For BMRB entry 17876: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.645 -0.138 RESID 2 (S): H 8.592 8.592 8.467 0.125 RESID 3 (G): H 8.357 8.357 8.630 -0.273 RESID 4 (C): HA 4.800 4.800 4.588 0.212 RESID 4 (C): H 8.340 8.340 7.615 0.725 RESID 5 (M): HA 4.747 4.747 4.879 -0.132 RESID 5 (M): H 8.483 8.483 8.511 -0.028 RESID 7 (E): HA 4.003 4.003 4.118 -0.115 RESID 7 (E): H 8.988 8.988 8.899 0.089 RESID 8 (Y): HA 4.190 4.190 4.219 -0.029 RESID 8 (Y): H 7.176 7.176 7.656 -0.480 RESID 9 (C): HA 4.156 4.156 3.853 0.303 RESID 9 (C): H 7.900 7.900 7.828 0.072 RESID 10 (A): HA 4.022 4.022 4.361 -0.339 RESID 10 (A): H 8.475 8.475 8.142 0.333 RESID 11 (G): H 7.244 7.244 7.901 -0.657 RESID 12 (Q): HA 4.119 4.119 4.412 -0.293 RESID 12 (Q): H 7.457 7.457 7.488 -0.031 RESID 13 (C): HA 4.952 4.952 4.562 0.390 RESID 13 (C): H 7.630 7.630 8.075 -0.445 RESID 14 (R): HA 4.432 4.432 4.345 0.087 RESID 14 (R): H 8.725 8.725 8.515 0.210 RESID 15 (G): H 8.405 8.405 8.714 -0.309 RESID 16 (K): HA 3.839 3.839 4.567 -0.728 RESID 16 (K): H 8.243 8.243 8.081 0.162 RESID 17 (V): HA 3.752 3.752 3.712 0.040 RESID 17 (V): H 7.990 7.990 8.061 -0.071 RESID 18 (S): HA 4.183 4.183 4.133 0.050 RESID 18 (S): H 8.323 8.323 8.280 0.043 RESID 19 (Q): HA 3.563 3.563 3.969 -0.406 RESID 19 (Q): H 8.281 8.281 8.033 0.248 RESID 20 (D): HA 4.391 4.391 4.436 -0.045 RESID 20 (D): H 8.737 8.737 8.121 0.616 RESID 21 (Y): HA 4.161 4.161 4.334 -0.173 RESID 21 (Y): H 7.999 7.999 8.036 -0.037 RESID 22 (C): HA 4.430 4.430 4.243 0.187 RESID 22 (C): H 8.545 8.545 7.875 0.670 RESID 23 (L): HA 4.054 4.054 3.899 0.155 RESID 23 (L): H 8.217 8.217 8.574 -0.357 RESID 24 (K): HA 4.318 4.318 4.099 0.219 RESID 24 (K): H 6.849 6.849 7.915 -1.066 RESID 25 (N): HA 4.687 4.687 4.830 -0.143 RESID 25 (N): H 8.082 8.082 8.041 0.041 RESID 26 (C): HA 4.443 4.443 4.265 0.178 RESID 26 (C): H 9.940 9.940 8.173 1.767 RESID 27 (R): HA 4.669 4.669 4.382 0.287 RESID 27 (R): H 7.238 7.238 7.219 0.019 RESID 28 (C): HA 4.802 4.802 4.702 0.100 RESID 28 (C): H 8.568 8.568 8.319 0.249 RESID 29 (I): HA 3.510 3.510 4.528 -1.018 RESID 29 (I): H 7.528 7.528 8.863 -1.335 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.273 RESID 4 (C): ----- 0.212 ----- ----- ----- 0.725 RESID 5 (M): ----- -0.132 ----- ----- ----- -0.028 RESID 7 (E): ----- -0.115 ----- ----- ----- 0.089 RESID 8 (Y): ----- -0.029 ----- ----- ----- -0.480 RESID 9 (C): ----- 0.303 ----- ----- ----- 0.072 RESID 10 (A): ----- -0.339 ----- ----- ----- 0.333 RESID 11 (G): ----- ----- ----- ----- ----- -0.657 RESID 12 (Q): ----- -0.293 ----- ----- ----- -0.031 RESID 13 (C): ----- 0.390 ----- ----- ----- -0.445 RESID 14 (R): ----- 0.087 ----- ----- ----- 0.210 RESID 15 (G): ----- ----- ----- ----- ----- -0.309 RESID 16 (K): ----- -0.728 ----- ----- ----- 0.162 RESID 17 (V): ----- 0.040 ----- ----- ----- -0.071 RESID 18 (S): ----- 0.050 ----- ----- ----- 0.043 RESID 19 (Q): ----- -0.406 ----- ----- ----- 0.248 RESID 20 (D): ----- -0.045 ----- ----- ----- 0.616 RESID 21 (Y): ----- -0.173 ----- ----- ----- -0.037 RESID 22 (C): ----- 0.187 ----- ----- ----- 0.670 RESID 23 (L): ----- 0.155 ----- ----- ----- -0.357 RESID 24 (K): ----- 0.219 ----- ----- ----- -1.066 RESID 25 (N): ----- -0.143 ----- ----- ----- 0.041 RESID 26 (C): ----- 0.178 ----- ----- ----- 1.767 RESID 27 (R): ----- 0.287 ----- ----- ----- 0.019 RESID 28 (C): ----- 0.100 ----- ----- ----- 0.249 RESID 29 (I): ----- -1.018 ----- ----- ----- -1.335 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 30 Average Difference: 0.007 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 27 Average Difference: -0.010 +/- 0.585 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.815 -0.308 RESID 2 (S): H 8.592 8.592 9.117 -0.525 RESID 3 (G): H 8.357 8.357 7.566 0.791 RESID 4 (C): HA 4.800 4.800 4.637 0.163 RESID 4 (C): H 8.340 8.340 8.723 -0.383 RESID 5 (M): HA 4.747 4.747 4.639 0.108 RESID 5 (M): H 8.483 8.483 8.110 0.373 RESID 7 (E): HA 4.003 4.003 4.106 -0.103 RESID 7 (E): H 8.988 8.988 9.009 -0.021 RESID 8 (Y): HA 4.190 4.190 4.352 -0.162 RESID 8 (Y): H 7.176 7.176 7.753 -0.577 RESID 9 (C): HA 4.156 4.156 3.876 0.280 RESID 9 (C): H 7.900 7.900 8.506 -0.606 RESID 10 (A): HA 4.022 4.022 4.597 -0.575 RESID 10 (A): H 8.475 8.475 8.364 0.111 RESID 11 (G): H 7.244 7.244 7.566 -0.322 RESID 12 (Q): HA 4.119 4.119 4.397 -0.278 RESID 12 (Q): H 7.457 7.457 7.872 -0.415 RESID 13 (C): HA 4.952 4.952 4.694 0.258 RESID 13 (C): H 7.630 7.630 7.728 -0.098 RESID 14 (R): HA 4.432 4.432 4.448 -0.016 RESID 14 (R): H 8.725 8.725 8.749 -0.024 RESID 15 (G): H 8.405 8.405 8.472 -0.067 RESID 16 (K): HA 3.839 3.839 4.576 -0.737 RESID 16 (K): H 8.243 8.243 8.053 0.190 RESID 17 (V): HA 3.752 3.752 3.838 -0.086 RESID 17 (V): H 7.990 7.990 8.318 -0.328 RESID 18 (S): HA 4.183 4.183 4.027 0.156 RESID 18 (S): H 8.323 8.323 8.509 -0.186 RESID 19 (Q): HA 3.563 3.563 4.016 -0.453 RESID 19 (Q): H 8.281 8.281 8.308 -0.027 RESID 20 (D): HA 4.391 4.391 4.486 -0.095 RESID 20 (D): H 8.737 8.737 8.084 0.653 RESID 21 (Y): HA 4.161 4.161 4.254 -0.093 RESID 21 (Y): H 7.999 7.999 8.401 -0.402 RESID 22 (C): HA 4.430 4.430 4.264 0.166 RESID 22 (C): H 8.545 8.545 8.190 0.355 RESID 23 (L): HA 4.054 4.054 4.169 -0.115 RESID 23 (L): H 8.217 8.217 7.328 0.889 RESID 24 (K): HA 4.318 4.318 4.231 0.087 RESID 24 (K): H 6.849 6.849 7.534 -0.685 RESID 25 (N): HA 4.687 4.687 4.796 -0.109 RESID 25 (N): H 8.082 8.082 8.114 -0.032 RESID 26 (C): HA 4.443 4.443 4.223 0.220 RESID 26 (C): H 9.940 9.940 7.807 2.133 RESID 27 (R): HA 4.669 4.669 4.655 0.014 RESID 27 (R): H 7.238 7.238 7.419 -0.181 RESID 28 (C): HA 4.802 4.802 5.063 -0.261 RESID 28 (C): H 8.568 8.568 8.548 0.020 RESID 29 (I): HA 3.510 3.510 3.850 -0.340 RESID 29 (I): H 7.528 7.528 8.597 -1.069 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.791 RESID 4 (C): ----- 0.163 ----- ----- ----- -0.383 RESID 5 (M): ----- 0.108 ----- ----- ----- 0.373 RESID 7 (E): ----- -0.103 ----- ----- ----- -0.021 RESID 8 (Y): ----- -0.162 ----- ----- ----- -0.577 RESID 9 (C): ----- 0.280 ----- ----- ----- -0.606 RESID 10 (A): ----- -0.575 ----- ----- ----- 0.111 RESID 11 (G): ----- ----- ----- ----- ----- -0.322 RESID 12 (Q): ----- -0.278 ----- ----- ----- -0.415 RESID 13 (C): ----- 0.258 ----- ----- ----- -0.098 RESID 14 (R): ----- -0.016 ----- ----- ----- -0.024 RESID 15 (G): ----- ----- ----- ----- ----- -0.067 RESID 16 (K): ----- -0.737 ----- ----- ----- 0.190 RESID 17 (V): ----- -0.086 ----- ----- ----- -0.328 RESID 18 (S): ----- 0.156 ----- ----- ----- -0.186 RESID 19 (Q): ----- -0.453 ----- ----- ----- -0.027 RESID 20 (D): ----- -0.095 ----- ----- ----- 0.653 RESID 21 (Y): ----- -0.093 ----- ----- ----- -0.402 RESID 22 (C): ----- 0.166 ----- ----- ----- 0.355 RESID 23 (L): ----- -0.115 ----- ----- ----- 0.889 RESID 24 (K): ----- 0.087 ----- ----- ----- -0.685 RESID 25 (N): ----- -0.109 ----- ----- ----- -0.032 RESID 26 (C): ----- 0.220 ----- ----- ----- 2.133 RESID 27 (R): ----- 0.014 ----- ----- ----- -0.181 RESID 28 (C): ----- -0.261 ----- ----- ----- 0.020 RESID 29 (I): ----- -0.340 ----- ----- ----- -1.069 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: 30 Average Difference: 0.038 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 27 Average Difference: 0.016 +/- 0.622 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.355 0.152 RESID 2 (S): H 8.592 8.592 8.433 0.159 RESID 3 (G): H 8.357 8.357 8.781 -0.424 RESID 4 (C): HA 4.800 4.800 4.938 -0.138 RESID 4 (C): H 8.340 8.340 7.949 0.391 RESID 5 (M): HA 4.747 4.747 4.509 0.238 RESID 5 (M): H 8.483 8.483 8.137 0.346 RESID 7 (E): HA 4.003 4.003 4.126 -0.123 RESID 7 (E): H 8.988 8.988 8.904 0.084 RESID 8 (Y): HA 4.190 4.190 4.528 -0.338 RESID 8 (Y): H 7.176 7.176 7.711 -0.535 RESID 9 (C): HA 4.156 4.156 4.053 0.103 RESID 9 (C): H 7.900 7.900 8.638 -0.738 RESID 10 (A): HA 4.022 4.022 4.608 -0.586 RESID 10 (A): H 8.475 8.475 8.081 0.394 RESID 11 (G): H 7.244 7.244 7.644 -0.400 RESID 12 (Q): HA 4.119 4.119 4.343 -0.224 RESID 12 (Q): H 7.457 7.457 7.498 -0.041 RESID 13 (C): HA 4.952 4.952 4.654 0.298 RESID 13 (C): H 7.630 7.630 8.054 -0.424 RESID 14 (R): HA 4.432 4.432 4.519 -0.087 RESID 14 (R): H 8.725 8.725 8.666 0.059 RESID 15 (G): H 8.405 8.405 8.629 -0.224 RESID 16 (K): HA 3.839 3.839 4.504 -0.665 RESID 16 (K): H 8.243 8.243 8.310 -0.067 RESID 17 (V): HA 3.752 3.752 3.865 -0.113 RESID 17 (V): H 7.990 7.990 8.348 -0.358 RESID 18 (S): HA 4.183 4.183 4.013 0.170 RESID 18 (S): H 8.323 8.323 8.672 -0.349 RESID 19 (Q): HA 3.563 3.563 4.127 -0.564 RESID 19 (Q): H 8.281 8.281 8.429 -0.148 RESID 20 (D): HA 4.391 4.391 4.549 -0.158 RESID 20 (D): H 8.737 8.737 7.700 1.037 RESID 21 (Y): HA 4.161 4.161 4.134 0.027 RESID 21 (Y): H 7.999 7.999 8.373 -0.374 RESID 22 (C): HA 4.430 4.430 4.421 0.009 RESID 22 (C): H 8.545 8.545 8.153 0.392 RESID 23 (L): HA 4.054 4.054 4.376 -0.322 RESID 23 (L): H 8.217 8.217 7.678 0.539 RESID 24 (K): HA 4.318 4.318 4.276 0.042 RESID 24 (K): H 6.849 6.849 7.420 -0.571 RESID 25 (N): HA 4.687 4.687 4.750 -0.063 RESID 25 (N): H 8.082 8.082 7.880 0.202 RESID 26 (C): HA 4.443 4.443 4.339 0.104 RESID 26 (C): H 9.940 9.940 7.892 2.048 RESID 27 (R): HA 4.669 4.669 4.704 -0.035 RESID 27 (R): H 7.238 7.238 7.896 -0.658 RESID 28 (C): HA 4.802 4.802 4.620 0.182 RESID 28 (C): H 8.568 8.568 8.465 0.103 RESID 29 (I): HA 3.510 3.510 2.332 1.178 RESID 29 (I): H 7.528 7.528 8.348 -0.820 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.424 RESID 4 (C): ----- -0.138 ----- ----- ----- 0.391 RESID 5 (M): ----- 0.238 ----- ----- ----- 0.346 RESID 7 (E): ----- -0.123 ----- ----- ----- 0.084 RESID 8 (Y): ----- -0.338 ----- ----- ----- -0.535 RESID 9 (C): ----- 0.103 ----- ----- ----- -0.738 RESID 10 (A): ----- -0.586 ----- ----- ----- 0.394 RESID 11 (G): ----- ----- ----- ----- ----- -0.400 RESID 12 (Q): ----- -0.224 ----- ----- ----- -0.041 RESID 13 (C): ----- 0.298 ----- ----- ----- -0.424 RESID 14 (R): ----- -0.087 ----- ----- ----- 0.059 RESID 15 (G): ----- ----- ----- ----- ----- -0.224 RESID 16 (K): ----- -0.665 ----- ----- ----- -0.067 RESID 17 (V): ----- -0.113 ----- ----- ----- -0.358 RESID 18 (S): ----- 0.170 ----- ----- ----- -0.349 RESID 19 (Q): ----- -0.564 ----- ----- ----- -0.148 RESID 20 (D): ----- -0.158 ----- ----- ----- 1.037 RESID 21 (Y): ----- 0.027 ----- ----- ----- -0.374 RESID 22 (C): ----- 0.009 ----- ----- ----- 0.392 RESID 23 (L): ----- -0.322 ----- ----- ----- 0.539 RESID 24 (K): ----- 0.042 ----- ----- ----- -0.571 RESID 25 (N): ----- -0.063 ----- ----- ----- 0.202 RESID 26 (C): ----- 0.104 ----- ----- ----- 2.048 RESID 27 (R): ----- -0.035 ----- ----- ----- -0.658 RESID 28 (C): ----- 0.182 ----- ----- ----- 0.103 RESID 29 (I): ----- 1.178 ----- ----- ----- -0.820 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 30 Average Difference: 0.009 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 27 Average Difference: 0.014 +/- 0.604 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.691 -0.184 RESID 2 (S): H 8.592 8.592 8.401 0.191 RESID 3 (G): H 8.357 8.357 7.684 0.673 RESID 4 (C): HA 4.800 4.800 4.810 -0.010 RESID 4 (C): H 8.340 8.340 8.247 0.093 RESID 5 (M): HA 4.747 4.747 4.519 0.228 RESID 5 (M): H 8.483 8.483 7.902 0.581 RESID 7 (E): HA 4.003 4.003 4.177 -0.174 RESID 7 (E): H 8.988 8.988 8.929 0.059 RESID 8 (Y): HA 4.190 4.190 4.440 -0.250 RESID 8 (Y): H 7.176 7.176 7.711 -0.535 RESID 9 (C): HA 4.156 4.156 4.220 -0.064 RESID 9 (C): H 7.900 7.900 8.735 -0.835 RESID 10 (A): HA 4.022 4.022 4.336 -0.314 RESID 10 (A): H 8.475 8.475 8.312 0.163 RESID 11 (G): H 7.244 7.244 7.586 -0.342 RESID 12 (Q): HA 4.119 4.119 4.494 -0.375 RESID 12 (Q): H 7.457 7.457 7.474 -0.017 RESID 13 (C): HA 4.952 4.952 4.594 0.358 RESID 13 (C): H 7.630 7.630 8.319 -0.689 RESID 14 (R): HA 4.432 4.432 4.533 -0.101 RESID 14 (R): H 8.725 8.725 8.635 0.090 RESID 15 (G): H 8.405 8.405 8.476 -0.071 RESID 16 (K): HA 3.839 3.839 4.571 -0.732 RESID 16 (K): H 8.243 8.243 8.233 0.010 RESID 17 (V): HA 3.752 3.752 3.794 -0.042 RESID 17 (V): H 7.990 7.990 8.345 -0.355 RESID 18 (S): HA 4.183 4.183 4.157 0.026 RESID 18 (S): H 8.323 8.323 8.551 -0.228 RESID 19 (Q): HA 3.563 3.563 4.095 -0.532 RESID 19 (Q): H 8.281 8.281 8.307 -0.026 RESID 20 (D): HA 4.391 4.391 4.394 -0.003 RESID 20 (D): H 8.737 8.737 8.484 0.253 RESID 21 (Y): HA 4.161 4.161 4.224 -0.063 RESID 21 (Y): H 7.999 7.999 7.899 0.100 RESID 22 (C): HA 4.430 4.430 4.359 0.071 RESID 22 (C): H 8.545 8.545 7.838 0.707 RESID 23 (L): HA 4.054 4.054 4.121 -0.067 RESID 23 (L): H 8.217 8.217 7.488 0.729 RESID 24 (K): HA 4.318 4.318 4.356 -0.038 RESID 24 (K): H 6.849 6.849 7.416 -0.567 RESID 25 (N): HA 4.687 4.687 4.791 -0.104 RESID 25 (N): H 8.082 8.082 8.029 0.053 RESID 26 (C): HA 4.443 4.443 4.287 0.156 RESID 26 (C): H 9.940 9.940 7.879 2.061 RESID 27 (R): HA 4.669 4.669 4.677 -0.008 RESID 27 (R): H 7.238 7.238 7.688 -0.450 RESID 28 (C): HA 4.802 4.802 4.891 -0.089 RESID 28 (C): H 8.568 8.568 8.592 -0.024 RESID 29 (I): HA 3.510 3.510 3.584 -0.074 RESID 29 (I): H 7.528 7.528 8.449 -0.921 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.673 RESID 4 (C): ----- -0.010 ----- ----- ----- 0.093 RESID 5 (M): ----- 0.228 ----- ----- ----- 0.581 RESID 7 (E): ----- -0.174 ----- ----- ----- 0.059 RESID 8 (Y): ----- -0.250 ----- ----- ----- -0.535 RESID 9 (C): ----- -0.064 ----- ----- ----- -0.835 RESID 10 (A): ----- -0.314 ----- ----- ----- 0.163 RESID 11 (G): ----- ----- ----- ----- ----- -0.342 RESID 12 (Q): ----- -0.375 ----- ----- ----- -0.017 RESID 13 (C): ----- 0.358 ----- ----- ----- -0.689 RESID 14 (R): ----- -0.101 ----- ----- ----- 0.090 RESID 15 (G): ----- ----- ----- ----- ----- -0.071 RESID 16 (K): ----- -0.732 ----- ----- ----- 0.010 RESID 17 (V): ----- -0.042 ----- ----- ----- -0.355 RESID 18 (S): ----- 0.026 ----- ----- ----- -0.228 RESID 19 (Q): ----- -0.532 ----- ----- ----- -0.026 RESID 20 (D): ----- -0.003 ----- ----- ----- 0.253 RESID 21 (Y): ----- -0.063 ----- ----- ----- 0.100 RESID 22 (C): ----- 0.071 ----- ----- ----- 0.707 RESID 23 (L): ----- -0.067 ----- ----- ----- 0.729 RESID 24 (K): ----- -0.038 ----- ----- ----- -0.567 RESID 25 (N): ----- -0.104 ----- ----- ----- 0.053 RESID 26 (C): ----- 0.156 ----- ----- ----- 2.061 RESID 27 (R): ----- -0.008 ----- ----- ----- -0.450 RESID 28 (C): ----- -0.089 ----- ----- ----- -0.024 RESID 29 (I): ----- -0.074 ----- ----- ----- -0.921 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 30 Average Difference: 0.005 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 27 Average Difference: -0.026 +/- 0.599 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.643 -0.136 RESID 2 (S): H 8.592 8.592 8.219 0.373 RESID 3 (G): H 8.357 8.357 7.611 0.746 RESID 4 (C): HA 4.800 4.800 4.507 0.293 RESID 4 (C): H 8.340 8.340 8.454 -0.114 RESID 5 (M): HA 4.747 4.747 4.899 -0.151 RESID 5 (M): H 8.483 8.483 8.162 0.321 RESID 7 (E): HA 4.003 4.003 4.159 -0.156 RESID 7 (E): H 8.988 8.988 8.890 0.098 RESID 8 (Y): HA 4.190 4.190 4.251 -0.061 RESID 8 (Y): H 7.176 7.176 7.704 -0.528 RESID 9 (C): HA 4.156 4.156 4.137 0.019 RESID 9 (C): H 7.900 7.900 8.091 -0.191 RESID 10 (A): HA 4.022 4.022 4.604 -0.582 RESID 10 (A): H 8.475 8.475 7.908 0.567 RESID 11 (G): H 7.244 7.244 7.978 -0.734 RESID 12 (Q): HA 4.119 4.119 4.405 -0.286 RESID 12 (Q): H 7.457 7.457 7.500 -0.043 RESID 13 (C): HA 4.952 4.952 4.704 0.248 RESID 13 (C): H 7.630 7.630 8.171 -0.541 RESID 14 (R): HA 4.432 4.432 4.470 -0.038 RESID 14 (R): H 8.725 8.725 8.567 0.158 RESID 15 (G): H 8.405 8.405 8.502 -0.097 RESID 16 (K): HA 3.839 3.839 4.532 -0.693 RESID 16 (K): H 8.243 8.243 8.136 0.107 RESID 17 (V): HA 3.752 3.752 3.782 -0.030 RESID 17 (V): H 7.990 7.990 8.192 -0.202 RESID 18 (S): HA 4.183 4.183 4.231 -0.048 RESID 18 (S): H 8.323 8.323 8.418 -0.095 RESID 19 (Q): HA 3.563 3.563 3.977 -0.414 RESID 19 (Q): H 8.281 8.281 8.447 -0.166 RESID 20 (D): HA 4.391 4.391 4.379 0.012 RESID 20 (D): H 8.737 8.737 8.415 0.322 RESID 21 (Y): HA 4.161 4.161 4.208 -0.047 RESID 21 (Y): H 7.999 7.999 7.754 0.245 RESID 22 (C): HA 4.430 4.430 4.550 -0.120 RESID 22 (C): H 8.545 8.545 8.149 0.396 RESID 23 (L): HA 4.054 4.054 4.014 0.040 RESID 23 (L): H 8.217 8.217 7.942 0.275 RESID 24 (K): HA 4.318 4.318 4.214 0.104 RESID 24 (K): H 6.849 6.849 7.567 -0.718 RESID 25 (N): HA 4.687 4.687 4.800 -0.113 RESID 25 (N): H 8.082 8.082 8.203 -0.121 RESID 26 (C): HA 4.443 4.443 4.257 0.186 RESID 26 (C): H 9.940 9.940 7.859 2.081 RESID 27 (R): HA 4.669 4.669 4.397 0.272 RESID 27 (R): H 7.238 7.238 7.869 -0.631 RESID 28 (C): HA 4.802 4.802 4.775 0.027 RESID 28 (C): H 8.568 8.568 8.470 0.098 RESID 29 (I): HA 3.510 3.510 3.036 0.474 RESID 29 (I): H 7.528 7.528 8.107 -0.579 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.746 RESID 4 (C): ----- 0.293 ----- ----- ----- -0.114 RESID 5 (M): ----- -0.151 ----- ----- ----- 0.321 RESID 7 (E): ----- -0.156 ----- ----- ----- 0.098 RESID 8 (Y): ----- -0.061 ----- ----- ----- -0.528 RESID 9 (C): ----- 0.019 ----- ----- ----- -0.191 RESID 10 (A): ----- -0.582 ----- ----- ----- 0.567 RESID 11 (G): ----- ----- ----- ----- ----- -0.734 RESID 12 (Q): ----- -0.286 ----- ----- ----- -0.043 RESID 13 (C): ----- 0.248 ----- ----- ----- -0.541 RESID 14 (R): ----- -0.038 ----- ----- ----- 0.158 RESID 15 (G): ----- ----- ----- ----- ----- -0.097 RESID 16 (K): ----- -0.693 ----- ----- ----- 0.107 RESID 17 (V): ----- -0.030 ----- ----- ----- -0.202 RESID 18 (S): ----- -0.048 ----- ----- ----- -0.095 RESID 19 (Q): ----- -0.414 ----- ----- ----- -0.166 RESID 20 (D): ----- 0.012 ----- ----- ----- 0.322 RESID 21 (Y): ----- -0.047 ----- ----- ----- 0.245 RESID 22 (C): ----- -0.120 ----- ----- ----- 0.396 RESID 23 (L): ----- 0.040 ----- ----- ----- 0.275 RESID 24 (K): ----- 0.104 ----- ----- ----- -0.718 RESID 25 (N): ----- -0.113 ----- ----- ----- -0.121 RESID 26 (C): ----- 0.186 ----- ----- ----- 2.081 RESID 27 (R): ----- 0.272 ----- ----- ----- -0.631 RESID 28 (C): ----- 0.027 ----- ----- ----- 0.098 RESID 29 (I): ----- 0.474 ----- ----- ----- -0.579 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: 30 Average Difference: -0.006 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 27 Average Difference: -0.038 +/- 0.568 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.345 0.162 RESID 2 (S): H 8.592 8.592 8.629 -0.037 RESID 3 (G): H 8.357 8.357 7.924 0.433 RESID 4 (C): HA 4.800 4.800 4.053 0.747 RESID 4 (C): H 8.340 8.340 8.382 -0.042 RESID 5 (M): HA 4.747 4.747 4.749 -0.002 RESID 5 (M): H 8.483 8.483 8.044 0.439 RESID 7 (E): HA 4.003 4.003 4.069 -0.066 RESID 7 (E): H 8.988 8.988 9.033 -0.045 RESID 8 (Y): HA 4.190 4.190 4.250 -0.060 RESID 8 (Y): H 7.176 7.176 7.610 -0.434 RESID 9 (C): HA 4.156 4.156 4.056 0.100 RESID 9 (C): H 7.900 7.900 8.407 -0.507 RESID 10 (A): HA 4.022 4.022 4.722 -0.700 RESID 10 (A): H 8.475 8.475 8.579 -0.104 RESID 11 (G): H 7.244 7.244 7.595 -0.351 RESID 12 (Q): HA 4.119 4.119 4.221 -0.102 RESID 12 (Q): H 7.457 7.457 7.575 -0.118 RESID 13 (C): HA 4.952 4.952 4.658 0.294 RESID 13 (C): H 7.630 7.630 8.252 -0.622 RESID 14 (R): HA 4.432 4.432 4.576 -0.144 RESID 14 (R): H 8.725 8.725 8.666 0.059 RESID 15 (G): H 8.405 8.405 8.636 -0.231 RESID 16 (K): HA 3.839 3.839 4.711 -0.872 RESID 16 (K): H 8.243 8.243 8.326 -0.083 RESID 17 (V): HA 3.752 3.752 3.788 -0.036 RESID 17 (V): H 7.990 7.990 8.379 -0.389 RESID 18 (S): HA 4.183 4.183 4.040 0.143 RESID 18 (S): H 8.323 8.323 8.541 -0.218 RESID 19 (Q): HA 3.563 3.563 4.086 -0.523 RESID 19 (Q): H 8.281 8.281 8.272 0.009 RESID 20 (D): HA 4.391 4.391 4.372 0.019 RESID 20 (D): H 8.737 8.737 8.399 0.338 RESID 21 (Y): HA 4.161 4.161 4.191 -0.030 RESID 21 (Y): H 7.999 7.999 7.828 0.171 RESID 22 (C): HA 4.430 4.430 4.510 -0.080 RESID 22 (C): H 8.545 8.545 7.983 0.562 RESID 23 (L): HA 4.054 4.054 4.230 -0.176 RESID 23 (L): H 8.217 8.217 7.847 0.370 RESID 24 (K): HA 4.318 4.318 4.215 0.103 RESID 24 (K): H 6.849 6.849 7.459 -0.610 RESID 25 (N): HA 4.687 4.687 4.943 -0.256 RESID 25 (N): H 8.082 8.082 8.124 -0.042 RESID 26 (C): HA 4.443 4.443 4.245 0.198 RESID 26 (C): H 9.940 9.940 8.184 1.756 RESID 27 (R): HA 4.669 4.669 4.326 0.343 RESID 27 (R): H 7.238 7.238 7.959 -0.721 RESID 28 (C): HA 4.802 4.802 4.745 0.057 RESID 28 (C): H 8.568 8.568 8.429 0.139 RESID 29 (I): HA 3.510 3.510 2.983 0.527 RESID 29 (I): H 7.528 7.528 8.243 -0.715 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.433 RESID 4 (C): ----- 0.747 ----- ----- ----- -0.042 RESID 5 (M): ----- -0.002 ----- ----- ----- 0.439 RESID 7 (E): ----- -0.066 ----- ----- ----- -0.045 RESID 8 (Y): ----- -0.060 ----- ----- ----- -0.434 RESID 9 (C): ----- 0.100 ----- ----- ----- -0.507 RESID 10 (A): ----- -0.700 ----- ----- ----- -0.104 RESID 11 (G): ----- ----- ----- ----- ----- -0.351 RESID 12 (Q): ----- -0.102 ----- ----- ----- -0.118 RESID 13 (C): ----- 0.294 ----- ----- ----- -0.622 RESID 14 (R): ----- -0.144 ----- ----- ----- 0.059 RESID 15 (G): ----- ----- ----- ----- ----- -0.231 RESID 16 (K): ----- -0.872 ----- ----- ----- -0.083 RESID 17 (V): ----- -0.036 ----- ----- ----- -0.389 RESID 18 (S): ----- 0.143 ----- ----- ----- -0.218 RESID 19 (Q): ----- -0.523 ----- ----- ----- 0.009 RESID 20 (D): ----- 0.019 ----- ----- ----- 0.338 RESID 21 (Y): ----- -0.030 ----- ----- ----- 0.171 RESID 22 (C): ----- -0.080 ----- ----- ----- 0.562 RESID 23 (L): ----- -0.176 ----- ----- ----- 0.370 RESID 24 (K): ----- 0.103 ----- ----- ----- -0.610 RESID 25 (N): ----- -0.256 ----- ----- ----- -0.042 RESID 26 (C): ----- 0.198 ----- ----- ----- 1.756 RESID 27 (R): ----- 0.343 ----- ----- ----- -0.721 RESID 28 (C): ----- 0.057 ----- ----- ----- 0.139 RESID 29 (I): ----- 0.527 ----- ----- ----- -0.715 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 30 Average Difference: -0.026 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 27 Average Difference: 0.037 +/- 0.507 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.010 0.497 RESID 2 (S): H 8.592 8.592 8.190 0.402 RESID 3 (G): H 8.357 8.357 7.348 1.009 RESID 4 (C): HA 4.800 4.800 4.620 0.180 RESID 4 (C): H 8.340 8.340 8.396 -0.056 RESID 5 (M): HA 4.747 4.747 4.672 0.075 RESID 5 (M): H 8.483 8.483 7.510 0.973 RESID 7 (E): HA 4.003 4.003 4.083 -0.080 RESID 7 (E): H 8.988 8.988 9.018 -0.030 RESID 8 (Y): HA 4.190 4.190 4.366 -0.176 RESID 8 (Y): H 7.176 7.176 7.797 -0.621 RESID 9 (C): HA 4.156 4.156 4.053 0.103 RESID 9 (C): H 7.900 7.900 8.267 -0.367 RESID 10 (A): HA 4.022 4.022 4.269 -0.247 RESID 10 (A): H 8.475 8.475 8.209 0.266 RESID 11 (G): H 7.244 7.244 7.747 -0.503 RESID 12 (Q): HA 4.119 4.119 4.270 -0.151 RESID 12 (Q): H 7.457 7.457 8.103 -0.646 RESID 13 (C): HA 4.952 4.952 4.631 0.321 RESID 13 (C): H 7.630 7.630 7.812 -0.182 RESID 14 (R): HA 4.432 4.432 4.507 -0.075 RESID 14 (R): H 8.725 8.725 8.700 0.025 RESID 15 (G): H 8.405 8.405 8.677 -0.272 RESID 16 (K): HA 3.839 3.839 4.585 -0.746 RESID 16 (K): H 8.243 8.243 8.345 -0.102 RESID 17 (V): HA 3.752 3.752 3.810 -0.058 RESID 17 (V): H 7.990 7.990 8.402 -0.412 RESID 18 (S): HA 4.183 4.183 4.101 0.082 RESID 18 (S): H 8.323 8.323 8.562 -0.239 RESID 19 (Q): HA 3.563 3.563 4.100 -0.537 RESID 19 (Q): H 8.281 8.281 8.239 0.042 RESID 20 (D): HA 4.391 4.391 4.404 -0.013 RESID 20 (D): H 8.737 8.737 8.315 0.422 RESID 21 (Y): HA 4.161 4.161 4.172 -0.011 RESID 21 (Y): H 7.999 7.999 8.329 -0.330 RESID 22 (C): HA 4.430 4.430 4.520 -0.090 RESID 22 (C): H 8.545 8.545 7.915 0.630 RESID 23 (L): HA 4.054 4.054 4.029 0.025 RESID 23 (L): H 8.217 8.217 7.977 0.240 RESID 24 (K): HA 4.318 4.318 4.284 0.034 RESID 24 (K): H 6.849 6.849 7.612 -0.763 RESID 25 (N): HA 4.687 4.687 4.861 -0.174 RESID 25 (N): H 8.082 8.082 8.184 -0.102 RESID 26 (C): HA 4.443 4.443 4.340 0.103 RESID 26 (C): H 9.940 9.940 7.959 1.981 RESID 27 (R): HA 4.669 4.669 4.620 0.049 RESID 27 (R): H 7.238 7.238 7.687 -0.449 RESID 28 (C): HA 4.802 4.802 4.988 -0.186 RESID 28 (C): H 8.568 8.568 8.527 0.041 RESID 29 (I): HA 3.510 3.510 3.574 -0.064 RESID 29 (I): H 7.528 7.528 8.352 -0.824 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 1.009 RESID 4 (C): ----- 0.180 ----- ----- ----- -0.056 RESID 5 (M): ----- 0.075 ----- ----- ----- 0.973 RESID 7 (E): ----- -0.080 ----- ----- ----- -0.030 RESID 8 (Y): ----- -0.176 ----- ----- ----- -0.621 RESID 9 (C): ----- 0.103 ----- ----- ----- -0.367 RESID 10 (A): ----- -0.247 ----- ----- ----- 0.266 RESID 11 (G): ----- ----- ----- ----- ----- -0.503 RESID 12 (Q): ----- -0.151 ----- ----- ----- -0.646 RESID 13 (C): ----- 0.321 ----- ----- ----- -0.182 RESID 14 (R): ----- -0.075 ----- ----- ----- 0.025 RESID 15 (G): ----- ----- ----- ----- ----- -0.272 RESID 16 (K): ----- -0.746 ----- ----- ----- -0.102 RESID 17 (V): ----- -0.058 ----- ----- ----- -0.412 RESID 18 (S): ----- 0.082 ----- ----- ----- -0.239 RESID 19 (Q): ----- -0.537 ----- ----- ----- 0.042 RESID 20 (D): ----- -0.013 ----- ----- ----- 0.422 RESID 21 (Y): ----- -0.011 ----- ----- ----- -0.330 RESID 22 (C): ----- -0.090 ----- ----- ----- 0.630 RESID 23 (L): ----- 0.025 ----- ----- ----- 0.240 RESID 24 (K): ----- 0.034 ----- ----- ----- -0.763 RESID 25 (N): ----- -0.174 ----- ----- ----- -0.102 RESID 26 (C): ----- 0.103 ----- ----- ----- 1.981 RESID 27 (R): ----- 0.049 ----- ----- ----- -0.449 RESID 28 (C): ----- -0.186 ----- ----- ----- 0.041 RESID 29 (I): ----- -0.064 ----- ----- ----- -0.824 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 30 Average Difference: -0.011 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 27 Average Difference: -0.005 +/- 0.616 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 3.821 0.686 RESID 2 (S): H 8.592 8.592 7.990 0.602 RESID 3 (G): H 8.357 8.357 7.320 1.037 RESID 4 (C): HA 4.800 4.800 4.502 0.298 RESID 4 (C): H 8.340 8.340 8.457 -0.117 RESID 5 (M): HA 4.747 4.747 4.886 -0.139 RESID 5 (M): H 8.483 8.483 8.213 0.270 RESID 7 (E): HA 4.003 4.003 4.156 -0.153 RESID 7 (E): H 8.988 8.988 8.916 0.072 RESID 8 (Y): HA 4.190 4.190 4.263 -0.073 RESID 8 (Y): H 7.176 7.176 7.634 -0.458 RESID 9 (C): HA 4.156 4.156 3.960 0.196 RESID 9 (C): H 7.900 7.900 8.216 -0.316 RESID 10 (A): HA 4.022 4.022 4.573 -0.551 RESID 10 (A): H 8.475 8.475 8.364 0.111 RESID 11 (G): H 7.244 7.244 7.967 -0.723 RESID 12 (Q): HA 4.119 4.119 4.415 -0.296 RESID 12 (Q): H 7.457 7.457 7.595 -0.138 RESID 13 (C): HA 4.952 4.952 4.584 0.368 RESID 13 (C): H 7.630 7.630 8.122 -0.492 RESID 14 (R): HA 4.432 4.432 4.518 -0.086 RESID 14 (R): H 8.725 8.725 8.628 0.097 RESID 15 (G): H 8.405 8.405 8.492 -0.088 RESID 16 (K): HA 3.839 3.839 4.504 -0.665 RESID 16 (K): H 8.243 8.243 8.149 0.094 RESID 17 (V): HA 3.752 3.752 3.814 -0.062 RESID 17 (V): H 7.990 7.990 8.366 -0.376 RESID 18 (S): HA 4.183 4.183 4.146 0.037 RESID 18 (S): H 8.323 8.323 8.511 -0.188 RESID 19 (Q): HA 3.563 3.563 4.083 -0.520 RESID 19 (Q): H 8.281 8.281 8.263 0.018 RESID 20 (D): HA 4.391 4.391 4.435 -0.044 RESID 20 (D): H 8.737 8.737 8.547 0.190 RESID 21 (Y): HA 4.161 4.161 4.258 -0.097 RESID 21 (Y): H 7.999 7.999 8.024 -0.025 RESID 22 (C): HA 4.430 4.430 4.587 -0.157 RESID 22 (C): H 8.545 8.545 7.780 0.765 RESID 23 (L): HA 4.054 4.054 3.981 0.073 RESID 23 (L): H 8.217 8.217 8.519 -0.302 RESID 24 (K): HA 4.318 4.318 4.247 0.071 RESID 24 (K): H 6.849 6.849 7.913 -1.064 RESID 25 (N): HA 4.687 4.687 4.982 -0.295 RESID 25 (N): H 8.082 8.082 8.193 -0.111 RESID 26 (C): HA 4.443 4.443 4.348 0.095 RESID 26 (C): H 9.940 9.940 8.080 1.860 RESID 27 (R): HA 4.669 4.669 4.696 -0.027 RESID 27 (R): H 7.238 7.238 7.753 -0.515 RESID 28 (C): HA 4.802 4.802 4.872 -0.070 RESID 28 (C): H 8.568 8.568 8.291 0.277 RESID 29 (I): HA 3.510 3.510 3.307 0.203 RESID 29 (I): H 7.528 7.528 8.331 -0.803 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 1.037 RESID 4 (C): ----- 0.298 ----- ----- ----- -0.117 RESID 5 (M): ----- -0.139 ----- ----- ----- 0.270 RESID 7 (E): ----- -0.153 ----- ----- ----- 0.072 RESID 8 (Y): ----- -0.073 ----- ----- ----- -0.458 RESID 9 (C): ----- 0.196 ----- ----- ----- -0.316 RESID 10 (A): ----- -0.551 ----- ----- ----- 0.111 RESID 11 (G): ----- ----- ----- ----- ----- -0.723 RESID 12 (Q): ----- -0.296 ----- ----- ----- -0.138 RESID 13 (C): ----- 0.368 ----- ----- ----- -0.492 RESID 14 (R): ----- -0.086 ----- ----- ----- 0.097 RESID 15 (G): ----- ----- ----- ----- ----- -0.088 RESID 16 (K): ----- -0.665 ----- ----- ----- 0.094 RESID 17 (V): ----- -0.062 ----- ----- ----- -0.376 RESID 18 (S): ----- 0.037 ----- ----- ----- -0.188 RESID 19 (Q): ----- -0.520 ----- ----- ----- 0.018 RESID 20 (D): ----- -0.044 ----- ----- ----- 0.190 RESID 21 (Y): ----- -0.097 ----- ----- ----- -0.025 RESID 22 (C): ----- -0.157 ----- ----- ----- 0.765 RESID 23 (L): ----- 0.073 ----- ----- ----- -0.302 RESID 24 (K): ----- 0.071 ----- ----- ----- -1.064 RESID 25 (N): ----- -0.295 ----- ----- ----- -0.111 RESID 26 (C): ----- 0.095 ----- ----- ----- 1.860 RESID 27 (R): ----- -0.027 ----- ----- ----- -0.515 RESID 28 (C): ----- -0.070 ----- ----- ----- 0.277 RESID 29 (I): ----- 0.203 ----- ----- ----- -0.803 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 30 Average Difference: 0.018 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 27 Average Difference: 0.012 +/- 0.593 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.667 -0.160 RESID 2 (S): H 8.592 8.592 9.008 -0.416 RESID 3 (G): H 8.357 8.357 7.769 0.588 RESID 4 (C): HA 4.800 4.800 4.635 0.165 RESID 4 (C): H 8.340 8.340 8.356 -0.016 RESID 5 (M): HA 4.747 4.747 4.641 0.106 RESID 5 (M): H 8.483 8.483 7.732 0.751 RESID 7 (E): HA 4.003 4.003 4.222 -0.219 RESID 7 (E): H 8.988 8.988 8.908 0.080 RESID 8 (Y): HA 4.190 4.190 4.376 -0.186 RESID 8 (Y): H 7.176 7.176 7.669 -0.493 RESID 9 (C): HA 4.156 4.156 4.125 0.031 RESID 9 (C): H 7.900 7.900 8.830 -0.930 RESID 10 (A): HA 4.022 4.022 4.800 -0.778 RESID 10 (A): H 8.475 8.475 7.758 0.717 RESID 11 (G): H 7.244 7.244 7.330 -0.086 RESID 12 (Q): HA 4.119 4.119 4.142 -0.023 RESID 12 (Q): H 7.457 7.457 7.623 -0.166 RESID 13 (C): HA 4.952 4.952 4.702 0.250 RESID 13 (C): H 7.630 7.630 8.152 -0.522 RESID 14 (R): HA 4.432 4.432 4.527 -0.095 RESID 14 (R): H 8.725 8.725 8.696 0.029 RESID 15 (G): H 8.405 8.405 8.037 0.368 RESID 16 (K): HA 3.839 3.839 4.641 -0.802 RESID 16 (K): H 8.243 8.243 8.058 0.185 RESID 17 (V): HA 3.752 3.752 3.922 -0.170 RESID 17 (V): H 7.990 7.990 8.284 -0.294 RESID 18 (S): HA 4.183 4.183 4.150 0.033 RESID 18 (S): H 8.323 8.323 8.472 -0.149 RESID 19 (Q): HA 3.563 3.563 4.106 -0.543 RESID 19 (Q): H 8.281 8.281 8.246 0.035 RESID 20 (D): HA 4.391 4.391 4.389 0.002 RESID 20 (D): H 8.737 8.737 8.137 0.600 RESID 21 (Y): HA 4.161 4.161 4.380 -0.219 RESID 21 (Y): H 7.999 7.999 8.216 -0.217 RESID 22 (C): HA 4.430 4.430 4.361 0.069 RESID 22 (C): H 8.545 8.545 7.836 0.709 RESID 23 (L): HA 4.054 4.054 3.990 0.064 RESID 23 (L): H 8.217 8.217 8.244 -0.027 RESID 24 (K): HA 4.318 4.318 4.329 -0.011 RESID 24 (K): H 6.849 6.849 7.804 -0.955 RESID 25 (N): HA 4.687 4.687 4.918 -0.231 RESID 25 (N): H 8.082 8.082 8.223 -0.141 RESID 26 (C): HA 4.443 4.443 4.163 0.280 RESID 26 (C): H 9.940 9.940 7.840 2.100 RESID 27 (R): HA 4.669 4.669 4.388 0.281 RESID 27 (R): H 7.238 7.238 7.264 -0.026 RESID 28 (C): HA 4.802 4.802 5.062 -0.260 RESID 28 (C): H 8.568 8.568 8.291 0.277 RESID 29 (I): HA 3.510 3.510 4.434 -0.924 RESID 29 (I): H 7.528 7.528 8.700 -1.172 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.588 RESID 4 (C): ----- 0.165 ----- ----- ----- -0.016 RESID 5 (M): ----- 0.106 ----- ----- ----- 0.751 RESID 7 (E): ----- -0.219 ----- ----- ----- 0.080 RESID 8 (Y): ----- -0.186 ----- ----- ----- -0.493 RESID 9 (C): ----- 0.031 ----- ----- ----- -0.930 RESID 10 (A): ----- -0.778 ----- ----- ----- 0.717 RESID 11 (G): ----- ----- ----- ----- ----- -0.086 RESID 12 (Q): ----- -0.023 ----- ----- ----- -0.166 RESID 13 (C): ----- 0.250 ----- ----- ----- -0.522 RESID 14 (R): ----- -0.095 ----- ----- ----- 0.029 RESID 15 (G): ----- ----- ----- ----- ----- 0.368 RESID 16 (K): ----- -0.802 ----- ----- ----- 0.185 RESID 17 (V): ----- -0.170 ----- ----- ----- -0.294 RESID 18 (S): ----- 0.033 ----- ----- ----- -0.149 RESID 19 (Q): ----- -0.543 ----- ----- ----- 0.035 RESID 20 (D): ----- 0.002 ----- ----- ----- 0.600 RESID 21 (Y): ----- -0.219 ----- ----- ----- -0.217 RESID 22 (C): ----- 0.069 ----- ----- ----- 0.709 RESID 23 (L): ----- 0.064 ----- ----- ----- -0.027 RESID 24 (K): ----- -0.011 ----- ----- ----- -0.955 RESID 25 (N): ----- -0.231 ----- ----- ----- -0.141 RESID 26 (C): ----- 0.280 ----- ----- ----- 2.100 RESID 27 (R): ----- 0.281 ----- ----- ----- -0.026 RESID 28 (C): ----- -0.260 ----- ----- ----- 0.277 RESID 29 (I): ----- -0.924 ----- ----- ----- -1.172 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 30 Average Difference: 0.070 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 27 Average Difference: -0.031 +/- 0.650 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.403 0.104 RESID 2 (S): H 8.592 8.592 8.109 0.483 RESID 3 (G): H 8.357 8.357 6.449 1.908 RESID 4 (C): HA 4.800 4.800 4.435 0.365 RESID 4 (C): H 8.340 8.340 8.423 -0.083 RESID 5 (M): HA 4.747 4.747 4.847 -0.100 RESID 5 (M): H 8.483 8.483 8.024 0.459 RESID 7 (E): HA 4.003 4.003 4.066 -0.063 RESID 7 (E): H 8.988 8.988 8.862 0.126 RESID 8 (Y): HA 4.190 4.190 4.383 -0.193 RESID 8 (Y): H 7.176 7.176 7.607 -0.431 RESID 9 (C): HA 4.156 4.156 4.353 -0.197 RESID 9 (C): H 7.900 7.900 8.371 -0.471 RESID 10 (A): HA 4.022 4.022 4.883 -0.862 RESID 10 (A): H 8.475 8.475 7.924 0.551 RESID 11 (G): H 7.244 7.244 7.780 -0.536 RESID 12 (Q): HA 4.119 4.119 4.434 -0.315 RESID 12 (Q): H 7.457 7.457 8.333 -0.876 RESID 13 (C): HA 4.952 4.952 4.740 0.212 RESID 13 (C): H 7.630 7.630 8.016 -0.386 RESID 14 (R): HA 4.432 4.432 4.658 -0.226 RESID 14 (R): H 8.725 8.725 8.741 -0.016 RESID 15 (G): H 8.405 8.405 8.156 0.249 RESID 16 (K): HA 3.839 3.839 4.580 -0.741 RESID 16 (K): H 8.243 8.243 8.061 0.182 RESID 17 (V): HA 3.752 3.752 4.023 -0.271 RESID 17 (V): H 7.990 7.990 8.110 -0.120 RESID 18 (S): HA 4.183 4.183 4.177 0.006 RESID 18 (S): H 8.323 8.323 8.464 -0.141 RESID 19 (Q): HA 3.563 3.563 4.008 -0.445 RESID 19 (Q): H 8.281 8.281 8.517 -0.236 RESID 20 (D): HA 4.391 4.391 4.410 -0.019 RESID 20 (D): H 8.737 8.737 8.624 0.113 RESID 21 (Y): HA 4.161 4.161 4.125 0.036 RESID 21 (Y): H 7.999 7.999 7.736 0.263 RESID 22 (C): HA 4.430 4.430 4.476 -0.046 RESID 22 (C): H 8.545 8.545 8.031 0.514 RESID 23 (L): HA 4.054 4.054 4.092 -0.038 RESID 23 (L): H 8.217 8.217 7.689 0.528 RESID 24 (K): HA 4.318 4.318 4.228 0.090 RESID 24 (K): H 6.849 6.849 7.462 -0.613 RESID 25 (N): HA 4.687 4.687 4.795 -0.108 RESID 25 (N): H 8.082 8.082 8.207 -0.125 RESID 26 (C): HA 4.443 4.443 4.304 0.139 RESID 26 (C): H 9.940 9.940 7.935 2.005 RESID 27 (R): HA 4.669 4.669 4.653 0.016 RESID 27 (R): H 7.238 7.238 7.743 -0.505 RESID 28 (C): HA 4.802 4.802 4.663 0.139 RESID 28 (C): H 8.568 8.568 8.815 -0.247 RESID 29 (I): HA 3.510 3.510 2.726 0.784 RESID 29 (I): H 7.528 7.528 8.322 -0.794 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 1.908 RESID 4 (C): ----- 0.365 ----- ----- ----- -0.083 RESID 5 (M): ----- -0.100 ----- ----- ----- 0.459 RESID 7 (E): ----- -0.063 ----- ----- ----- 0.126 RESID 8 (Y): ----- -0.193 ----- ----- ----- -0.431 RESID 9 (C): ----- -0.197 ----- ----- ----- -0.471 RESID 10 (A): ----- -0.862 ----- ----- ----- 0.551 RESID 11 (G): ----- ----- ----- ----- ----- -0.536 RESID 12 (Q): ----- -0.315 ----- ----- ----- -0.876 RESID 13 (C): ----- 0.212 ----- ----- ----- -0.386 RESID 14 (R): ----- -0.226 ----- ----- ----- -0.016 RESID 15 (G): ----- ----- ----- ----- ----- 0.249 RESID 16 (K): ----- -0.741 ----- ----- ----- 0.182 RESID 17 (V): ----- -0.271 ----- ----- ----- -0.120 RESID 18 (S): ----- 0.006 ----- ----- ----- -0.141 RESID 19 (Q): ----- -0.445 ----- ----- ----- -0.236 RESID 20 (D): ----- -0.019 ----- ----- ----- 0.113 RESID 21 (Y): ----- 0.036 ----- ----- ----- 0.263 RESID 22 (C): ----- -0.046 ----- ----- ----- 0.514 RESID 23 (L): ----- -0.038 ----- ----- ----- 0.528 RESID 24 (K): ----- 0.090 ----- ----- ----- -0.613 RESID 25 (N): ----- -0.108 ----- ----- ----- -0.125 RESID 26 (C): ----- 0.139 ----- ----- ----- 2.005 RESID 27 (R): ----- 0.016 ----- ----- ----- -0.505 RESID 28 (C): ----- 0.139 ----- ----- ----- -0.247 RESID 29 (I): ----- 0.784 ----- ----- ----- -0.794 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 30 Average Difference: -0.005 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 27 Average Difference: -0.067 +/- 0.681 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.364 0.143 RESID 2 (S): H 8.592 8.592 8.817 -0.225 RESID 3 (G): H 8.357 8.357 7.407 0.950 RESID 4 (C): HA 4.800 4.800 4.557 0.243 RESID 4 (C): H 8.340 8.340 8.257 0.083 RESID 5 (M): HA 4.747 4.747 4.853 -0.106 RESID 5 (M): H 8.483 8.483 7.595 0.888 RESID 7 (E): HA 4.003 4.003 4.167 -0.164 RESID 7 (E): H 8.988 8.988 8.932 0.056 RESID 8 (Y): HA 4.190 4.190 4.378 -0.188 RESID 8 (Y): H 7.176 7.176 7.573 -0.397 RESID 9 (C): HA 4.156 4.156 4.257 -0.101 RESID 9 (C): H 7.900 7.900 8.775 -0.875 RESID 10 (A): HA 4.022 4.022 4.598 -0.576 RESID 10 (A): H 8.475 8.475 7.997 0.478 RESID 11 (G): H 7.244 7.244 7.701 -0.457 RESID 12 (Q): HA 4.119 4.119 4.438 -0.319 RESID 12 (Q): H 7.457 7.457 7.781 -0.324 RESID 13 (C): HA 4.952 4.952 4.751 0.201 RESID 13 (C): H 7.630 7.630 8.151 -0.521 RESID 14 (R): HA 4.432 4.432 4.451 -0.019 RESID 14 (R): H 8.725 8.725 8.830 -0.105 RESID 15 (G): H 8.405 8.405 8.407 -0.002 RESID 16 (K): HA 3.839 3.839 4.570 -0.731 RESID 16 (K): H 8.243 8.243 8.175 0.068 RESID 17 (V): HA 3.752 3.752 3.738 0.014 RESID 17 (V): H 7.990 7.990 8.420 -0.430 RESID 18 (S): HA 4.183 4.183 4.119 0.064 RESID 18 (S): H 8.323 8.323 8.544 -0.221 RESID 19 (Q): HA 3.563 3.563 4.117 -0.554 RESID 19 (Q): H 8.281 8.281 8.302 -0.021 RESID 20 (D): HA 4.391 4.391 4.391 0.000 RESID 20 (D): H 8.737 8.737 8.586 0.151 RESID 21 (Y): HA 4.161 4.161 4.224 -0.063 RESID 21 (Y): H 7.999 7.999 7.915 0.084 RESID 22 (C): HA 4.430 4.430 4.412 0.018 RESID 22 (C): H 8.545 8.545 7.924 0.621 RESID 23 (L): HA 4.054 4.054 4.028 0.026 RESID 23 (L): H 8.217 8.217 7.745 0.472 RESID 24 (K): HA 4.318 4.318 4.291 0.027 RESID 24 (K): H 6.849 6.849 7.577 -0.728 RESID 25 (N): HA 4.687 4.687 4.742 -0.055 RESID 25 (N): H 8.082 8.082 8.073 0.009 RESID 26 (C): HA 4.443 4.443 4.221 0.222 RESID 26 (C): H 9.940 9.940 8.008 1.932 RESID 27 (R): HA 4.669 4.669 4.600 0.069 RESID 27 (R): H 7.238 7.238 7.548 -0.310 RESID 28 (C): HA 4.802 4.802 4.840 -0.038 RESID 28 (C): H 8.568 8.568 8.509 0.059 RESID 29 (I): HA 3.510 3.510 3.495 0.015 RESID 29 (I): H 7.528 7.528 8.443 -0.915 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.950 RESID 4 (C): ----- 0.243 ----- ----- ----- 0.083 RESID 5 (M): ----- -0.106 ----- ----- ----- 0.888 RESID 7 (E): ----- -0.164 ----- ----- ----- 0.056 RESID 8 (Y): ----- -0.188 ----- ----- ----- -0.397 RESID 9 (C): ----- -0.101 ----- ----- ----- -0.875 RESID 10 (A): ----- -0.576 ----- ----- ----- 0.478 RESID 11 (G): ----- ----- ----- ----- ----- -0.457 RESID 12 (Q): ----- -0.319 ----- ----- ----- -0.324 RESID 13 (C): ----- 0.201 ----- ----- ----- -0.521 RESID 14 (R): ----- -0.019 ----- ----- ----- -0.105 RESID 15 (G): ----- ----- ----- ----- ----- -0.002 RESID 16 (K): ----- -0.731 ----- ----- ----- 0.068 RESID 17 (V): ----- 0.014 ----- ----- ----- -0.430 RESID 18 (S): ----- 0.064 ----- ----- ----- -0.221 RESID 19 (Q): ----- -0.554 ----- ----- ----- -0.021 RESID 20 (D): ----- 0.000 ----- ----- ----- 0.151 RESID 21 (Y): ----- -0.063 ----- ----- ----- 0.084 RESID 22 (C): ----- 0.018 ----- ----- ----- 0.621 RESID 23 (L): ----- 0.026 ----- ----- ----- 0.472 RESID 24 (K): ----- 0.027 ----- ----- ----- -0.728 RESID 25 (N): ----- -0.055 ----- ----- ----- 0.009 RESID 26 (C): ----- 0.222 ----- ----- ----- 1.932 RESID 27 (R): ----- 0.069 ----- ----- ----- -0.310 RESID 28 (C): ----- -0.038 ----- ----- ----- 0.059 RESID 29 (I): ----- 0.015 ----- ----- ----- -0.915 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 30 Average Difference: -0.017 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 27 Average Difference: -0.012 +/- 0.607 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.348 0.159 RESID 2 (S): H 8.592 8.592 8.271 0.321 RESID 3 (G): H 8.357 8.357 6.605 1.752 RESID 4 (C): HA 4.800 4.800 4.694 0.106 RESID 4 (C): H 8.340 8.340 8.398 -0.058 RESID 5 (M): HA 4.747 4.747 4.915 -0.168 RESID 5 (M): H 8.483 8.483 7.542 0.941 RESID 7 (E): HA 4.003 4.003 4.127 -0.124 RESID 7 (E): H 8.988 8.988 9.017 -0.029 RESID 8 (Y): HA 4.190 4.190 4.279 -0.089 RESID 8 (Y): H 7.176 7.176 7.779 -0.604 RESID 9 (C): HA 4.156 4.156 4.183 -0.027 RESID 9 (C): H 7.900 7.900 8.530 -0.630 RESID 10 (A): HA 4.022 4.022 4.615 -0.593 RESID 10 (A): H 8.475 8.475 8.296 0.179 RESID 11 (G): H 7.244 7.244 7.608 -0.364 RESID 12 (Q): HA 4.119 4.119 4.506 -0.387 RESID 12 (Q): H 7.457 7.457 7.670 -0.213 RESID 13 (C): HA 4.952 4.952 4.627 0.325 RESID 13 (C): H 7.630 7.630 7.828 -0.198 RESID 14 (R): HA 4.432 4.432 4.588 -0.156 RESID 14 (R): H 8.725 8.725 8.697 0.028 RESID 15 (G): H 8.405 8.405 8.335 0.070 RESID 16 (K): HA 3.839 3.839 4.567 -0.728 RESID 16 (K): H 8.243 8.243 8.119 0.124 RESID 17 (V): HA 3.752 3.752 3.838 -0.086 RESID 17 (V): H 7.990 7.990 8.195 -0.205 RESID 18 (S): HA 4.183 4.183 4.084 0.099 RESID 18 (S): H 8.323 8.323 8.638 -0.315 RESID 19 (Q): HA 3.563 3.563 4.048 -0.485 RESID 19 (Q): H 8.281 8.281 8.298 -0.017 RESID 20 (D): HA 4.391 4.391 4.421 -0.030 RESID 20 (D): H 8.737 8.737 8.340 0.397 RESID 21 (Y): HA 4.161 4.161 4.224 -0.063 RESID 21 (Y): H 7.999 7.999 7.911 0.088 RESID 22 (C): HA 4.430 4.430 4.500 -0.070 RESID 22 (C): H 8.545 8.545 7.878 0.667 RESID 23 (L): HA 4.054 4.054 4.103 -0.049 RESID 23 (L): H 8.217 8.217 7.700 0.517 RESID 24 (K): HA 4.318 4.318 4.306 0.012 RESID 24 (K): H 6.849 6.849 7.592 -0.743 RESID 25 (N): HA 4.687 4.687 4.870 -0.183 RESID 25 (N): H 8.082 8.082 7.906 0.176 RESID 26 (C): HA 4.443 4.443 4.164 0.279 RESID 26 (C): H 9.940 9.940 8.038 1.902 RESID 27 (R): HA 4.669 4.669 4.376 0.293 RESID 27 (R): H 7.238 7.238 8.097 -0.859 RESID 28 (C): HA 4.802 4.802 5.011 -0.209 RESID 28 (C): H 8.568 8.568 8.738 -0.170 RESID 29 (I): HA 3.510 3.510 2.313 1.197 RESID 29 (I): H 7.528 7.528 8.829 -1.301 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 1.752 RESID 4 (C): ----- 0.106 ----- ----- ----- -0.058 RESID 5 (M): ----- -0.168 ----- ----- ----- 0.941 RESID 7 (E): ----- -0.124 ----- ----- ----- -0.029 RESID 8 (Y): ----- -0.089 ----- ----- ----- -0.604 RESID 9 (C): ----- -0.027 ----- ----- ----- -0.630 RESID 10 (A): ----- -0.593 ----- ----- ----- 0.179 RESID 11 (G): ----- ----- ----- ----- ----- -0.364 RESID 12 (Q): ----- -0.387 ----- ----- ----- -0.213 RESID 13 (C): ----- 0.325 ----- ----- ----- -0.198 RESID 14 (R): ----- -0.156 ----- ----- ----- 0.028 RESID 15 (G): ----- ----- ----- ----- ----- 0.070 RESID 16 (K): ----- -0.728 ----- ----- ----- 0.124 RESID 17 (V): ----- -0.086 ----- ----- ----- -0.205 RESID 18 (S): ----- 0.099 ----- ----- ----- -0.315 RESID 19 (Q): ----- -0.485 ----- ----- ----- -0.017 RESID 20 (D): ----- -0.030 ----- ----- ----- 0.397 RESID 21 (Y): ----- -0.063 ----- ----- ----- 0.088 RESID 22 (C): ----- -0.070 ----- ----- ----- 0.667 RESID 23 (L): ----- -0.049 ----- ----- ----- 0.517 RESID 24 (K): ----- 0.012 ----- ----- ----- -0.743 RESID 25 (N): ----- -0.183 ----- ----- ----- 0.176 RESID 26 (C): ----- 0.279 ----- ----- ----- 1.902 RESID 27 (R): ----- 0.293 ----- ----- ----- -0.859 RESID 28 (C): ----- -0.209 ----- ----- ----- -0.170 RESID 29 (I): ----- 1.197 ----- ----- ----- -1.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 30 Average Difference: -0.018 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 27 Average Difference: -0.054 +/- 0.699 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.717 -0.210 RESID 2 (S): H 8.592 8.592 8.418 0.174 RESID 3 (G): H 8.357 8.357 8.481 -0.124 RESID 4 (C): HA 4.800 4.800 4.053 0.747 RESID 4 (C): H 8.340 8.340 8.379 -0.039 RESID 5 (M): HA 4.747 4.747 4.672 0.075 RESID 5 (M): H 8.483 8.483 7.799 0.684 RESID 7 (E): HA 4.003 4.003 4.127 -0.124 RESID 7 (E): H 8.988 8.988 8.829 0.159 RESID 8 (Y): HA 4.190 4.190 4.266 -0.076 RESID 8 (Y): H 7.176 7.176 7.714 -0.538 RESID 9 (C): HA 4.156 4.156 4.063 0.093 RESID 9 (C): H 7.900 7.900 8.500 -0.600 RESID 10 (A): HA 4.022 4.022 4.746 -0.724 RESID 10 (A): H 8.475 8.475 8.689 -0.214 RESID 11 (G): H 7.244 7.244 7.266 -0.022 RESID 12 (Q): HA 4.119 4.119 4.167 -0.048 RESID 12 (Q): H 7.457 7.457 8.221 -0.764 RESID 13 (C): HA 4.952 4.952 4.654 0.298 RESID 13 (C): H 7.630 7.630 7.933 -0.303 RESID 14 (R): HA 4.432 4.432 4.371 0.061 RESID 14 (R): H 8.725 8.725 8.612 0.113 RESID 15 (G): H 8.405 8.405 8.400 0.005 RESID 16 (K): HA 3.839 3.839 4.449 -0.611 RESID 16 (K): H 8.243 8.243 8.209 0.034 RESID 17 (V): HA 3.752 3.752 3.859 -0.107 RESID 17 (V): H 7.990 7.990 8.128 -0.138 RESID 18 (S): HA 4.183 4.183 4.116 0.067 RESID 18 (S): H 8.323 8.323 8.550 -0.227 RESID 19 (Q): HA 3.563 3.563 3.978 -0.415 RESID 19 (Q): H 8.281 8.281 8.536 -0.255 RESID 20 (D): HA 4.391 4.391 4.397 -0.006 RESID 20 (D): H 8.737 8.737 7.859 0.878 RESID 21 (Y): HA 4.161 4.161 4.166 -0.005 RESID 21 (Y): H 7.999 7.999 7.822 0.177 RESID 22 (C): HA 4.430 4.430 4.497 -0.067 RESID 22 (C): H 8.545 8.545 8.034 0.511 RESID 23 (L): HA 4.054 4.054 4.128 -0.074 RESID 23 (L): H 8.217 8.217 7.517 0.700 RESID 24 (K): HA 4.318 4.318 4.314 0.004 RESID 24 (K): H 6.849 6.849 7.450 -0.601 RESID 25 (N): HA 4.687 4.687 4.697 -0.010 RESID 25 (N): H 8.082 8.082 8.271 -0.189 RESID 26 (C): HA 4.443 4.443 4.266 0.177 RESID 26 (C): H 9.940 9.940 7.884 2.056 RESID 27 (R): HA 4.669 4.669 4.720 -0.051 RESID 27 (R): H 7.238 7.238 7.735 -0.497 RESID 28 (C): HA 4.802 4.802 4.577 0.225 RESID 28 (C): H 8.568 8.568 8.671 -0.103 RESID 29 (I): HA 3.510 3.510 3.125 0.385 RESID 29 (I): H 7.528 7.528 8.224 -0.696 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.124 RESID 4 (C): ----- 0.747 ----- ----- ----- -0.039 RESID 5 (M): ----- 0.075 ----- ----- ----- 0.684 RESID 7 (E): ----- -0.124 ----- ----- ----- 0.159 RESID 8 (Y): ----- -0.076 ----- ----- ----- -0.538 RESID 9 (C): ----- 0.093 ----- ----- ----- -0.600 RESID 10 (A): ----- -0.724 ----- ----- ----- -0.214 RESID 11 (G): ----- ----- ----- ----- ----- -0.022 RESID 12 (Q): ----- -0.048 ----- ----- ----- -0.764 RESID 13 (C): ----- 0.298 ----- ----- ----- -0.303 RESID 14 (R): ----- 0.061 ----- ----- ----- 0.113 RESID 15 (G): ----- ----- ----- ----- ----- 0.005 RESID 16 (K): ----- -0.611 ----- ----- ----- 0.034 RESID 17 (V): ----- -0.107 ----- ----- ----- -0.138 RESID 18 (S): ----- 0.067 ----- ----- ----- -0.227 RESID 19 (Q): ----- -0.415 ----- ----- ----- -0.255 RESID 20 (D): ----- -0.006 ----- ----- ----- 0.878 RESID 21 (Y): ----- -0.005 ----- ----- ----- 0.177 RESID 22 (C): ----- -0.067 ----- ----- ----- 0.511 RESID 23 (L): ----- -0.074 ----- ----- ----- 0.700 RESID 24 (K): ----- 0.004 ----- ----- ----- -0.601 RESID 25 (N): ----- -0.010 ----- ----- ----- -0.189 RESID 26 (C): ----- 0.177 ----- ----- ----- 2.056 RESID 27 (R): ----- -0.051 ----- ----- ----- -0.497 RESID 28 (C): ----- 0.225 ----- ----- ----- -0.103 RESID 29 (I): ----- 0.385 ----- ----- ----- -0.696 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 30 Average Difference: -0.026 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 27 Average Difference: -0.007 +/- 0.588 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.470 0.037 RESID 2 (S): H 8.592 8.592 8.581 0.011 RESID 3 (G): H 8.357 8.357 8.107 0.250 RESID 4 (C): HA 4.800 4.800 4.897 -0.097 RESID 4 (C): H 8.340 8.340 8.730 -0.390 RESID 5 (M): HA 4.747 4.747 4.704 0.043 RESID 5 (M): H 8.483 8.483 8.199 0.284 RESID 7 (E): HA 4.003 4.003 4.181 -0.178 RESID 7 (E): H 8.988 8.988 8.849 0.139 RESID 8 (Y): HA 4.190 4.190 4.500 -0.310 RESID 8 (Y): H 7.176 7.176 7.639 -0.463 RESID 9 (C): HA 4.156 4.156 4.016 0.140 RESID 9 (C): H 7.900 7.900 8.769 -0.869 RESID 10 (A): HA 4.022 4.022 4.687 -0.665 RESID 10 (A): H 8.475 8.475 8.058 0.417 RESID 11 (G): H 7.244 7.244 7.440 -0.196 RESID 12 (Q): HA 4.119 4.119 4.127 -0.008 RESID 12 (Q): H 7.457 7.457 7.766 -0.309 RESID 13 (C): HA 4.952 4.952 4.644 0.308 RESID 13 (C): H 7.630 7.630 8.082 -0.452 RESID 14 (R): HA 4.432 4.432 4.557 -0.125 RESID 14 (R): H 8.725 8.725 8.650 0.075 RESID 15 (G): H 8.405 8.405 8.507 -0.102 RESID 16 (K): HA 3.839 3.839 4.570 -0.731 RESID 16 (K): H 8.243 8.243 8.229 0.014 RESID 17 (V): HA 3.752 3.752 4.083 -0.331 RESID 17 (V): H 7.990 7.990 8.298 -0.308 RESID 18 (S): HA 4.183 4.183 4.158 0.025 RESID 18 (S): H 8.323 8.323 8.524 -0.201 RESID 19 (Q): HA 3.563 3.563 4.118 -0.555 RESID 19 (Q): H 8.281 8.281 8.349 -0.068 RESID 20 (D): HA 4.391 4.391 4.383 0.008 RESID 20 (D): H 8.737 8.737 8.652 0.085 RESID 21 (Y): HA 4.161 4.161 4.241 -0.080 RESID 21 (Y): H 7.999 7.999 7.854 0.145 RESID 22 (C): HA 4.430 4.430 4.385 0.045 RESID 22 (C): H 8.545 8.545 7.858 0.687 RESID 23 (L): HA 4.054 4.054 3.983 0.071 RESID 23 (L): H 8.217 8.217 8.227 -0.010 RESID 24 (K): HA 4.318 4.318 4.180 0.138 RESID 24 (K): H 6.849 6.849 7.933 -1.084 RESID 25 (N): HA 4.687 4.687 4.715 -0.028 RESID 25 (N): H 8.082 8.082 7.940 0.142 RESID 26 (C): HA 4.443 4.443 4.301 0.142 RESID 26 (C): H 9.940 9.940 7.863 2.077 RESID 27 (R): HA 4.669 4.669 4.633 0.036 RESID 27 (R): H 7.238 7.238 7.501 -0.263 RESID 28 (C): HA 4.802 4.802 4.884 -0.082 RESID 28 (C): H 8.568 8.568 8.498 0.070 RESID 29 (I): HA 3.510 3.510 3.513 -0.003 RESID 29 (I): H 7.528 7.528 8.588 -1.060 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.250 RESID 4 (C): ----- -0.097 ----- ----- ----- -0.390 RESID 5 (M): ----- 0.043 ----- ----- ----- 0.284 RESID 7 (E): ----- -0.178 ----- ----- ----- 0.139 RESID 8 (Y): ----- -0.310 ----- ----- ----- -0.463 RESID 9 (C): ----- 0.140 ----- ----- ----- -0.869 RESID 10 (A): ----- -0.665 ----- ----- ----- 0.417 RESID 11 (G): ----- ----- ----- ----- ----- -0.196 RESID 12 (Q): ----- -0.008 ----- ----- ----- -0.309 RESID 13 (C): ----- 0.308 ----- ----- ----- -0.452 RESID 14 (R): ----- -0.125 ----- ----- ----- 0.075 RESID 15 (G): ----- ----- ----- ----- ----- -0.102 RESID 16 (K): ----- -0.731 ----- ----- ----- 0.014 RESID 17 (V): ----- -0.331 ----- ----- ----- -0.308 RESID 18 (S): ----- 0.025 ----- ----- ----- -0.201 RESID 19 (Q): ----- -0.555 ----- ----- ----- -0.068 RESID 20 (D): ----- 0.008 ----- ----- ----- 0.085 RESID 21 (Y): ----- -0.080 ----- ----- ----- 0.145 RESID 22 (C): ----- 0.045 ----- ----- ----- 0.687 RESID 23 (L): ----- 0.071 ----- ----- ----- -0.010 RESID 24 (K): ----- 0.138 ----- ----- ----- -1.084 RESID 25 (N): ----- -0.028 ----- ----- ----- 0.142 RESID 26 (C): ----- 0.142 ----- ----- ----- 2.077 RESID 27 (R): ----- 0.036 ----- ----- ----- -0.263 RESID 28 (C): ----- -0.082 ----- ----- ----- 0.070 RESID 29 (I): ----- -0.003 ----- ----- ----- -1.060 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 30 Average Difference: 0.078 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 27 Average Difference: 0.051 +/- 0.591 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.194 0.313 RESID 2 (S): H 8.592 8.592 8.118 0.474 RESID 3 (G): H 8.357 8.357 7.245 1.112 RESID 4 (C): HA 4.800 4.800 4.620 0.180 RESID 4 (C): H 8.340 8.340 8.438 -0.098 RESID 5 (M): HA 4.747 4.747 4.955 -0.208 RESID 5 (M): H 8.483 8.483 7.774 0.709 RESID 7 (E): HA 4.003 4.003 4.095 -0.092 RESID 7 (E): H 8.988 8.988 8.918 0.071 RESID 8 (Y): HA 4.190 4.190 4.392 -0.202 RESID 8 (Y): H 7.176 7.176 7.700 -0.524 RESID 9 (C): HA 4.156 4.156 4.160 -0.004 RESID 9 (C): H 7.900 7.900 8.706 -0.806 RESID 10 (A): HA 4.022 4.022 4.573 -0.551 RESID 10 (A): H 8.475 8.475 8.210 0.265 RESID 11 (G): H 7.244 7.244 7.653 -0.409 RESID 12 (Q): HA 4.119 4.119 4.145 -0.026 RESID 12 (Q): H 7.457 7.457 8.146 -0.689 RESID 13 (C): HA 4.952 4.952 4.629 0.323 RESID 13 (C): H 7.630 7.630 8.138 -0.508 RESID 14 (R): HA 4.432 4.432 4.525 -0.093 RESID 14 (R): H 8.725 8.725 8.809 -0.084 RESID 15 (G): H 8.405 8.405 8.358 0.047 RESID 16 (K): HA 3.839 3.839 4.120 -0.281 RESID 16 (K): H 8.243 8.243 8.403 -0.160 RESID 17 (V): HA 3.752 3.752 3.862 -0.110 RESID 17 (V): H 7.990 7.990 8.144 -0.154 RESID 18 (S): HA 4.183 4.183 4.098 0.085 RESID 18 (S): H 8.323 8.323 8.262 0.061 RESID 19 (Q): HA 3.563 3.563 4.019 -0.456 RESID 19 (Q): H 8.281 8.281 7.846 0.435 RESID 20 (D): HA 4.391 4.391 4.437 -0.046 RESID 20 (D): H 8.737 8.737 8.203 0.534 RESID 21 (Y): HA 4.161 4.161 4.213 -0.052 RESID 21 (Y): H 7.999 7.999 7.826 0.173 RESID 22 (C): HA 4.430 4.430 4.409 0.021 RESID 22 (C): H 8.545 8.545 7.951 0.594 RESID 23 (L): HA 4.054 4.054 3.993 0.061 RESID 23 (L): H 8.217 8.217 7.696 0.521 RESID 24 (K): HA 4.318 4.318 4.269 0.049 RESID 24 (K): H 6.849 6.849 7.668 -0.819 RESID 25 (N): HA 4.687 4.687 4.874 -0.187 RESID 25 (N): H 8.082 8.082 8.112 -0.030 RESID 26 (C): HA 4.443 4.443 4.337 0.106 RESID 26 (C): H 9.940 9.940 7.902 2.038 RESID 27 (R): HA 4.669 4.669 4.700 -0.031 RESID 27 (R): H 7.238 7.238 7.783 -0.545 RESID 28 (C): HA 4.802 4.802 4.405 0.397 RESID 28 (C): H 8.568 8.568 8.515 0.053 RESID 29 (I): HA 3.510 3.510 2.165 1.345 RESID 29 (I): H 7.528 7.528 7.911 -0.383 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 1.112 RESID 4 (C): ----- 0.180 ----- ----- ----- -0.098 RESID 5 (M): ----- -0.208 ----- ----- ----- 0.709 RESID 7 (E): ----- -0.092 ----- ----- ----- 0.071 RESID 8 (Y): ----- -0.202 ----- ----- ----- -0.524 RESID 9 (C): ----- -0.004 ----- ----- ----- -0.806 RESID 10 (A): ----- -0.551 ----- ----- ----- 0.265 RESID 11 (G): ----- ----- ----- ----- ----- -0.409 RESID 12 (Q): ----- -0.026 ----- ----- ----- -0.689 RESID 13 (C): ----- 0.323 ----- ----- ----- -0.508 RESID 14 (R): ----- -0.093 ----- ----- ----- -0.084 RESID 15 (G): ----- ----- ----- ----- ----- 0.047 RESID 16 (K): ----- -0.281 ----- ----- ----- -0.160 RESID 17 (V): ----- -0.110 ----- ----- ----- -0.154 RESID 18 (S): ----- 0.085 ----- ----- ----- 0.061 RESID 19 (Q): ----- -0.456 ----- ----- ----- 0.435 RESID 20 (D): ----- -0.046 ----- ----- ----- 0.534 RESID 21 (Y): ----- -0.052 ----- ----- ----- 0.173 RESID 22 (C): ----- 0.021 ----- ----- ----- 0.594 RESID 23 (L): ----- 0.061 ----- ----- ----- 0.521 RESID 24 (K): ----- 0.049 ----- ----- ----- -0.819 RESID 25 (N): ----- -0.187 ----- ----- ----- -0.030 RESID 26 (C): ----- 0.106 ----- ----- ----- 2.038 RESID 27 (R): ----- -0.031 ----- ----- ----- -0.545 RESID 28 (C): ----- 0.397 ----- ----- ----- 0.053 RESID 29 (I): ----- 1.345 ----- ----- ----- -0.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 30 Average Difference: -0.067 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 27 Average Difference: -0.070 +/- 0.627 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.343 0.164 RESID 2 (S): H 8.592 8.592 8.824 -0.232 RESID 3 (G): H 8.357 8.357 8.621 -0.264 RESID 4 (C): HA 4.800 4.800 4.605 0.195 RESID 4 (C): H 8.340 8.340 7.650 0.690 RESID 5 (M): HA 4.747 4.747 4.758 -0.011 RESID 5 (M): H 8.483 8.483 8.241 0.242 RESID 7 (E): HA 4.003 4.003 4.041 -0.038 RESID 7 (E): H 8.988 8.988 8.998 -0.010 RESID 8 (Y): HA 4.190 4.190 4.255 -0.065 RESID 8 (Y): H 7.176 7.176 7.538 -0.362 RESID 9 (C): HA 4.156 4.156 4.013 0.143 RESID 9 (C): H 7.900 7.900 8.288 -0.388 RESID 10 (A): HA 4.022 4.022 4.703 -0.681 RESID 10 (A): H 8.475 8.475 8.316 0.159 RESID 11 (G): H 7.244 7.244 7.467 -0.223 RESID 12 (Q): HA 4.119 4.119 4.278 -0.159 RESID 12 (Q): H 7.457 7.457 7.862 -0.405 RESID 13 (C): HA 4.952 4.952 4.677 0.275 RESID 13 (C): H 7.630 7.630 7.933 -0.303 RESID 14 (R): HA 4.432 4.432 4.529 -0.097 RESID 14 (R): H 8.725 8.725 8.707 0.018 RESID 15 (G): H 8.405 8.405 8.502 -0.097 RESID 16 (K): HA 3.839 3.839 4.558 -0.719 RESID 16 (K): H 8.243 8.243 8.270 -0.027 RESID 17 (V): HA 3.752 3.752 3.798 -0.046 RESID 17 (V): H 7.990 7.990 8.361 -0.371 RESID 18 (S): HA 4.183 4.183 4.084 0.099 RESID 18 (S): H 8.323 8.323 8.445 -0.122 RESID 19 (Q): HA 3.563 3.563 4.070 -0.507 RESID 19 (Q): H 8.281 8.281 8.268 0.013 RESID 20 (D): HA 4.391 4.391 4.391 -0.000 RESID 20 (D): H 8.737 8.737 8.405 0.332 RESID 21 (Y): HA 4.161 4.161 4.254 -0.093 RESID 21 (Y): H 7.999 7.999 7.746 0.253 RESID 22 (C): HA 4.430 4.430 4.535 -0.105 RESID 22 (C): H 8.545 8.545 7.870 0.675 RESID 23 (L): HA 4.054 4.054 3.991 0.063 RESID 23 (L): H 8.217 8.217 8.081 0.136 RESID 24 (K): HA 4.318 4.318 4.275 0.043 RESID 24 (K): H 6.849 6.849 7.462 -0.613 RESID 25 (N): HA 4.687 4.687 4.851 -0.164 RESID 25 (N): H 8.082 8.082 8.144 -0.062 RESID 26 (C): HA 4.443 4.443 4.205 0.238 RESID 26 (C): H 9.940 9.940 8.321 1.619 RESID 27 (R): HA 4.669 4.669 4.489 0.180 RESID 27 (R): H 7.238 7.238 8.025 -0.787 RESID 28 (C): HA 4.802 4.802 4.807 -0.005 RESID 28 (C): H 8.568 8.568 8.235 0.333 RESID 29 (I): HA 3.510 3.510 3.177 0.333 RESID 29 (I): H 7.528 7.528 8.305 -0.777 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.264 RESID 4 (C): ----- 0.195 ----- ----- ----- 0.690 RESID 5 (M): ----- -0.011 ----- ----- ----- 0.242 RESID 7 (E): ----- -0.038 ----- ----- ----- -0.010 RESID 8 (Y): ----- -0.065 ----- ----- ----- -0.362 RESID 9 (C): ----- 0.143 ----- ----- ----- -0.388 RESID 10 (A): ----- -0.681 ----- ----- ----- 0.159 RESID 11 (G): ----- ----- ----- ----- ----- -0.223 RESID 12 (Q): ----- -0.159 ----- ----- ----- -0.405 RESID 13 (C): ----- 0.275 ----- ----- ----- -0.303 RESID 14 (R): ----- -0.097 ----- ----- ----- 0.018 RESID 15 (G): ----- ----- ----- ----- ----- -0.097 RESID 16 (K): ----- -0.719 ----- ----- ----- -0.027 RESID 17 (V): ----- -0.046 ----- ----- ----- -0.371 RESID 18 (S): ----- 0.099 ----- ----- ----- -0.122 RESID 19 (Q): ----- -0.507 ----- ----- ----- 0.013 RESID 20 (D): ----- -0.000 ----- ----- ----- 0.332 RESID 21 (Y): ----- -0.093 ----- ----- ----- 0.253 RESID 22 (C): ----- -0.105 ----- ----- ----- 0.675 RESID 23 (L): ----- 0.063 ----- ----- ----- 0.136 RESID 24 (K): ----- 0.043 ----- ----- ----- -0.613 RESID 25 (N): ----- -0.164 ----- ----- ----- -0.062 RESID 26 (C): ----- 0.238 ----- ----- ----- 1.619 RESID 27 (R): ----- 0.180 ----- ----- ----- -0.787 RESID 28 (C): ----- -0.005 ----- ----- ----- 0.333 RESID 29 (I): ----- 0.333 ----- ----- ----- -0.777 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: 30 Average Difference: 0.008 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 27 Average Difference: 0.021 +/- 0.496 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 3.203 1.304 RESID 2 (S): H 8.592 8.592 8.210 0.382 RESID 3 (G): H 8.357 8.357 7.422 0.935 RESID 4 (C): HA 4.800 4.800 4.455 0.345 RESID 4 (C): H 8.340 8.340 8.459 -0.119 RESID 5 (M): HA 4.747 4.747 4.916 -0.169 RESID 5 (M): H 8.483 8.483 8.239 0.244 RESID 7 (E): HA 4.003 4.003 4.158 -0.155 RESID 7 (E): H 8.988 8.988 8.979 0.009 RESID 8 (Y): HA 4.190 4.190 4.310 -0.120 RESID 8 (Y): H 7.176 7.176 7.833 -0.657 RESID 9 (C): HA 4.156 4.156 4.042 0.114 RESID 9 (C): H 7.900 7.900 8.019 -0.119 RESID 10 (A): HA 4.022 4.022 4.754 -0.732 RESID 10 (A): H 8.475 8.475 8.519 -0.044 RESID 11 (G): H 7.244 7.244 7.448 -0.204 RESID 12 (Q): HA 4.119 4.119 4.516 -0.397 RESID 12 (Q): H 7.457 7.457 7.523 -0.066 RESID 13 (C): HA 4.952 4.952 4.627 0.325 RESID 13 (C): H 7.630 7.630 8.343 -0.713 RESID 14 (R): HA 4.432 4.432 4.564 -0.132 RESID 14 (R): H 8.725 8.725 8.695 0.030 RESID 15 (G): H 8.405 8.405 8.494 -0.089 RESID 16 (K): HA 3.839 3.839 4.533 -0.694 RESID 16 (K): H 8.243 8.243 8.240 0.003 RESID 17 (V): HA 3.752 3.752 3.701 0.051 RESID 17 (V): H 7.990 7.990 8.290 -0.300 RESID 18 (S): HA 4.183 4.183 4.130 0.053 RESID 18 (S): H 8.323 8.323 8.502 -0.179 RESID 19 (Q): HA 3.563 3.563 4.067 -0.504 RESID 19 (Q): H 8.281 8.281 8.254 0.027 RESID 20 (D): HA 4.391 4.391 4.362 0.029 RESID 20 (D): H 8.737 8.737 8.614 0.123 RESID 21 (Y): HA 4.161 4.161 4.271 -0.110 RESID 21 (Y): H 7.999 7.999 8.131 -0.132 RESID 22 (C): HA 4.430 4.430 4.649 -0.219 RESID 22 (C): H 8.545 8.545 7.955 0.590 RESID 23 (L): HA 4.054 4.054 3.963 0.091 RESID 23 (L): H 8.217 8.217 8.651 -0.434 RESID 24 (K): HA 4.318 4.318 4.145 0.173 RESID 24 (K): H 6.849 6.849 7.843 -0.994 RESID 25 (N): HA 4.687 4.687 4.882 -0.195 RESID 25 (N): H 8.082 8.082 8.088 -0.006 RESID 26 (C): HA 4.443 4.443 4.274 0.169 RESID 26 (C): H 9.940 9.940 8.000 1.940 RESID 27 (R): HA 4.669 4.669 4.676 -0.007 RESID 27 (R): H 7.238 7.238 7.737 -0.499 RESID 28 (C): HA 4.802 4.802 4.858 -0.056 RESID 28 (C): H 8.568 8.568 8.550 0.018 RESID 29 (I): HA 3.510 3.510 2.865 0.645 RESID 29 (I): H 7.528 7.528 8.450 -0.922 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.935 RESID 4 (C): ----- 0.345 ----- ----- ----- -0.119 RESID 5 (M): ----- -0.169 ----- ----- ----- 0.244 RESID 7 (E): ----- -0.155 ----- ----- ----- 0.009 RESID 8 (Y): ----- -0.120 ----- ----- ----- -0.657 RESID 9 (C): ----- 0.114 ----- ----- ----- -0.119 RESID 10 (A): ----- -0.732 ----- ----- ----- -0.044 RESID 11 (G): ----- ----- ----- ----- ----- -0.204 RESID 12 (Q): ----- -0.397 ----- ----- ----- -0.066 RESID 13 (C): ----- 0.325 ----- ----- ----- -0.713 RESID 14 (R): ----- -0.132 ----- ----- ----- 0.030 RESID 15 (G): ----- ----- ----- ----- ----- -0.089 RESID 16 (K): ----- -0.694 ----- ----- ----- 0.003 RESID 17 (V): ----- 0.051 ----- ----- ----- -0.300 RESID 18 (S): ----- 0.053 ----- ----- ----- -0.179 RESID 19 (Q): ----- -0.504 ----- ----- ----- 0.027 RESID 20 (D): ----- 0.029 ----- ----- ----- 0.123 RESID 21 (Y): ----- -0.110 ----- ----- ----- -0.132 RESID 22 (C): ----- -0.219 ----- ----- ----- 0.590 RESID 23 (L): ----- 0.091 ----- ----- ----- -0.434 RESID 24 (K): ----- 0.173 ----- ----- ----- -0.994 RESID 25 (N): ----- -0.195 ----- ----- ----- -0.006 RESID 26 (C): ----- 0.169 ----- ----- ----- 1.940 RESID 27 (R): ----- -0.007 ----- ----- ----- -0.499 RESID 28 (C): ----- -0.056 ----- ----- ----- 0.018 RESID 29 (I): ----- 0.645 ----- ----- ----- -0.922 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 30 Average Difference: -0.031 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 27 Average Difference: 0.044 +/- 0.575 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.516 -0.009 RESID 2 (S): H 8.592 8.592 8.453 0.139 RESID 3 (G): H 8.357 8.357 8.279 0.078 RESID 4 (C): HA 4.800 4.800 4.472 0.328 RESID 4 (C): H 8.340 8.340 8.507 -0.167 RESID 5 (M): HA 4.747 4.747 4.501 0.246 RESID 5 (M): H 8.483 8.483 8.054 0.429 RESID 7 (E): HA 4.003 4.003 4.097 -0.094 RESID 7 (E): H 8.988 8.988 8.861 0.127 RESID 8 (Y): HA 4.190 4.190 4.177 0.013 RESID 8 (Y): H 7.176 7.176 7.698 -0.522 RESID 9 (C): HA 4.156 4.156 4.184 -0.028 RESID 9 (C): H 7.900 7.900 8.151 -0.251 RESID 10 (A): HA 4.022 4.022 4.430 -0.408 RESID 10 (A): H 8.475 8.475 8.412 0.063 RESID 11 (G): H 7.244 7.244 7.551 -0.307 RESID 12 (Q): HA 4.119 4.119 4.293 -0.174 RESID 12 (Q): H 7.457 7.457 7.682 -0.225 RESID 13 (C): HA 4.952 4.952 4.638 0.314 RESID 13 (C): H 7.630 7.630 8.205 -0.575 RESID 14 (R): HA 4.432 4.432 4.538 -0.106 RESID 14 (R): H 8.725 8.725 8.624 0.101 RESID 15 (G): H 8.405 8.405 8.514 -0.109 RESID 16 (K): HA 3.839 3.839 4.542 -0.703 RESID 16 (K): H 8.243 8.243 8.174 0.069 RESID 17 (V): HA 3.752 3.752 3.715 0.037 RESID 17 (V): H 7.990 7.990 8.314 -0.324 RESID 18 (S): HA 4.183 4.183 4.124 0.059 RESID 18 (S): H 8.323 8.323 8.639 -0.316 RESID 19 (Q): HA 3.563 3.563 4.107 -0.544 RESID 19 (Q): H 8.281 8.281 8.291 -0.010 RESID 20 (D): HA 4.391 4.391 4.408 -0.017 RESID 20 (D): H 8.737 8.737 8.403 0.334 RESID 21 (Y): HA 4.161 4.161 4.207 -0.046 RESID 21 (Y): H 7.999 7.999 8.413 -0.414 RESID 22 (C): HA 4.430 4.430 4.451 -0.021 RESID 22 (C): H 8.545 8.545 8.087 0.458 RESID 23 (L): HA 4.054 4.054 4.368 -0.314 RESID 23 (L): H 8.217 8.217 7.558 0.659 RESID 24 (K): HA 4.318 4.318 4.244 0.074 RESID 24 (K): H 6.849 6.849 7.453 -0.604 RESID 25 (N): HA 4.687 4.687 4.867 -0.180 RESID 25 (N): H 8.082 8.082 8.126 -0.044 RESID 26 (C): HA 4.443 4.443 4.331 0.112 RESID 26 (C): H 9.940 9.940 7.985 1.955 RESID 27 (R): HA 4.669 4.669 4.716 -0.047 RESID 27 (R): H 7.238 7.238 7.878 -0.640 RESID 28 (C): HA 4.802 4.802 4.789 0.013 RESID 28 (C): H 8.568 8.568 8.522 0.046 RESID 29 (I): HA 3.510 3.510 3.337 0.173 RESID 29 (I): H 7.528 7.528 8.386 -0.858 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.078 RESID 4 (C): ----- 0.328 ----- ----- ----- -0.167 RESID 5 (M): ----- 0.246 ----- ----- ----- 0.429 RESID 7 (E): ----- -0.094 ----- ----- ----- 0.127 RESID 8 (Y): ----- 0.013 ----- ----- ----- -0.522 RESID 9 (C): ----- -0.028 ----- ----- ----- -0.251 RESID 10 (A): ----- -0.408 ----- ----- ----- 0.063 RESID 11 (G): ----- ----- ----- ----- ----- -0.307 RESID 12 (Q): ----- -0.174 ----- ----- ----- -0.225 RESID 13 (C): ----- 0.314 ----- ----- ----- -0.575 RESID 14 (R): ----- -0.106 ----- ----- ----- 0.101 RESID 15 (G): ----- ----- ----- ----- ----- -0.109 RESID 16 (K): ----- -0.703 ----- ----- ----- 0.069 RESID 17 (V): ----- 0.037 ----- ----- ----- -0.324 RESID 18 (S): ----- 0.059 ----- ----- ----- -0.316 RESID 19 (Q): ----- -0.544 ----- ----- ----- -0.010 RESID 20 (D): ----- -0.017 ----- ----- ----- 0.334 RESID 21 (Y): ----- -0.046 ----- ----- ----- -0.414 RESID 22 (C): ----- -0.021 ----- ----- ----- 0.458 RESID 23 (L): ----- -0.314 ----- ----- ----- 0.659 RESID 24 (K): ----- 0.074 ----- ----- ----- -0.604 RESID 25 (N): ----- -0.180 ----- ----- ----- -0.044 RESID 26 (C): ----- 0.112 ----- ----- ----- 1.955 RESID 27 (R): ----- -0.047 ----- ----- ----- -0.640 RESID 28 (C): ----- 0.013 ----- ----- ----- 0.046 RESID 29 (I): ----- 0.173 ----- ----- ----- -0.858 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 30 Average Difference: -0.003 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 27 Average Difference: 0.034 +/- 0.538 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.738 -0.231 RESID 2 (S): H 8.592 8.592 8.438 0.154 RESID 3 (G): H 8.357 8.357 8.104 0.253 RESID 4 (C): HA 4.800 4.800 4.653 0.147 RESID 4 (C): H 8.340 8.340 8.611 -0.271 RESID 5 (M): HA 4.747 4.747 4.661 0.086 RESID 5 (M): H 8.483 8.483 8.043 0.440 RESID 7 (E): HA 4.003 4.003 4.143 -0.140 RESID 7 (E): H 8.988 8.988 8.952 0.036 RESID 8 (Y): HA 4.190 4.190 4.350 -0.160 RESID 8 (Y): H 7.176 7.176 7.682 -0.506 RESID 9 (C): HA 4.156 4.156 4.037 0.119 RESID 9 (C): H 7.900 7.900 8.654 -0.754 RESID 10 (A): HA 4.022 4.022 4.621 -0.599 RESID 10 (A): H 8.475 8.475 8.353 0.122 RESID 11 (G): H 7.244 7.244 7.652 -0.408 RESID 12 (Q): HA 4.119 4.119 4.545 -0.426 RESID 12 (Q): H 7.457 7.457 7.729 -0.272 RESID 13 (C): HA 4.952 4.952 4.606 0.346 RESID 13 (C): H 7.630 7.630 8.106 -0.476 RESID 14 (R): HA 4.432 4.432 4.546 -0.114 RESID 14 (R): H 8.725 8.725 8.733 -0.008 RESID 15 (G): H 8.405 8.405 8.641 -0.236 RESID 16 (K): HA 3.839 3.839 4.509 -0.670 RESID 16 (K): H 8.243 8.243 8.337 -0.094 RESID 17 (V): HA 3.752 3.752 3.827 -0.075 RESID 17 (V): H 7.990 7.990 8.379 -0.389 RESID 18 (S): HA 4.183 4.183 4.059 0.124 RESID 18 (S): H 8.323 8.323 8.611 -0.288 RESID 19 (Q): HA 3.563 3.563 4.044 -0.481 RESID 19 (Q): H 8.281 8.281 8.277 0.004 RESID 20 (D): HA 4.391 4.391 4.371 0.020 RESID 20 (D): H 8.737 8.737 8.188 0.549 RESID 21 (Y): HA 4.161 4.161 4.226 -0.065 RESID 21 (Y): H 7.999 7.999 7.846 0.153 RESID 22 (C): HA 4.430 4.430 4.347 0.083 RESID 22 (C): H 8.545 8.545 8.010 0.535 RESID 23 (L): HA 4.054 4.054 4.007 0.047 RESID 23 (L): H 8.217 8.217 7.912 0.305 RESID 24 (K): HA 4.318 4.318 4.146 0.172 RESID 24 (K): H 6.849 6.849 7.611 -0.762 RESID 25 (N): HA 4.687 4.687 4.659 0.028 RESID 25 (N): H 8.082 8.082 8.144 -0.062 RESID 26 (C): HA 4.443 4.443 4.245 0.198 RESID 26 (C): H 9.940 9.940 8.002 1.938 RESID 27 (R): HA 4.669 4.669 4.700 -0.031 RESID 27 (R): H 7.238 7.238 7.615 -0.377 RESID 28 (C): HA 4.802 4.802 4.700 0.102 RESID 28 (C): H 8.568 8.568 8.534 0.034 RESID 29 (I): HA 3.510 3.510 3.328 0.182 RESID 29 (I): H 7.528 7.528 8.410 -0.882 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.253 RESID 4 (C): ----- 0.147 ----- ----- ----- -0.271 RESID 5 (M): ----- 0.086 ----- ----- ----- 0.440 RESID 7 (E): ----- -0.140 ----- ----- ----- 0.036 RESID 8 (Y): ----- -0.160 ----- ----- ----- -0.506 RESID 9 (C): ----- 0.119 ----- ----- ----- -0.754 RESID 10 (A): ----- -0.599 ----- ----- ----- 0.122 RESID 11 (G): ----- ----- ----- ----- ----- -0.408 RESID 12 (Q): ----- -0.426 ----- ----- ----- -0.272 RESID 13 (C): ----- 0.346 ----- ----- ----- -0.476 RESID 14 (R): ----- -0.114 ----- ----- ----- -0.008 RESID 15 (G): ----- ----- ----- ----- ----- -0.236 RESID 16 (K): ----- -0.670 ----- ----- ----- -0.094 RESID 17 (V): ----- -0.075 ----- ----- ----- -0.389 RESID 18 (S): ----- 0.124 ----- ----- ----- -0.288 RESID 19 (Q): ----- -0.481 ----- ----- ----- 0.004 RESID 20 (D): ----- 0.020 ----- ----- ----- 0.549 RESID 21 (Y): ----- -0.065 ----- ----- ----- 0.153 RESID 22 (C): ----- 0.083 ----- ----- ----- 0.535 RESID 23 (L): ----- 0.047 ----- ----- ----- 0.305 RESID 24 (K): ----- 0.172 ----- ----- ----- -0.762 RESID 25 (N): ----- 0.028 ----- ----- ----- -0.062 RESID 26 (C): ----- 0.198 ----- ----- ----- 1.938 RESID 27 (R): ----- -0.031 ----- ----- ----- -0.377 RESID 28 (C): ----- 0.102 ----- ----- ----- 0.034 RESID 29 (I): ----- 0.182 ----- ----- ----- -0.882 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 30 Average Difference: 0.017 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 27 Average Difference: 0.047 +/- 0.550 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.631 -0.124 RESID 2 (S): H 8.592 8.592 8.504 0.088 RESID 3 (G): H 8.357 8.357 8.174 0.183 RESID 4 (C): HA 4.800 4.800 4.580 0.220 RESID 4 (C): H 8.340 8.340 8.614 -0.274 RESID 5 (M): HA 4.747 4.747 4.648 0.099 RESID 5 (M): H 8.483 8.483 8.034 0.449 RESID 7 (E): HA 4.003 4.003 4.183 -0.180 RESID 7 (E): H 8.988 8.988 9.027 -0.039 RESID 8 (Y): HA 4.190 4.190 4.347 -0.157 RESID 8 (Y): H 7.176 7.176 7.651 -0.475 RESID 9 (C): HA 4.156 4.156 4.047 0.109 RESID 9 (C): H 7.900 7.900 8.500 -0.600 RESID 10 (A): HA 4.022 4.022 4.442 -0.420 RESID 10 (A): H 8.475 8.475 8.230 0.245 RESID 11 (G): H 7.244 7.244 8.283 -1.039 RESID 12 (Q): HA 4.119 4.119 4.130 -0.011 RESID 12 (Q): H 7.457 7.457 7.730 -0.273 RESID 13 (C): HA 4.952 4.952 4.551 0.401 RESID 13 (C): H 7.630 7.630 8.146 -0.516 RESID 14 (R): HA 4.432 4.432 4.416 0.016 RESID 14 (R): H 8.725 8.725 8.622 0.103 RESID 15 (G): H 8.405 8.405 8.650 -0.245 RESID 16 (K): HA 3.839 3.839 4.480 -0.641 RESID 16 (K): H 8.243 8.243 8.382 -0.139 RESID 17 (V): HA 3.752 3.752 3.819 -0.067 RESID 17 (V): H 7.990 7.990 8.378 -0.388 RESID 18 (S): HA 4.183 4.183 4.112 0.071 RESID 18 (S): H 8.323 8.323 8.547 -0.224 RESID 19 (Q): HA 3.563 3.563 4.030 -0.467 RESID 19 (Q): H 8.281 8.281 8.135 0.146 RESID 20 (D): HA 4.391 4.391 4.383 0.008 RESID 20 (D): H 8.737 8.737 8.518 0.219 RESID 21 (Y): HA 4.161 4.161 4.232 -0.071 RESID 21 (Y): H 7.999 7.999 8.066 -0.067 RESID 22 (C): HA 4.430 4.430 4.419 0.011 RESID 22 (C): H 8.545 8.545 7.853 0.692 RESID 23 (L): HA 4.054 4.054 4.045 0.009 RESID 23 (L): H 8.217 8.217 7.875 0.342 RESID 24 (K): HA 4.318 4.318 4.262 0.056 RESID 24 (K): H 6.849 6.849 7.460 -0.611 RESID 25 (N): HA 4.687 4.687 4.763 -0.076 RESID 25 (N): H 8.082 8.082 8.115 -0.033 RESID 26 (C): HA 4.443 4.443 4.319 0.124 RESID 26 (C): H 9.940 9.940 7.650 2.290 RESID 27 (R): HA 4.669 4.669 4.597 0.072 RESID 27 (R): H 7.238 7.238 7.720 -0.482 RESID 28 (C): HA 4.802 4.802 4.609 0.193 RESID 28 (C): H 8.568 8.568 8.684 -0.116 RESID 29 (I): HA 3.510 3.510 3.354 0.156 RESID 29 (I): H 7.528 7.528 8.460 -0.932 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.183 RESID 4 (C): ----- 0.220 ----- ----- ----- -0.274 RESID 5 (M): ----- 0.099 ----- ----- ----- 0.449 RESID 7 (E): ----- -0.180 ----- ----- ----- -0.039 RESID 8 (Y): ----- -0.157 ----- ----- ----- -0.475 RESID 9 (C): ----- 0.109 ----- ----- ----- -0.600 RESID 10 (A): ----- -0.420 ----- ----- ----- 0.245 RESID 11 (G): ----- ----- ----- ----- ----- -1.039 RESID 12 (Q): ----- -0.011 ----- ----- ----- -0.273 RESID 13 (C): ----- 0.401 ----- ----- ----- -0.516 RESID 14 (R): ----- 0.016 ----- ----- ----- 0.103 RESID 15 (G): ----- ----- ----- ----- ----- -0.245 RESID 16 (K): ----- -0.641 ----- ----- ----- -0.139 RESID 17 (V): ----- -0.067 ----- ----- ----- -0.388 RESID 18 (S): ----- 0.071 ----- ----- ----- -0.224 RESID 19 (Q): ----- -0.467 ----- ----- ----- 0.146 RESID 20 (D): ----- 0.008 ----- ----- ----- 0.219 RESID 21 (Y): ----- -0.071 ----- ----- ----- -0.067 RESID 22 (C): ----- 0.011 ----- ----- ----- 0.692 RESID 23 (L): ----- 0.009 ----- ----- ----- 0.342 RESID 24 (K): ----- 0.056 ----- ----- ----- -0.611 RESID 25 (N): ----- -0.076 ----- ----- ----- -0.033 RESID 26 (C): ----- 0.124 ----- ----- ----- 2.290 RESID 27 (R): ----- 0.072 ----- ----- ----- -0.482 RESID 28 (C): ----- 0.193 ----- ----- ----- -0.116 RESID 29 (I): ----- 0.156 ----- ----- ----- -0.932 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 30 Average Difference: -0.014 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 27 Average Difference: 0.063 +/- 0.619 ppm