 ----- ----- ----- 0.398 RESID 21 (T): ----- 0.082 ----- ----- ----- 0.014 RESID 22 (N): ----- -0.232 ----- ----- ----- 0.271 RESID 23 (W): ----- ----- ----- ----- ----- -0.589 RESID 24 (L): ----- 0.291 ----- ----- ----- 0.127 RESID 25 (W): ----- -0.029 ----- ----- ----- 0.601 RESID 26 (Y): ----- -0.160 ----- ----- ----- 0.140 RESID 27 (I): ----- 0.023 ----- ----- ----- 0.636 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 25 Average Difference: -0.001 +/- 0.175 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: 0.692 ppm Count: 1 Average Difference: 0.692 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 25 Average Difference: -0.298 +/- 0.364 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.358 -0.188 RESID 3 (Q): HA 4.040 4.040 4.021 0.019 RESID 3 (Q): H 8.340 8.340 8.845 -0.505 RESID 4 (E): HA 4.090 4.090 4.199 -0.109 RESID 4 (E): H 8.090 8.090 8.403 -0.313 RESID 5 (L): HA 4.220 4.220 4.281 -0.061 RESID 5 (L): H 7.560 7.560 7.722 -0.162 RESID 6 (L): HA 4.180 4.180 3.873 0.307 RESID 6 (L): H 7.910 7.910 7.367 0.543 RESID 7 (E): HA 4.170 4.170 4.075 0.095 RESID 7 (E): H 7.920 7.920 7.948 -0.028 RESID 8 (L): HA 4.300 4.300 4.545 -0.245 RESID 8 (L): H 8.170 8.170 7.882 0.288 RESID 9 (D): HA 4.500 4.500 4.328 0.172 RESID 9 (D): H 8.480 8.480 8.364 0.116 RESID 10 (K): HA 4.090 4.090 4.062 0.028 RESID 10 (K): H 8.170 8.170 7.746 0.424 RESID 11 (W): HA 4.480 4.480 4.576 -0.096 RESID 11 (W): H 8.330 8.330 7.599 0.731 RESID 12 (A): HA 3.980 3.980 4.023 -0.043 RESID 12 (A): CB 17.600 17.600 17.843 -0.243 RESID 12 (A): H 9.120 9.120 8.600 0.520 RESID 13 (S): HA 4.320 4.320 4.240 0.080 RESID 13 (S): H 8.150 8.150 7.720 0.430 RESID 14 (L): HA 4.290 4.290 4.209 0.081 RESID 14 (L): H 7.990 7.990 7.560 0.430 RESID 15 (W): HA 4.390 4.390 4.325 0.065 RESID 15 (W): H 8.620 8.620 8.788 -0.168 RESID 16 (N): HA 4.420 4.420 4.558 -0.138 RESID 16 (N): H 8.460 8.460 8.341 0.119 RESID 17 (W): HA 4.360 4.360 4.325 0.035 RESID 17 (W): H 8.300 8.300 8.603 -0.303 RESID 18 (F): HA 3.840 3.840 3.583 0.257 RESID 18 (F): H 9.140 9.140 8.603 0.537 RESID 19 (N): HA 4.200 4.200 4.311 -0.111 RESID 19 (N): H 7.990 7.990 7.817 0.173 RESID 20 (I): HA 3.830 3.830 3.918 -0.088 RESID 20 (I): H 8.450 8.450 7.345 1.105 RESID 21 (T): HA 3.730 3.730 3.696 0.034 RESID 21 (T): H 7.980 7.980 8.269 -0.289 RESID 22 (N): HA 4.440 4.440 4.485 -0.045 RESID 22 (N): H 7.620 7.620 7.595 0.025 RESID 23 (W): H 7.990 7.990 8.404 -0.414 RESID 24 (L): HA 3.870 3.870 3.673 0.197 RESID 24 (L): H 8.460 8.460 8.495 -0.035 RESID 25 (W): HA 4.200 4.200 4.215 -0.015 RESID 25 (W): H 8.110 8.110 7.738 0.372 RESID 26 (Y): HA 4.090 4.090 4.260 -0.170 RESID 26 (Y): H 7.840 7.840 7.705 0.135 RESID 27 (I): HA 3.730 3.730 3.687 0.043 RESID 27 (I): H 8.110 8.110 7.569 0.541 N HA C CA CB H RESID 3 (Q): ----- 0.019 ----- ----- ----- -0.505 RESID 4 (E): ----- -0.109 ----- ----- ----- -0.313 RESID 5 (L): ----- -0.061 ----- ----- ----- -0.162 RESID 6 (L): ----- 0.307 ----- ----- ----- 0.543 RESID 7 (E): ----- 0.095 ----- ----- ----- -0.028 RESID 8 (L): ----- -0.245 ----- ----- ----- 0.288 RESID 9 (D): ----- 0.172 ----- ----- ----- 0.116 RESID 10 (K): ----- 0.028 ----- ----- ----- 0.424 RESID 11 (W): ----- -0.096 ----- ----- ----- 0.731 RESID 12 (A): ----- -0.043 ----- ----- -0.243 0.520 RESID 13 (S): ----- 0.080 ----- ----- ----- 0.430 RESID 14 (L): ----- 0.081 ----- ----- ----- 0.430 RESID 15 (W): ----- 0.065 ----- ----- ----- -0.168 RESID 16 (N): ----- -0.138 ----- ----- ----- 0.119 RESID 17 (W): ----- 0.035 ----- ----- ----- -0.303 RESID 18 (F): ----- 0.257 ----- ----- ----- 0.537 RESID 19 (N): ----- -0.111 ----- ----- ----- 0.173 RESID 20 (I): ----- -0.088 ----- ----- ----- 1.105 RESID 21 (T): ----- 0.034 ----- ----- ----- -0.289 RESID 22 (N): ----- -0.045 ----- ----- ----- 0.025 RESID 23 (W): ----- ----- ----- ----- ----- -0.414 RESID 24 (L): ----- 0.197 ----- ----- ----- -0.035 RESID 25 (W): ----- -0.015 ----- ----- ----- 0.372 RESID 26 (Y): ----- -0.170 ----- ----- ----- 0.135 RESID 27 (I): ----- 0.043 ----- ----- ----- 0.541 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 25 Average Difference: -0.004 +/- 0.137 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.243 ppm Count: 1 Average Difference: 0.243 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 25 Average Difference: -0.171 +/- 0.397 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.426 -0.256 RESID 3 (Q): HA 4.040 4.040 4.001 0.039 RESID 3 (Q): H 8.340 8.340 8.952 -0.612 RESID 4 (E): HA 4.090 4.090 4.173 -0.083 RESID 4 (E): H 8.090 8.090 8.551 -0.461 RESID 5 (L): HA 4.220 4.220 4.356 -0.136 RESID 5 (L): H 7.560 7.560 7.599 -0.039 RESID 6 (L): HA 4.180 4.180 3.903 0.277 RESID 6 (L): H 7.910 7.910 7.605 0.305 RESID 7 (E): HA 4.170 4.170 4.064 0.106 RESID 7 (E): H 7.920 7.920 8.202 -0.282 RESID 8 (L): HA 4.300 4.300 4.443 -0.143 RESID 8 (L): H 8.170 8.170 7.645 0.525 RESID 9 (D): HA 4.500 4.500 4.358 0.142 RESID 9 (D): H 8.480 8.480 7.942 0.538 RESID 10 (K): HA 4.090 4.090 4.114 -0.024 RESID 10 (K): H 8.170 8.170 7.751 0.419 RESID 11 (W): HA 4.480 4.480 4.503 -0.023 RESID 11 (W): H 8.330 8.330 7.742 0.589 RESID 12 (A): HA 3.980 3.980 4.089 -0.109 RESID 12 (A): CB 17.600 17.600 17.920 -0.320 RESID 12 (A): H 9.120 9.120 7.831 1.289 RESID 13 (S): HA 4.320 4.320 4.296 0.024 RESID 13 (S): H 8.150 8.150 7.669 0.481 RESID 14 (L): HA 4.290 4.290 4.109 0.181 RESID 14 (L): H 7.990 7.990 7.464 0.526 RESID 15 (W): HA 4.390 4.390 4.251 0.139 RESID 15 (W): H 8.620 8.620 8.752 -0.132 RESID 16 (N): HA 4.420 4.420 4.478 -0.058 RESID 16 (N): H 8.460 8.460 7.903 0.557 RESID 17 (W): HA 4.360 4.360 4.332 0.028 RESID 17 (W): H 8.300 8.300 7.937 0.363 RESID 18 (F): HA 3.840 3.840 3.836 0.004 RESID 18 (F): H 9.140 9.140 9.086 0.054 RESID 19 (N): HA 4.200 4.200 4.357 -0.158 RESID 19 (N): H 7.990 7.990 7.833 0.157 RESID 20 (I): HA 3.830 3.830 3.871 -0.041 RESID 20 (I): H 8.450 8.450 7.884 0.566 RESID 21 (T): HA 3.730 3.730 3.525 0.205 RESID 21 (T): H 7.980 7.980 8.135 -0.155 RESID 22 (N): HA 4.440 4.440 4.489 -0.049 RESID 22 (N): H 7.620 7.620 7.508 0.112 RESID 23 (W): H 7.990 7.990 8.605 -0.615 RESID 24 (L): HA 3.870 3.870 3.604 0.266 RESID 24 (L): H 8.460 8.460 8.438 0.022 RESID 25 (W): HA 4.200 4.200 4.027 0.173 RESID 25 (W): H 8.110 8.110 7.295 0.815 RESID 26 (Y): HA 4.090 4.090 4.236 -0.146 RESID 26 (Y): H 7.840 7.840 7.372 0.468 RESID 27 (I): HA 3.730 3.730 3.783 -0.053 RESID 27 (I): H 8.110 8.110 7.248 0.862 N HA C CA CB H RESID 3 (Q): ----- 0.039 ----- ----- ----- -0.612 RESID 4 (E): ----- -0.083 ----- ----- ----- -0.461 RESID 5 (L): ----- -0.136 ----- ----- ----- -0.039 RESID 6 (L): ----- 0.277 ----- ----- ----- 0.305 RESID 7 (E): ----- 0.106 ----- ----- ----- -0.282 RESID 8 (L): ----- -0.143 ----- ----- ----- 0.525 RESID 9 (D): ----- 0.142 ----- ----- ----- 0.538 RESID 10 (K): ----- -0.024 ----- ----- ----- 0.419 RESID 11 (W): ----- -0.023 ----- ----- ----- 0.589 RESID 12 (A): ----- -0.109 ----- ----- -0.320 1.289 RESID 13 (S): ----- 0.024 ----- ----- ----- 0.481 RESID 14 (L): ----- 0.181 ----- ----- ----- 0.526 RESID 15 (W): ----- 0.139 ----- ----- ----- -0.132 RESID 16 (N): ----- -0.058 ----- ----- ----- 0.557 RESID 17 (W): ----- 0.028 ----- ----- ----- 0.363 RESID 18 (F): ----- 0.004 ----- ----- ----- 0.054 RESID 19 (N): ----- -0.158 ----- ----- ----- 0.157 RESID 20 (I): ----- -0.041 ----- ----- ----- 0.566 RESID 21 (T): ----- 0.205 ----- ----- ----- -0.155 RESID 22 (N): ----- -0.049 ----- ----- ----- 0.112 RESID 23 (W): ----- ----- ----- ----- ----- -0.615 RESID 24 (L): ----- 0.266 ----- ----- ----- 0.022 RESID 25 (W): ----- 0.173 ----- ----- ----- 0.815 RESID 26 (Y): ----- -0.146 ----- ----- ----- 0.468 RESID 27 (I): ----- -0.053 ----- ----- ----- 0.862 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 25 Average Difference: -0.012 +/- 0.142 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: 0.320 ppm Count: 1 Average Difference: 0.320 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 25 Average Difference: -0.254 +/- 0.468 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.530 -0.360 RESID 3 (Q): HA 4.040 4.040 4.041 -0.001 RESID 3 (Q): H 8.340 8.340 8.776 -0.436 RESID 4 (E): HA 4.090 4.090 4.137 -0.047 RESID 4 (E): H 8.090 8.090 8.353 -0.263 RESID 5 (L): HA 4.220 4.220 4.135 0.085 RESID 5 (L): H 7.560 7.560 7.676 -0.116 RESID 6 (L): HA 4.180 4.180 3.941 0.239 RESID 6 (L): H 7.910 7.910 7.679 0.231 RESID 7 (E): HA 4.170 4.170 4.061 0.109 RESID 7 (E): H 7.920 7.920 8.161 -0.241 RESID 8 (L): HA 4.300 4.300 4.306 -0.006 RESID 8 (L): H 8.170 8.170 7.530 0.640 RESID 9 (D): HA 4.500 4.500 4.393 0.107 RESID 9 (D): H 8.480 8.480 8.395 0.085 RESID 10 (K): HA 4.090 4.090 4.116 -0.026 RESID 10 (K): H 8.170 8.170 8.114 0.056 RESID 11 (W): HA 4.480 4.480 4.482 -0.002 RESID 11 (W): H 8.330 8.330 7.657 0.673 RESID 12 (A): HA 3.980 3.980 4.105 -0.125 RESID 12 (A): CB 17.600 17.600 18.100 -0.500 RESID 12 (A): H 9.120 9.120 7.810 1.310 RESID 13 (S): HA 4.320 4.320 4.208 0.112 RESID 13 (S): H 8.150 8.150 7.706 0.444 RESID 14 (L): HA 4.290 4.290 3.952 0.338 RESID 14 (L): H 7.990 7.990 7.520 0.470 RESID 15 (W): HA 4.390 4.390 4.260 0.130 RESID 15 (W): H 8.620 8.620 7.837 0.783 RESID 16 (N): HA 4.420 4.420 4.553 -0.133 RESID 16 (N): H 8.460 8.460 8.090 0.370 RESID 17 (W): HA 4.360 4.360 4.272 0.088 RESID 17 (W): H 8.300 8.300 8.603 -0.303 RESID 18 (F): HA 3.840 3.840 3.601 0.239 RESID 18 (F): H 9.140 9.140 8.022 1.118 RESID 19 (N): HA 4.200 4.200 4.540 -0.340 RESID 19 (N): H 7.990 7.990 7.829 0.161 RESID 20 (I): HA 3.830 3.830 3.909 -0.079 RESID 20 (I): H 8.450 8.450 7.298 1.152 RESID 21 (T): HA 3.730 3.730 3.533 0.197 RESID 21 (T): H 7.980 7.980 8.114 -0.134 RESID 22 (N): HA 4.440 4.440 4.531 -0.091 RESID 22 (N): H 7.620 7.620 7.525 0.095 RESID 23 (W): H 7.990 7.990 8.301 -0.311 RESID 24 (L): HA 3.870 3.870 3.576 0.294 RESID 24 (L): H 8.460 8.460 8.408 0.052 RESID 25 (W): HA 4.200 4.200 4.065 0.135 RESID 25 (W): H 8.110 8.110 7.349 0.761 RESID 26 (Y): HA 4.090 4.090 4.269 -0.179 RESID 26 (Y): H 7.840 7.840 7.228 0.612 RESID 27 (I): HA 3.730 3.730 3.725 0.005 RESID 27 (I): H 8.110 8.110 7.267 0.843 N HA C CA CB H RESID 3 (Q): ----- -0.001 ----- ----- ----- -0.436 RESID 4 (E): ----- -0.047 ----- ----- ----- -0.263 RESID 5 (L): ----- 0.085 ----- ----- ----- -0.116 RESID 6 (L): ----- 0.239 ----- ----- ----- 0.231 RESID 7 (E): ----- 0.109 ----- ----- ----- -0.241 RESID 8 (L): ----- -0.006 ----- ----- ----- 0.640 RESID 9 (D): ----- 0.107 ----- ----- ----- 0.085 RESID 10 (K): ----- -0.026 ----- ----- ----- 0.056 RESID 11 (W): ----- -0.002 ----- ----- ----- 0.673 RESID 12 (A): ----- -0.125 ----- ----- -0.500 1.310 RESID 13 (S): ----- 0.112 ----- ----- ----- 0.444 RESID 14 (L): ----- 0.338 ----- ----- ----- 0.470 RESID 15 (W): ----- 0.130 ----- ----- ----- 0.783 RESID 16 (N): ----- -0.133 ----- ----- ----- 0.370 RESID 17 (W): ----- 0.088 ----- ----- ----- -0.303 RESID 18 (F): ----- 0.239 ----- ----- ----- 1.118 RESID 19 (N): ----- -0.340 ----- ----- ----- 0.161 RESID 20 (I): ----- -0.079 ----- ----- ----- 1.152 RESID 21 (T): ----- 0.197 ----- ----- ----- -0.134 RESID 22 (N): ----- -0.091 ----- ----- ----- 0.095 RESID 23 (W): ----- ----- ----- ----- ----- -0.311 RESID 24 (L): ----- 0.294 ----- ----- ----- 0.052 RESID 25 (W): ----- 0.135 ----- ----- ----- 0.761 RESID 26 (Y): ----- -0.179 ----- ----- ----- 0.612 RESID 27 (I): ----- 0.005 ----- ----- ----- 0.843 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 25 Average Difference: -0.028 +/- 0.177 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: 0.500 ppm Count: 1 Average Difference: 0.500 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 25 Average Difference: -0.322 +/- 0.501 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.549 -0.379 RESID 3 (Q): HA 4.040 4.040 3.928 0.112 RESID 3 (Q): H 8.340 8.340 8.776 -0.436 RESID 4 (E): HA 4.090 4.090 4.145 -0.055 RESID 4 (E): H 8.090 8.090 8.561 -0.471 RESID 5 (L): HA 4.220 4.220 4.356 -0.136 RESID 5 (L): H 7.560 7.560 7.551 0.009 RESID 6 (L): HA 4.180 4.180 3.849 0.331 RESID 6 (L): H 7.910 7.910 8.435 -0.525 RESID 7 (E): HA 4.170 4.170 4.041 0.129 RESID 7 (E): H 7.920 7.920 7.923 -0.003 RESID 8 (L): HA 4.300 4.300 4.513 -0.213 RESID 8 (L): H 8.170 8.170 7.786 0.384 RESID 9 (D): HA 4.500 4.500 4.252 0.248 RESID 9 (D): H 8.480 8.480 8.344 0.136 RESID 10 (K): HA 4.090 4.090 4.112 -0.022 RESID 10 (K): H 8.170 8.170 7.743 0.427 RESID 11 (W): HA 4.480 4.480 4.507 -0.027 RESID 11 (W): H 8.330 8.330 7.813 0.517 RESID 12 (A): HA 3.980 3.980 4.052 -0.072 RESID 12 (A): CB 17.600 17.600 17.985 -0.385 RESID 12 (A): H 9.120 9.120 8.564 0.556 RESID 13 (S): HA 4.320 4.320 4.190 0.130 RESID 13 (S): H 8.150 8.150 7.834 0.316 RESID 14 (L): HA 4.290 4.290 4.199 0.091 RESID 14 (L): H 7.990 7.990 7.677 0.313 RESID 15 (W): HA 4.390 4.390 4.338 0.052 RESID 15 (W): H 8.620 8.620 7.875 0.745 RESID 16 (N): HA 4.420 4.420 4.511 -0.091 RESID 16 (N): H 8.460 8.460 8.042 0.418 RESID 17 (W): HA 4.360 4.360 4.297 0.063 RESID 17 (W): H 8.300 8.300 8.130 0.170 RESID 18 (F): HA 3.840 3.840 3.824 0.016 RESID 18 (F): H 9.140 9.140 8.341 0.799 RESID 19 (N): HA 4.200 4.200 4.541 -0.341 RESID 19 (N): H 7.990 7.990 7.653 0.337 RESID 20 (I): HA 3.830 3.830 3.943 -0.113 RESID 20 (I): H 8.450 8.450 7.490 0.960 RESID 21 (T): HA 3.730 3.730 3.678 0.052 RESID 21 (T): H 7.980 7.980 7.816 0.164 RESID 22 (N): HA 4.440 4.440 4.850 -0.410 RESID 22 (N): H 7.620 7.620 7.432 0.188 RESID 23 (W): H 7.990 7.990 8.437 -0.447 RESID 24 (L): HA 3.870 3.870 3.671 0.199 RESID 24 (L): H 8.460 8.460 7.872 0.588 RESID 25 (W): HA 4.200 4.200 4.290 -0.090 RESID 25 (W): H 8.110 8.110 7.905 0.205 RESID 26 (Y): HA 4.090 4.090 4.248 -0.158 RESID 26 (Y): H 7.840 7.840 7.719 0.121 RESID 27 (I): HA 3.730 3.730 3.718 0.012 RESID 27 (I): H 8.110 8.110 7.504 0.606 N HA C CA CB H RESID 3 (Q): ----- 0.112 ----- ----- ----- -0.436 RESID 4 (E): ----- -0.055 ----- ----- ----- -0.471 RESID 5 (L): ----- -0.136 ----- ----- ----- 0.009 RESID 6 (L): ----- 0.331 ----- ----- ----- -0.525 RESID 7 (E): ----- 0.129 ----- ----- ----- -0.003 RESID 8 (L): ----- -0.213 ----- ----- ----- 0.384 RESID 9 (D): ----- 0.248 ----- ----- ----- 0.136 RESID 10 (K): ----- -0.022 ----- ----- ----- 0.427 RESID 11 (W): ----- -0.027 ----- ----- ----- 0.517 RESID 12 (A): ----- -0.072 ----- ----- -0.385 0.556 RESID 13 (S): ----- 0.130 ----- ----- ----- 0.316 RESID 14 (L): ----- 0.091 ----- ----- ----- 0.313 RESID 15 (W): ----- 0.052 ----- ----- ----- 0.745 RESID 16 (N): ----- -0.091 ----- ----- ----- 0.418 RESID 17 (W): ----- 0.063 ----- ----- ----- 0.170 RESID 18 (F): ----- 0.016 ----- ----- ----- 0.799 RESID 19 (N): ----- -0.341 ----- ----- ----- 0.337 RESID 20 (I): ----- -0.113 ----- ----- ----- 0.960 RESID 21 (T): ----- 0.052 ----- ----- ----- 0.164 RESID 22 (N): ----- -0.410 ----- ----- ----- 0.188 RESID 23 (W): ----- ----- ----- ----- ----- -0.447 RESID 24 (L): ----- 0.199 ----- ----- ----- 0.588 RESID 25 (W): ----- -0.090 ----- ----- ----- 0.205 RESID 26 (Y): ----- -0.158 ----- ----- ----- 0.121 RESID 27 (I): ----- 0.012 ----- ----- ----- 0.606 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 25 Average Difference: 0.027 +/- 0.184 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: 0.385 ppm Count: 1 Average Difference: 0.385 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 25 Average Difference: -0.243 +/- 0.398 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.391 -0.221 RESID 3 (Q): HA 4.040 4.040 4.124 -0.084 RESID 3 (Q): H 8.340 8.340 8.590 -0.250 RESID 4 (E): HA 4.090 4.090 4.051 0.039 RESID 4 (E): H 8.090 8.090 8.784 -0.694 RESID 5 (L): HA 4.220 4.220 4.030 0.190 RESID 5 (L): H 7.560 7.560 7.513 0.047 RESID 6 (L): HA 4.180 4.180 3.901 0.279 RESID 6 (L): H 7.910 7.910 7.428 0.482 RESID 7 (E): HA 4.170 4.170 3.982 0.188 RESID 7 (E): H 7.920 7.920 8.322 -0.402 RESID 8 (L): HA 4.300 4.300 4.236 0.064 RESID 8 (L): H 8.170 8.170 7.427 0.743 RESID 9 (D): HA 4.500 4.500 4.343 0.157 RESID 9 (D): H 8.480 8.480 8.145 0.335 RESID 10 (K): HA 4.090 4.090 4.204 -0.114 RESID 10 (K): H 8.170 8.170 7.847 0.323 RESID 11 (W): HA 4.480 4.480 4.414 0.066 RESID 11 (W): H 8.330 8.330 7.557 0.773 RESID 12 (A): HA 3.980 3.980 4.048 -0.068 RESID 12 (A): CB 17.600 17.600 17.854 -0.254 RESID 12 (A): H 9.120 9.120 8.607 0.513 RESID 13 (S): HA 4.320 4.320 4.189 0.131 RESID 13 (S): H 8.150 8.150 7.810 0.340 RESID 14 (L): HA 4.290 4.290 4.127 0.163 RESID 14 (L): H 7.990 7.990 7.451 0.539 RESID 15 (W): HA 4.390 4.390 4.041 0.349 RESID 15 (W): H 8.620 8.620 8.540 0.080 RESID 16 (N): HA 4.420 4.420 4.263 0.157 RESID 16 (N): H 8.460 8.460 8.308 0.152 RESID 17 (W): HA 4.360 4.360 4.288 0.072 RESID 17 (W): H 8.300 8.300 7.709 0.591 RESID 18 (F): HA 3.840 3.840 3.643 0.197 RESID 18 (F): H 9.140 9.140 8.826 0.314 RESID 19 (N): HA 4.200 4.200 4.025 0.175 RESID 19 (N): H 7.990 7.990 7.556 0.434 RESID 20 (I): HA 3.830 3.830 3.866 -0.036 RESID 20 (I): H 8.450 8.450 7.273 1.177 RESID 21 (T): HA 3.730 3.730 3.588 0.142 RESID 21 (T): H 7.980 7.980 7.742 0.238 RESID 22 (N): HA 4.440 4.440 4.509 -0.069 RESID 22 (N): H 7.620 7.620 7.251 0.369 RESID 23 (W): H 7.990 7.990 8.421 -0.431 RESID 24 (L): HA 3.870 3.870 3.703 0.167 RESID 24 (L): H 8.460 8.460 8.062 0.398 RESID 25 (W): HA 4.200 4.200 4.189 0.011 RESID 25 (W): H 8.110 8.110 7.634 0.476 RESID 26 (Y): HA 4.090 4.090 4.249 -0.159 RESID 26 (Y): H 7.840 7.840 7.703 0.137 RESID 27 (I): HA 3.730 3.730 3.640 0.090 RESID 27 (I): H 8.110 8.110 7.565 0.545 N HA C CA CB H RESID 3 (Q): ----- -0.084 ----- ----- ----- -0.250 RESID 4 (E): ----- 0.039 ----- ----- ----- -0.694 RESID 5 (L): ----- 0.190 ----- ----- ----- 0.047 RESID 6 (L): ----- 0.279 ----- ----- ----- 0.482 RESID 7 (E): ----- 0.188 ----- ----- ----- -0.402 RESID 8 (L): ----- 0.064 ----- ----- ----- 0.743 RESID 9 (D): ----- 0.157 ----- ----- ----- 0.335 RESID 10 (K): ----- -0.114 ----- ----- ----- 0.323 RESID 11 (W): ----- 0.066 ----- ----- ----- 0.773 RESID 12 (A): ----- -0.068 ----- ----- -0.254 0.513 RESID 13 (S): ----- 0.131 ----- ----- ----- 0.340 RESID 14 (L): ----- 0.163 ----- ----- ----- 0.539 RESID 15 (W): ----- 0.349 ----- ----- ----- 0.080 RESID 16 (N): ----- 0.157 ----- ----- ----- 0.152 RESID 17 (W): ----- 0.072 ----- ----- ----- 0.591 RESID 18 (F): ----- 0.197 ----- ----- ----- 0.314 RESID 19 (N): ----- 0.175 ----- ----- ----- 0.434 RESID 20 (I): ----- -0.036 ----- ----- ----- 1.177 RESID 21 (T): ----- 0.142 ----- ----- ----- 0.238 RESID 22 (N): ----- -0.069 ----- ----- ----- 0.369 RESID 23 (W): ----- ----- ----- ----- ----- -0.431 RESID 24 (L): ----- 0.167 ----- ----- ----- 0.398 RESID 25 (W): ----- 0.011 ----- ----- ----- 0.476 RESID 26 (Y): ----- -0.159 ----- ----- ----- 0.137 RESID 27 (I): ----- 0.090 ----- ----- ----- 0.545 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 25 Average Difference: -0.075 +/- 0.140 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: 0.254 ppm Count: 1 Average Difference: 0.254 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 25 Average Difference: -0.289 +/- 0.409 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.129 0.041 RESID 3 (Q): HA 4.040 4.040 4.064 -0.024 RESID 3 (Q): H 8.340 8.340 8.571 -0.231 RESID 4 (E): HA 4.090 4.090 4.171 -0.081 RESID 4 (E): H 8.090 8.090 7.904 0.186 RESID 5 (L): HA 4.220 4.220 4.323 -0.103 RESID 5 (L): H 7.560 7.560 7.532 0.028 RESID 6 (L): HA 4.180 4.180 3.873 0.307 RESID 6 (L): H 7.910 7.910 8.191 -0.281 RESID 7 (E): HA 4.170 4.170 4.067 0.103 RESID 7 (E): H 7.920 7.920 8.253 -0.333 RESID 8 (L): HA 4.300 4.300 4.485 -0.185 RESID 8 (L): H 8.170 8.170 7.775 0.395 RESID 9 (D): HA 4.500 4.500 4.313 0.187 RESID 9 (D): H 8.480 8.480 7.963 0.517 RESID 10 (K): HA 4.090 4.090 4.078 0.012 RESID 10 (K): H 8.170 8.170 7.633 0.537 RESID 11 (W): HA 4.480 4.480 4.440 0.040 RESID 11 (W): H 8.330 8.330 7.797 0.533 RESID 12 (A): HA 3.980 3.980 4.096 -0.116 RESID 12 (A): CB 17.600 17.600 18.088 -0.488 RESID 12 (A): H 9.120 9.120 7.962 1.158 RESID 13 (S): HA 4.320 4.320 4.240 0.080 RESID 13 (S): H 8.150 8.150 8.242 -0.092 RESID 14 (L): HA 4.290 4.290 4.135 0.155 RESID 14 (L): H 7.990 7.990 7.585 0.405 RESID 15 (W): HA 4.390 4.390 4.260 0.130 RESID 15 (W): H 8.620 8.620 7.688 0.932 RESID 16 (N): HA 4.420 4.420 4.525 -0.105 RESID 16 (N): H 8.460 8.460 7.896 0.564 RESID 17 (W): HA 4.360 4.360 4.320 0.040 RESID 17 (W): H 8.300 8.300 8.674 -0.374 RESID 18 (F): HA 3.840 3.840 4.067 -0.227 RESID 18 (F): H 9.140 9.140 8.585 0.555 RESID 19 (N): HA 4.200 4.200 4.366 -0.166 RESID 19 (N): H 7.990 7.990 7.700 0.290 RESID 20 (I): HA 3.830 3.830 3.869 -0.039 RESID 20 (I): H 8.450 8.450 7.840 0.610 RESID 21 (T): HA 3.730 3.730 3.584 0.146 RESID 21 (T): H 7.980 7.980 8.180 -0.200 RESID 22 (N): HA 4.440 4.440 4.475 -0.035 RESID 22 (N): H 7.620 7.620 7.265 0.355 RESID 23 (W): H 7.990 7.990 8.485 -0.495 RESID 24 (L): HA 3.870 3.870 3.648 0.222 RESID 24 (L): H 8.460 8.460 8.535 -0.075 RESID 25 (W): HA 4.200 4.200 4.204 -0.004 RESID 25 (W): H 8.110 8.110 7.715 0.395 RESID 26 (Y): HA 4.090 4.090 4.236 -0.146 RESID 26 (Y): H 7.840 7.840 7.715 0.125 RESID 27 (I): HA 3.730 3.730 3.773 -0.043 RESID 27 (I): H 8.110 8.110 7.455 0.655 N HA C CA CB H RESID 3 (Q): ----- -0.024 ----- ----- ----- -0.231 RESID 4 (E): ----- -0.081 ----- ----- ----- 0.186 RESID 5 (L): ----- -0.103 ----- ----- ----- 0.028 RESID 6 (L): ----- 0.307 ----- ----- ----- -0.281 RESID 7 (E): ----- 0.103 ----- ----- ----- -0.333 RESID 8 (L): ----- -0.185 ----- ----- ----- 0.395 RESID 9 (D): ----- 0.187 ----- ----- ----- 0.517 RESID 10 (K): ----- 0.012 ----- ----- ----- 0.537 RESID 11 (W): ----- 0.040 ----- ----- ----- 0.533 RESID 12 (A): ----- -0.116 ----- ----- -0.488 1.158 RESID 13 (S): ----- 0.080 ----- ----- ----- -0.092 RESID 14 (L): ----- 0.155 ----- ----- ----- 0.405 RESID 15 (W): ----- 0.130 ----- ----- ----- 0.932 RESID 16 (N): ----- -0.105 ----- ----- ----- 0.564 RESID 17 (W): ----- 0.040 ----- ----- ----- -0.374 RESID 18 (F): ----- -0.227 ----- ----- ----- 0.555 RESID 19 (N): ----- -0.166 ----- ----- ----- 0.290 RESID 20 (I): ----- -0.039 ----- ----- ----- 0.610 RESID 21 (T): ----- 0.146 ----- ----- ----- -0.200 RESID 22 (N): ----- -0.035 ----- ----- ----- 0.355 RESID 23 (W): ----- ----- ----- ----- ----- -0.495 RESID 24 (L): ----- 0.222 ----- ----- ----- -0.075 RESID 25 (W): ----- -0.004 ----- ----- ----- 0.395 RESID 26 (Y): ----- -0.146 ----- ----- ----- 0.125 RESID 27 (I): ----- -0.043 ----- ----- ----- 0.655 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 25 Average Difference: -0.008 +/- 0.136 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: 0.488 ppm Count: 1 Average Difference: 0.488 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 25 Average Difference: -0.246 +/- 0.427 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.530 -0.360 RESID 3 (Q): HA 4.040 4.040 3.976 0.064 RESID 3 (Q): H 8.340 8.340 8.178 0.162 RESID 4 (E): HA 4.090 4.090 4.176 -0.086 RESID 4 (E): H 8.090 8.090 8.632 -0.542 RESID 5 (L): HA 4.220 4.220 4.065 0.155 RESID 5 (L): H 7.560 7.560 8.207 -0.647 RESID 6 (L): HA 4.180 4.180 3.841 0.339 RESID 6 (L): H 7.910 7.910 8.306 -0.396 RESID 7 (E): HA 4.170 4.170 4.019 0.151 RESID 7 (E): H 7.920 7.920 7.955 -0.035 RESID 8 (L): HA 4.300 4.300 4.527 -0.227 RESID 8 (L): H 8.170 8.170 7.798 0.372 RESID 9 (D): HA 4.500 4.500 4.319 0.181 RESID 9 (D): H 8.480 8.480 7.869 0.611 RESID 10 (K): HA 4.090 4.090 4.067 0.023 RESID 10 (K): H 8.170 8.170 7.725 0.445 RESID 11 (W): HA 4.480 4.480 4.523 -0.043 RESID 11 (W): H 8.330 8.330 7.738 0.592 RESID 12 (A): HA 3.980 3.980 4.096 -0.116 RESID 12 (A): CB 17.600 17.600 18.023 -0.423 RESID 12 (A): H 9.120 9.120 7.715 1.405 RESID 13 (S): HA 4.320 4.320 4.226 0.094 RESID 13 (S): H 8.150 8.150 8.284 -0.134 RESID 14 (L): HA 4.290 4.290 4.249 0.041 RESID 14 (L): H 7.990 7.990 7.563 0.427 RESID 15 (W): HA 4.390 4.390 4.266 0.124 RESID 15 (W): H 8.620 8.620 7.825 0.795 RESID 16 (N): HA 4.420 4.420 4.446 -0.026 RESID 16 (N): H 8.460 8.460 8.347 0.113 RESID 17 (W): HA 4.360 4.360 4.319 0.041 RESID 17 (W): H 8.300 8.300 8.555 -0.255 RESID 18 (F): HA 3.840 3.840 3.710 0.130 RESID 18 (F): H 9.140 9.140 8.638 0.502 RESID 19 (N): HA 4.200 4.200 4.383 -0.183 RESID 19 (N): H 7.990 7.990 7.713 0.277 RESID 20 (I): HA 3.830 3.830 4.002 -0.172 RESID 20 (I): H 8.450 8.450 7.665 0.785 RESID 21 (T): HA 3.730 3.730 3.656 0.074 RESID 21 (T): H 7.980 7.980 7.928 0.052 RESID 22 (N): HA 4.440 4.440 4.676 -0.236 RESID 22 (N): H 7.620 7.620 7.383 0.237 RESID 23 (W): H 7.990 7.990 8.500 -0.510 RESID 24 (L): HA 3.870 3.870 3.649 0.221 RESID 24 (L): H 8.460 8.460 8.508 -0.049 RESID 25 (W): HA 4.200 4.200 4.247 -0.047 RESID 25 (W): H 8.110 8.110 7.768 0.342 RESID 26 (Y): HA 4.090 4.090 4.196 -0.106 RESID 26 (Y): H 7.840 7.840 7.785 0.055 RESID 27 (I): HA 3.730 3.730 3.753 -0.023 RESID 27 (I): H 8.110 8.110 7.390 0.720 N HA C CA CB H RESID 3 (Q): ----- 0.064 ----- ----- ----- 0.162 RESID 4 (E): ----- -0.086 ----- ----- ----- -0.542 RESID 5 (L): ----- 0.155 ----- ----- ----- -0.647 RESID 6 (L): ----- 0.339 ----- ----- ----- -0.396 RESID 7 (E): ----- 0.151 ----- ----- ----- -0.035 RESID 8 (L): ----- -0.227 ----- ----- ----- 0.372 RESID 9 (D): ----- 0.181 ----- ----- ----- 0.611 RESID 10 (K): ----- 0.023 ----- ----- ----- 0.445 RESID 11 (W): ----- -0.043 ----- ----- ----- 0.592 RESID 12 (A): ----- -0.116 ----- ----- -0.423 1.405 RESID 13 (S): ----- 0.094 ----- ----- ----- -0.134 RESID 14 (L): ----- 0.041 ----- ----- ----- 0.427 RESID 15 (W): ----- 0.124 ----- ----- ----- 0.795 RESID 16 (N): ----- -0.026 ----- ----- ----- 0.113 RESID 17 (W): ----- 0.041 ----- ----- ----- -0.255 RESID 18 (F): ----- 0.130 ----- ----- ----- 0.502 RESID 19 (N): ----- -0.183 ----- ----- ----- 0.277 RESID 20 (I): ----- -0.172 ----- ----- ----- 0.785 RESID 21 (T): ----- 0.074 ----- ----- ----- 0.052 RESID 22 (N): ----- -0.236 ----- ----- ----- 0.237 RESID 23 (W): ----- ----- ----- ----- ----- -0.510 RESID 24 (L): ----- 0.221 ----- ----- ----- -0.049 RESID 25 (W): ----- -0.047 ----- ----- ----- 0.342 RESID 26 (Y): ----- -0.106 ----- ----- ----- 0.055 RESID 27 (I): ----- -0.023 ----- ----- ----- 0.720 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 25 Average Difference: -0.000 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.424 ppm Count: 1 Average Difference: 0.424 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 25 Average Difference: -0.213 +/- 0.483 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.553 -0.383 RESID 3 (Q): HA 4.040 4.040 3.973 0.067 RESID 3 (Q): H 8.340 8.340 8.918 -0.578 RESID 4 (E): HA 4.090 4.090 4.120 -0.030 RESID 4 (E): H 8.090 8.090 8.552 -0.462 RESID 5 (L): HA 4.220 4.220 4.234 -0.014 RESID 5 (L): H 7.560 7.560 7.854 -0.294 RESID 6 (L): HA 4.180 4.180 3.973 0.207 RESID 6 (L): H 7.910 7.910 7.508 0.402 RESID 7 (E): HA 4.170 4.170 4.026 0.144 RESID 7 (E): H 7.920 7.920 7.818 0.102 RESID 8 (L): HA 4.300 4.300 4.440 -0.140 RESID 8 (L): H 8.170 8.170 7.603 0.567 RESID 9 (D): HA 4.500 4.500 4.320 0.180 RESID 9 (D): H 8.480 8.480 8.469 0.011 RESID 10 (K): HA 4.090 4.090 4.023 0.067 RESID 10 (K): H 8.170 8.170 7.450 0.720 RESID 11 (W): HA 4.480 4.480 4.489 -0.009 RESID 11 (W): H 8.330 8.330 7.419 0.911 RESID 12 (A): HA 3.980 3.980 4.160 -0.180 RESID 12 (A): CB 17.600 17.600 17.972 -0.372 RESID 12 (A): H 9.120 9.120 8.223 0.897 RESID 13 (S): HA 4.320 4.320 4.195 0.125 RESID 13 (S): H 8.150 8.150 7.836 0.314 RESID 14 (L): HA 4.290 4.290 4.065 0.225 RESID 14 (L): H 7.990 7.990 7.567 0.422 RESID 15 (W): HA 4.390 4.390 4.431 -0.041 RESID 15 (W): H 8.620 8.620 8.807 -0.187 RESID 16 (N): HA 4.420 4.420 4.527 -0.107 RESID 16 (N): H 8.460 8.460 8.419 0.041 RESID 17 (W): HA 4.360 4.360 4.261 0.099 RESID 17 (W): H 8.300 8.300 7.985 0.315 RESID 18 (F): HA 3.840 3.840 4.166 -0.326 RESID 18 (F): H 9.140 9.140 8.818 0.322 RESID 19 (N): HA 4.200 4.200 4.560 -0.360 RESID 19 (N): H 7.990 7.990 7.672 0.318 RESID 20 (I): HA 3.830 3.830 3.864 -0.034 RESID 20 (I): H 8.450 8.450 8.148 0.302 RESID 21 (T): HA 3.730 3.730 3.592 0.138 RESID 21 (T): H 7.980 7.980 8.208 -0.228 RESID 22 (N): HA 4.440 4.440 4.829 -0.389 RESID 22 (N): H 7.620 7.620 7.516 0.104 RESID 23 (W): H 7.990 7.990 8.464 -0.474 RESID 24 (L): HA 3.870 3.870 3.690 0.180 RESID 24 (L): H 8.460 8.460 8.292 0.168 RESID 25 (W): HA 4.200 4.200 4.587 -0.387 RESID 25 (W): H 8.110 8.110 7.590 0.520 RESID 26 (Y): HA 4.090 4.090 4.292 -0.202 RESID 26 (Y): H 7.840 7.840 7.755 0.085 RESID 27 (I): HA 3.730 3.730 3.760 -0.030 RESID 27 (I): H 8.110 8.110 7.633 0.477 N HA C CA CB H RESID 3 (Q): ----- 0.067 ----- ----- ----- -0.578 RESID 4 (E): ----- -0.030 ----- ----- ----- -0.462 RESID 5 (L): ----- -0.014 ----- ----- ----- -0.294 RESID 6 (L): ----- 0.207 ----- ----- ----- 0.402 RESID 7 (E): ----- 0.144 ----- ----- ----- 0.102 RESID 8 (L): ----- -0.140 ----- ----- ----- 0.567 RESID 9 (D): ----- 0.180 ----- ----- ----- 0.011 RESID 10 (K): ----- 0.067 ----- ----- ----- 0.720 RESID 11 (W): ----- -0.009 ----- ----- ----- 0.911 RESID 12 (A): ----- -0.180 ----- ----- -0.372 0.897 RESID 13 (S): ----- 0.125 ----- ----- ----- 0.314 RESID 14 (L): ----- 0.225 ----- ----- ----- 0.422 RESID 15 (W): ----- -0.041 ----- ----- ----- -0.187 RESID 16 (N): ----- -0.107 ----- ----- ----- 0.041 RESID 17 (W): ----- 0.099 ----- ----- ----- 0.315 RESID 18 (F): ----- -0.326 ----- ----- ----- 0.322 RESID 19 (N): ----- -0.360 ----- ----- ----- 0.318 RESID 20 (I): ----- -0.034 ----- ----- ----- 0.302 RESID 21 (T): ----- 0.138 ----- ----- ----- -0.228 RESID 22 (N): ----- -0.389 ----- ----- ----- 0.104 RESID 23 (W): ----- ----- ----- ----- ----- -0.474 RESID 24 (L): ----- 0.180 ----- ----- ----- 0.168 RESID 25 (W): ----- -0.387 ----- ----- ----- 0.520 RESID 26 (Y): ----- -0.202 ----- ----- ----- 0.085 RESID 27 (I): ----- -0.030 ----- ----- ----- 0.477 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 25 Average Difference: 0.048 +/- 0.201 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: 0.372 ppm Count: 1 Average Difference: 0.372 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 25 Average Difference: -0.191 +/- 0.403 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.533 -0.363 RESID 3 (Q): HA 4.040 4.040 4.082 -0.042 RESID 3 (Q): H 8.340 8.340 8.534 -0.194 RESID 4 (E): HA 4.090 4.090 4.151 -0.061 RESID 4 (E): H 8.090 8.090 8.600 -0.510 RESID 5 (L): HA 4.220 4.220 4.318 -0.098 RESID 5 (L): H 7.560 7.560 7.589 -0.029 RESID 6 (L): HA 4.180 4.180 3.853 0.327 RESID 6 (L): H 7.910 7.910 8.082 -0.172 RESID 7 (E): HA 4.170 4.170 3.981 0.189 RESID 7 (E): H 7.920 7.920 7.963 -0.043 RESID 8 (L): HA 4.300 4.300 4.316 -0.016 RESID 8 (L): H 8.170 8.170 7.779 0.391 RESID 9 (D): HA 4.500 4.500 4.330 0.170 RESID 9 (D): H 8.480 8.480 7.859 0.621 RESID 10 (K): HA 4.090 4.090 4.125 -0.035 RESID 10 (K): H 8.170 8.170 7.628 0.542 RESID 11 (W): HA 4.480 4.480 4.472 0.008 RESID 11 (W): H 8.330 8.330 7.706 0.624 RESID 12 (A): HA 3.980 3.980 4.118 -0.138 RESID 12 (A): CB 17.600 17.600 18.226 -0.626 RESID 12 (A): H 9.120 9.120 7.591 1.529 RESID 13 (S): HA 4.320 4.320 4.258 0.062 RESID 13 (S): H 8.150 8.150 8.457 -0.307 RESID 14 (L): HA 4.290 4.290 4.263 0.027 RESID 14 (L): H 7.990 7.990 7.650 0.340 RESID 15 (W): HA 4.390 4.390 4.586 -0.196 RESID 15 (W): H 8.620 8.620 7.567 1.053 RESID 16 (N): HA 4.420 4.420 4.622 -0.202 RESID 16 (N): H 8.460 8.460 8.180 0.280 RESID 17 (W): HA 4.360 4.360 4.374 -0.014 RESID 17 (W): H 8.300 8.300 8.588 -0.288 RESID 18 (F): HA 3.840 3.840 3.860 -0.020 RESID 18 (F): H 9.140 9.140 7.784 1.356 RESID 19 (N): HA 4.200 4.200 4.642 -0.442 RESID 19 (N): H 7.990 7.990 7.813 0.177 RESID 20 (I): HA 3.830 3.830 3.986 -0.156 RESID 20 (I): H 8.450 8.450 7.562 0.888 RESID 21 (T): HA 3.730 3.730 3.791 -0.061 RESID 21 (T): H 7.980 7.980 8.099 -0.119 RESID 22 (N): HA 4.440 4.440 4.831 -0.391 RESID 22 (N): H 7.620 7.620 7.522 0.098 RESID 23 (W): H 7.990 7.990 8.722 -0.732 RESID 24 (L): HA 3.870 3.870 3.670 0.200 RESID 24 (L): H 8.460 8.460 8.549 -0.089 RESID 25 (W): HA 4.200 4.200 4.299 -0.099 RESID 25 (W): H 8.110 8.110 7.838 0.272 RESID 26 (Y): HA 4.090 4.090 4.250 -0.160 RESID 26 (Y): H 7.840 7.840 7.768 0.072 RESID 27 (I): HA 3.730 3.730 3.752 -0.022 RESID 27 (I): H 8.110 8.110 7.564 0.546 N HA C CA CB H RESID 3 (Q): ----- -0.042 ----- ----- ----- -0.194 RESID 4 (E): ----- -0.061 ----- ----- ----- -0.510 RESID 5 (L): ----- -0.098 ----- ----- ----- -0.029 RESID 6 (L): ----- 0.327 ----- ----- ----- -0.172 RESID 7 (E): ----- 0.189 ----- ----- ----- -0.043 RESID 8 (L): ----- -0.016 ----- ----- ----- 0.391 RESID 9 (D): ----- 0.170 ----- ----- ----- 0.621 RESID 10 (K): ----- -0.035 ----- ----- ----- 0.542 RESID 11 (W): ----- 0.008 ----- ----- ----- 0.624 RESID 12 (A): ----- -0.138 ----- ----- -0.626 1.529 RESID 13 (S): ----- 0.062 ----- ----- ----- -0.307 RESID 14 (L): ----- 0.027 ----- ----- ----- 0.340 RESID 15 (W): ----- -0.196 ----- ----- ----- 1.053 RESID 16 (N): ----- -0.202 ----- ----- ----- 0.280 RESID 17 (W): ----- -0.014 ----- ----- ----- -0.288 RESID 18 (F): ----- -0.020 ----- ----- ----- 1.356 RESID 19 (N): ----- -0.442 ----- ----- ----- 0.177 RESID 20 (I): ----- -0.156 ----- ----- ----- 0.888 RESID 21 (T): ----- -0.061 ----- ----- ----- -0.119 RESID 22 (N): ----- -0.391 ----- ----- ----- 0.098 RESID 23 (W): ----- ----- ----- ----- ----- -0.732 RESID 24 (L): ----- 0.200 ----- ----- ----- -0.089 RESID 25 (W): ----- -0.099 ----- ----- ----- 0.272 RESID 26 (Y): ----- -0.160 ----- ----- ----- 0.072 RESID 27 (I): ----- -0.022 ----- ----- ----- 0.546 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 25 Average Difference: 0.061 +/- 0.181 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: 0.626 ppm Count: 1 Average Difference: 0.626 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 25 Average Difference: -0.252 +/- 0.554 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.283 -0.113 RESID 3 (Q): HA 4.040 4.040 3.946 0.094 RESID 3 (Q): H 8.340 8.340 8.317 0.023 RESID 4 (E): HA 4.090 4.090 4.090 -0.000 RESID 4 (E): H 8.090 8.090 8.525 -0.435 RESID 5 (L): HA 4.220 4.220 4.068 0.152 RESID 5 (L): H 7.560 7.560 7.519 0.041 RESID 6 (L): HA 4.180 4.180 3.924 0.256 RESID 6 (L): H 7.910 7.910 7.484 0.426 RESID 7 (E): HA 4.170 4.170 4.019 0.151 RESID 7 (E): H 7.920 7.920 8.159 -0.239 RESID 8 (L): HA 4.300 4.300 4.298 0.002 RESID 8 (L): H 8.170 8.170 7.453 0.717 RESID 9 (D): HA 4.500 4.500 4.366 0.134 RESID 9 (D): H 8.480 8.480 8.488 -0.008 RESID 10 (K): HA 4.090 4.090 4.144 -0.054 RESID 10 (K): H 8.170 8.170 7.602 0.568 RESID 11 (W): HA 4.480 4.480 4.509 -0.029 RESID 11 (W): H 8.330 8.330 7.910 0.420 RESID 12 (A): HA 3.980 3.980 4.236 -0.256 RESID 12 (A): CB 17.600 17.600 18.021 -0.421 RESID 12 (A): H 9.120 9.120 8.373 0.747 RESID 13 (S): HA 4.320 4.320 4.404 -0.084 RESID 13 (S): H 8.150 8.150 7.646 0.504 RESID 14 (L): HA 4.290 4.290 4.167 0.123 RESID 14 (L): H 7.990 7.990 7.469 0.521 RESID 15 (W): HA 4.390 4.390 4.276 0.114 RESID 15 (W): H 8.620 8.620 8.496 0.124 RESID 16 (N): HA 4.420 4.420 4.540 -0.120 RESID 16 (N): H 8.460 8.460 7.803 0.657 RESID 17 (W): HA 4.360 4.360 4.352 0.008 RESID 17 (W): H 8.300 8.300 7.773 0.527 RESID 18 (F): HA 3.840 3.840 3.824 0.016 RESID 18 (F): H 9.140 9.140 8.506 0.634 RESID 19 (N): HA 4.200 4.200 4.579 -0.379 RESID 19 (N): H 7.990 7.990 7.716 0.274 RESID 20 (I): HA 3.830 3.830 3.917 -0.087 RESID 20 (I): H 8.450 8.450 7.451 0.999 RESID 21 (T): HA 3.730 3.730 3.698 0.032 RESID 21 (T): H 7.980 7.980 7.887 0.093 RESID 22 (N): HA 4.440 4.440 4.724 -0.284 RESID 22 (N): H 7.620 7.620 7.451 0.169 RESID 23 (W): H 7.990 7.990 8.410 -0.420 RESID 24 (L): HA 3.870 3.870 3.751 0.119 RESID 24 (L): H 8.460 8.460 8.503 -0.043 RESID 25 (W): HA 4.200 4.200 4.341 -0.141 RESID 25 (W): H 8.110 8.110 7.924 0.186 RESID 26 (Y): HA 4.090 4.090 4.277 -0.187 RESID 26 (Y): H 7.840 7.840 7.747 0.093 RESID 27 (I): HA 3.730 3.730 3.778 -0.048 RESID 27 (I): H 8.110 8.110 7.517 0.593 N HA C CA CB H RESID 3 (Q): ----- 0.094 ----- ----- ----- 0.023 RESID 4 (E): ----- -0.000 ----- ----- ----- -0.435 RESID 5 (L): ----- 0.152 ----- ----- ----- 0.041 RESID 6 (L): ----- 0.256 ----- ----- ----- 0.426 RESID 7 (E): ----- 0.151 ----- ----- ----- -0.239 RESID 8 (L): ----- 0.002 ----- ----- ----- 0.717 RESID 9 (D): ----- 0.134 ----- ----- ----- -0.008 RESID 10 (K): ----- -0.054 ----- ----- ----- 0.568 RESID 11 (W): ----- -0.029 ----- ----- ----- 0.420 RESID 12 (A): ----- -0.256 ----- ----- -0.421 0.747 RESID 13 (S): ----- -0.084 ----- ----- ----- 0.504 RESID 14 (L): ----- 0.123 ----- ----- ----- 0.521 RESID 15 (W): ----- 0.114 ----- ----- ----- 0.124 RESID 16 (N): ----- -0.120 ----- ----- ----- 0.657 RESID 17 (W): ----- 0.008 ----- ----- ----- 0.527 RESID 18 (F): ----- 0.016 ----- ----- ----- 0.634 RESID 19 (N): ----- -0.379 ----- ----- ----- 0.274 RESID 20 (I): ----- -0.087 ----- ----- ----- 0.999 RESID 21 (T): ----- 0.032 ----- ----- ----- 0.093 RESID 22 (N): ----- -0.284 ----- ----- ----- 0.169 RESID 23 (W): ----- ----- ----- ----- ----- -0.420 RESID 24 (L): ----- 0.119 ----- ----- ----- -0.043 RESID 25 (W): ----- -0.141 ----- ----- ----- 0.186 RESID 26 (Y): ----- -0.187 ----- ----- ----- 0.093 RESID 27 (I): ----- -0.048 ----- ----- ----- 0.593 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 25 Average Difference: 0.023 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.421 ppm Count: 1 Average Difference: 0.421 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 25 Average Difference: -0.287 +/- 0.370 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.578 -0.408 RESID 3 (Q): HA 4.040 4.040 4.023 0.017 RESID 3 (Q): H 8.340 8.340 8.690 -0.350 RESID 4 (E): HA 4.090 4.090 4.085 0.005 RESID 4 (E): H 8.090 8.090 8.761 -0.671 RESID 5 (L): HA 4.220 4.220 4.114 0.106 RESID 5 (L): H 7.560 7.560 7.563 -0.003 RESID 6 (L): HA 4.180 4.180 3.857 0.323 RESID 6 (L): H 7.910 7.910 7.473 0.437 RESID 7 (E): HA 4.170 4.170 3.997 0.173 RESID 7 (E): H 7.920 7.920 8.261 -0.341 RESID 8 (L): HA 4.300 4.300 4.284 0.016 RESID 8 (L): H 8.170 8.170 7.555 0.615 RESID 9 (D): HA 4.500 4.500 4.371 0.129 RESID 9 (D): H 8.480 8.480 8.215 0.265 RESID 10 (K): HA 4.090 4.090 4.157 -0.067 RESID 10 (K): H 8.170 8.170 7.882 0.288 RESID 11 (W): HA 4.480 4.480 4.449 0.031 RESID 11 (W): H 8.330 8.330 7.555 0.775 RESID 12 (A): HA 3.980 3.980 4.171 -0.191 RESID 12 (A): CB 17.600 17.600 18.206 -0.606 RESID 12 (A): H 9.120 9.120 8.289 0.831 RESID 13 (S): HA 4.320 4.320 4.222 0.098 RESID 13 (S): H 8.150 8.150 7.784 0.366 RESID 14 (L): HA 4.290 4.290 4.050 0.240 RESID 14 (L): H 7.990 7.990 7.348 0.642 RESID 15 (W): HA 4.390 4.390 4.227 0.163 RESID 15 (W): H 8.620 8.620 7.529 1.091 RESID 16 (N): HA 4.420 4.420 4.534 -0.114 RESID 16 (N): H 8.460 8.460 7.689 0.771 RESID 17 (W): HA 4.360 4.360 4.294 0.066 RESID 17 (W): H 8.300 8.300 8.363 -0.063 RESID 18 (F): HA 3.840 3.840 3.838 0.002 RESID 18 (F): H 9.140 9.140 8.530 0.610 RESID 19 (N): HA 4.200 4.200 4.526 -0.326 RESID 19 (N): H 7.990 7.990 7.698 0.292 RESID 20 (I): HA 3.830 3.830 3.913 -0.083 RESID 20 (I): H 8.450 8.450 7.234 1.216 RESID 21 (T): HA 3.730 3.730 3.582 0.148 RESID 21 (T): H 7.980 7.980 7.761 0.219 RESID 22 (N): HA 4.440 4.440 4.688 -0.248 RESID 22 (N): H 7.620 7.620 7.253 0.367 RESID 23 (W): H 7.990 7.990 8.517 -0.527 RESID 24 (L): HA 3.870 3.870 3.633 0.237 RESID 24 (L): H 8.460 8.460 8.210 0.250 RESID 25 (W): HA 4.200 4.200 4.249 -0.049 RESID 25 (W): H 8.110 8.110 7.671 0.439 RESID 26 (Y): HA 4.090 4.090 4.249 -0.159 RESID 26 (Y): H 7.840 7.840 7.735 0.105 RESID 27 (I): HA 3.730 3.730 3.750 -0.020 RESID 27 (I): H 8.110 8.110 7.539 0.571 N HA C CA CB H RESID 3 (Q): ----- 0.017 ----- ----- ----- -0.350 RESID 4 (E): ----- 0.005 ----- ----- ----- -0.671 RESID 5 (L): ----- 0.106 ----- ----- ----- -0.003 RESID 6 (L): ----- 0.323 ----- ----- ----- 0.437 RESID 7 (E): ----- 0.173 ----- ----- ----- -0.341 RESID 8 (L): ----- 0.016 ----- ----- ----- 0.615 RESID 9 (D): ----- 0.129 ----- ----- ----- 0.265 RESID 10 (K): ----- -0.067 ----- ----- ----- 0.288 RESID 11 (W): ----- 0.031 ----- ----- ----- 0.775 RESID 12 (A): ----- -0.191 ----- ----- -0.606 0.831 RESID 13 (S): ----- 0.098 ----- ----- ----- 0.366 RESID 14 (L): ----- 0.240 ----- ----- ----- 0.642 RESID 15 (W): ----- 0.163 ----- ----- ----- 1.091 RESID 16 (N): ----- -0.114 ----- ----- ----- 0.771 RESID 17 (W): ----- 0.066 ----- ----- ----- -0.063 RESID 18 (F): ----- 0.002 ----- ----- ----- 0.610 RESID 19 (N): ----- -0.326 ----- ----- ----- 0.292 RESID 20 (I): ----- -0.083 ----- ----- ----- 1.216 RESID 21 (T): ----- 0.148 ----- ----- ----- 0.219 RESID 22 (N): ----- -0.248 ----- ----- ----- 0.367 RESID 23 (W): ----- ----- ----- ----- ----- -0.527 RESID 24 (L): ----- 0.237 ----- ----- ----- 0.250 RESID 25 (W): ----- -0.049 ----- ----- ----- 0.439 RESID 26 (Y): ----- -0.159 ----- ----- ----- 0.105 RESID 27 (I): ----- -0.020 ----- ----- ----- 0.571 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 25 Average Difference: -0.004 +/- 0.178 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: 0.606 ppm Count: 1 Average Difference: 0.606 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 25 Average Difference: -0.328 +/- 0.472 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.603 -0.433 RESID 3 (Q): HA 4.040 4.040 3.982 0.058 RESID 3 (Q): H 8.340 8.340 8.937 -0.597 RESID 4 (E): HA 4.090 4.090 4.026 0.064 RESID 4 (E): H 8.090 8.090 8.617 -0.527 RESID 5 (L): HA 4.220 4.220 4.043 0.177 RESID 5 (L): H 7.560 7.560 7.570 -0.010 RESID 6 (L): HA 4.180 4.180 3.877 0.303 RESID 6 (L): H 7.910 7.910 7.743 0.167 RESID 7 (E): HA 4.170 4.170 3.944 0.226 RESID 7 (E): H 7.920 7.920 8.049 -0.129 RESID 8 (L): HA 4.300 4.300 4.109 0.191 RESID 8 (L): H 8.170 8.170 7.450 0.720 RESID 9 (D): HA 4.500 4.500 4.301 0.199 RESID 9 (D): H 8.480 8.480 8.437 0.043 RESID 10 (K): HA 4.090 4.090 4.163 -0.073 RESID 10 (K): H 8.170 8.170 7.471 0.699 RESID 11 (W): HA 4.480 4.480 4.459 0.021 RESID 11 (W): H 8.330 8.330 7.736 0.594 RESID 12 (A): HA 3.980 3.980 4.060 -0.080 RESID 12 (A): CB 17.600 17.600 18.124 -0.524 RESID 12 (A): H 9.120 9.120 8.843 0.277 RESID 13 (S): HA 4.320 4.320 4.162 0.158 RESID 13 (S): H 8.150 8.150 7.722 0.428 RESID 14 (L): HA 4.290 4.290 4.146 0.144 RESID 14 (L): H 7.990 7.990 7.718 0.272 RESID 15 (W): HA 4.390 4.390 4.197 0.193 RESID 15 (W): H 8.620 8.620 8.697 -0.077 RESID 16 (N): HA 4.420 4.420 4.537 -0.117 RESID 16 (N): H 8.460 8.460 8.626 -0.166 RESID 17 (W): HA 4.360 4.360 4.301 0.059 RESID 17 (W): H 8.300 8.300 8.358 -0.058 RESID 18 (F): HA 3.840 3.840 3.700 0.140 RESID 18 (F): H 9.140 9.140 8.584 0.556 RESID 19 (N): HA 4.200 4.200 4.337 -0.137 RESID 19 (N): H 7.990 7.990 7.693 0.297 RESID 20 (I): HA 3.830 3.830 3.831 -0.001 RESID 20 (I): H 8.450 8.450 7.559 0.891 RESID 21 (T): HA 3.730 3.730 3.552 0.178 RESID 21 (T): H 7.980 7.980 7.990 -0.010 RESID 22 (N): HA 4.440 4.440 4.496 -0.056 RESID 22 (N): H 7.620 7.620 7.323 0.297 RESID 23 (W): H 7.990 7.990 8.372 -0.382 RESID 24 (L): HA 3.870 3.870 3.718 0.152 RESID 24 (L): H 8.460 8.460 8.254 0.206 RESID 25 (W): HA 4.200 4.200 4.281 -0.081 RESID 25 (W): H 8.110 8.110 7.891 0.219 RESID 26 (Y): HA 4.090 4.090 4.229 -0.139 RESID 26 (Y): H 7.840 7.840 7.655 0.185 RESID 27 (I): HA 3.730 3.730 3.636 0.094 RESID 27 (I): H 8.110 8.110 7.684 0.426 N HA C CA CB H RESID 3 (Q): ----- 0.058 ----- ----- ----- -0.597 RESID 4 (E): ----- 0.064 ----- ----- ----- -0.527 RESID 5 (L): ----- 0.177 ----- ----- ----- -0.010 RESID 6 (L): ----- 0.303 ----- ----- ----- 0.167 RESID 7 (E): ----- 0.226 ----- ----- ----- -0.129 RESID 8 (L): ----- 0.191 ----- ----- ----- 0.720 RESID 9 (D): ----- 0.199 ----- ----- ----- 0.043 RESID 10 (K): ----- -0.073 ----- ----- ----- 0.699 RESID 11 (W): ----- 0.021 ----- ----- ----- 0.594 RESID 12 (A): ----- -0.080 ----- ----- -0.524 0.277 RESID 13 (S): ----- 0.158 ----- ----- ----- 0.428 RESID 14 (L): ----- 0.144 ----- ----- ----- 0.272 RESID 15 (W): ----- 0.193 ----- ----- ----- -0.077 RESID 16 (N): ----- -0.117 ----- ----- ----- -0.166 RESID 17 (W): ----- 0.059 ----- ----- ----- -0.058 RESID 18 (F): ----- 0.140 ----- ----- ----- 0.556 RESID 19 (N): ----- -0.137 ----- ----- ----- 0.297 RESID 20 (I): ----- -0.001 ----- ----- ----- 0.891 RESID 21 (T): ----- 0.178 ----- ----- ----- -0.010 RESID 22 (N): ----- -0.056 ----- ----- ----- 0.297 RESID 23 (W): ----- ----- ----- ----- ----- -0.382 RESID 24 (L): ----- 0.152 ----- ----- ----- 0.206 RESID 25 (W): ----- -0.081 ----- ----- ----- 0.219 RESID 26 (Y): ----- -0.139 ----- ----- ----- 0.185 RESID 27 (I): ----- 0.094 ----- ----- ----- 0.426 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 25 Average Difference: -0.050 +/- 0.162 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: 0.407 ppm Count: 25 Average Difference: -0.173 +/- 0.376 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.426 -0.256 RESID 3 (Q): HA 4.040 4.040 4.073 -0.033 RESID 3 (Q): H 8.340 8.340 8.529 -0.189 RESID 4 (E): HA 4.090 4.090 4.122 -0.032 RESID 4 (E): H 8.090 8.090 8.592 -0.502 RESID 5 (L): HA 4.220 4.220 4.207 0.013 RESID 5 (L): H 7.560 7.560 7.591 -0.031 RESID 6 (L): HA 4.180 4.180 3.869 0.310 RESID 6 (L): H 7.910 7.910 8.326 -0.416 RESID 7 (E): HA 4.170 4.170 3.903 0.267 RESID 7 (E): H 7.920 7.920 7.783 0.137 RESID 8 (L): HA 4.300 4.300 4.350 -0.050 RESID 8 (L): H 8.170 8.170 7.635 0.535 RESID 9 (D): HA 4.500 4.500 4.297 0.203 RESID 9 (D): H 8.480 8.480 8.035 0.445 RESID 10 (K): HA 4.090 4.090 3.838 0.252 RESID 10 (K): H 8.170 8.170 7.649 0.521 RESID 11 (W): HA 4.480 4.480 4.420 0.060 RESID 11 (W): H 8.330 8.330 7.315 1.015 RESID 12 (A): HA 3.980 3.980 4.043 -0.063 RESID 12 (A): CB 17.600 17.600 17.993 -0.393 RESID 12 (A): H 9.120 9.120 7.741 1.379 RESID 13 (S): HA 4.320 4.320 4.286 0.034 RESID 13 (S): H 8.150 8.150 8.103 0.047 RESID 14 (L): HA 4.290 4.290 4.215 0.075 RESID 14 (L): H 7.990 7.990 8.148 -0.158 RESID 15 (W): HA 4.390 4.390 4.383 0.007 RESID 15 (W): H 8.620 8.620 7.881 0.739 RESID 16 (N): HA 4.420 4.420 4.578 -0.158 RESID 16 (N): H 8.460 8.460 7.848 0.612 RESID 17 (W): HA 4.360 4.360 4.340 0.020 RESID 17 (W): H 8.300 8.300 8.045 0.255 RESID 18 (F): HA 3.840 3.840 3.897 -0.057 RESID 18 (F): H 9.140 9.140 8.188 0.952 RESID 19 (N): HA 4.200 4.200 4.527 -0.327 RESID 19 (N): H 7.990 7.990 7.754 0.236 RESID 20 (I): HA 3.830 3.830 3.921 -0.091 RESID 20 (I): H 8.450 8.450 7.514 0.936 RESID 21 (T): HA 3.730 3.730 3.612 0.118 RESID 21 (T): H 7.980 7.980 7.894 0.086 RESID 22 (N): HA 4.440 4.440 4.672 -0.232 RESID 22 (N): H 7.620 7.620 7.416 0.204 RESID 23 (W): H 7.990 7.990 8.618 -0.628 RESID 24 (L): HA 3.870 3.870 3.595 0.275 RESID 24 (L): H 8.460 8.460 8.425 0.035 RESID 25 (W): HA 4.200 4.200 4.237 -0.037 RESID 25 (W): H 8.110 8.110 7.708 0.402 RESID 26 (Y): HA 4.090 4.090 4.233 -0.143 RESID 26 (Y): H 7.840 7.840 7.721 0.119 RESID 27 (I): HA 3.730 3.730 3.808 -0.078 RESID 27 (I): H 8.110 8.110 7.455 0.655 N HA C CA CB H RESID 3 (Q): ----- -0.033 ----- ----- ----- -0.189 RESID 4 (E): ----- -0.032 ----- ----- ----- -0.502 RESID 5 (L): ----- 0.013 ----- ----- ----- -0.031 RESID 6 (L): ----- 0.310 ----- ----- ----- -0.416 RESID 7 (E): ----- 0.267 ----- ----- ----- 0.137 RESID 8 (L): ----- -0.050 ----- ----- ----- 0.535 RESID 9 (D): ----- 0.203 ----- ----- ----- 0.445 RESID 10 (K): ----- 0.252 ----- ----- ----- 0.521 RESID 11 (W): ----- 0.060 ----- ----- ----- 1.015 RESID 12 (A): ----- -0.063 ----- ----- -0.393 1.379 RESID 13 (S): ----- 0.034 ----- ----- ----- 0.047 RESID 14 (L): ----- 0.075 ----- ----- ----- -0.158 RESID 15 (W): ----- 0.007 ----- ----- ----- 0.739 RESID 16 (N): ----- -0.158 ----- ----- ----- 0.612 RESID 17 (W): ----- 0.020 ----- ----- ----- 0.255 RESID 18 (F): ----- -0.057 ----- ----- ----- 0.952 RESID 19 (N): ----- -0.327 ----- ----- ----- 0.236 RESID 20 (I): ----- -0.091 ----- ----- ----- 0.936 RESID 21 (T): ----- 0.118 ----- ----- ----- 0.086 RESID 22 (N): ----- -0.232 ----- ----- ----- 0.204 RESID 23 (W): ----- ----- ----- ----- ----- -0.628 RESID 24 (L): ----- 0.275 ----- ----- ----- 0.035 RESID 25 (W): ----- -0.037 ----- ----- ----- 0.402 RESID 26 (Y): ----- -0.143 ----- ----- ----- 0.119 RESID 27 (I): ----- -0.078 ----- ----- ----- 0.655 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 25 Average Difference: -0.003 +/- 0.167 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: 0.393 ppm Count: 1 Average Difference: 0.393 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 25 Average Difference: -0.295 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.367 -0.197 RESID 3 (Q): HA 4.040 4.040 3.931 0.109 RESID 3 (Q): H 8.340 8.340 8.603 -0.263 RESID 4 (E): HA 4.090 4.090 4.189 -0.099 RESID 4 (E): H 8.090 8.090 8.514 -0.424 RESID 5 (L): HA 4.220 4.220 4.232 -0.012 RESID 5 (L): H 7.560 7.560 7.623 -0.063 RESID 6 (L): HA 4.180 4.180 3.967 0.213 RESID 6 (L): H 7.910 7.910 7.728 0.182 RESID 7 (E): HA 4.170 4.170 4.079 0.091 RESID 7 (E): H 7.920 7.920 7.865 0.055 RESID 8 (L): HA 4.300 4.300 4.274 0.026 RESID 8 (L): H 8.170 8.170 7.675 0.495 RESID 9 (D): HA 4.500 4.500 4.339 0.161 RESID 9 (D): H 8.480 8.480 8.464 0.016 RESID 10 (K): HA 4.090 4.090 4.099 -0.009 RESID 10 (K): H 8.170 8.170 7.520 0.650 RESID 11 (W): HA 4.480 4.480 4.393 0.087 RESID 11 (W): H 8.330 8.330 7.797 0.533 RESID 12 (A): HA 3.980 3.980 4.190 -0.210 RESID 12 (A): CB 17.600 17.600 18.217 -0.617 RESID 12 (A): H 9.120 9.120 8.743 0.377 RESID 13 (S): HA 4.320 4.320 4.344 -0.024 RESID 13 (S): H 8.150 8.150 7.811 0.339 RESID 14 (L): HA 4.290 4.290 4.223 0.067 RESID 14 (L): H 7.990 7.990 7.330 0.660 RESID 15 (W): HA 4.390 4.390 4.274 0.116 RESID 15 (W): H 8.620 8.620 8.732 -0.112 RESID 16 (N): HA 4.420 4.420 4.527 -0.107 RESID 16 (N): H 8.460 8.460 7.849 0.611 RESID 17 (W): HA 4.360 4.360 4.331 0.029 RESID 17 (W): H 8.300 8.300 7.800 0.500 RESID 18 (F): HA 3.840 3.840 3.841 -0.001 RESID 18 (F): H 9.140 9.140 8.843 0.297 RESID 19 (N): HA 4.200 4.200 4.627 -0.427 RESID 19 (N): H 7.990 7.990 7.736 0.254 RESID 20 (I): HA 3.830 3.830 3.995 -0.165 RESID 20 (I): H 8.450 8.450 7.341 1.109 RESID 21 (T): HA 3.730 3.730 3.624 0.106 RESID 21 (T): H 7.980 7.980 7.730 0.250 RESID 22 (N): HA 4.440 4.440 4.783 -0.343 RESID 22 (N): H 7.620 7.620 7.420 0.200 RESID 23 (W): H 7.990 7.990 8.593 -0.603 RESID 24 (L): HA 3.870 3.870 3.575 0.295 RESID 24 (L): H 8.460 8.460 8.242 0.218 RESID 25 (W): HA 4.200 4.200 4.358 -0.158 RESID 25 (W): H 8.110 8.110 7.539 0.571 RESID 26 (Y): HA 4.090 4.090 4.250 -0.160 RESID 26 (Y): H 7.840 7.840 7.717 0.123 RESID 27 (I): HA 3.730 3.730 3.737 -0.007 RESID 27 (I): H 8.110 8.110 7.521 0.589 N HA C CA CB H RESID 3 (Q): ----- 0.109 ----- ----- ----- -0.263 RESID 4 (E): ----- -0.099 ----- ----- ----- -0.424 RESID 5 (L): ----- -0.012 ----- ----- ----- -0.063 RESID 6 (L): ----- 0.213 ----- ----- ----- 0.182 RESID 7 (E): ----- 0.091 ----- ----- ----- 0.055 RESID 8 (L): ----- 0.026 ----- ----- ----- 0.495 RESID 9 (D): ----- 0.161 ----- ----- ----- 0.016 RESID 10 (K): ----- -0.009 ----- ----- ----- 0.650 RESID 11 (W): ----- 0.087 ----- ----- ----- 0.533 RESID 12 (A): ----- -0.210 ----- ----- -0.617 0.377 RESID 13 (S): ----- -0.024 ----- ----- ----- 0.339 RESID 14 (L): ----- 0.067 ----- ----- ----- 0.660 RESID 15 (W): ----- 0.116 ----- ----- ----- -0.112 RESID 16 (N): ----- -0.107 ----- ----- ----- 0.611 RESID 17 (W): ----- 0.029 ----- ----- ----- 0.500 RESID 18 (F): ----- -0.001 ----- ----- ----- 0.297 RESID 19 (N): ----- -0.427 ----- ----- ----- 0.254 RESID 20 (I): ----- -0.165 ----- ----- ----- 1.109 RESID 21 (T): ----- 0.106 ----- ----- ----- 0.250 RESID 22 (N): ----- -0.343 ----- ----- ----- 0.200 RESID 23 (W): ----- ----- ----- ----- ----- -0.603 RESID 24 (L): ----- 0.295 ----- ----- ----- 0.218 RESID 25 (W): ----- -0.158 ----- ----- ----- 0.571 RESID 26 (Y): ----- -0.160 ----- ----- ----- 0.123 RESID 27 (I): ----- -0.007 ----- ----- ----- 0.589 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 25 Average Difference: 0.025 +/- 0.169 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: 0.617 ppm Count: 1 Average Difference: 0.617 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 25 Average Difference: -0.263 +/- 0.378 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.170 4.170 4.527 -0.357 RESID 3 (Q): HA 4.040 4.040 4.013 0.027 RESID 3 (Q): H 8.340 8.340 8.712 -0.372 RESID 4 (E): HA 4.090 4.090 4.126 -0.036 RESID 4 (E): H 8.090 8.090 8.656 -0.566 RESID 5 (L): HA 4.220 4.220 4.177 0.043 RESID 5 (L): H 7.560 7.560 7.458 0.102 RESID 6 (L): HA 4.180 4.180 3.886 0.294 RESID 6 (L): H 7.910 7.910 7.674 0.236 RESID 7 (E): HA 4.170 4.170 4.018 0.152 RESID 7 (E): H 7.920 7.920 7.782 0.139 RESID 8 (L): HA 4.300 4.300 4.327 -0.027 RESID 8 (L): H 8.170 8.170 7.679 0.491 RESID 9 (D): HA 4.500 4.500 4.285 0.215 RESID 9 (D): H 8.480 8.480 8.438 0.042 RESID 10 (K): HA 4.090 4.090 4.007 0.083 RESID 10 (K): H 8.170 8.170 7.605 0.565 RESID 11 (W): HA 4.480 4.480 4.445 0.035 RESID 11 (W): H 8.330 8.330 7.592 0.738 RESID 12 (A): HA 3.980 3.980 4.040 -0.060 RESID 12 (A): CB 17.600 17.600 18.011 -0.411 RESID 12 (A): H 9.120 9.120 8.779 0.341 RESID 13 (S): HA 4.320 4.320 4.143 0.177 RESID 13 (S): H 8.150 8.150 8.320 -0.170 RESID 14 (L): HA 4.290 4.290 4.186 0.104 RESID 14 (L): H 7.990 7.990 7.699 0.291 RESID 15 (W): HA 4.390 4.390 4.319 0.071 RESID 15 (W): H 8.620 8.620 8.699 -0.079 RESID 16 (N): HA 4.420 4.420 4.509 -0.089 RESID 16 (N): H 8.460 8.460 8.406 0.054 RESID 17 (W): HA 4.360 4.360 4.349 0.011 RESID 17 (W): H 8.300 8.300 8.711 -0.411 RESID 18 (F): HA 3.840 3.840 3.807 0.033 RESID 18 (F): H 9.140 9.140 8.436 0.704 RESID 19 (N): HA 4.200 4.200 4.269 -0.069 RESID 19 (N): H 7.990 7.990 7.623 0.367 RESID 20 (I): HA 3.830 3.830 3.863 -0.033 RESID 20 (I): H 8.450 8.450 7.368 1.082 RESID 21 (T): HA 3.730 3.730 3.773 -0.043 RESID 21 (T): H 7.980 7.980 7.733 0.247 RESID 22 (N): HA 4.440 4.440 4.696 -0.256 RESID 22 (N): H 7.620 7.620 7.347 0.273 RESID 23 (W): H 7.990 7.990 8.467 -0.477 RESID 24 (L): HA 3.870 3.870 3.646 0.224 RESID 24 (L): H 8.460 8.460 8.081 0.379 RESID 25 (W): HA 4.200 4.200 4.304 -0.104 RESID 25 (W): H 8.110 8.110 7.784 0.326 RESID 26 (Y): HA 4.090 4.090 4.217 -0.127 RESID 26 (Y): H 7.840 7.840 7.643 0.197 RESID 27 (I): HA 3.730 3.730 3.660 0.070 RESID 27 (I): H 8.110 8.110 7.644 0.466 N HA C CA CB H RESID 3 (Q): ----- 0.027 ----- ----- ----- -0.372 RESID 4 (E): ----- -0.036 ----- ----- ----- -0.566 RESID 5 (L): ----- 0.043 ----- ----- ----- 0.102 RESID 6 (L): ----- 0.294 ----- ----- ----- 0.236 RESID 7 (E): ----- 0.152 ----- ----- ----- 0.139 RESID 8 (L): ----- -0.027 ----- ----- ----- 0.491 RESID 9 (D): ----- 0.215 ----- ----- ----- 0.042 RESID 10 (K): ----- 0.083 ----- ----- ----- 0.565 RESID 11 (W): ----- 0.035 ----- ----- ----- 0.738 RESID 12 (A): ----- -0.060 ----- ----- -0.411 0.341 RESID 13 (S): ----- 0.177 ----- ----- ----- -0.170 RESID 14 (L): ----- 0.104 ----- ----- ----- 0.291 RESID 15 (W): ----- 0.071 ----- ----- ----- -0.079 RESID 16 (N): ----- -0.089 ----- ----- ----- 0.054 RESID 17 (W): ----- 0.011 ----- ----- ----- -0.411 RESID 18 (F): ----- 0.033 ----- ----- ----- 0.704 RESID 19 (N): ----- -0.069 ----- ----- ----- 0.367 RESID 20 (I): ----- -0.033 ----- ----- ----- 1.082 RESID 21 (T): ----- -0.043 ----- ----- ----- 0.247 RESID 22 (N): ----- -0.256 ----- ----- ----- 0.273 RESID 23 (W): ----- ----- ----- ----- ----- -0.477 RESID 24 (L): ----- 0.224 ----- ----- ----- 0.379 RESID 25 (W): ----- -0.104 ----- ----- ----- 0.326 RESID 26 (Y): ----- -0.127 ----- ----- ----- 0.197 RESID 27 (I): ----- 0.070 ----- ----- ----- 0.466 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 25 Average Difference: -0.014 +/- 0.145 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: 0.435 ppm Count: 25 Average Difference: -0.199 +/- 0.395 ppm