For BMRB entry 19309: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.463 -0.123 RESID 2 (A): H 8.600 8.600 8.374 0.226 RESID 3 (E): HA 4.240 4.240 4.448 -0.208 RESID 3 (E): H 8.080 8.080 8.475 -0.395 RESID 4 (F): HA 4.580 4.580 4.644 -0.064 RESID 4 (F): H 7.920 7.920 8.748 -0.828 RESID 5 (R): HA 4.290 4.290 4.759 -0.469 RESID 5 (R): H 8.310 8.310 8.581 -0.271 RESID 6 (H): HA 4.630 4.630 4.874 -0.244 RESID 6 (H): H 8.300 8.300 8.605 -0.305 RESID 7 (D): HA 4.630 4.630 4.636 -0.006 RESID 7 (D): H 8.420 8.420 8.683 -0.263 RESID 8 (S): HA 4.290 4.290 4.614 -0.324 RESID 8 (S): H 8.100 8.100 7.683 0.417 RESID 9 (G): H 8.070 8.070 8.342 -0.272 RESID 10 (Y): HA 4.500 4.500 4.762 -0.262 RESID 10 (Y): H 8.010 8.010 8.313 -0.303 RESID 11 (E): HA 4.340 4.340 4.672 -0.332 RESID 11 (E): H 8.230 8.230 8.793 -0.563 RESID 12 (V): HA 4.150 4.150 4.613 -0.463 RESID 12 (V): H 7.780 7.780 8.173 -0.393 RESID 13 (H): HA 4.630 4.630 4.409 0.221 RESID 13 (H): H 8.370 8.370 8.740 -0.370 RESID 14 (H): HA 4.630 4.630 4.626 0.004 RESID 14 (H): H 8.280 8.280 8.317 -0.037 RESID 15 (Q): HA 4.270 4.270 4.386 -0.116 RESID 15 (Q): H 8.300 8.300 8.537 -0.237 RESID 16 (K): HA 4.280 4.280 4.402 -0.122 RESID 16 (K): H 8.240 8.240 8.698 -0.458 RESID 17 (L): HA 4.350 4.350 4.704 -0.354 RESID 17 (L): H 8.020 8.020 7.792 0.228 RESID 18 (V): HA 4.110 4.110 4.140 -0.030 RESID 18 (V): H 7.740 7.740 8.283 -0.543 RESID 19 (F): HA 4.550 4.550 4.640 -0.090 RESID 19 (F): H 7.930 7.930 7.971 -0.041 RESID 20 (F): HA 4.590 4.590 4.580 0.010 RESID 20 (F): H 8.120 8.120 7.966 0.154 RESID 21 (A): HA 4.350 4.350 4.271 0.079 RESID 21 (A): H 8.190 8.190 8.799 -0.609 RESID 22 (E): HA 4.330 4.330 4.386 -0.056 RESID 22 (E): H 8.030 8.030 7.922 0.108 RESID 23 (D): HA 4.630 4.630 4.729 -0.099 RESID 23 (D): H 8.280 8.280 8.547 -0.267 RESID 24 (V): HA 4.180 4.180 4.098 0.082 RESID 24 (V): H 7.680 7.680 8.262 -0.582 RESID 25 (G): H 8.150 8.150 8.304 -0.154 RESID 26 (S): HA 4.380 4.380 4.527 -0.147 RESID 26 (S): H 7.970 7.970 8.246 -0.276 RESID 27 (N): HA 4.580 4.580 4.771 -0.191 RESID 27 (N): H 8.270 8.270 8.694 -0.424 RESID 28 (K): HA 4.180 4.180 4.315 -0.135 RESID 28 (K): H 8.000 8.000 8.272 -0.272 RESID 29 (G): H 8.150 8.150 8.416 -0.266 RESID 30 (A): HA 4.360 4.360 4.533 -0.173 RESID 30 (A): H 7.890 7.890 8.088 -0.198 RESID 31 (I): HA 4.190 4.190 4.361 -0.171 RESID 31 (I): H 7.920 7.920 8.254 -0.334 RESID 32 (I): HA 4.190 4.190 4.301 -0.111 RESID 32 (I): H 7.740 7.740 8.485 -0.745 RESID 33 (G): H 8.110 8.110 8.325 -0.215 RESID 34 (L): HA 4.360 4.360 4.627 -0.267 RESID 34 (L): H 7.890 7.890 8.216 -0.326 RESID 35 (M): HA 4.390 4.390 4.755 -0.365 RESID 35 (M): H 8.180 8.180 8.473 -0.293 RESID 36 (V): HA 4.180 4.180 4.375 -0.195 RESID 36 (V): H 7.660 7.660 8.447 -0.787 RESID 37 (G): H 8.220 8.220 8.522 -0.302 RESID 38 (G): H 8.050 8.050 8.242 -0.192 RESID 39 (V): HA 4.350 4.350 4.455 -0.105 RESID 39 (V): H 7.810 7.810 7.844 -0.034 N HA C CA CB H RESID 3 (E): ----- -0.208 ----- ----- ----- -0.395 RESID 4 (F): ----- -0.064 ----- ----- ----- -0.828 RESID 5 (R): ----- -0.469 ----- ----- ----- -0.271 RESID 6 (H): ----- -0.244 ----- ----- ----- -0.305 RESID 7 (D): ----- -0.006 ----- ----- ----- -0.263 RESID 8 (S): ----- -0.324 ----- ----- ----- 0.417 RESID 9 (G): ----- ----- ----- ----- ----- -0.272 RESID 10 (Y): ----- -0.262 ----- ----- ----- -0.303 RESID 11 (E): ----- -0.332 ----- ----- ----- -0.563 RESID 12 (V): ----- -0.463 ----- ----- ----- -0.393 RESID 13 (H): ----- 0.221 ----- ----- ----- -0.370 RESID 14 (H): ----- 0.004 ----- ----- ----- -0.037 RESID 15 (Q): ----- -0.116 ----- ----- ----- -0.237 RESID 16 (K): ----- -0.122 ----- ----- ----- -0.458 RESID 17 (L): ----- -0.354 ----- ----- ----- 0.228 RESID 18 (V): ----- -0.030 ----- ----- ----- -0.543 RESID 19 (F): ----- -0.090 ----- ----- ----- -0.041 RESID 20 (F): ----- 0.010 ----- ----- ----- 0.154 RESID 21 (A): ----- 0.079 ----- ----- ----- -0.609 RESID 22 (E): ----- -0.056 ----- ----- ----- 0.108 RESID 23 (D): ----- -0.099 ----- ----- ----- -0.267 RESID 24 (V): ----- 0.082 ----- ----- ----- -0.582 RESID 25 (G): ----- ----- ----- ----- ----- -0.154 RESID 26 (S): ----- -0.147 ----- ----- ----- -0.276 RESID 27 (N): ----- -0.191 ----- ----- ----- -0.424 RESID 28 (K): ----- -0.135 ----- ----- ----- -0.272 RESID 29 (G): ----- ----- ----- ----- ----- -0.266 RESID 30 (A): ----- -0.173 ----- ----- ----- -0.198 RESID 31 (I): ----- -0.171 ----- ----- ----- -0.334 RESID 32 (I): ----- -0.111 ----- ----- ----- -0.745 RESID 33 (G): ----- ----- ----- ----- ----- -0.215 RESID 34 (L): ----- -0.267 ----- ----- ----- -0.326 RESID 35 (M): ----- -0.365 ----- ----- ----- -0.293 RESID 36 (V): ----- -0.195 ----- ----- ----- -0.787 RESID 37 (G): ----- ----- ----- ----- ----- -0.302 RESID 38 (G): ----- ----- ----- ----- ----- -0.192 RESID 39 (V): ----- -0.105 ----- ----- ----- -0.034 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 44 Average Difference: 0.144 +/- 0.151 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: 0.385 ppm Count: 38 Average Difference: 0.274 +/- 0.273 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.533 -0.193 RESID 2 (A): H 8.600 8.600 8.140 0.460 RESID 3 (E): HA 4.240 4.240 4.518 -0.278 RESID 3 (E): H 8.080 8.080 8.434 -0.354 RESID 4 (F): HA 4.580 4.580 4.714 -0.134 RESID 4 (F): H 7.920 7.920 8.605 -0.685 RESID 5 (R): HA 4.290 4.290 4.718 -0.428 RESID 5 (R): H 8.310 8.310 8.856 -0.546 RESID 6 (H): HA 4.630 4.630 4.377 0.253 RESID 6 (H): H 8.300 8.300 8.960 -0.660 RESID 7 (D): HA 4.630 4.630 4.633 -0.003 RESID 7 (D): H 8.420 8.420 8.008 0.412 RESID 8 (S): HA 4.290 4.290 4.436 -0.146 RESID 8 (S): H 8.100 8.100 8.028 0.072 RESID 9 (G): H 8.070 8.070 7.740 0.330 RESID 10 (Y): HA 4.500 4.500 4.634 -0.134 RESID 10 (Y): H 8.010 8.010 7.805 0.205 RESID 11 (E): HA 4.340 4.340 4.358 -0.018 RESID 11 (E): H 8.230 8.230 8.656 -0.426 RESID 12 (V): HA 4.150 4.150 4.428 -0.278 RESID 12 (V): H 7.780 7.780 8.475 -0.695 RESID 13 (H): HA 4.630 4.630 4.497 0.133 RESID 13 (H): H 8.370 8.370 8.612 -0.242 RESID 14 (H): HA 4.630 4.630 4.719 -0.089 RESID 14 (H): H 8.280 8.280 8.206 0.074 RESID 15 (Q): HA 4.270 4.270 4.366 -0.096 RESID 15 (Q): H 8.300 8.300 8.513 -0.213 RESID 16 (K): HA 4.280 4.280 4.496 -0.216 RESID 16 (K): H 8.240 8.240 8.588 -0.348 RESID 17 (L): HA 4.350 4.350 4.580 -0.230 RESID 17 (L): H 8.020 8.020 7.742 0.278 RESID 18 (V): HA 4.110 4.110 4.098 0.012 RESID 18 (V): H 7.740 7.740 8.197 -0.457 RESID 19 (F): HA 4.550 4.550 4.578 -0.028 RESID 19 (F): H 7.930 7.930 7.731 0.199 RESID 20 (F): HA 4.590 4.590 4.517 0.073 RESID 20 (F): H 8.120 8.120 7.994 0.126 RESID 21 (A): HA 4.350 4.350 4.593 -0.243 RESID 21 (A): H 8.190 8.190 8.941 -0.751 RESID 22 (E): HA 4.330 4.330 4.473 -0.143 RESID 22 (E): H 8.030 8.030 7.914 0.116 RESID 23 (D): HA 4.630 4.630 4.605 0.025 RESID 23 (D): H 8.280 8.280 8.754 -0.474 RESID 24 (V): HA 4.180 4.180 4.225 -0.045 RESID 24 (V): H 7.680 7.680 7.888 -0.208 RESID 25 (G): H 8.150 8.150 8.798 -0.648 RESID 26 (S): HA 4.380 4.380 4.492 -0.112 RESID 26 (S): H 7.970 7.970 8.047 -0.077 RESID 27 (N): HA 4.580 4.580 4.656 -0.076 RESID 27 (N): H 8.270 8.270 8.625 -0.355 RESID 28 (K): HA 4.180 4.180 4.640 -0.460 RESID 28 (K): H 8.000 8.000 8.111 -0.111 RESID 29 (G): H 8.150 8.150 8.528 -0.378 RESID 30 (A): HA 4.360 4.360 4.668 -0.308 RESID 30 (A): H 7.890 7.890 8.083 -0.193 RESID 31 (I): HA 4.190 4.190 4.315 -0.125 RESID 31 (I): H 7.920 7.920 8.616 -0.696 RESID 32 (I): HA 4.190 4.190 4.608 -0.418 RESID 32 (I): H 7.740 7.740 8.420 -0.680 RESID 33 (G): H 8.110 8.110 7.994 0.116 RESID 34 (L): HA 4.360 4.360 4.666 -0.306 RESID 34 (L): H 7.890 7.890 8.087 -0.197 RESID 35 (M): HA 4.390 4.390 4.599 -0.209 RESID 35 (M): H 8.180 8.180 8.432 -0.252 RESID 36 (V): HA 4.180 4.180 4.220 -0.040 RESID 36 (V): H 7.660 7.660 8.592 -0.932 RESID 37 (G): H 8.220 8.220 8.167 0.053 RESID 38 (G): H 8.050 8.050 8.317 -0.267 RESID 39 (V): HA 4.350 4.350 4.345 0.005 RESID 39 (V): H 7.810 7.810 8.272 -0.462 N HA C CA CB H RESID 3 (E): ----- -0.278 ----- ----- ----- -0.354 RESID 4 (F): ----- -0.134 ----- ----- ----- -0.685 RESID 5 (R): ----- -0.428 ----- ----- ----- -0.546 RESID 6 (H): ----- 0.253 ----- ----- ----- -0.660 RESID 7 (D): ----- -0.003 ----- ----- ----- 0.412 RESID 8 (S): ----- -0.146 ----- ----- ----- 0.072 RESID 9 (G): ----- ----- ----- ----- ----- 0.330 RESID 10 (Y): ----- -0.134 ----- ----- ----- 0.205 RESID 11 (E): ----- -0.018 ----- ----- ----- -0.426 RESID 12 (V): ----- -0.278 ----- ----- ----- -0.695 RESID 13 (H): ----- 0.133 ----- ----- ----- -0.242 RESID 14 (H): ----- -0.089 ----- ----- ----- 0.074 RESID 15 (Q): ----- -0.096 ----- ----- ----- -0.213 RESID 16 (K): ----- -0.216 ----- ----- ----- -0.348 RESID 17 (L): ----- -0.230 ----- ----- ----- 0.278 RESID 18 (V): ----- 0.012 ----- ----- ----- -0.457 RESID 19 (F): ----- -0.028 ----- ----- ----- 0.199 RESID 20 (F): ----- 0.073 ----- ----- ----- 0.126 RESID 21 (A): ----- -0.243 ----- ----- ----- -0.751 RESID 22 (E): ----- -0.143 ----- ----- ----- 0.116 RESID 23 (D): ----- 0.025 ----- ----- ----- -0.474 RESID 24 (V): ----- -0.045 ----- ----- ----- -0.208 RESID 25 (G): ----- ----- ----- ----- ----- -0.648 RESID 26 (S): ----- -0.112 ----- ----- ----- -0.077 RESID 27 (N): ----- -0.076 ----- ----- ----- -0.355 RESID 28 (K): ----- -0.460 ----- ----- ----- -0.111 RESID 29 (G): ----- ----- ----- ----- ----- -0.378 RESID 30 (A): ----- -0.308 ----- ----- ----- -0.193 RESID 31 (I): ----- -0.125 ----- ----- ----- -0.696 RESID 32 (I): ----- -0.418 ----- ----- ----- -0.680 RESID 33 (G): ----- ----- ----- ----- ----- 0.116 RESID 34 (L): ----- -0.306 ----- ----- ----- -0.197 RESID 35 (M): ----- -0.209 ----- ----- ----- -0.252 RESID 36 (V): ----- -0.040 ----- ----- ----- -0.932 RESID 37 (G): ----- ----- ----- ----- ----- 0.053 RESID 38 (G): ----- ----- ----- ----- ----- -0.267 RESID 39 (V): ----- 0.005 ----- ----- ----- -0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 44 Average Difference: 0.143 +/- 0.155 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: 0.426 ppm Count: 38 Average Difference: 0.233 +/- 0.362 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.433 -0.093 RESID 2 (A): H 8.600 8.600 8.360 0.240 RESID 3 (E): HA 4.240 4.240 4.506 -0.266 RESID 3 (E): H 8.080 8.080 8.443 -0.363 RESID 4 (F): HA 4.580 4.580 4.661 -0.081 RESID 4 (F): H 7.920 7.920 8.683 -0.763 RESID 5 (R): HA 4.290 4.290 4.598 -0.308 RESID 5 (R): H 8.310 8.310 8.742 -0.432 RESID 6 (H): HA 4.630 4.630 4.736 -0.106 RESID 6 (H): H 8.300 8.300 8.611 -0.311 RESID 7 (D): HA 4.630 4.630 4.617 0.013 RESID 7 (D): H 8.420 8.420 8.815 -0.395 RESID 8 (S): HA 4.290 4.290 4.660 -0.370 RESID 8 (S): H 8.100 8.100 8.205 -0.105 RESID 9 (G): H 8.070 8.070 8.215 -0.145 RESID 10 (Y): HA 4.500 4.500 4.594 -0.094 RESID 10 (Y): H 8.010 8.010 8.308 -0.298 RESID 11 (E): HA 4.340 4.340 4.583 -0.243 RESID 11 (E): H 8.230 8.230 8.919 -0.689 RESID 12 (V): HA 4.150 4.150 4.560 -0.410 RESID 12 (V): H 7.780 7.780 8.095 -0.315 RESID 13 (H): HA 4.630 4.630 4.490 0.140 RESID 13 (H): H 8.370 8.370 8.642 -0.272 RESID 14 (H): HA 4.630 4.630 4.709 -0.079 RESID 14 (H): H 8.280 8.280 8.352 -0.072 RESID 15 (Q): HA 4.270 4.270 4.463 -0.193 RESID 15 (Q): H 8.300 8.300 8.643 -0.343 RESID 16 (K): HA 4.280 4.280 4.438 -0.158 RESID 16 (K): H 8.240 8.240 8.607 -0.367 RESID 17 (L): HA 4.350 4.350 4.411 -0.061 RESID 17 (L): H 8.020 8.020 8.677 -0.657 RESID 18 (V): HA 4.110 4.110 4.325 -0.215 RESID 18 (V): H 7.740 7.740 7.929 -0.189 RESID 19 (F): HA 4.550 4.550 4.639 -0.089 RESID 19 (F): H 7.930 7.930 8.205 -0.275 RESID 20 (F): HA 4.590 4.590 4.578 0.012 RESID 20 (F): H 8.120 8.120 8.215 -0.095 RESID 21 (A): HA 4.350 4.350 4.501 -0.151 RESID 21 (A): H 8.190 8.190 8.548 -0.358 RESID 22 (E): HA 4.330 4.330 4.259 0.071 RESID 22 (E): H 8.030 8.030 8.843 -0.813 RESID 23 (D): HA 4.630 4.630 4.776 -0.146 RESID 23 (D): H 8.280 8.280 8.060 0.220 RESID 24 (V): HA 4.180 4.180 4.427 -0.247 RESID 24 (V): H 7.680 7.680 8.337 -0.657 RESID 25 (G): H 8.150 8.150 8.623 -0.473 RESID 26 (S): HA 4.380 4.380 4.741 -0.361 RESID 26 (S): H 7.970 7.970 8.383 -0.413 RESID 27 (N): HA 4.580 4.580 4.692 -0.112 RESID 27 (N): H 8.270 8.270 8.546 -0.276 RESID 28 (K): HA 4.180 4.180 4.464 -0.284 RESID 28 (K): H 8.000 8.000 7.982 0.018 RESID 29 (G): H 8.150 8.150 8.657 -0.507 RESID 30 (A): HA 4.360 4.360 4.700 -0.340 RESID 30 (A): H 7.890 7.890 8.152 -0.262 RESID 31 (I): HA 4.190 4.190 4.351 -0.161 RESID 31 (I): H 7.920 7.920 8.653 -0.733 RESID 32 (I): HA 4.190 4.190 4.389 -0.199 RESID 32 (I): H 7.740 7.740 8.696 -0.956 RESID 33 (G): H 8.110 8.110 8.340 -0.230 RESID 34 (L): HA 4.360 4.360 4.551 -0.191 RESID 34 (L): H 7.890 7.890 8.182 -0.292 RESID 35 (M): HA 4.390 4.390 4.615 -0.225 RESID 35 (M): H 8.180 8.180 8.484 -0.304 RESID 36 (V): HA 4.180 4.180 4.326 -0.146 RESID 36 (V): H 7.660 7.660 8.694 -1.034 RESID 37 (G): H 8.220 8.220 8.434 -0.214 RESID 38 (G): H 8.050 8.050 8.543 -0.493 RESID 39 (V): HA 4.350 4.350 4.604 -0.254 RESID 39 (V): H 7.810 7.810 8.433 -0.623 N HA C CA CB H RESID 3 (E): ----- -0.266 ----- ----- ----- -0.363 RESID 4 (F): ----- -0.081 ----- ----- ----- -0.763 RESID 5 (R): ----- -0.308 ----- ----- ----- -0.432 RESID 6 (H): ----- -0.106 ----- ----- ----- -0.311 RESID 7 (D): ----- 0.013 ----- ----- ----- -0.395 RESID 8 (S): ----- -0.370 ----- ----- ----- -0.105 RESID 9 (G): ----- ----- ----- ----- ----- -0.145 RESID 10 (Y): ----- -0.094 ----- ----- ----- -0.298 RESID 11 (E): ----- -0.243 ----- ----- ----- -0.689 RESID 12 (V): ----- -0.410 ----- ----- ----- -0.315 RESID 13 (H): ----- 0.140 ----- ----- ----- -0.272 RESID 14 (H): ----- -0.079 ----- ----- ----- -0.072 RESID 15 (Q): ----- -0.193 ----- ----- ----- -0.343 RESID 16 (K): ----- -0.158 ----- ----- ----- -0.367 RESID 17 (L): ----- -0.061 ----- ----- ----- -0.657 RESID 18 (V): ----- -0.215 ----- ----- ----- -0.189 RESID 19 (F): ----- -0.089 ----- ----- ----- -0.275 RESID 20 (F): ----- 0.012 ----- ----- ----- -0.095 RESID 21 (A): ----- -0.151 ----- ----- ----- -0.358 RESID 22 (E): ----- 0.071 ----- ----- ----- -0.813 RESID 23 (D): ----- -0.146 ----- ----- ----- 0.220 RESID 24 (V): ----- -0.247 ----- ----- ----- -0.657 RESID 25 (G): ----- ----- ----- ----- ----- -0.473 RESID 26 (S): ----- -0.361 ----- ----- ----- -0.413 RESID 27 (N): ----- -0.112 ----- ----- ----- -0.276 RESID 28 (K): ----- -0.284 ----- ----- ----- 0.018 RESID 29 (G): ----- ----- ----- ----- ----- -0.507 RESID 30 (A): ----- -0.340 ----- ----- ----- -0.262 RESID 31 (I): ----- -0.161 ----- ----- ----- -0.733 RESID 32 (I): ----- -0.199 ----- ----- ----- -0.956 RESID 33 (G): ----- ----- ----- ----- ----- -0.230 RESID 34 (L): ----- -0.191 ----- ----- ----- -0.292 RESID 35 (M): ----- -0.225 ----- ----- ----- -0.304 RESID 36 (V): ----- -0.146 ----- ----- ----- -1.034 RESID 37 (G): ----- ----- ----- ----- ----- -0.214 RESID 38 (G): ----- ----- ----- ----- ----- -0.493 RESID 39 (V): ----- -0.254 ----- ----- ----- -0.623 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 44 Average Difference: 0.180 +/- 0.148 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: 0.467 ppm Count: 38 Average Difference: 0.375 +/- 0.282 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.294 0.046 RESID 2 (A): H 8.600 8.600 7.836 0.764 RESID 3 (E): HA 4.240 4.240 4.396 -0.156 RESID 3 (E): H 8.080 8.080 8.020 0.060 RESID 4 (F): HA 4.580 4.580 4.647 -0.067 RESID 4 (F): H 7.920 7.920 8.594 -0.674 RESID 5 (R): HA 4.290 4.290 4.607 -0.317 RESID 5 (R): H 8.310 8.310 8.748 -0.438 RESID 6 (H): HA 4.630 4.630 4.776 -0.146 RESID 6 (H): H 8.300 8.300 8.483 -0.183 RESID 7 (D): HA 4.630 4.630 4.634 -0.004 RESID 7 (D): H 8.420 8.420 8.675 -0.255 RESID 8 (S): HA 4.290 4.290 4.669 -0.379 RESID 8 (S): H 8.100 8.100 8.560 -0.460 RESID 9 (G): H 8.070 8.070 8.706 -0.636 RESID 10 (Y): HA 4.500 4.500 4.731 -0.231 RESID 10 (Y): H 8.010 8.010 8.440 -0.430 RESID 11 (E): HA 4.340 4.340 4.570 -0.230 RESID 11 (E): H 8.230 8.230 8.627 -0.397 RESID 12 (V): HA 4.150 4.150 4.342 -0.192 RESID 12 (V): H 7.780 7.780 8.194 -0.414 RESID 13 (H): HA 4.630 4.630 4.460 0.170 RESID 13 (H): H 8.370 8.370 8.527 -0.157 RESID 14 (H): HA 4.630 4.630 4.734 -0.104 RESID 14 (H): H 8.280 8.280 8.414 -0.134 RESID 15 (Q): HA 4.270 4.270 4.430 -0.160 RESID 15 (Q): H 8.300 8.300 8.849 -0.549 RESID 16 (K): HA 4.280 4.280 4.575 -0.295 RESID 16 (K): H 8.240 8.240 8.672 -0.432 RESID 17 (L): HA 4.350 4.350 4.718 -0.368 RESID 17 (L): H 8.020 8.020 7.878 0.142 RESID 18 (V): HA 4.110 4.110 4.389 -0.279 RESID 18 (V): H 7.740 7.740 8.318 -0.578 RESID 19 (F): HA 4.550 4.550 4.413 0.137 RESID 19 (F): H 7.930 7.930 8.061 -0.131 RESID 20 (F): HA 4.590 4.590 4.897 -0.307 RESID 20 (F): H 8.120 8.120 7.932 0.188 RESID 21 (A): HA 4.350 4.350 4.426 -0.076 RESID 21 (A): H 8.190 8.190 8.605 -0.415 RESID 22 (E): HA 4.330 4.330 4.496 -0.166 RESID 22 (E): H 8.030 8.030 8.153 -0.123 RESID 23 (D): HA 4.630 4.630 4.739 -0.109 RESID 23 (D): H 8.280 8.280 8.608 -0.328 RESID 24 (V): HA 4.180 4.180 4.298 -0.118 RESID 24 (V): H 7.680 7.680 8.108 -0.428 RESID 25 (G): H 8.150 8.150 8.745 -0.595 RESID 26 (S): HA 4.380 4.380 4.511 -0.131 RESID 26 (S): H 7.970 7.970 7.844 0.126 RESID 27 (N): HA 4.580 4.580 4.772 -0.192 RESID 27 (N): H 8.270 8.270 8.776 -0.506 RESID 28 (K): HA 4.180 4.180 4.367 -0.187 RESID 28 (K): H 8.000 8.000 8.301 -0.301 RESID 29 (G): H 8.150 8.150 8.469 -0.319 RESID 30 (A): HA 4.360 4.360 4.520 -0.160 RESID 30 (A): H 7.890 7.890 8.066 -0.176 RESID 31 (I): HA 4.190 4.190 4.372 -0.182 RESID 31 (I): H 7.920 7.920 8.385 -0.465 RESID 32 (I): HA 4.190 4.190 4.533 -0.343 RESID 32 (I): H 7.740 7.740 8.091 -0.350 RESID 33 (G): H 8.110 8.110 8.594 -0.484 RESID 34 (L): HA 4.360 4.360 4.649 -0.289 RESID 34 (L): H 7.890 7.890 7.809 0.081 RESID 35 (M): HA 4.390 4.390 4.734 -0.344 RESID 35 (M): H 8.180 8.180 8.479 -0.299 RESID 36 (V): HA 4.180 4.180 4.209 -0.029 RESID 36 (V): H 7.660 7.660 8.606 -0.946 RESID 37 (G): H 8.220 8.220 8.416 -0.196 RESID 38 (G): H 8.050 8.050 8.430 -0.380 RESID 39 (V): HA 4.350 4.350 4.340 0.010 RESID 39 (V): H 7.810 7.810 8.196 -0.386 N HA C CA CB H RESID 3 (E): ----- -0.156 ----- ----- ----- 0.060 RESID 4 (F): ----- -0.067 ----- ----- ----- -0.674 RESID 5 (R): ----- -0.317 ----- ----- ----- -0.438 RESID 6 (H): ----- -0.146 ----- ----- ----- -0.183 RESID 7 (D): ----- -0.004 ----- ----- ----- -0.255 RESID 8 (S): ----- -0.379 ----- ----- ----- -0.460 RESID 9 (G): ----- ----- ----- ----- ----- -0.636 RESID 10 (Y): ----- -0.231 ----- ----- ----- -0.430 RESID 11 (E): ----- -0.230 ----- ----- ----- -0.397 RESID 12 (V): ----- -0.192 ----- ----- ----- -0.414 RESID 13 (H): ----- 0.170 ----- ----- ----- -0.157 RESID 14 (H): ----- -0.104 ----- ----- ----- -0.134 RESID 15 (Q): ----- -0.160 ----- ----- ----- -0.549 RESID 16 (K): ----- -0.295 ----- ----- ----- -0.432 RESID 17 (L): ----- -0.368 ----- ----- ----- 0.142 RESID 18 (V): ----- -0.279 ----- ----- ----- -0.578 RESID 19 (F): ----- 0.137 ----- ----- ----- -0.131 RESID 20 (F): ----- -0.307 ----- ----- ----- 0.188 RESID 21 (A): ----- -0.076 ----- ----- ----- -0.415 RESID 22 (E): ----- -0.166 ----- ----- ----- -0.123 RESID 23 (D): ----- -0.109 ----- ----- ----- -0.328 RESID 24 (V): ----- -0.118 ----- ----- ----- -0.428 RESID 25 (G): ----- ----- ----- ----- ----- -0.595 RESID 26 (S): ----- -0.131 ----- ----- ----- 0.126 RESID 27 (N): ----- -0.192 ----- ----- ----- -0.506 RESID 28 (K): ----- -0.187 ----- ----- ----- -0.301 RESID 29 (G): ----- ----- ----- ----- ----- -0.319 RESID 30 (A): ----- -0.160 ----- ----- ----- -0.176 RESID 31 (I): ----- -0.182 ----- ----- ----- -0.465 RESID 32 (I): ----- -0.343 ----- ----- ----- -0.350 RESID 33 (G): ----- ----- ----- ----- ----- -0.484 RESID 34 (L): ----- -0.289 ----- ----- ----- 0.081 RESID 35 (M): ----- -0.344 ----- ----- ----- -0.299 RESID 36 (V): ----- -0.029 ----- ----- ----- -0.946 RESID 37 (G): ----- ----- ----- ----- ----- -0.196 RESID 38 (G): ----- ----- ----- ----- ----- -0.380 RESID 39 (V): ----- 0.010 ----- ----- ----- -0.386 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 44 Average Difference: 0.146 +/- 0.151 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: 0.417 ppm Count: 38 Average Difference: 0.295 +/- 0.299 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.264 0.076 RESID 2 (A): H 8.600 8.600 8.218 0.382 RESID 3 (E): HA 4.240 4.240 4.268 -0.028 RESID 3 (E): H 8.080 8.080 8.063 0.017 RESID 4 (F): HA 4.580 4.580 4.518 0.062 RESID 4 (F): H 7.920 7.920 8.509 -0.589 RESID 5 (R): HA 4.290 4.290 4.631 -0.341 RESID 5 (R): H 8.310 8.310 8.535 -0.225 RESID 6 (H): HA 4.630 4.630 4.729 -0.099 RESID 6 (H): H 8.300 8.300 8.818 -0.518 RESID 7 (D): HA 4.630 4.630 4.508 0.122 RESID 7 (D): H 8.420 8.420 8.739 -0.319 RESID 8 (S): HA 4.290 4.290 4.424 -0.134 RESID 8 (S): H 8.100 8.100 7.801 0.299 RESID 9 (G): H 8.070 8.070 8.739 -0.669 RESID 10 (Y): HA 4.500 4.500 4.903 -0.403 RESID 10 (Y): H 8.010 8.010 8.129 -0.119 RESID 11 (E): HA 4.340 4.340 4.426 -0.086 RESID 11 (E): H 8.230 8.230 8.682 -0.452 RESID 12 (V): HA 4.150 4.150 4.516 -0.366 RESID 12 (V): H 7.780 7.780 8.137 -0.357 RESID 13 (H): HA 4.630 4.630 4.454 0.176 RESID 13 (H): H 8.370 8.370 8.638 -0.268 RESID 14 (H): HA 4.630 4.630 4.856 -0.226 RESID 14 (H): H 8.280 8.280 8.150 0.130 RESID 15 (Q): HA 4.270 4.270 4.486 -0.216 RESID 15 (Q): H 8.300 8.300 8.762 -0.462 RESID 16 (K): HA 4.280 4.280 4.479 -0.199 RESID 16 (K): H 8.240 8.240 8.764 -0.524 RESID 17 (L): HA 4.350 4.350 4.484 -0.134 RESID 17 (L): H 8.020 8.020 7.767 0.253 RESID 18 (V): HA 4.110 4.110 4.344 -0.234 RESID 18 (V): H 7.740 7.740 8.074 -0.334 RESID 19 (F): HA 4.550 4.550 4.516 0.034 RESID 19 (F): H 7.930 7.930 8.441 -0.511 RESID 20 (F): HA 4.590 4.590 4.514 0.076 RESID 20 (F): H 8.120 8.120 8.162 -0.042 RESID 21 (A): HA 4.350 4.350 4.197 0.153 RESID 21 (A): H 8.190 8.190 8.243 -0.053 RESID 22 (E): HA 4.330 4.330 4.268 0.062 RESID 22 (E): H 8.030 8.030 8.644 -0.614 RESID 23 (D): HA 4.630 4.630 4.964 -0.334 RESID 23 (D): H 8.280 8.280 7.949 0.331 RESID 24 (V): HA 4.180 4.180 4.349 -0.170 RESID 24 (V): H 7.680 7.680 8.600 -0.920 RESID 25 (G): H 8.150 8.150 8.588 -0.438 RESID 26 (S): HA 4.380 4.380 4.450 -0.070 RESID 26 (S): H 7.970 7.970 8.287 -0.317 RESID 27 (N): HA 4.580 4.580 4.763 -0.183 RESID 27 (N): H 8.270 8.270 8.809 -0.538 RESID 28 (K): HA 4.180 4.180 4.315 -0.135 RESID 28 (K): H 8.000 8.000 8.216 -0.216 RESID 29 (G): H 8.150 8.150 8.518 -0.368 RESID 30 (A): HA 4.360 4.360 4.520 -0.160 RESID 30 (A): H 7.890 7.890 8.066 -0.176 RESID 31 (I): HA 4.190 4.190 4.215 -0.025 RESID 31 (I): H 7.920 7.920 8.484 -0.564 RESID 32 (I): HA 4.190 4.190 4.491 -0.301 RESID 32 (I): H 7.740 7.740 7.709 0.031 RESID 33 (G): H 8.110 8.110 8.624 -0.514 RESID 34 (L): HA 4.360 4.360 4.556 -0.196 RESID 34 (L): H 7.890 7.890 7.820 0.070 RESID 35 (M): HA 4.390 4.390 4.723 -0.333 RESID 35 (M): H 8.180 8.180 8.509 -0.329 RESID 36 (V): HA 4.180 4.180 4.318 -0.138 RESID 36 (V): H 7.660 7.660 8.627 -0.967 RESID 37 (G): H 8.220 8.220 8.282 -0.062 RESID 38 (G): H 8.050 8.050 8.032 0.018 RESID 39 (V): HA 4.350 4.350 4.520 -0.170 RESID 39 (V): H 7.810 7.810 8.203 -0.393 N HA C CA CB H RESID 3 (E): ----- -0.028 ----- ----- ----- 0.017 RESID 4 (F): ----- 0.062 ----- ----- ----- -0.589 RESID 5 (R): ----- -0.341 ----- ----- ----- -0.225 RESID 6 (H): ----- -0.099 ----- ----- ----- -0.518 RESID 7 (D): ----- 0.122 ----- ----- ----- -0.319 RESID 8 (S): ----- -0.134 ----- ----- ----- 0.299 RESID 9 (G): ----- ----- ----- ----- ----- -0.669 RESID 10 (Y): ----- -0.403 ----- ----- ----- -0.119 RESID 11 (E): ----- -0.086 ----- ----- ----- -0.452 RESID 12 (V): ----- -0.366 ----- ----- ----- -0.357 RESID 13 (H): ----- 0.176 ----- ----- ----- -0.268 RESID 14 (H): ----- -0.226 ----- ----- ----- 0.130 RESID 15 (Q): ----- -0.216 ----- ----- ----- -0.462 RESID 16 (K): ----- -0.199 ----- ----- ----- -0.524 RESID 17 (L): ----- -0.134 ----- ----- ----- 0.253 RESID 18 (V): ----- -0.234 ----- ----- ----- -0.334 RESID 19 (F): ----- 0.034 ----- ----- ----- -0.511 RESID 20 (F): ----- 0.076 ----- ----- ----- -0.042 RESID 21 (A): ----- 0.153 ----- ----- ----- -0.053 RESID 22 (E): ----- 0.062 ----- ----- ----- -0.614 RESID 23 (D): ----- -0.334 ----- ----- ----- 0.331 RESID 24 (V): ----- -0.170 ----- ----- ----- -0.920 RESID 25 (G): ----- ----- ----- ----- ----- -0.438 RESID 26 (S): ----- -0.070 ----- ----- ----- -0.317 RESID 27 (N): ----- -0.183 ----- ----- ----- -0.538 RESID 28 (K): ----- -0.135 ----- ----- ----- -0.216 RESID 29 (G): ----- ----- ----- ----- ----- -0.368 RESID 30 (A): ----- -0.160 ----- ----- ----- -0.176 RESID 31 (I): ----- -0.025 ----- ----- ----- -0.564 RESID 32 (I): ----- -0.301 ----- ----- ----- 0.031 RESID 33 (G): ----- ----- ----- ----- ----- -0.514 RESID 34 (L): ----- -0.196 ----- ----- ----- 0.070 RESID 35 (M): ----- -0.333 ----- ----- ----- -0.329 RESID 36 (V): ----- -0.138 ----- ----- ----- -0.967 RESID 37 (G): ----- ----- ----- ----- ----- -0.062 RESID 38 (G): ----- ----- ----- ----- ----- 0.018 RESID 39 (V): ----- -0.170 ----- ----- ----- -0.393 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 44 Average Difference: 0.108 +/- 0.171 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: 0.421 ppm Count: 38 Average Difference: 0.272 +/- 0.326 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.601 -0.261 RESID 2 (A): H 8.600 8.600 8.165 0.435 RESID 3 (E): HA 4.240 4.240 4.537 -0.297 RESID 3 (E): H 8.080 8.080 8.818 -0.738 RESID 4 (F): HA 4.580 4.580 4.882 -0.302 RESID 4 (F): H 7.920 7.920 8.384 -0.464 RESID 5 (R): HA 4.290 4.290 4.582 -0.292 RESID 5 (R): H 8.310 8.310 8.440 -0.130 RESID 6 (H): HA 4.630 4.630 4.638 -0.008 RESID 6 (H): H 8.300 8.300 8.823 -0.523 RESID 7 (D): HA 4.630 4.630 4.598 0.032 RESID 7 (D): H 8.420 8.420 8.409 0.011 RESID 8 (S): HA 4.290 4.290 4.681 -0.391 RESID 8 (S): H 8.100 8.100 8.201 -0.101 RESID 9 (G): H 8.070 8.070 8.653 -0.583 RESID 10 (Y): HA 4.500 4.500 4.594 -0.094 RESID 10 (Y): H 8.010 8.010 8.093 -0.083 RESID 11 (E): HA 4.340 4.340 4.696 -0.356 RESID 11 (E): H 8.230 8.230 8.985 -0.755 RESID 12 (V): HA 4.150 4.150 4.526 -0.376 RESID 12 (V): H 7.780 7.780 8.270 -0.490 RESID 13 (H): HA 4.630 4.630 4.478 0.152 RESID 13 (H): H 8.370 8.370 8.743 -0.373 RESID 14 (H): HA 4.630 4.630 4.530 0.100 RESID 14 (H): H 8.280 8.280 8.262 0.018 RESID 15 (Q): HA 4.270 4.270 4.420 -0.150 RESID 15 (Q): H 8.300 8.300 8.276 0.024 RESID 16 (K): HA 4.280 4.280 4.410 -0.130 RESID 16 (K): H 8.240 8.240 8.736 -0.496 RESID 17 (L): HA 4.350 4.350 4.511 -0.161 RESID 17 (L): H 8.020 8.020 7.874 0.146 RESID 18 (V): HA 4.110 4.110 4.044 0.066 RESID 18 (V): H 7.740 7.740 8.063 -0.323 RESID 19 (F): HA 4.550 4.550 4.541 0.009 RESID 19 (F): H 7.930 7.930 7.828 0.102 RESID 20 (F): HA 4.590 4.590 4.511 0.079 RESID 20 (F): H 8.120 8.120 8.177 -0.057 RESID 21 (A): HA 4.350 4.350 4.589 -0.239 RESID 21 (A): H 8.190 8.190 8.518 -0.328 RESID 22 (E): HA 4.330 4.330 4.254 0.076 RESID 22 (E): H 8.030 8.030 8.889 -0.859 RESID 23 (D): HA 4.630 4.630 4.650 -0.020 RESID 23 (D): H 8.280 8.280 8.190 0.090 RESID 24 (V): HA 4.180 4.180 4.284 -0.104 RESID 24 (V): H 7.680 7.680 8.296 -0.616 RESID 25 (G): H 8.150 8.150 8.490 -0.340 RESID 26 (S): HA 4.380 4.380 4.379 0.001 RESID 26 (S): H 7.970 7.970 8.380 -0.410 RESID 27 (N): HA 4.580 4.580 4.684 -0.104 RESID 27 (N): H 8.270 8.270 8.696 -0.426 RESID 28 (K): HA 4.180 4.180 4.675 -0.495 RESID 28 (K): H 8.000 8.000 7.930 0.070 RESID 29 (G): H 8.150 8.150 8.536 -0.386 RESID 30 (A): HA 4.360 4.360 4.942 -0.582 RESID 30 (A): H 7.890 7.890 8.138 -0.248 RESID 31 (I): HA 4.190 4.190 4.456 -0.266 RESID 31 (I): H 7.920 7.920 8.197 -0.277 RESID 32 (I): HA 4.190 4.190 4.321 -0.131 RESID 32 (I): H 7.740 7.740 8.479 -0.739 RESID 33 (G): H 8.110 8.110 8.420 -0.310 RESID 34 (L): HA 4.360 4.360 4.647 -0.287 RESID 34 (L): H 7.890 7.890 8.233 -0.343 RESID 35 (M): HA 4.390 4.390 4.815 -0.425 RESID 35 (M): H 8.180 8.180 8.465 -0.285 RESID 36 (V): HA 4.180 4.180 4.332 -0.152 RESID 36 (V): H 7.660 7.660 8.646 -0.986 RESID 37 (G): H 8.220 8.220 8.518 -0.298 RESID 38 (G): H 8.050 8.050 8.100 -0.050 RESID 39 (V): HA 4.350 4.350 4.591 -0.241 RESID 39 (V): H 7.810 7.810 8.110 -0.300 N HA C CA CB H RESID 3 (E): ----- -0.297 ----- ----- ----- -0.738 RESID 4 (F): ----- -0.302 ----- ----- ----- -0.464 RESID 5 (R): ----- -0.292 ----- ----- ----- -0.130 RESID 6 (H): ----- -0.008 ----- ----- ----- -0.523 RESID 7 (D): ----- 0.032 ----- ----- ----- 0.011 RESID 8 (S): ----- -0.391 ----- ----- ----- -0.101 RESID 9 (G): ----- ----- ----- ----- ----- -0.583 RESID 10 (Y): ----- -0.094 ----- ----- ----- -0.083 RESID 11 (E): ----- -0.356 ----- ----- ----- -0.755 RESID 12 (V): ----- -0.376 ----- ----- ----- -0.490 RESID 13 (H): ----- 0.152 ----- ----- ----- -0.373 RESID 14 (H): ----- 0.100 ----- ----- ----- 0.018 RESID 15 (Q): ----- -0.150 ----- ----- ----- 0.024 RESID 16 (K): ----- -0.130 ----- ----- ----- -0.496 RESID 17 (L): ----- -0.161 ----- ----- ----- 0.146 RESID 18 (V): ----- 0.066 ----- ----- ----- -0.323 RESID 19 (F): ----- 0.009 ----- ----- ----- 0.102 RESID 20 (F): ----- 0.079 ----- ----- ----- -0.057 RESID 21 (A): ----- -0.239 ----- ----- ----- -0.328 RESID 22 (E): ----- 0.076 ----- ----- ----- -0.859 RESID 23 (D): ----- -0.020 ----- ----- ----- 0.090 RESID 24 (V): ----- -0.104 ----- ----- ----- -0.616 RESID 25 (G): ----- ----- ----- ----- ----- -0.340 RESID 26 (S): ----- 0.001 ----- ----- ----- -0.410 RESID 27 (N): ----- -0.104 ----- ----- ----- -0.426 RESID 28 (K): ----- -0.495 ----- ----- ----- 0.070 RESID 29 (G): ----- ----- ----- ----- ----- -0.386 RESID 30 (A): ----- -0.582 ----- ----- ----- -0.248 RESID 31 (I): ----- -0.266 ----- ----- ----- -0.277 RESID 32 (I): ----- -0.131 ----- ----- ----- -0.739 RESID 33 (G): ----- ----- ----- ----- ----- -0.310 RESID 34 (L): ----- -0.287 ----- ----- ----- -0.343 RESID 35 (M): ----- -0.425 ----- ----- ----- -0.285 RESID 36 (V): ----- -0.152 ----- ----- ----- -0.986 RESID 37 (G): ----- ----- ----- ----- ----- -0.298 RESID 38 (G): ----- ----- ----- ----- ----- -0.050 RESID 39 (V): ----- -0.241 ----- ----- ----- -0.300 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 44 Average Difference: 0.187 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 38 Average Difference: 0.301 +/- 0.307 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.319 0.021 RESID 2 (A): H 8.600 8.600 7.843 0.757 RESID 3 (E): HA 4.240 4.240 4.469 -0.229 RESID 3 (E): H 8.080 8.080 8.014 0.066 RESID 4 (F): HA 4.580 4.580 4.682 -0.102 RESID 4 (F): H 7.920 7.920 8.750 -0.830 RESID 5 (R): HA 4.290 4.290 4.659 -0.369 RESID 5 (R): H 8.310 8.310 8.727 -0.417 RESID 6 (H): HA 4.630 4.630 4.722 -0.092 RESID 6 (H): H 8.300 8.300 8.483 -0.183 RESID 7 (D): HA 4.630 4.630 4.711 -0.081 RESID 7 (D): H 8.420 8.420 8.749 -0.329 RESID 8 (S): HA 4.290 4.290 4.683 -0.393 RESID 8 (S): H 8.100 8.100 8.530 -0.430 RESID 9 (G): H 8.070 8.070 8.683 -0.613 RESID 10 (Y): HA 4.500 4.500 4.680 -0.180 RESID 10 (Y): H 8.010 8.010 8.393 -0.383 RESID 11 (E): HA 4.340 4.340 4.654 -0.314 RESID 11 (E): H 8.230 8.230 8.914 -0.684 RESID 12 (V): HA 4.150 4.150 4.532 -0.382 RESID 12 (V): H 7.780 7.780 8.520 -0.740 RESID 13 (H): HA 4.630 4.630 4.469 0.161 RESID 13 (H): H 8.370 8.370 8.707 -0.337 RESID 14 (H): HA 4.630 4.630 4.695 -0.065 RESID 14 (H): H 8.280 8.280 8.337 -0.057 RESID 15 (Q): HA 4.270 4.270 4.437 -0.167 RESID 15 (Q): H 8.300 8.300 8.871 -0.571 RESID 16 (K): HA 4.280 4.280 4.529 -0.249 RESID 16 (K): H 8.240 8.240 8.852 -0.612 RESID 17 (L): HA 4.350 4.350 4.551 -0.201 RESID 17 (L): H 8.020 8.020 7.756 0.264 RESID 18 (V): HA 4.110 4.110 4.123 -0.013 RESID 18 (V): H 7.740 7.740 8.374 -0.634 RESID 19 (F): HA 4.550 4.550 4.538 0.012 RESID 19 (F): H 7.930 7.930 8.470 -0.540 RESID 20 (F): HA 4.590 4.590 4.541 0.049 RESID 20 (F): H 8.120 8.120 8.207 -0.087 RESID 21 (A): HA 4.350 4.350 4.342 0.008 RESID 21 (A): H 8.190 8.190 8.306 -0.116 RESID 22 (E): HA 4.330 4.330 4.327 0.003 RESID 22 (E): H 8.030 8.030 8.857 -0.827 RESID 23 (D): HA 4.630 4.630 4.690 -0.060 RESID 23 (D): H 8.280 8.280 8.135 0.145 RESID 24 (V): HA 4.180 4.180 4.463 -0.283 RESID 24 (V): H 7.680 7.680 8.272 -0.592 RESID 25 (G): H 8.150 8.150 8.519 -0.369 RESID 26 (S): HA 4.380 4.380 4.474 -0.094 RESID 26 (S): H 7.970 7.970 7.958 0.012 RESID 27 (N): HA 4.580 4.580 4.671 -0.091 RESID 27 (N): H 8.270 8.270 8.648 -0.378 RESID 28 (K): HA 4.180 4.180 4.475 -0.295 RESID 28 (K): H 8.000 8.000 8.091 -0.091 RESID 29 (G): H 8.150 8.150 8.778 -0.628 RESID 30 (A): HA 4.360 4.360 4.515 -0.155 RESID 30 (A): H 7.890 7.890 8.166 -0.276 RESID 31 (I): HA 4.190 4.190 4.270 -0.080 RESID 31 (I): H 7.920 7.920 8.388 -0.468 RESID 32 (I): HA 4.190 4.190 4.556 -0.366 RESID 32 (I): H 7.740 7.740 7.995 -0.255 RESID 33 (G): H 8.110 8.110 8.602 -0.492 RESID 34 (L): HA 4.360 4.360 4.672 -0.312 RESID 34 (L): H 7.890 7.890 7.768 0.122 RESID 35 (M): HA 4.390 4.390 4.774 -0.384 RESID 35 (M): H 8.180 8.180 8.569 -0.389 RESID 36 (V): HA 4.180 4.180 4.307 -0.127 RESID 36 (V): H 7.660 7.660 8.539 -0.879 RESID 37 (G): H 8.220 8.220 8.675 -0.455 RESID 38 (G): H 8.050 8.050 7.928 0.122 RESID 39 (V): HA 4.350 4.350 4.436 -0.086 RESID 39 (V): H 7.810 7.810 8.217 -0.407 N HA C CA CB H RESID 3 (E): ----- -0.229 ----- ----- ----- 0.066 RESID 4 (F): ----- -0.102 ----- ----- ----- -0.830 RESID 5 (R): ----- -0.369 ----- ----- ----- -0.417 RESID 6 (H): ----- -0.092 ----- ----- ----- -0.183 RESID 7 (D): ----- -0.081 ----- ----- ----- -0.329 RESID 8 (S): ----- -0.393 ----- ----- ----- -0.430 RESID 9 (G): ----- ----- ----- ----- ----- -0.613 RESID 10 (Y): ----- -0.180 ----- ----- ----- -0.383 RESID 11 (E): ----- -0.314 ----- ----- ----- -0.684 RESID 12 (V): ----- -0.382 ----- ----- ----- -0.740 RESID 13 (H): ----- 0.161 ----- ----- ----- -0.337 RESID 14 (H): ----- -0.065 ----- ----- ----- -0.057 RESID 15 (Q): ----- -0.167 ----- ----- ----- -0.571 RESID 16 (K): ----- -0.249 ----- ----- ----- -0.612 RESID 17 (L): ----- -0.201 ----- ----- ----- 0.264 RESID 18 (V): ----- -0.013 ----- ----- ----- -0.634 RESID 19 (F): ----- 0.012 ----- ----- ----- -0.540 RESID 20 (F): ----- 0.049 ----- ----- ----- -0.087 RESID 21 (A): ----- 0.008 ----- ----- ----- -0.116 RESID 22 (E): ----- 0.003 ----- ----- ----- -0.827 RESID 23 (D): ----- -0.060 ----- ----- ----- 0.145 RESID 24 (V): ----- -0.283 ----- ----- ----- -0.592 RESID 25 (G): ----- ----- ----- ----- ----- -0.369 RESID 26 (S): ----- -0.094 ----- ----- ----- 0.012 RESID 27 (N): ----- -0.091 ----- ----- ----- -0.378 RESID 28 (K): ----- -0.295 ----- ----- ----- -0.091 RESID 29 (G): ----- ----- ----- ----- ----- -0.628 RESID 30 (A): ----- -0.155 ----- ----- ----- -0.276 RESID 31 (I): ----- -0.080 ----- ----- ----- -0.468 RESID 32 (I): ----- -0.366 ----- ----- ----- -0.255 RESID 33 (G): ----- ----- ----- ----- ----- -0.492 RESID 34 (L): ----- -0.312 ----- ----- ----- 0.122 RESID 35 (M): ----- -0.384 ----- ----- ----- -0.389 RESID 36 (V): ----- -0.127 ----- ----- ----- -0.879 RESID 37 (G): ----- ----- ----- ----- ----- -0.455 RESID 38 (G): ----- ----- ----- ----- ----- 0.122 RESID 39 (V): ----- -0.086 ----- ----- ----- -0.407 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 44 Average Difference: 0.156 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 38 Average Difference: 0.331 +/- 0.345 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.363 -0.023 RESID 2 (A): H 8.600 8.600 8.593 0.007 RESID 3 (E): HA 4.240 4.240 4.436 -0.196 RESID 3 (E): H 8.080 8.080 8.033 0.047 RESID 4 (F): HA 4.580 4.580 4.747 -0.167 RESID 4 (F): H 7.920 7.920 8.713 -0.793 RESID 5 (R): HA 4.290 4.290 4.611 -0.321 RESID 5 (R): H 8.310 8.310 8.723 -0.413 RESID 6 (H): HA 4.630 4.630 4.497 0.133 RESID 6 (H): H 8.300 8.300 8.675 -0.375 RESID 7 (D): HA 4.630 4.630 4.643 -0.013 RESID 7 (D): H 8.420 8.420 8.368 0.052 RESID 8 (S): HA 4.290 4.290 4.628 -0.338 RESID 8 (S): H 8.100 8.100 8.559 -0.459 RESID 9 (G): H 8.070 8.070 8.107 -0.037 RESID 10 (Y): HA 4.500 4.500 4.607 -0.107 RESID 10 (Y): H 8.010 8.010 8.523 -0.513 RESID 11 (E): HA 4.340 4.340 4.549 -0.209 RESID 11 (E): H 8.230 8.230 8.809 -0.579 RESID 12 (V): HA 4.150 4.150 4.357 -0.207 RESID 12 (V): H 7.780 7.780 8.275 -0.495 RESID 13 (H): HA 4.630 4.630 4.493 0.137 RESID 13 (H): H 8.370 8.370 8.652 -0.282 RESID 14 (H): HA 4.630 4.630 4.786 -0.156 RESID 14 (H): H 8.280 8.280 8.335 -0.055 RESID 15 (Q): HA 4.270 4.270 4.476 -0.206 RESID 15 (Q): H 8.300 8.300 8.757 -0.457 RESID 16 (K): HA 4.280 4.280 4.514 -0.234 RESID 16 (K): H 8.240 8.240 8.760 -0.520 RESID 17 (L): HA 4.350 4.350 4.530 -0.180 RESID 17 (L): H 8.020 8.020 7.882 0.138 RESID 18 (V): HA 4.110 4.110 4.138 -0.028 RESID 18 (V): H 7.740 7.740 8.256 -0.516 RESID 19 (F): HA 4.550 4.550 4.538 0.012 RESID 19 (F): H 7.930 7.930 7.878 0.052 RESID 20 (F): HA 4.590 4.590 4.564 0.026 RESID 20 (F): H 8.120 8.120 7.817 0.303 RESID 21 (A): HA 4.350 4.350 4.491 -0.141 RESID 21 (A): H 8.190 8.190 8.761 -0.571 RESID 22 (E): HA 4.330 4.330 4.239 0.091 RESID 22 (E): H 8.030 8.030 8.772 -0.742 RESID 23 (D): HA 4.630 4.630 4.770 -0.140 RESID 23 (D): H 8.280 8.280 8.377 -0.097 RESID 24 (V): HA 4.180 4.180 4.398 -0.218 RESID 24 (V): H 7.680 7.680 7.982 -0.302 RESID 25 (G): H 8.150 8.150 8.334 -0.184 RESID 26 (S): HA 4.380 4.380 4.597 -0.217 RESID 26 (S): H 7.970 7.970 7.924 0.046 RESID 27 (N): HA 4.580 4.580 4.724 -0.144 RESID 27 (N): H 8.270 8.270 8.566 -0.296 RESID 28 (K): HA 4.180 4.180 4.476 -0.296 RESID 28 (K): H 8.000 8.000 8.339 -0.339 RESID 29 (G): H 8.150 8.150 8.707 -0.556 RESID 30 (A): HA 4.360 4.360 4.755 -0.395 RESID 30 (A): H 7.890 7.890 8.025 -0.135 RESID 31 (I): HA 4.190 4.190 4.434 -0.244 RESID 31 (I): H 7.920 7.920 8.231 -0.311 RESID 32 (I): HA 4.190 4.190 4.500 -0.310 RESID 32 (I): H 7.740 7.740 8.428 -0.688 RESID 33 (G): H 8.110 8.110 8.636 -0.526 RESID 34 (L): HA 4.360 4.360 4.577 -0.217 RESID 34 (L): H 7.890 7.890 7.602 0.288 RESID 35 (M): HA 4.390 4.390 4.628 -0.238 RESID 35 (M): H 8.180 8.180 8.590 -0.410 RESID 36 (V): HA 4.180 4.180 4.196 -0.016 RESID 36 (V): H 7.660 7.660 8.617 -0.957 RESID 37 (G): H 8.220 8.220 8.390 -0.170 RESID 38 (G): H 8.050 8.050 8.169 -0.119 RESID 39 (V): HA 4.350 4.350 4.157 0.193 RESID 39 (V): H 7.810 7.810 7.942 -0.132 N HA C CA CB H RESID 3 (E): ----- -0.196 ----- ----- ----- 0.047 RESID 4 (F): ----- -0.167 ----- ----- ----- -0.793 RESID 5 (R): ----- -0.321 ----- ----- ----- -0.413 RESID 6 (H): ----- 0.133 ----- ----- ----- -0.375 RESID 7 (D): ----- -0.013 ----- ----- ----- 0.052 RESID 8 (S): ----- -0.338 ----- ----- ----- -0.459 RESID 9 (G): ----- ----- ----- ----- ----- -0.037 RESID 10 (Y): ----- -0.107 ----- ----- ----- -0.513 RESID 11 (E): ----- -0.209 ----- ----- ----- -0.579 RESID 12 (V): ----- -0.207 ----- ----- ----- -0.495 RESID 13 (H): ----- 0.137 ----- ----- ----- -0.282 RESID 14 (H): ----- -0.156 ----- ----- ----- -0.055 RESID 15 (Q): ----- -0.206 ----- ----- ----- -0.457 RESID 16 (K): ----- -0.234 ----- ----- ----- -0.520 RESID 17 (L): ----- -0.180 ----- ----- ----- 0.138 RESID 18 (V): ----- -0.028 ----- ----- ----- -0.516 RESID 19 (F): ----- 0.012 ----- ----- ----- 0.052 RESID 20 (F): ----- 0.026 ----- ----- ----- 0.303 RESID 21 (A): ----- -0.141 ----- ----- ----- -0.571 RESID 22 (E): ----- 0.091 ----- ----- ----- -0.742 RESID 23 (D): ----- -0.140 ----- ----- ----- -0.097 RESID 24 (V): ----- -0.218 ----- ----- ----- -0.302 RESID 25 (G): ----- ----- ----- ----- ----- -0.184 RESID 26 (S): ----- -0.217 ----- ----- ----- 0.046 RESID 27 (N): ----- -0.144 ----- ----- ----- -0.296 RESID 28 (K): ----- -0.296 ----- ----- ----- -0.339 RESID 29 (G): ----- ----- ----- ----- ----- -0.556 RESID 30 (A): ----- -0.395 ----- ----- ----- -0.135 RESID 31 (I): ----- -0.244 ----- ----- ----- -0.311 RESID 32 (I): ----- -0.310 ----- ----- ----- -0.688 RESID 33 (G): ----- ----- ----- ----- ----- -0.526 RESID 34 (L): ----- -0.217 ----- ----- ----- 0.288 RESID 35 (M): ----- -0.238 ----- ----- ----- -0.410 RESID 36 (V): ----- -0.016 ----- ----- ----- -0.957 RESID 37 (G): ----- ----- ----- ----- ----- -0.170 RESID 38 (G): ----- ----- ----- ----- ----- -0.119 RESID 39 (V): ----- 0.193 ----- ----- ----- -0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 44 Average Difference: 0.162 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 38 Average Difference: 0.292 +/- 0.299 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.135 0.205 RESID 2 (A): H 8.600 8.600 8.132 0.468 RESID 3 (E): HA 4.240 4.240 4.322 -0.082 RESID 3 (E): H 8.080 8.080 8.010 0.070 RESID 4 (F): HA 4.580 4.580 4.582 -0.002 RESID 4 (F): H 7.920 7.920 8.781 -0.861 RESID 5 (R): HA 4.290 4.290 4.575 -0.285 RESID 5 (R): H 8.310 8.310 8.738 -0.428 RESID 6 (H): HA 4.630 4.630 4.769 -0.139 RESID 6 (H): H 8.300 8.300 8.684 -0.384 RESID 7 (D): HA 4.630 4.630 4.689 -0.059 RESID 7 (D): H 8.420 8.420 8.281 0.139 RESID 8 (S): HA 4.290 4.290 4.471 -0.181 RESID 8 (S): H 8.100 8.100 8.424 -0.324 RESID 9 (G): H 8.070 8.070 8.530 -0.460 RESID 10 (Y): HA 4.500 4.500 4.574 -0.074 RESID 10 (Y): H 8.010 8.010 8.599 -0.589 RESID 11 (E): HA 4.340 4.340 4.352 -0.012 RESID 11 (E): H 8.230 8.230 8.532 -0.302 RESID 12 (V): HA 4.150 4.150 4.468 -0.318 RESID 12 (V): H 7.780 7.780 8.137 -0.357 RESID 13 (H): HA 4.630 4.630 4.423 0.207 RESID 13 (H): H 8.370 8.370 8.429 -0.059 RESID 14 (H): HA 4.630 4.630 4.703 -0.073 RESID 14 (H): H 8.280 8.280 8.339 -0.059 RESID 15 (Q): HA 4.270 4.270 4.473 -0.203 RESID 15 (Q): H 8.300 8.300 8.795 -0.495 RESID 16 (K): HA 4.280 4.280 4.522 -0.242 RESID 16 (K): H 8.240 8.240 8.802 -0.562 RESID 17 (L): HA 4.350 4.350 4.574 -0.224 RESID 17 (L): H 8.020 8.020 7.804 0.216 RESID 18 (V): HA 4.110 4.110 4.123 -0.013 RESID 18 (V): H 7.740 7.740 8.460 -0.720 RESID 19 (F): HA 4.550 4.550 4.504 0.046 RESID 19 (F): H 7.930 7.930 8.002 -0.072 RESID 20 (F): HA 4.590 4.590 4.793 -0.203 RESID 20 (F): H 8.120 8.120 7.765 0.355 RESID 21 (A): HA 4.350 4.350 4.359 -0.009 RESID 21 (A): H 8.190 8.190 8.816 -0.626 RESID 22 (E): HA 4.330 4.330 4.496 -0.166 RESID 22 (E): H 8.030 8.030 7.886 0.144 RESID 23 (D): HA 4.630 4.630 4.622 0.008 RESID 23 (D): H 8.280 8.280 8.534 -0.254 RESID 24 (V): HA 4.180 4.180 4.289 -0.109 RESID 24 (V): H 7.680 7.680 7.824 -0.144 RESID 25 (G): H 8.150 8.150 8.347 -0.197 RESID 26 (S): HA 4.380 4.380 4.365 0.015 RESID 26 (S): H 7.970 7.970 8.441 -0.471 RESID 27 (N): HA 4.580 4.580 4.562 0.018 RESID 27 (N): H 8.270 8.270 8.562 -0.292 RESID 28 (K): HA 4.180 4.180 4.521 -0.341 RESID 28 (K): H 8.000 8.000 8.013 -0.013 RESID 29 (G): H 8.150 8.150 8.715 -0.565 RESID 30 (A): HA 4.360 4.360 4.616 -0.256 RESID 30 (A): H 7.890 7.890 8.119 -0.229 RESID 31 (I): HA 4.190 4.190 4.302 -0.112 RESID 31 (I): H 7.920 7.920 8.139 -0.219 RESID 32 (I): HA 4.190 4.190 4.574 -0.384 RESID 32 (I): H 7.740 7.740 8.227 -0.487 RESID 33 (G): H 8.110 8.110 8.605 -0.495 RESID 34 (L): HA 4.360 4.360 4.833 -0.473 RESID 34 (L): H 7.890 7.890 7.966 -0.076 RESID 35 (M): HA 4.390 4.390 4.618 -0.228 RESID 35 (M): H 8.180 8.180 8.447 -0.267 RESID 36 (V): HA 4.180 4.180 4.223 -0.043 RESID 36 (V): H 7.660 7.660 8.660 -1.000 RESID 37 (G): H 8.220 8.220 8.791 -0.571 RESID 38 (G): H 8.050 8.050 8.479 -0.429 RESID 39 (V): HA 4.350 4.350 4.375 -0.025 RESID 39 (V): H 7.810 7.810 8.099 -0.289 N HA C CA CB H RESID 3 (E): ----- -0.082 ----- ----- ----- 0.070 RESID 4 (F): ----- -0.002 ----- ----- ----- -0.861 RESID 5 (R): ----- -0.285 ----- ----- ----- -0.428 RESID 6 (H): ----- -0.139 ----- ----- ----- -0.384 RESID 7 (D): ----- -0.059 ----- ----- ----- 0.139 RESID 8 (S): ----- -0.181 ----- ----- ----- -0.324 RESID 9 (G): ----- ----- ----- ----- ----- -0.460 RESID 10 (Y): ----- -0.074 ----- ----- ----- -0.589 RESID 11 (E): ----- -0.012 ----- ----- ----- -0.302 RESID 12 (V): ----- -0.318 ----- ----- ----- -0.357 RESID 13 (H): ----- 0.207 ----- ----- ----- -0.059 RESID 14 (H): ----- -0.073 ----- ----- ----- -0.059 RESID 15 (Q): ----- -0.203 ----- ----- ----- -0.495 RESID 16 (K): ----- -0.242 ----- ----- ----- -0.562 RESID 17 (L): ----- -0.224 ----- ----- ----- 0.216 RESID 18 (V): ----- -0.013 ----- ----- ----- -0.720 RESID 19 (F): ----- 0.046 ----- ----- ----- -0.072 RESID 20 (F): ----- -0.203 ----- ----- ----- 0.355 RESID 21 (A): ----- -0.009 ----- ----- ----- -0.626 RESID 22 (E): ----- -0.166 ----- ----- ----- 0.144 RESID 23 (D): ----- 0.008 ----- ----- ----- -0.254 RESID 24 (V): ----- -0.109 ----- ----- ----- -0.144 RESID 25 (G): ----- ----- ----- ----- ----- -0.197 RESID 26 (S): ----- 0.015 ----- ----- ----- -0.471 RESID 27 (N): ----- 0.018 ----- ----- ----- -0.292 RESID 28 (K): ----- -0.341 ----- ----- ----- -0.013 RESID 29 (G): ----- ----- ----- ----- ----- -0.565 RESID 30 (A): ----- -0.256 ----- ----- ----- -0.229 RESID 31 (I): ----- -0.112 ----- ----- ----- -0.219 RESID 32 (I): ----- -0.384 ----- ----- ----- -0.487 RESID 33 (G): ----- ----- ----- ----- ----- -0.495 RESID 34 (L): ----- -0.473 ----- ----- ----- -0.076 RESID 35 (M): ----- -0.228 ----- ----- ----- -0.267 RESID 36 (V): ----- -0.043 ----- ----- ----- -1.000 RESID 37 (G): ----- ----- ----- ----- ----- -0.571 RESID 38 (G): ----- ----- ----- ----- ----- -0.429 RESID 39 (V): ----- -0.025 ----- ----- ----- -0.289 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 44 Average Difference: 0.143 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 38 Average Difference: 0.287 +/- 0.318 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.198 0.142 RESID 2 (A): H 8.600 8.600 8.089 0.511 RESID 3 (E): HA 4.240 4.240 4.293 -0.053 RESID 3 (E): H 8.080 8.080 8.002 0.078 RESID 4 (F): HA 4.580 4.580 4.485 0.095 RESID 4 (F): H 7.920 7.920 8.528 -0.608 RESID 5 (R): HA 4.290 4.290 4.491 -0.201 RESID 5 (R): H 8.310 8.310 8.601 -0.291 RESID 6 (H): HA 4.630 4.630 4.690 -0.060 RESID 6 (H): H 8.300 8.300 8.747 -0.447 RESID 7 (D): HA 4.630 4.630 4.605 0.025 RESID 7 (D): H 8.420 8.420 8.911 -0.491 RESID 8 (S): HA 4.290 4.290 4.565 -0.275 RESID 8 (S): H 8.100 8.100 8.001 0.099 RESID 9 (G): H 8.070 8.070 8.115 -0.045 RESID 10 (Y): HA 4.500 4.500 4.613 -0.113 RESID 10 (Y): H 8.010 8.010 8.400 -0.390 RESID 11 (E): HA 4.340 4.340 4.617 -0.277 RESID 11 (E): H 8.230 8.230 8.818 -0.588 RESID 12 (V): HA 4.150 4.150 4.404 -0.254 RESID 12 (V): H 7.780 7.780 8.589 -0.809 RESID 13 (H): HA 4.630 4.630 4.453 0.177 RESID 13 (H): H 8.370 8.370 8.461 -0.091 RESID 14 (H): HA 4.630 4.630 4.577 0.053 RESID 14 (H): H 8.280 8.280 7.571 0.709 RESID 15 (Q): HA 4.270 4.270 4.294 -0.024 RESID 15 (Q): H 8.300 8.300 8.258 0.042 RESID 16 (K): HA 4.280 4.280 4.419 -0.139 RESID 16 (K): H 8.240 8.240 8.666 -0.426 RESID 17 (L): HA 4.350 4.350 4.517 -0.167 RESID 17 (L): H 8.020 8.020 7.810 0.210 RESID 18 (V): HA 4.110 4.110 4.095 0.015 RESID 18 (V): H 7.740 7.740 8.098 -0.358 RESID 19 (F): HA 4.550 4.550 4.619 -0.069 RESID 19 (F): H 7.930 7.930 7.630 0.300 RESID 20 (F): HA 4.590 4.590 4.641 -0.051 RESID 20 (F): H 8.120 8.120 8.344 -0.224 RESID 21 (A): HA 4.350 4.350 4.521 -0.171 RESID 21 (A): H 8.190 8.190 8.740 -0.550 RESID 22 (E): HA 4.330 4.330 4.413 -0.083 RESID 22 (E): H 8.030 8.030 8.187 -0.157 RESID 23 (D): HA 4.630 4.630 4.682 -0.052 RESID 23 (D): H 8.280 8.280 8.617 -0.337 RESID 24 (V): HA 4.180 4.180 4.409 -0.229 RESID 24 (V): H 7.680 7.680 7.875 -0.195 RESID 25 (G): H 8.150 8.150 8.437 -0.287 RESID 26 (S): HA 4.380 4.380 4.531 -0.151 RESID 26 (S): H 7.970 7.970 8.337 -0.367 RESID 27 (N): HA 4.580 4.580 4.745 -0.165 RESID 27 (N): H 8.270 8.270 7.911 0.359 RESID 28 (K): HA 4.180 4.180 4.555 -0.375 RESID 28 (K): H 8.000 8.000 8.117 -0.117 RESID 29 (G): H 8.150 8.150 8.686 -0.536 RESID 30 (A): HA 4.360 4.360 4.462 -0.102 RESID 30 (A): H 7.890 7.890 7.777 0.113 RESID 31 (I): HA 4.190 4.190 4.324 -0.134 RESID 31 (I): H 7.920 7.920 8.123 -0.203 RESID 32 (I): HA 4.190 4.190 4.342 -0.152 RESID 32 (I): H 7.740 7.740 8.544 -0.804 RESID 33 (G): H 8.110 8.110 8.414 -0.304 RESID 34 (L): HA 4.360 4.360 4.394 -0.034 RESID 34 (L): H 7.890 7.890 8.176 -0.286 RESID 35 (M): HA 4.390 4.390 4.644 -0.254 RESID 35 (M): H 8.180 8.180 8.407 -0.227 RESID 36 (V): HA 4.180 4.180 4.311 -0.131 RESID 36 (V): H 7.660 7.660 8.665 -1.005 RESID 37 (G): H 8.220 8.220 8.530 -0.310 RESID 38 (G): H 8.050 8.050 8.035 0.015 RESID 39 (V): HA 4.350 4.350 4.595 -0.245 RESID 39 (V): H 7.810 7.810 8.093 -0.283 N HA C CA CB H RESID 3 (E): ----- -0.053 ----- ----- ----- 0.078 RESID 4 (F): ----- 0.095 ----- ----- ----- -0.608 RESID 5 (R): ----- -0.201 ----- ----- ----- -0.291 RESID 6 (H): ----- -0.060 ----- ----- ----- -0.447 RESID 7 (D): ----- 0.025 ----- ----- ----- -0.491 RESID 8 (S): ----- -0.275 ----- ----- ----- 0.099 RESID 9 (G): ----- ----- ----- ----- ----- -0.045 RESID 10 (Y): ----- -0.113 ----- ----- ----- -0.390 RESID 11 (E): ----- -0.277 ----- ----- ----- -0.588 RESID 12 (V): ----- -0.254 ----- ----- ----- -0.809 RESID 13 (H): ----- 0.177 ----- ----- ----- -0.091 RESID 14 (H): ----- 0.053 ----- ----- ----- 0.709 RESID 15 (Q): ----- -0.024 ----- ----- ----- 0.042 RESID 16 (K): ----- -0.139 ----- ----- ----- -0.426 RESID 17 (L): ----- -0.167 ----- ----- ----- 0.210 RESID 18 (V): ----- 0.015 ----- ----- ----- -0.358 RESID 19 (F): ----- -0.069 ----- ----- ----- 0.300 RESID 20 (F): ----- -0.051 ----- ----- ----- -0.224 RESID 21 (A): ----- -0.171 ----- ----- ----- -0.550 RESID 22 (E): ----- -0.083 ----- ----- ----- -0.157 RESID 23 (D): ----- -0.052 ----- ----- ----- -0.337 RESID 24 (V): ----- -0.229 ----- ----- ----- -0.195 RESID 25 (G): ----- ----- ----- ----- ----- -0.287 RESID 26 (S): ----- -0.151 ----- ----- ----- -0.367 RESID 27 (N): ----- -0.165 ----- ----- ----- 0.359 RESID 28 (K): ----- -0.375 ----- ----- ----- -0.117 RESID 29 (G): ----- ----- ----- ----- ----- -0.536 RESID 30 (A): ----- -0.102 ----- ----- ----- 0.113 RESID 31 (I): ----- -0.134 ----- ----- ----- -0.203 RESID 32 (I): ----- -0.152 ----- ----- ----- -0.804 RESID 33 (G): ----- ----- ----- ----- ----- -0.304 RESID 34 (L): ----- -0.034 ----- ----- ----- -0.286 RESID 35 (M): ----- -0.254 ----- ----- ----- -0.227 RESID 36 (V): ----- -0.131 ----- ----- ----- -1.005 RESID 37 (G): ----- ----- ----- ----- ----- -0.310 RESID 38 (G): ----- ----- ----- ----- ----- 0.015 RESID 39 (V): ----- -0.245 ----- ----- ----- -0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 44 Average Difference: 0.157 +/- 0.154 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: 0.416 ppm Count: 38 Average Difference: 0.218 +/- 0.359 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.437 -0.097 RESID 2 (A): H 8.600 8.600 8.395 0.205 RESID 3 (E): HA 4.240 4.240 4.407 -0.167 RESID 3 (E): H 8.080 8.080 8.498 -0.418 RESID 4 (F): HA 4.580 4.580 4.534 0.046 RESID 4 (F): H 7.920 7.920 8.792 -0.872 RESID 5 (R): HA 4.290 4.290 4.487 -0.197 RESID 5 (R): H 8.310 8.310 8.617 -0.307 RESID 6 (H): HA 4.630 4.630 4.668 -0.038 RESID 6 (H): H 8.300 8.300 8.664 -0.364 RESID 7 (D): HA 4.630 4.630 4.781 -0.151 RESID 7 (D): H 8.420 8.420 8.624 -0.204 RESID 8 (S): HA 4.290 4.290 4.461 -0.171 RESID 8 (S): H 8.100 8.100 8.793 -0.693 RESID 9 (G): H 8.070 8.070 7.701 0.369 RESID 10 (Y): HA 4.500 4.500 4.750 -0.250 RESID 10 (Y): H 8.010 8.010 8.375 -0.365 RESID 11 (E): HA 4.340 4.340 4.600 -0.260 RESID 11 (E): H 8.230 8.230 8.653 -0.423 RESID 12 (V): HA 4.150 4.150 4.375 -0.225 RESID 12 (V): H 7.780 7.780 8.009 -0.229 RESID 13 (H): HA 4.630 4.630 4.402 0.228 RESID 13 (H): H 8.370 8.370 8.593 -0.223 RESID 14 (H): HA 4.630 4.630 4.617 0.013 RESID 14 (H): H 8.280 8.280 8.317 -0.037 RESID 15 (Q): HA 4.270 4.270 4.426 -0.156 RESID 15 (Q): H 8.300 8.300 8.637 -0.337 RESID 16 (K): HA 4.280 4.280 4.452 -0.172 RESID 16 (K): H 8.240 8.240 8.759 -0.519 RESID 17 (L): HA 4.350 4.350 4.547 -0.197 RESID 17 (L): H 8.020 8.020 7.781 0.239 RESID 18 (V): HA 4.110 4.110 4.052 0.058 RESID 18 (V): H 7.740 7.740 8.228 -0.488 RESID 19 (F): HA 4.550 4.550 4.579 -0.029 RESID 19 (F): H 7.930 7.930 7.796 0.134 RESID 20 (F): HA 4.590 4.590 4.580 0.010 RESID 20 (F): H 8.120 8.120 8.407 -0.287 RESID 21 (A): HA 4.350 4.350 4.503 -0.153 RESID 21 (A): H 8.190 8.190 8.838 -0.648 RESID 22 (E): HA 4.330 4.330 4.388 -0.058 RESID 22 (E): H 8.030 8.030 8.012 0.018 RESID 23 (D): HA 4.630 4.630 4.604 0.026 RESID 23 (D): H 8.280 8.280 8.662 -0.382 RESID 24 (V): HA 4.180 4.180 4.256 -0.076 RESID 24 (V): H 7.680 7.680 7.959 -0.279 RESID 25 (G): H 8.150 8.150 8.382 -0.232 RESID 26 (S): HA 4.380 4.380 4.745 -0.365 RESID 26 (S): H 7.970 7.970 8.045 -0.075 RESID 27 (N): HA 4.580 4.580 4.660 -0.080 RESID 27 (N): H 8.270 8.270 8.694 -0.424 RESID 28 (K): HA 4.180 4.180 4.435 -0.255 RESID 28 (K): H 8.000 8.000 8.170 -0.170 RESID 29 (G): H 8.150 8.150 8.440 -0.289 RESID 30 (A): HA 4.360 4.360 4.583 -0.223 RESID 30 (A): H 7.890 7.890 8.038 -0.148 RESID 31 (I): HA 4.190 4.190 4.268 -0.078 RESID 31 (I): H 7.920 7.920 8.401 -0.481 RESID 32 (I): HA 4.190 4.190 4.272 -0.082 RESID 32 (I): H 7.740 7.740 8.343 -0.603 RESID 33 (G): H 8.110 8.110 8.485 -0.375 RESID 34 (L): HA 4.360 4.360 4.448 -0.088 RESID 34 (L): H 7.890 7.890 8.055 -0.165 RESID 35 (M): HA 4.390 4.390 4.615 -0.225 RESID 35 (M): H 8.180 8.180 8.658 -0.478 RESID 36 (V): HA 4.180 4.180 4.287 -0.107 RESID 36 (V): H 7.660 7.660 8.848 -1.188 RESID 37 (G): H 8.220 8.220 8.691 -0.471 RESID 38 (G): H 8.050 8.050 8.321 -0.271 RESID 39 (V): HA 4.350 4.350 4.606 -0.256 RESID 39 (V): H 7.810 7.810 7.989 -0.179 N HA C CA CB H RESID 3 (E): ----- -0.167 ----- ----- ----- -0.418 RESID 4 (F): ----- 0.046 ----- ----- ----- -0.872 RESID 5 (R): ----- -0.197 ----- ----- ----- -0.307 RESID 6 (H): ----- -0.038 ----- ----- ----- -0.364 RESID 7 (D): ----- -0.151 ----- ----- ----- -0.204 RESID 8 (S): ----- -0.171 ----- ----- ----- -0.693 RESID 9 (G): ----- ----- ----- ----- ----- 0.369 RESID 10 (Y): ----- -0.250 ----- ----- ----- -0.365 RESID 11 (E): ----- -0.260 ----- ----- ----- -0.423 RESID 12 (V): ----- -0.225 ----- ----- ----- -0.229 RESID 13 (H): ----- 0.228 ----- ----- ----- -0.223 RESID 14 (H): ----- 0.013 ----- ----- ----- -0.037 RESID 15 (Q): ----- -0.156 ----- ----- ----- -0.337 RESID 16 (K): ----- -0.172 ----- ----- ----- -0.519 RESID 17 (L): ----- -0.197 ----- ----- ----- 0.239 RESID 18 (V): ----- 0.058 ----- ----- ----- -0.488 RESID 19 (F): ----- -0.029 ----- ----- ----- 0.134 RESID 20 (F): ----- 0.010 ----- ----- ----- -0.287 RESID 21 (A): ----- -0.153 ----- ----- ----- -0.648 RESID 22 (E): ----- -0.058 ----- ----- ----- 0.018 RESID 23 (D): ----- 0.026 ----- ----- ----- -0.382 RESID 24 (V): ----- -0.076 ----- ----- ----- -0.279 RESID 25 (G): ----- ----- ----- ----- ----- -0.232 RESID 26 (S): ----- -0.365 ----- ----- ----- -0.075 RESID 27 (N): ----- -0.080 ----- ----- ----- -0.424 RESID 28 (K): ----- -0.255 ----- ----- ----- -0.170 RESID 29 (G): ----- ----- ----- ----- ----- -0.289 RESID 30 (A): ----- -0.223 ----- ----- ----- -0.148 RESID 31 (I): ----- -0.078 ----- ----- ----- -0.481 RESID 32 (I): ----- -0.082 ----- ----- ----- -0.603 RESID 33 (G): ----- ----- ----- ----- ----- -0.375 RESID 34 (L): ----- -0.088 ----- ----- ----- -0.165 RESID 35 (M): ----- -0.225 ----- ----- ----- -0.478 RESID 36 (V): ----- -0.107 ----- ----- ----- -1.188 RESID 37 (G): ----- ----- ----- ----- ----- -0.471 RESID 38 (G): ----- ----- ----- ----- ----- -0.271 RESID 39 (V): ----- -0.256 ----- ----- ----- -0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 44 Average Difference: 0.163 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 38 Average Difference: 0.307 +/- 0.295 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.340 4.340 4.611 -0.271 RESID 2 (A): H 8.600 8.600 8.102 0.498 RESID 3 (E): HA 4.240 4.240 4.428 -0.188 RESID 3 (E): H 8.080 8.080 8.266 -0.186 RESID 4 (F): HA 4.580 4.580 4.683 -0.103 RESID 4 (F): H 7.920 7.920 8.392 -0.472 RESID 5 (R): HA 4.290 4.290 4.692 -0.402 RESID 5 (R): H 8.310 8.310 8.427 -0.117 RESID 6 (H): HA 4.630 4.630 4.847 -0.217 RESID 6 (H): H 8.300 8.300 8.473 -0.173 RESID 7 (D): HA 4.630 4.630 4.727 -0.097 RESID 7 (D): H 8.420 8.420 8.538 -0.118 RESID 8 (S): HA 4.290 4.290 4.448 -0.158 RESID 8 (S): H 8.100 8.100 8.449 -0.349 RESID 9 (G): H 8.070 8.070 8.879 -0.809 RESID 10 (Y): HA 4.500 4.500 4.760 -0.260 RESID 10 (Y): H 8.010 8.010 7.797 0.213 RESID 11 (E): HA 4.340 4.340 4.589 -0.249 RESID 11 (E): H 8.230 8.230 8.873 -0.643 RESID 12 (V): HA 4.150 4.150 4.446 -0.296 RESID 12 (V): H 7.780 7.780 8.140 -0.360 RESID 13 (H): HA 4.630 4.630 4.490 0.140 RESID 13 (H): H 8.370 8.370 8.691 -0.321 RESID 14 (H): HA 4.630 4.630 4.714 -0.084 RESID 14 (H): H 8.280 8.280 8.049 0.231 RESID 15 (Q): HA 4.270 4.270 4.380 -0.110 RESID 15 (Q): H 8.300 8.300 8.756 -0.456 RESID 16 (K): HA 4.280 4.280 4.541 -0.261 RESID 16 (K): H 8.240 8.240 8.794 -0.554 RESID 17 (L): HA 4.350 4.350 4.624 -0.274 RESID 17 (L): H 8.020 8.020 7.918 0.102 RESID 18 (V): HA 4.110 4.110 4.173 -0.063 RESID 18 (V): H 7.740 7.740 8.146 -0.406 RESID 19 (F): HA 4.550 4.550 4.534 0.016 RESID 19 (F): H 7.930 7.930 8.102 -0.172 RESID 20 (F): HA 4.590 4.590 4.543 0.047 RESID 20 (F): H 8.120 8.120 7.968 0.152 RESID 21 (A): HA 4.350 4.350 4.547 -0.197 RESID 21 (A): H 8.190 8.190 8.757 -0.567 RESID 22 (E): HA 4.330 4.330 4.281 0.049 RESID 22 (E): H 8.030 8.030 8.634 -0.604 RESID 23 (D): HA 4.630 4.630 4.679 -0.049 RESID 23 (D): H 8.280 8.280 8.066 0.214 RESID 24 (V): HA 4.180 4.180 4.381 -0.201 RESID 24 (V): H 7.680 7.680 8.350 -0.670 RESID 25 (G): H 8.150 8.150 8.373 -0.223 RESID 26 (S): HA 4.380 4.380 4.431 -0.051 RESID 26 (S): H 7.970 7.970 7.942 0.028 RESID 27 (N): HA 4.580 4.580 4.724 -0.144 RESID 27 (N): H 8.270 8.270 8.675 -0.405 RESID 28 (K): HA 4.180 4.180 4.662 -0.482 RESID 28 (K): H 8.000 8.000 7.979 0.021 RESID 29 (G): H 8.150 8.150 8.864 -0.714 RESID 30 (A): HA 4.360 4.360 4.573 -0.213 RESID 30 (A): H 7.890 7.890 8.094 -0.204 RESID 31 (I): HA 4.190 4.190 4.409 -0.219 RESID 31 (I): H 7.920 7.920 8.368 -0.448 RESID 32 (I): HA 4.190 4.190 4.461 -0.271 RESID 32 (I): H 7.740 7.740 8.416 -0.676 RESID 33 (G): H 8.110 8.110 8.654 -0.544 RESID 34 (L): HA 4.360 4.360 4.564 -0.204 RESID 34 (L): H 7.890 7.890 7.772 0.118 RESID 35 (M): HA 4.390 4.390 4.622 -0.232 RESID 35 (M): H 8.180 8.180 8.640 -0.460 RESID 36 (V): HA 4.180 4.180 4.227 -0.047 RESID 36 (V): H 7.660 7.660 8.687 -1.027 RESID 37 (G): H 8.220 8.220 8.585 -0.365 RESID 38 (G): H 8.050 8.050 8.354 -0.304 RESID 39 (V): HA 4.350 4.350 4.309 0.041 RESID 39 (V): H 7.810 7.810 8.292 -0.482 N HA C CA CB H RESID 3 (E): ----- -0.188 ----- ----- ----- -0.186 RESID 4 (F): ----- -0.103 ----- ----- ----- -0.472 RESID 5 (R): ----- -0.402 ----- ----- ----- -0.117 RESID 6 (H): ----- -0.217 ----- ----- ----- -0.173 RESID 7 (D): ----- -0.097 ----- ----- ----- -0.118 RESID 8 (S): ----- -0.158 ----- ----- ----- -0.349 RESID 9 (G): ----- ----- ----- ----- ----- -0.809 RESID 10 (Y): ----- -0.260 ----- ----- ----- 0.213 RESID 11 (E): ----- -0.249 ----- ----- ----- -0.643 RESID 12 (V): ----- -0.296 ----- ----- ----- -0.360 RESID 13 (H): ----- 0.140 ----- ----- ----- -0.321 RESID 14 (H): ----- -0.084 ----- ----- ----- 0.231 RESID 15 (Q): ----- -0.110 ----- ----- ----- -0.456 RESID 16 (K): ----- -0.261 ----- ----- ----- -0.554 RESID 17 (L): ----- -0.274 ----- ----- ----- 0.102 RESID 18 (V): ----- -0.063 ----- ----- ----- -0.406 RESID 19 (F): ----- 0.016 ----- ----- ----- -0.172 RESID 20 (F): ----- 0.047 ----- ----- ----- 0.152 RESID 21 (A): ----- -0.197 ----- ----- ----- -0.567 RESID 22 (E): ----- 0.049 ----- ----- ----- -0.604 RESID 23 (D): ----- -0.049 ----- ----- ----- 0.214 RESID 24 (V): ----- -0.201 ----- ----- ----- -0.670 RESID 25 (G): ----- ----- ----- ----- ----- -0.223 RESID 26 (S): ----- -0.051 ----- ----- ----- 0.028 RESID 27 (N): ----- -0.144 ----- ----- ----- -0.405 RESID 28 (K): ----- -0.482 ----- ----- ----- 0.021 RESID 29 (G): ----- ----- ----- ----- ----- -0.714 RESID 30 (A): ----- -0.213 ----- ----- ----- -0.204 RESID 31 (I): ----- -0.219 ----- ----- ----- -0.448 RESID 32 (I): ----- -0.271 ----- ----- ----- -0.676 RESID 33 (G): ----- ----- ----- ----- ----- -0.544 RESID 34 (L): ----- -0.204 ----- ----- ----- 0.118 RESID 35 (M): ----- -0.232 ----- ----- ----- -0.460 RESID 36 (V): ----- -0.047 ----- ----- ----- -1.027 RESID 37 (G): ----- ----- ----- ----- ----- -0.365 RESID 38 (G): ----- ----- ----- ----- ----- -0.304 RESID 39 (V): ----- 0.041 ----- ----- ----- -0.482 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 44 Average Difference: 0.173 +/- 0.152 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: 0.443 ppm Count: 38 Average Difference: 0.296 +/- 0.334 ppm