For BMRB entry 19101: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.801 -0.664 RESID 3 (A): H 8.198 8.198 8.154 0.044 RESID 4 (I): HA 3.814 3.814 3.992 -0.178 RESID 4 (I): H 7.957 7.957 8.278 -0.321 RESID 5 (A): HA 4.051 4.051 4.152 -0.101 RESID 5 (A): H 7.984 7.984 8.477 -0.493 RESID 6 (K): HA 4.110 4.110 4.049 0.061 RESID 6 (K): H 7.775 7.775 8.468 -0.693 RESID 7 (L): HA 4.310 4.310 4.276 0.034 RESID 7 (L): H 8.150 8.150 7.553 0.597 RESID 8 (V): HA 3.375 3.375 3.759 -0.384 RESID 8 (V): H 9.011 9.011 8.483 0.528 RESID 9 (A): HA 4.126 4.126 3.947 0.179 RESID 9 (A): H 7.843 7.843 8.220 -0.377 RESID 10 (K): HA 4.133 4.133 4.179 -0.046 RESID 10 (K): H 7.176 7.176 7.330 -0.154 RESID 11 (F): HA 4.563 4.563 3.886 0.677 RESID 11 (F): H 8.434 8.434 7.979 0.455 RESID 12 (G): H 8.662 8.662 7.381 1.281 RESID 13 (W): HA 4.892 4.892 4.627 0.265 RESID 13 (W): H 9.269 9.269 7.808 1.461 RESID 15 (F): HA 4.293 4.293 4.646 -0.353 RESID 15 (F): H 8.104 8.104 7.516 0.588 RESID 16 (I): HA 3.746 3.746 4.016 -0.270 RESID 16 (I): H 7.629 7.629 8.586 -0.957 RESID 17 (K): HA 3.525 3.525 4.188 -0.663 RESID 17 (K): H 9.001 9.001 8.153 0.848 RESID 18 (K): HA 3.790 3.790 3.904 -0.114 RESID 18 (K): H 7.257 7.257 7.722 -0.465 RESID 19 (F): HA 5.041 5.041 4.704 0.337 RESID 19 (F): H 7.157 7.157 7.591 -0.434 RESID 20 (Y): HA 3.755 3.755 4.196 -0.441 RESID 20 (Y): H 7.394 7.394 7.693 -0.299 RESID 21 (K): HA 3.740 3.740 3.899 -0.159 RESID 21 (K): H 8.432 8.432 8.385 0.047 RESID 22 (Q): HA 3.327 3.327 3.851 -0.524 RESID 22 (Q): H 7.914 7.914 7.448 0.466 RESID 23 (I): HA 3.160 3.160 3.679 -0.519 RESID 23 (I): H 8.338 8.338 8.647 -0.309 RESID 24 (M): HA 4.151 4.151 3.863 0.288 RESID 24 (M): H 8.046 8.046 7.202 0.844 RESID 25 (Q): HA 3.848 3.848 3.815 0.033 RESID 25 (Q): H 7.424 7.424 7.724 -0.300 RESID 26 (F): HA 3.645 3.645 3.561 0.084 RESID 26 (F): H 7.785 7.785 7.275 0.510 RESID 27 (I): HA 3.764 3.764 3.828 -0.064 RESID 27 (I): H 8.672 8.672 7.478 1.194 RESID 28 (G): H 8.049 8.049 7.694 0.355 RESID 29 (Q): HA 4.450 4.450 4.309 0.141 RESID 29 (Q): H 7.635 7.635 7.632 0.003 RESID 30 (G): H 8.013 8.013 7.789 0.224 RESID 31 (W): HA 4.742 4.742 4.681 0.061 RESID 31 (W): H 8.397 8.397 7.970 0.427 RESID 32 (T): HA 4.519 4.519 4.223 0.296 RESID 32 (T): H 8.505 8.505 8.232 0.273 RESID 33 (I): HA 3.877 3.877 3.851 0.026 RESID 33 (I): H 8.916 8.916 8.489 0.427 RESID 34 (D): HA 4.413 4.413 4.518 -0.105 RESID 34 (D): H 8.232 8.232 7.981 0.251 RESID 35 (Q): HA 3.821 3.821 3.931 -0.110 RESID 35 (Q): H 7.726 7.726 7.630 0.096 RESID 36 (I): HA 3.794 3.794 3.839 -0.045 RESID 36 (I): H 8.490 8.490 7.637 0.853 RESID 37 (E): HA 4.033 4.033 4.093 -0.060 RESID 37 (E): H 9.179 9.179 7.954 1.225 RESID 38 (K): HA 3.972 3.972 4.207 -0.235 RESID 38 (K): H 8.045 8.045 7.985 0.060 RESID 39 (W): HA 3.913 3.913 4.316 -0.403 RESID 39 (W): H 7.763 7.763 7.907 -0.144 RESID 40 (L): HA 3.669 3.669 4.138 -0.469 RESID 40 (L): H 9.110 9.110 8.248 0.862 RESID 41 (K): HA 4.233 4.233 4.105 0.128 RESID 41 (K): H 7.977 7.977 8.014 -0.037 RESID 42 (R): HA 4.331 4.331 4.232 0.099 RESID 42 (R): H 7.229 7.229 8.667 -1.438 N HA C CA CB H RESID 4 (I): ----- -0.178 ----- ----- ----- -0.321 RESID 5 (A): ----- -0.101 ----- ----- ----- -0.493 RESID 6 (K): ----- 0.061 ----- ----- ----- -0.693 RESID 7 (L): ----- 0.034 ----- ----- ----- 0.597 RESID 8 (V): ----- -0.384 ----- ----- ----- 0.528 RESID 9 (A): ----- 0.179 ----- ----- ----- -0.377 RESID 10 (K): ----- -0.046 ----- ----- ----- -0.154 RESID 11 (F): ----- 0.677 ----- ----- ----- 0.455 RESID 12 (G): ----- ----- ----- ----- ----- 1.281 RESID 13 (W): ----- 0.265 ----- ----- ----- 1.461 RESID 15 (F): ----- -0.353 ----- ----- ----- 0.588 RESID 16 (I): ----- -0.270 ----- ----- ----- -0.957 RESID 17 (K): ----- -0.663 ----- ----- ----- 0.848 RESID 18 (K): ----- -0.114 ----- ----- ----- -0.465 RESID 19 (F): ----- 0.337 ----- ----- ----- -0.434 RESID 20 (Y): ----- -0.441 ----- ----- ----- -0.299 RESID 21 (K): ----- -0.159 ----- ----- ----- 0.047 RESID 22 (Q): ----- -0.524 ----- ----- ----- 0.466 RESID 23 (I): ----- -0.519 ----- ----- ----- -0.309 RESID 24 (M): ----- 0.288 ----- ----- ----- 0.844 RESID 25 (Q): ----- 0.033 ----- ----- ----- -0.300 RESID 26 (F): ----- 0.084 ----- ----- ----- 0.510 RESID 27 (I): ----- -0.064 ----- ----- ----- 1.194 RESID 28 (G): ----- ----- ----- ----- ----- 0.355 RESID 29 (Q): ----- 0.141 ----- ----- ----- 0.003 RESID 30 (G): ----- ----- ----- ----- ----- 0.224 RESID 31 (W): ----- 0.061 ----- ----- ----- 0.427 RESID 32 (T): ----- 0.296 ----- ----- ----- 0.273 RESID 33 (I): ----- 0.026 ----- ----- ----- 0.427 RESID 34 (D): ----- -0.105 ----- ----- ----- 0.251 RESID 35 (Q): ----- -0.110 ----- ----- ----- 0.096 RESID 36 (I): ----- -0.045 ----- ----- ----- 0.853 RESID 37 (E): ----- -0.060 ----- ----- ----- 1.225 RESID 38 (K): ----- -0.235 ----- ----- ----- 0.060 RESID 39 (W): ----- -0.403 ----- ----- ----- -0.144 RESID 40 (L): ----- -0.469 ----- ----- ----- 0.862 RESID 41 (K): ----- 0.128 ----- ----- ----- -0.037 RESID 42 (R): ----- 0.099 ----- ----- ----- -1.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 41 Average Difference: 0.010 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 39 Average Difference: -0.192 +/- 0.632 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.152 -0.015 RESID 3 (A): H 8.198 8.198 8.088 0.110 RESID 4 (I): HA 3.814 3.814 4.189 -0.375 RESID 4 (I): H 7.957 7.957 8.128 -0.171 RESID 5 (A): HA 4.051 4.051 4.290 -0.238 RESID 5 (A): H 7.984 7.984 8.543 -0.559 RESID 6 (K): HA 4.110 4.110 4.164 -0.054 RESID 6 (K): H 7.775 7.775 8.406 -0.631 RESID 7 (L): HA 4.310 4.310 4.298 0.012 RESID 7 (L): H 8.150 8.150 7.671 0.479 RESID 8 (V): HA 3.375 3.375 3.860 -0.485 RESID 8 (V): H 9.011 9.011 8.707 0.304 RESID 9 (A): HA 4.126 4.126 3.965 0.161 RESID 9 (A): H 7.843 7.843 7.622 0.221 RESID 10 (K): HA 4.133 4.133 4.227 -0.094 RESID 10 (K): H 7.176 7.176 7.376 -0.200 RESID 11 (F): HA 4.563 4.563 4.032 0.531 RESID 11 (F): H 8.434 8.434 7.845 0.589 RESID 12 (G): H 8.662 8.662 7.190 1.472 RESID 13 (W): HA 4.892 4.892 4.589 0.303 RESID 13 (W): H 9.269 9.269 7.804 1.465 RESID 15 (F): HA 4.293 4.293 4.667 -0.373 RESID 15 (F): H 8.104 8.104 7.620 0.484 RESID 16 (I): HA 3.746 3.746 3.998 -0.252 RESID 16 (I): H 7.629 7.629 8.522 -0.893 RESID 17 (K): HA 3.525 3.525 4.100 -0.575 RESID 17 (K): H 9.001 9.001 7.949 1.052 RESID 18 (K): HA 3.790 3.790 4.090 -0.300 RESID 18 (K): H 7.257 7.257 8.304 -1.047 RESID 19 (F): HA 5.041 5.041 4.635 0.406 RESID 19 (F): H 7.157 7.157 7.482 -0.325 RESID 20 (Y): HA 3.755 3.755 4.156 -0.401 RESID 20 (Y): H 7.394 7.394 7.747 -0.353 RESID 21 (K): HA 3.740 3.740 3.832 -0.092 RESID 21 (K): H 8.432 8.432 8.503 -0.071 RESID 22 (Q): HA 3.327 3.327 3.817 -0.490 RESID 22 (Q): H 7.914 7.914 7.309 0.605 RESID 23 (I): HA 3.160 3.160 3.580 -0.420 RESID 23 (I): H 8.338 8.338 8.345 -0.007 RESID 24 (M): HA 4.151 4.151 3.797 0.354 RESID 24 (M): H 8.046 8.046 7.778 0.268 RESID 25 (Q): HA 3.848 3.848 3.852 -0.004 RESID 25 (Q): H 7.424 7.424 7.712 -0.288 RESID 26 (F): HA 3.645 3.645 3.723 -0.078 RESID 26 (F): H 7.785 7.785 7.544 0.241 RESID 27 (I): HA 3.764 3.764 3.850 -0.086 RESID 27 (I): H 8.672 8.672 7.474 1.198 RESID 28 (G): H 8.049 8.049 7.867 0.182 RESID 29 (Q): HA 4.450 4.450 4.344 0.106 RESID 29 (Q): H 7.635 7.635 7.579 0.056 RESID 30 (G): H 8.013 8.013 7.718 0.295 RESID 31 (W): HA 4.742 4.742 4.716 0.026 RESID 31 (W): H 8.397 8.397 7.982 0.415 RESID 32 (T): HA 4.519 4.519 4.253 0.266 RESID 32 (T): H 8.505 8.505 8.175 0.330 RESID 33 (I): HA 3.877 3.877 3.916 -0.038 RESID 33 (I): H 8.916 8.916 8.528 0.388 RESID 34 (D): HA 4.413 4.413 4.560 -0.147 RESID 34 (D): H 8.232 8.232 7.875 0.357 RESID 35 (Q): HA 3.821 3.821 3.896 -0.075 RESID 35 (Q): H 7.726 7.726 7.579 0.147 RESID 36 (I): HA 3.794 3.794 3.869 -0.075 RESID 36 (I): H 8.490 8.490 7.593 0.897 RESID 37 (E): HA 4.033 4.033 4.230 -0.197 RESID 37 (E): H 9.179 9.179 7.951 1.228 RESID 38 (K): HA 3.972 3.972 4.316 -0.344 RESID 38 (K): H 8.045 8.045 7.891 0.154 RESID 39 (W): HA 3.913 3.913 4.426 -0.513 RESID 39 (W): H 7.763 7.763 7.798 -0.035 RESID 40 (L): HA 3.669 3.669 4.025 -0.356 RESID 40 (L): H 9.110 9.110 8.531 0.579 RESID 41 (K): HA 4.233 4.233 4.320 -0.087 RESID 41 (K): H 7.977 7.977 8.060 -0.083 RESID 42 (R): HA 4.331 4.331 4.382 -0.051 RESID 42 (R): H 7.229 7.229 7.479 -0.250 N HA C CA CB H RESID 4 (I): ----- -0.375 ----- ----- ----- -0.171 RESID 5 (A): ----- -0.238 ----- ----- ----- -0.559 RESID 6 (K): ----- -0.054 ----- ----- ----- -0.631 RESID 7 (L): ----- 0.012 ----- ----- ----- 0.479 RESID 8 (V): ----- -0.485 ----- ----- ----- 0.304 RESID 9 (A): ----- 0.161 ----- ----- ----- 0.221 RESID 10 (K): ----- -0.094 ----- ----- ----- -0.200 RESID 11 (F): ----- 0.531 ----- ----- ----- 0.589 RESID 12 (G): ----- ----- ----- ----- ----- 1.472 RESID 13 (W): ----- 0.303 ----- ----- ----- 1.465 RESID 15 (F): ----- -0.373 ----- ----- ----- 0.484 RESID 16 (I): ----- -0.252 ----- ----- ----- -0.893 RESID 17 (K): ----- -0.575 ----- ----- ----- 1.052 RESID 18 (K): ----- -0.300 ----- ----- ----- -1.047 RESID 19 (F): ----- 0.406 ----- ----- ----- -0.325 RESID 20 (Y): ----- -0.401 ----- ----- ----- -0.353 RESID 21 (K): ----- -0.092 ----- ----- ----- -0.071 RESID 22 (Q): ----- -0.490 ----- ----- ----- 0.605 RESID 23 (I): ----- -0.420 ----- ----- ----- -0.007 RESID 24 (M): ----- 0.354 ----- ----- ----- 0.268 RESID 25 (Q): ----- -0.004 ----- ----- ----- -0.288 RESID 26 (F): ----- -0.078 ----- ----- ----- 0.241 RESID 27 (I): ----- -0.086 ----- ----- ----- 1.198 RESID 28 (G): ----- ----- ----- ----- ----- 0.182 RESID 29 (Q): ----- 0.106 ----- ----- ----- 0.056 RESID 30 (G): ----- ----- ----- ----- ----- 0.295 RESID 31 (W): ----- 0.026 ----- ----- ----- 0.415 RESID 32 (T): ----- 0.266 ----- ----- ----- 0.330 RESID 33 (I): ----- -0.038 ----- ----- ----- 0.388 RESID 34 (D): ----- -0.147 ----- ----- ----- 0.357 RESID 35 (Q): ----- -0.075 ----- ----- ----- 0.147 RESID 36 (I): ----- -0.075 ----- ----- ----- 0.897 RESID 37 (E): ----- -0.197 ----- ----- ----- 1.228 RESID 38 (K): ----- -0.344 ----- ----- ----- 0.154 RESID 39 (W): ----- -0.513 ----- ----- ----- -0.035 RESID 40 (L): ----- -0.356 ----- ----- ----- 0.579 RESID 41 (K): ----- -0.087 ----- ----- ----- -0.083 RESID 42 (R): ----- -0.051 ----- ----- ----- -0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 41 Average Difference: 0.027 +/- 0.362 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: 0.615 ppm Count: 39 Average Difference: -0.221 +/- 0.582 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.151 -0.014 RESID 3 (A): H 8.198 8.198 8.069 0.129 RESID 4 (I): HA 3.814 3.814 4.136 -0.322 RESID 4 (I): H 7.957 7.957 8.188 -0.231 RESID 5 (A): HA 4.051 4.051 4.229 -0.178 RESID 5 (A): H 7.984 7.984 8.477 -0.493 RESID 6 (K): HA 4.110 4.110 4.100 0.010 RESID 6 (K): H 7.775 7.775 8.325 -0.550 RESID 7 (L): HA 4.310 4.310 4.463 -0.153 RESID 7 (L): H 8.150 8.150 7.647 0.503 RESID 8 (V): HA 3.375 3.375 3.846 -0.471 RESID 8 (V): H 9.011 9.011 8.706 0.305 RESID 9 (A): HA 4.126 4.126 3.978 0.148 RESID 9 (A): H 7.843 7.843 7.732 0.111 RESID 10 (K): HA 4.133 4.133 4.231 -0.098 RESID 10 (K): H 7.176 7.176 7.257 -0.081 RESID 11 (F): HA 4.563 4.563 3.945 0.618 RESID 11 (F): H 8.434 8.434 7.860 0.574 RESID 12 (G): H 8.662 8.662 7.196 1.466 RESID 13 (W): HA 4.892 4.892 4.617 0.275 RESID 13 (W): H 9.269 9.269 7.814 1.455 RESID 15 (F): HA 4.293 4.293 4.646 -0.353 RESID 15 (F): H 8.104 8.104 7.611 0.493 RESID 16 (I): HA 3.746 3.746 4.014 -0.268 RESID 16 (I): H 7.629 7.629 8.589 -0.960 RESID 17 (K): HA 3.525 3.525 4.183 -0.658 RESID 17 (K): H 9.001 9.001 8.049 0.952 RESID 18 (K): HA 3.790 3.790 3.847 -0.057 RESID 18 (K): H 7.257 7.257 7.661 -0.404 RESID 19 (F): HA 5.041 5.041 4.660 0.381 RESID 19 (F): H 7.157 7.157 7.511 -0.354 RESID 20 (Y): HA 3.755 3.755 4.138 -0.383 RESID 20 (Y): H 7.394 7.394 7.685 -0.291 RESID 21 (K): HA 3.740 3.740 3.810 -0.070 RESID 21 (K): H 8.432 8.432 8.346 0.086 RESID 22 (Q): HA 3.327 3.327 3.844 -0.517 RESID 22 (Q): H 7.914 7.914 7.434 0.480 RESID 23 (I): HA 3.160 3.160 3.693 -0.533 RESID 23 (I): H 8.338 8.338 8.145 0.193 RESID 24 (M): HA 4.151 4.151 3.883 0.268 RESID 24 (M): H 8.046 8.046 7.794 0.252 RESID 25 (Q): HA 3.848 3.848 3.873 -0.025 RESID 25 (Q): H 7.424 7.424 7.779 -0.355 RESID 26 (F): HA 3.645 3.645 3.751 -0.106 RESID 26 (F): H 7.785 7.785 7.714 0.071 RESID 27 (I): HA 3.764 3.764 3.887 -0.123 RESID 27 (I): H 8.672 8.672 7.460 1.212 RESID 28 (G): H 8.049 8.049 7.886 0.163 RESID 29 (Q): HA 4.450 4.450 4.323 0.127 RESID 29 (Q): H 7.635 7.635 7.646 -0.011 RESID 30 (G): H 8.013 8.013 7.674 0.339 RESID 31 (W): HA 4.742 4.742 4.688 0.054 RESID 31 (W): H 8.397 8.397 8.002 0.395 RESID 32 (T): HA 4.519 4.519 4.224 0.295 RESID 32 (T): H 8.505 8.505 8.107 0.398 RESID 33 (I): HA 3.877 3.877 3.868 0.009 RESID 33 (I): H 8.916 8.916 8.379 0.537 RESID 34 (D): HA 4.413 4.413 4.341 0.072 RESID 34 (D): H 8.232 8.232 8.645 -0.413 RESID 35 (Q): HA 3.821 3.821 3.870 -0.049 RESID 35 (Q): H 7.726 7.726 7.591 0.135 RESID 36 (I): HA 3.794 3.794 3.940 -0.146 RESID 36 (I): H 8.490 8.490 7.590 0.900 RESID 37 (E): HA 4.033 4.033 4.206 -0.173 RESID 37 (E): H 9.179 9.179 8.080 1.099 RESID 38 (K): HA 3.972 3.972 4.308 -0.336 RESID 38 (K): H 8.045 8.045 8.100 -0.055 RESID 39 (W): HA 3.913 3.913 4.414 -0.501 RESID 39 (W): H 7.763 7.763 7.803 -0.040 RESID 40 (L): HA 3.669 3.669 4.257 -0.588 RESID 40 (L): H 9.110 9.110 8.482 0.628 RESID 41 (K): HA 4.233 4.233 4.141 0.092 RESID 41 (K): H 7.977 7.977 7.827 0.150 RESID 42 (R): HA 4.331 4.331 4.278 0.053 RESID 42 (R): H 7.229 7.229 8.619 -1.390 N HA C CA CB H RESID 4 (I): ----- -0.322 ----- ----- ----- -0.231 RESID 5 (A): ----- -0.178 ----- ----- ----- -0.493 RESID 6 (K): ----- 0.010 ----- ----- ----- -0.550 RESID 7 (L): ----- -0.153 ----- ----- ----- 0.503 RESID 8 (V): ----- -0.471 ----- ----- ----- 0.305 RESID 9 (A): ----- 0.148 ----- ----- ----- 0.111 RESID 10 (K): ----- -0.098 ----- ----- ----- -0.081 RESID 11 (F): ----- 0.618 ----- ----- ----- 0.574 RESID 12 (G): ----- ----- ----- ----- ----- 1.466 RESID 13 (W): ----- 0.275 ----- ----- ----- 1.455 RESID 15 (F): ----- -0.353 ----- ----- ----- 0.493 RESID 16 (I): ----- -0.268 ----- ----- ----- -0.960 RESID 17 (K): ----- -0.658 ----- ----- ----- 0.952 RESID 18 (K): ----- -0.057 ----- ----- ----- -0.404 RESID 19 (F): ----- 0.381 ----- ----- ----- -0.354 RESID 20 (Y): ----- -0.383 ----- ----- ----- -0.291 RESID 21 (K): ----- -0.070 ----- ----- ----- 0.086 RESID 22 (Q): ----- -0.517 ----- ----- ----- 0.480 RESID 23 (I): ----- -0.533 ----- ----- ----- 0.193 RESID 24 (M): ----- 0.268 ----- ----- ----- 0.252 RESID 25 (Q): ----- -0.025 ----- ----- ----- -0.355 RESID 26 (F): ----- -0.106 ----- ----- ----- 0.071 RESID 27 (I): ----- -0.123 ----- ----- ----- 1.212 RESID 28 (G): ----- ----- ----- ----- ----- 0.163 RESID 29 (Q): ----- 0.127 ----- ----- ----- -0.011 RESID 30 (G): ----- ----- ----- ----- ----- 0.339 RESID 31 (W): ----- 0.054 ----- ----- ----- 0.395 RESID 32 (T): ----- 0.295 ----- ----- ----- 0.398 RESID 33 (I): ----- 0.009 ----- ----- ----- 0.537 RESID 34 (D): ----- 0.072 ----- ----- ----- -0.413 RESID 35 (Q): ----- -0.049 ----- ----- ----- 0.135 RESID 36 (I): ----- -0.146 ----- ----- ----- 0.900 RESID 37 (E): ----- -0.173 ----- ----- ----- 1.099 RESID 38 (K): ----- -0.336 ----- ----- ----- -0.055 RESID 39 (W): ----- -0.501 ----- ----- ----- -0.040 RESID 40 (L): ----- -0.588 ----- ----- ----- 0.628 RESID 41 (K): ----- 0.092 ----- ----- ----- 0.150 RESID 42 (R): ----- 0.053 ----- ----- ----- -1.390 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 41 Average Difference: 0.021 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 39 Average Difference: -0.190 +/- 0.604 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.917 -0.780 RESID 3 (A): H 8.198 8.198 8.174 0.024 RESID 4 (I): HA 3.814 3.814 4.341 -0.527 RESID 4 (I): H 7.957 7.957 7.827 0.130 RESID 5 (A): HA 4.051 4.051 4.107 -0.056 RESID 5 (A): H 7.984 7.984 8.620 -0.636 RESID 6 (K): HA 4.110 4.110 3.994 0.116 RESID 6 (K): H 7.775 7.775 8.364 -0.589 RESID 7 (L): HA 4.310 4.310 4.572 -0.262 RESID 7 (L): H 8.150 8.150 7.621 0.529 RESID 8 (V): HA 3.375 3.375 3.903 -0.528 RESID 8 (V): H 9.011 9.011 8.674 0.337 RESID 9 (A): HA 4.126 4.126 3.981 0.145 RESID 9 (A): H 7.843 7.843 7.810 0.033 RESID 10 (K): HA 4.133 4.133 4.198 -0.065 RESID 10 (K): H 7.176 7.176 7.212 -0.036 RESID 11 (F): HA 4.563 4.563 3.991 0.572 RESID 11 (F): H 8.434 8.434 7.620 0.814 RESID 12 (G): H 8.662 8.662 7.185 1.477 RESID 13 (W): HA 4.892 4.892 4.580 0.312 RESID 13 (W): H 9.269 9.269 7.813 1.456 RESID 15 (F): HA 4.293 4.293 4.585 -0.292 RESID 15 (F): H 8.104 8.104 7.525 0.579 RESID 16 (I): HA 3.746 3.746 3.938 -0.192 RESID 16 (I): H 7.629 7.629 8.780 -1.151 RESID 17 (K): HA 3.525 3.525 4.166 -0.641 RESID 17 (K): H 9.001 9.001 7.964 1.037 RESID 18 (K): HA 3.790 3.790 4.067 -0.277 RESID 18 (K): H 7.257 7.257 7.581 -0.324 RESID 19 (F): HA 5.041 5.041 4.693 0.348 RESID 19 (F): H 7.157 7.157 7.544 -0.387 RESID 20 (Y): HA 3.755 3.755 4.190 -0.435 RESID 20 (Y): H 7.394 7.394 7.801 -0.407 RESID 21 (K): HA 3.740 3.740 3.820 -0.080 RESID 21 (K): H 8.432 8.432 8.508 -0.076 RESID 22 (Q): HA 3.327 3.327 3.675 -0.348 RESID 22 (Q): H 7.914 7.914 7.480 0.434 RESID 23 (I): HA 3.160 3.160 3.650 -0.490 RESID 23 (I): H 8.338 8.338 8.158 0.180 RESID 24 (M): HA 4.151 4.151 3.782 0.369 RESID 24 (M): H 8.046 8.046 7.614 0.432 RESID 25 (Q): HA 3.848 3.848 3.864 -0.016 RESID 25 (Q): H 7.424 7.424 7.394 0.030 RESID 26 (F): HA 3.645 3.645 3.686 -0.041 RESID 26 (F): H 7.785 7.785 7.653 0.132 RESID 27 (I): HA 3.764 3.764 3.785 -0.021 RESID 27 (I): H 8.672 8.672 7.790 0.882 RESID 28 (G): H 8.049 8.049 7.833 0.216 RESID 29 (Q): HA 4.450 4.450 4.232 0.218 RESID 29 (Q): H 7.635 7.635 7.297 0.338 RESID 30 (G): H 8.013 8.013 7.715 0.298 RESID 31 (W): HA 4.742 4.742 4.735 0.007 RESID 31 (W): H 8.397 8.397 7.918 0.479 RESID 32 (T): HA 4.519 4.519 4.396 0.123 RESID 32 (T): H 8.505 8.505 8.245 0.260 RESID 33 (I): HA 3.877 3.877 3.792 0.085 RESID 33 (I): H 8.916 8.916 8.527 0.389 RESID 34 (D): HA 4.413 4.413 4.415 -0.002 RESID 34 (D): H 8.232 8.232 8.008 0.224 RESID 35 (Q): HA 3.821 3.821 3.842 -0.021 RESID 35 (Q): H 7.726 7.726 7.439 0.287 RESID 36 (I): HA 3.794 3.794 3.960 -0.166 RESID 36 (I): H 8.490 8.490 7.728 0.762 RESID 37 (E): HA 4.033 4.033 4.267 -0.234 RESID 37 (E): H 9.179 9.179 8.372 0.807 RESID 38 (K): HA 3.972 3.972 4.417 -0.445 RESID 38 (K): H 8.045 8.045 8.349 -0.304 RESID 39 (W): HA 3.913 3.913 4.424 -0.511 RESID 39 (W): H 7.763 7.763 8.065 -0.302 RESID 40 (L): HA 3.669 3.669 4.258 -0.589 RESID 40 (L): H 9.110 9.110 9.051 0.059 RESID 41 (K): HA 4.233 4.233 4.119 0.114 RESID 41 (K): H 7.977 7.977 7.830 0.147 RESID 42 (R): HA 4.331 4.331 4.271 0.060 RESID 42 (R): H 7.229 7.229 7.745 -0.516 N HA C CA CB H RESID 4 (I): ----- -0.527 ----- ----- ----- 0.130 RESID 5 (A): ----- -0.056 ----- ----- ----- -0.636 RESID 6 (K): ----- 0.116 ----- ----- ----- -0.589 RESID 7 (L): ----- -0.262 ----- ----- ----- 0.529 RESID 8 (V): ----- -0.528 ----- ----- ----- 0.337 RESID 9 (A): ----- 0.145 ----- ----- ----- 0.033 RESID 10 (K): ----- -0.065 ----- ----- ----- -0.036 RESID 11 (F): ----- 0.572 ----- ----- ----- 0.814 RESID 12 (G): ----- ----- ----- ----- ----- 1.477 RESID 13 (W): ----- 0.312 ----- ----- ----- 1.456 RESID 15 (F): ----- -0.292 ----- ----- ----- 0.579 RESID 16 (I): ----- -0.192 ----- ----- ----- -1.151 RESID 17 (K): ----- -0.641 ----- ----- ----- 1.037 RESID 18 (K): ----- -0.277 ----- ----- ----- -0.324 RESID 19 (F): ----- 0.348 ----- ----- ----- -0.387 RESID 20 (Y): ----- -0.435 ----- ----- ----- -0.407 RESID 21 (K): ----- -0.080 ----- ----- ----- -0.076 RESID 22 (Q): ----- -0.348 ----- ----- ----- 0.434 RESID 23 (I): ----- -0.490 ----- ----- ----- 0.180 RESID 24 (M): ----- 0.369 ----- ----- ----- 0.432 RESID 25 (Q): ----- -0.016 ----- ----- ----- 0.030 RESID 26 (F): ----- -0.041 ----- ----- ----- 0.132 RESID 27 (I): ----- -0.021 ----- ----- ----- 0.882 RESID 28 (G): ----- ----- ----- ----- ----- 0.216 RESID 29 (Q): ----- 0.218 ----- ----- ----- 0.338 RESID 30 (G): ----- ----- ----- ----- ----- 0.298 RESID 31 (W): ----- 0.007 ----- ----- ----- 0.479 RESID 32 (T): ----- 0.123 ----- ----- ----- 0.260 RESID 33 (I): ----- 0.085 ----- ----- ----- 0.389 RESID 34 (D): ----- -0.002 ----- ----- ----- 0.224 RESID 35 (Q): ----- -0.021 ----- ----- ----- 0.287 RESID 36 (I): ----- -0.166 ----- ----- ----- 0.762 RESID 37 (E): ----- -0.234 ----- ----- ----- 0.807 RESID 38 (K): ----- -0.445 ----- ----- ----- -0.304 RESID 39 (W): ----- -0.511 ----- ----- ----- -0.302 RESID 40 (L): ----- -0.589 ----- ----- ----- 0.059 RESID 41 (K): ----- 0.114 ----- ----- ----- 0.147 RESID 42 (R): ----- 0.060 ----- ----- ----- -0.516 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 41 Average Difference: 0.045 +/- 0.392 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: 0.578 ppm Count: 39 Average Difference: -0.206 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.928 -0.791 RESID 3 (A): H 8.198 8.198 8.111 0.087 RESID 4 (I): HA 3.814 3.814 4.063 -0.249 RESID 4 (I): H 7.957 7.957 8.154 -0.197 RESID 5 (A): HA 4.051 4.051 4.200 -0.149 RESID 5 (A): H 7.984 7.984 8.523 -0.539 RESID 6 (K): HA 4.110 4.110 4.089 0.021 RESID 6 (K): H 7.775 7.775 8.701 -0.926 RESID 7 (L): HA 4.310 4.310 4.284 0.026 RESID 7 (L): H 8.150 8.150 7.745 0.405 RESID 8 (V): HA 3.375 3.375 3.750 -0.375 RESID 8 (V): H 9.011 9.011 8.472 0.539 RESID 9 (A): HA 4.126 4.126 3.957 0.169 RESID 9 (A): H 7.843 7.843 8.068 -0.225 RESID 10 (K): HA 4.133 4.133 4.182 -0.049 RESID 10 (K): H 7.176 7.176 7.296 -0.120 RESID 11 (F): HA 4.563 4.563 3.932 0.631 RESID 11 (F): H 8.434 8.434 8.019 0.415 RESID 12 (G): H 8.662 8.662 7.343 1.319 RESID 13 (W): HA 4.892 4.892 4.592 0.300 RESID 13 (W): H 9.269 9.269 7.797 1.472 RESID 15 (F): HA 4.293 4.293 4.606 -0.313 RESID 15 (F): H 8.104 8.104 7.476 0.628 RESID 16 (I): HA 3.746 3.746 4.007 -0.261 RESID 16 (I): H 7.629 7.629 8.556 -0.927 RESID 17 (K): HA 3.525 3.525 4.171 -0.646 RESID 17 (K): H 9.001 9.001 8.125 0.876 RESID 18 (K): HA 3.790 3.790 3.948 -0.158 RESID 18 (K): H 7.257 7.257 7.772 -0.515 RESID 19 (F): HA 5.041 5.041 4.688 0.353 RESID 19 (F): H 7.157 7.157 7.695 -0.538 RESID 20 (Y): HA 3.755 3.755 4.198 -0.443 RESID 20 (Y): H 7.394 7.394 7.659 -0.265 RESID 21 (K): HA 3.740 3.740 3.841 -0.101 RESID 21 (K): H 8.432 8.432 8.335 0.097 RESID 22 (Q): HA 3.327 3.327 3.954 -0.627 RESID 22 (Q): H 7.914 7.914 7.445 0.469 RESID 23 (I): HA 3.160 3.160 3.673 -0.513 RESID 23 (I): H 8.338 8.338 8.300 0.038 RESID 24 (M): HA 4.151 4.151 3.864 0.287 RESID 24 (M): H 8.046 8.046 7.502 0.544 RESID 25 (Q): HA 3.848 3.848 3.810 0.038 RESID 25 (Q): H 7.424 7.424 7.944 -0.520 RESID 26 (F): HA 3.645 3.645 3.674 -0.029 RESID 26 (F): H 7.785 7.785 7.031 0.754 RESID 27 (I): HA 3.764 3.764 3.787 -0.023 RESID 27 (I): H 8.672 8.672 7.423 1.249 RESID 28 (G): H 8.049 8.049 7.656 0.393 RESID 29 (Q): HA 4.450 4.450 4.225 0.225 RESID 29 (Q): H 7.635 7.635 7.551 0.084 RESID 30 (G): H 8.013 8.013 8.079 -0.067 RESID 31 (W): HA 4.742 4.742 4.748 -0.006 RESID 31 (W): H 8.397 8.397 7.914 0.483 RESID 32 (T): HA 4.519 4.519 4.228 0.291 RESID 32 (T): H 8.505 8.505 8.252 0.253 RESID 33 (I): HA 3.877 3.877 3.857 0.020 RESID 33 (I): H 8.916 8.916 8.496 0.420 RESID 34 (D): HA 4.413 4.413 4.545 -0.132 RESID 34 (D): H 8.232 8.232 8.415 -0.182 RESID 35 (Q): HA 3.821 3.821 3.945 -0.124 RESID 35 (Q): H 7.726 7.726 7.477 0.249 RESID 36 (I): HA 3.794 3.794 3.719 0.075 RESID 36 (I): H 8.490 8.490 7.607 0.883 RESID 37 (E): HA 4.033 4.033 4.159 -0.126 RESID 37 (E): H 9.179 9.179 7.957 1.222 RESID 38 (K): HA 3.972 3.972 4.325 -0.353 RESID 38 (K): H 8.045 8.045 7.907 0.138 RESID 39 (W): HA 3.913 3.913 4.448 -0.535 RESID 39 (W): H 7.763 7.763 8.048 -0.285 RESID 40 (L): HA 3.669 3.669 4.314 -0.645 RESID 40 (L): H 9.110 9.110 8.379 0.731 RESID 41 (K): HA 4.233 4.233 4.155 0.078 RESID 41 (K): H 7.977 7.977 7.677 0.300 RESID 42 (R): HA 4.331 4.331 4.236 0.095 RESID 42 (R): H 7.229 7.229 7.822 -0.593 N HA C CA CB H RESID 4 (I): ----- -0.249 ----- ----- ----- -0.197 RESID 5 (A): ----- -0.149 ----- ----- ----- -0.539 RESID 6 (K): ----- 0.021 ----- ----- ----- -0.926 RESID 7 (L): ----- 0.026 ----- ----- ----- 0.405 RESID 8 (V): ----- -0.375 ----- ----- ----- 0.539 RESID 9 (A): ----- 0.169 ----- ----- ----- -0.225 RESID 10 (K): ----- -0.049 ----- ----- ----- -0.120 RESID 11 (F): ----- 0.631 ----- ----- ----- 0.415 RESID 12 (G): ----- ----- ----- ----- ----- 1.319 RESID 13 (W): ----- 0.300 ----- ----- ----- 1.472 RESID 15 (F): ----- -0.313 ----- ----- ----- 0.628 RESID 16 (I): ----- -0.261 ----- ----- ----- -0.927 RESID 17 (K): ----- -0.646 ----- ----- ----- 0.876 RESID 18 (K): ----- -0.158 ----- ----- ----- -0.515 RESID 19 (F): ----- 0.353 ----- ----- ----- -0.538 RESID 20 (Y): ----- -0.443 ----- ----- ----- -0.265 RESID 21 (K): ----- -0.101 ----- ----- ----- 0.097 RESID 22 (Q): ----- -0.627 ----- ----- ----- 0.469 RESID 23 (I): ----- -0.513 ----- ----- ----- 0.038 RESID 24 (M): ----- 0.287 ----- ----- ----- 0.544 RESID 25 (Q): ----- 0.038 ----- ----- ----- -0.520 RESID 26 (F): ----- -0.029 ----- ----- ----- 0.754 RESID 27 (I): ----- -0.023 ----- ----- ----- 1.249 RESID 28 (G): ----- ----- ----- ----- ----- 0.393 RESID 29 (Q): ----- 0.225 ----- ----- ----- 0.084 RESID 30 (G): ----- ----- ----- ----- ----- -0.067 RESID 31 (W): ----- -0.006 ----- ----- ----- 0.483 RESID 32 (T): ----- 0.291 ----- ----- ----- 0.253 RESID 33 (I): ----- 0.020 ----- ----- ----- 0.420 RESID 34 (D): ----- -0.132 ----- ----- ----- -0.182 RESID 35 (Q): ----- -0.124 ----- ----- ----- 0.249 RESID 36 (I): ----- 0.075 ----- ----- ----- 0.883 RESID 37 (E): ----- -0.126 ----- ----- ----- 1.222 RESID 38 (K): ----- -0.353 ----- ----- ----- 0.138 RESID 39 (W): ----- -0.535 ----- ----- ----- -0.285 RESID 40 (L): ----- -0.645 ----- ----- ----- 0.731 RESID 41 (K): ----- 0.078 ----- ----- ----- 0.300 RESID 42 (R): ----- 0.095 ----- ----- ----- -0.593 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 41 Average Difference: 0.031 +/- 0.393 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: 0.629 ppm Count: 39 Average Difference: -0.209 +/- 0.602 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.869 -0.732 RESID 3 (A): H 8.198 8.198 8.361 -0.163 RESID 4 (I): HA 3.814 3.814 4.392 -0.578 RESID 4 (I): H 7.957 7.957 8.009 -0.052 RESID 5 (A): HA 4.051 4.051 4.215 -0.164 RESID 5 (A): H 7.984 7.984 8.245 -0.261 RESID 6 (K): HA 4.110 4.110 4.135 -0.025 RESID 6 (K): H 7.775 7.775 8.409 -0.634 RESID 7 (L): HA 4.310 4.310 4.304 0.006 RESID 7 (L): H 8.150 8.150 7.568 0.582 RESID 8 (V): HA 3.375 3.375 3.858 -0.483 RESID 8 (V): H 9.011 9.011 8.632 0.379 RESID 9 (A): HA 4.126 4.126 3.958 0.168 RESID 9 (A): H 7.843 7.843 7.647 0.196 RESID 10 (K): HA 4.133 4.133 4.202 -0.069 RESID 10 (K): H 7.176 7.176 7.294 -0.118 RESID 11 (F): HA 4.563 4.563 3.849 0.714 RESID 11 (F): H 8.434 8.434 7.797 0.637 RESID 12 (G): H 8.662 8.662 7.325 1.337 RESID 13 (W): HA 4.892 4.892 4.598 0.294 RESID 13 (W): H 9.269 9.269 7.796 1.473 RESID 15 (F): HA 4.293 4.293 4.602 -0.309 RESID 15 (F): H 8.104 8.104 7.525 0.579 RESID 16 (I): HA 3.746 3.746 4.016 -0.270 RESID 16 (I): H 7.629 7.629 8.550 -0.921 RESID 17 (K): HA 3.525 3.525 4.142 -0.617 RESID 17 (K): H 9.001 9.001 8.099 0.902 RESID 18 (K): HA 3.790 3.790 3.996 -0.206 RESID 18 (K): H 7.257 7.257 7.566 -0.309 RESID 19 (F): HA 5.041 5.041 4.686 0.355 RESID 19 (F): H 7.157 7.157 7.577 -0.420 RESID 20 (Y): HA 3.755 3.755 4.231 -0.475 RESID 20 (Y): H 7.394 7.394 7.698 -0.304 RESID 21 (K): HA 3.740 3.740 3.902 -0.162 RESID 21 (K): H 8.432 8.432 8.195 0.237 RESID 22 (Q): HA 3.327 3.327 3.853 -0.526 RESID 22 (Q): H 7.914 7.914 7.381 0.533 RESID 23 (I): HA 3.160 3.160 3.635 -0.475 RESID 23 (I): H 8.338 8.338 8.472 -0.134 RESID 24 (M): HA 4.151 4.151 3.916 0.235 RESID 24 (M): H 8.046 8.046 7.230 0.816 RESID 25 (Q): HA 3.848 3.848 3.871 -0.023 RESID 25 (Q): H 7.424 7.424 7.986 -0.562 RESID 26 (F): HA 3.645 3.645 3.737 -0.092 RESID 26 (F): H 7.785 7.785 7.234 0.551 RESID 27 (I): HA 3.764 3.764 3.687 0.077 RESID 27 (I): H 8.672 8.672 7.385 1.287 RESID 28 (G): H 8.049 8.049 8.072 -0.023 RESID 29 (Q): HA 4.450 4.450 3.995 0.455 RESID 29 (Q): H 7.635 7.635 7.541 0.094 RESID 30 (G): H 8.013 8.013 7.920 0.093 RESID 31 (W): HA 4.742 4.742 4.740 0.002 RESID 31 (W): H 8.397 8.397 8.127 0.270 RESID 32 (T): HA 4.519 4.519 4.262 0.257 RESID 32 (T): H 8.505 8.505 8.185 0.320 RESID 33 (I): HA 3.877 3.877 3.943 -0.066 RESID 33 (I): H 8.916 8.916 8.438 0.478 RESID 34 (D): HA 4.413 4.413 4.497 -0.084 RESID 34 (D): H 8.232 8.232 7.908 0.324 RESID 35 (Q): HA 3.821 3.821 3.849 -0.028 RESID 35 (Q): H 7.726 7.726 7.515 0.211 RESID 36 (I): HA 3.794 3.794 3.877 -0.083 RESID 36 (I): H 8.490 8.490 7.559 0.931 RESID 37 (E): HA 4.033 4.033 4.159 -0.126 RESID 37 (E): H 9.179 9.179 7.944 1.235 RESID 38 (K): HA 3.972 3.972 4.212 -0.240 RESID 38 (K): H 8.045 8.045 8.058 -0.013 RESID 39 (W): HA 3.913 3.913 4.312 -0.399 RESID 39 (W): H 7.763 7.763 7.764 -0.001 RESID 40 (L): HA 3.669 3.669 4.017 -0.348 RESID 40 (L): H 9.110 9.110 8.458 0.652 RESID 41 (K): HA 4.233 4.233 4.100 0.133 RESID 41 (K): H 7.977 7.977 7.780 0.197 RESID 42 (R): HA 4.331 4.331 4.158 0.173 RESID 42 (R): H 7.229 7.229 8.665 -1.436 N HA C CA CB H RESID 4 (I): ----- -0.578 ----- ----- ----- -0.052 RESID 5 (A): ----- -0.164 ----- ----- ----- -0.261 RESID 6 (K): ----- -0.025 ----- ----- ----- -0.634 RESID 7 (L): ----- 0.006 ----- ----- ----- 0.582 RESID 8 (V): ----- -0.483 ----- ----- ----- 0.379 RESID 9 (A): ----- 0.168 ----- ----- ----- 0.196 RESID 10 (K): ----- -0.069 ----- ----- ----- -0.118 RESID 11 (F): ----- 0.714 ----- ----- ----- 0.637 RESID 12 (G): ----- ----- ----- ----- ----- 1.337 RESID 13 (W): ----- 0.294 ----- ----- ----- 1.473 RESID 15 (F): ----- -0.309 ----- ----- ----- 0.579 RESID 16 (I): ----- -0.270 ----- ----- ----- -0.921 RESID 17 (K): ----- -0.617 ----- ----- ----- 0.902 RESID 18 (K): ----- -0.206 ----- ----- ----- -0.309 RESID 19 (F): ----- 0.355 ----- ----- ----- -0.420 RESID 20 (Y): ----- -0.475 ----- ----- ----- -0.304 RESID 21 (K): ----- -0.162 ----- ----- ----- 0.237 RESID 22 (Q): ----- -0.526 ----- ----- ----- 0.533 RESID 23 (I): ----- -0.475 ----- ----- ----- -0.134 RESID 24 (M): ----- 0.235 ----- ----- ----- 0.816 RESID 25 (Q): ----- -0.023 ----- ----- ----- -0.562 RESID 26 (F): ----- -0.092 ----- ----- ----- 0.551 RESID 27 (I): ----- 0.077 ----- ----- ----- 1.287 RESID 28 (G): ----- ----- ----- ----- ----- -0.023 RESID 29 (Q): ----- 0.455 ----- ----- ----- 0.094 RESID 30 (G): ----- ----- ----- ----- ----- 0.093 RESID 31 (W): ----- 0.002 ----- ----- ----- 0.270 RESID 32 (T): ----- 0.257 ----- ----- ----- 0.320 RESID 33 (I): ----- -0.066 ----- ----- ----- 0.478 RESID 34 (D): ----- -0.084 ----- ----- ----- 0.324 RESID 35 (Q): ----- -0.028 ----- ----- ----- 0.211 RESID 36 (I): ----- -0.083 ----- ----- ----- 0.931 RESID 37 (E): ----- -0.126 ----- ----- ----- 1.235 RESID 38 (K): ----- -0.240 ----- ----- ----- -0.013 RESID 39 (W): ----- -0.399 ----- ----- ----- -0.001 RESID 40 (L): ----- -0.348 ----- ----- ----- 0.652 RESID 41 (K): ----- 0.133 ----- ----- ----- 0.197 RESID 42 (R): ----- 0.173 ----- ----- ----- -1.436 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 41 Average Difference: 0.020 +/- 0.394 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: 0.651 ppm Count: 39 Average Difference: -0.230 +/- 0.617 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.849 -0.712 RESID 3 (A): H 8.198 8.198 8.117 0.081 RESID 4 (I): HA 3.814 3.814 4.417 -0.603 RESID 4 (I): H 7.957 7.957 8.075 -0.118 RESID 5 (A): HA 4.051 4.051 4.130 -0.079 RESID 5 (A): H 7.984 7.984 8.477 -0.493 RESID 6 (K): HA 4.110 4.110 4.018 0.092 RESID 6 (K): H 7.775 7.775 8.368 -0.593 RESID 7 (L): HA 4.310 4.310 4.094 0.216 RESID 7 (L): H 8.150 8.150 7.645 0.505 RESID 8 (V): HA 3.375 3.375 3.774 -0.399 RESID 8 (V): H 9.011 9.011 8.181 0.830 RESID 9 (A): HA 4.126 4.126 3.952 0.174 RESID 9 (A): H 7.843 7.843 7.981 -0.138 RESID 10 (K): HA 4.133 4.133 4.133 -0.000 RESID 10 (K): H 7.176 7.176 7.250 -0.074 RESID 11 (F): HA 4.563 4.563 3.823 0.740 RESID 11 (F): H 8.434 8.434 7.944 0.490 RESID 12 (G): H 8.662 8.662 7.374 1.288 RESID 13 (W): HA 4.892 4.892 4.655 0.237 RESID 13 (W): H 9.269 9.269 7.806 1.463 RESID 15 (F): HA 4.293 4.293 4.589 -0.296 RESID 15 (F): H 8.104 8.104 7.542 0.562 RESID 16 (I): HA 3.746 3.746 3.708 0.038 RESID 16 (I): H 7.629 7.629 8.430 -0.801 RESID 17 (K): HA 3.525 3.525 4.545 -1.020 RESID 17 (K): H 9.001 9.001 7.844 1.157 RESID 18 (K): HA 3.790 3.790 4.228 -0.438 RESID 18 (K): H 7.257 7.257 7.563 -0.306 RESID 19 (F): HA 5.041 5.041 4.807 0.234 RESID 19 (F): H 7.157 7.157 7.424 -0.267 RESID 20 (Y): HA 3.755 3.755 4.151 -0.396 RESID 20 (Y): H 7.394 7.394 7.927 -0.533 RESID 21 (K): HA 3.740 3.740 3.989 -0.249 RESID 21 (K): H 8.432 8.432 8.541 -0.109 RESID 22 (Q): HA 3.327 3.327 3.854 -0.527 RESID 22 (Q): H 7.914 7.914 7.454 0.460 RESID 23 (I): HA 3.160 3.160 3.732 -0.572 RESID 23 (I): H 8.338 8.338 8.710 -0.372 RESID 24 (M): HA 4.151 4.151 4.135 0.016 RESID 24 (M): H 8.046 8.046 7.762 0.284 RESID 25 (Q): HA 3.848 3.848 3.983 -0.135 RESID 25 (Q): H 7.424 7.424 7.317 0.107 RESID 26 (F): HA 3.645 3.645 3.872 -0.227 RESID 26 (F): H 7.785 7.785 7.902 -0.117 RESID 27 (I): HA 3.764 3.764 3.934 -0.170 RESID 27 (I): H 8.672 8.672 8.179 0.493 RESID 28 (G): H 8.049 8.049 7.829 0.220 RESID 29 (Q): HA 4.450 4.450 4.155 0.295 RESID 29 (Q): H 7.635 7.635 7.500 0.135 RESID 30 (G): H 8.013 8.013 7.723 0.290 RESID 31 (W): HA 4.742 4.742 4.797 -0.055 RESID 31 (W): H 8.397 8.397 8.072 0.325 RESID 32 (T): HA 4.519 4.519 4.214 0.305 RESID 32 (T): H 8.505 8.505 8.209 0.296 RESID 33 (I): HA 3.877 3.877 3.863 0.014 RESID 33 (I): H 8.916 8.916 8.517 0.399 RESID 34 (D): HA 4.413 4.413 4.409 0.004 RESID 34 (D): H 8.232 8.232 8.404 -0.172 RESID 35 (Q): HA 3.821 3.821 3.886 -0.065 RESID 35 (Q): H 7.726 7.726 7.590 0.136 RESID 36 (I): HA 3.794 3.794 3.831 -0.037 RESID 36 (I): H 8.490 8.490 7.552 0.938 RESID 37 (E): HA 4.033 4.033 4.099 -0.066 RESID 37 (E): H 9.179 9.179 7.954 1.225 RESID 38 (K): HA 3.972 3.972 4.307 -0.335 RESID 38 (K): H 8.045 8.045 7.991 0.054 RESID 39 (W): HA 3.913 3.913 4.395 -0.482 RESID 39 (W): H 7.763 7.763 7.850 -0.087 RESID 40 (L): HA 3.669 3.669 3.737 -0.068 RESID 40 (L): H 9.110 9.110 8.850 0.260 RESID 41 (K): HA 4.233 4.233 4.375 -0.142 RESID 41 (K): H 7.977 7.977 7.925 0.052 RESID 42 (R): HA 4.331 4.331 4.420 -0.089 RESID 42 (R): H 7.229 7.229 7.695 -0.466 N HA C CA CB H RESID 4 (I): ----- -0.603 ----- ----- ----- -0.118 RESID 5 (A): ----- -0.079 ----- ----- ----- -0.493 RESID 6 (K): ----- 0.092 ----- ----- ----- -0.593 RESID 7 (L): ----- 0.216 ----- ----- ----- 0.505 RESID 8 (V): ----- -0.399 ----- ----- ----- 0.830 RESID 9 (A): ----- 0.174 ----- ----- ----- -0.138 RESID 10 (K): ----- -0.000 ----- ----- ----- -0.074 RESID 11 (F): ----- 0.740 ----- ----- ----- 0.490 RESID 12 (G): ----- ----- ----- ----- ----- 1.288 RESID 13 (W): ----- 0.237 ----- ----- ----- 1.463 RESID 15 (F): ----- -0.296 ----- ----- ----- 0.562 RESID 16 (I): ----- 0.038 ----- ----- ----- -0.801 RESID 17 (K): ----- -1.020 ----- ----- ----- 1.157 RESID 18 (K): ----- -0.438 ----- ----- ----- -0.306 RESID 19 (F): ----- 0.234 ----- ----- ----- -0.267 RESID 20 (Y): ----- -0.396 ----- ----- ----- -0.533 RESID 21 (K): ----- -0.249 ----- ----- ----- -0.109 RESID 22 (Q): ----- -0.527 ----- ----- ----- 0.460 RESID 23 (I): ----- -0.572 ----- ----- ----- -0.372 RESID 24 (M): ----- 0.016 ----- ----- ----- 0.284 RESID 25 (Q): ----- -0.135 ----- ----- ----- 0.107 RESID 26 (F): ----- -0.227 ----- ----- ----- -0.117 RESID 27 (I): ----- -0.170 ----- ----- ----- 0.493 RESID 28 (G): ----- ----- ----- ----- ----- 0.220 RESID 29 (Q): ----- 0.295 ----- ----- ----- 0.135 RESID 30 (G): ----- ----- ----- ----- ----- 0.290 RESID 31 (W): ----- -0.055 ----- ----- ----- 0.325 RESID 32 (T): ----- 0.305 ----- ----- ----- 0.296 RESID 33 (I): ----- 0.014 ----- ----- ----- 0.399 RESID 34 (D): ----- 0.004 ----- ----- ----- -0.172 RESID 35 (Q): ----- -0.065 ----- ----- ----- 0.136 RESID 36 (I): ----- -0.037 ----- ----- ----- 0.938 RESID 37 (E): ----- -0.066 ----- ----- ----- 1.225 RESID 38 (K): ----- -0.335 ----- ----- ----- 0.054 RESID 39 (W): ----- -0.482 ----- ----- ----- -0.087 RESID 40 (L): ----- -0.068 ----- ----- ----- 0.260 RESID 41 (K): ----- -0.142 ----- ----- ----- 0.052 RESID 42 (R): ----- -0.089 ----- ----- ----- -0.466 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 41 Average Difference: 0.051 +/- 0.407 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: 0.562 ppm Count: 39 Average Difference: -0.190 +/- 0.536 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.148 -0.011 RESID 3 (A): H 8.198 8.198 8.065 0.133 RESID 4 (I): HA 3.814 3.814 4.142 -0.328 RESID 4 (I): H 7.957 7.957 8.133 -0.176 RESID 5 (A): HA 4.051 4.051 4.205 -0.153 RESID 5 (A): H 7.984 7.984 8.531 -0.547 RESID 6 (K): HA 4.110 4.110 4.063 0.047 RESID 6 (K): H 7.775 7.775 8.489 -0.714 RESID 7 (L): HA 4.310 4.310 4.120 0.190 RESID 7 (L): H 8.150 8.150 7.442 0.708 RESID 8 (V): HA 3.375 3.375 3.793 -0.418 RESID 8 (V): H 9.011 9.011 8.570 0.441 RESID 9 (A): HA 4.126 4.126 3.960 0.166 RESID 9 (A): H 7.843 7.843 8.121 -0.278 RESID 10 (K): HA 4.133 4.133 4.223 -0.090 RESID 10 (K): H 7.176 7.176 7.322 -0.146 RESID 11 (F): HA 4.563 4.563 3.937 0.626 RESID 11 (F): H 8.434 8.434 7.922 0.512 RESID 12 (G): H 8.662 8.662 7.496 1.166 RESID 13 (W): HA 4.892 4.892 4.669 0.223 RESID 13 (W): H 9.269 9.269 7.975 1.294 RESID 15 (F): HA 4.293 4.293 4.627 -0.334 RESID 15 (F): H 8.104 8.104 7.578 0.526 RESID 16 (I): HA 3.746 3.746 4.065 -0.319 RESID 16 (I): H 7.629 7.629 8.518 -0.889 RESID 17 (K): HA 3.525 3.525 4.178 -0.653 RESID 17 (K): H 9.001 9.001 8.252 0.749 RESID 18 (K): HA 3.790 3.790 4.066 -0.276 RESID 18 (K): H 7.257 7.257 8.215 -0.958 RESID 19 (F): HA 5.041 5.041 4.686 0.355 RESID 19 (F): H 7.157 7.157 7.496 -0.339 RESID 20 (Y): HA 3.755 3.755 4.147 -0.392 RESID 20 (Y): H 7.394 7.394 7.637 -0.243 RESID 21 (K): HA 3.740 3.740 3.948 -0.208 RESID 21 (K): H 8.432 8.432 8.446 -0.014 RESID 22 (Q): HA 3.327 3.327 3.950 -0.623 RESID 22 (Q): H 7.914 7.914 7.431 0.483 RESID 23 (I): HA 3.160 3.160 3.609 -0.449 RESID 23 (I): H 8.338 8.338 8.529 -0.191 RESID 24 (M): HA 4.151 4.151 3.744 0.407 RESID 24 (M): H 8.046 8.046 7.258 0.788 RESID 25 (Q): HA 3.848 3.848 3.860 -0.012 RESID 25 (Q): H 7.424 7.424 7.933 -0.509 RESID 26 (F): HA 3.645 3.645 3.732 -0.087 RESID 26 (F): H 7.785 7.785 7.568 0.217 RESID 27 (I): HA 3.764 3.764 3.849 -0.085 RESID 27 (I): H 8.672 8.672 7.570 1.102 RESID 28 (G): H 8.049 8.049 7.697 0.352 RESID 29 (Q): HA 4.450 4.450 4.310 0.140 RESID 29 (Q): H 7.635 7.635 7.482 0.153 RESID 30 (G): H 8.013 8.013 7.717 0.296 RESID 31 (W): HA 4.742 4.742 4.679 0.063 RESID 31 (W): H 8.397 8.397 8.038 0.359 RESID 32 (T): HA 4.519 4.519 4.294 0.225 RESID 32 (T): H 8.505 8.505 8.222 0.283 RESID 33 (I): HA 3.877 3.877 3.838 0.039 RESID 33 (I): H 8.916 8.916 8.461 0.455 RESID 34 (D): HA 4.413 4.413 4.572 -0.159 RESID 34 (D): H 8.232 8.232 8.502 -0.270 RESID 35 (Q): HA 3.821 3.821 3.907 -0.086 RESID 35 (Q): H 7.726 7.726 7.463 0.263 RESID 36 (I): HA 3.794 3.794 3.937 -0.143 RESID 36 (I): H 8.490 8.490 7.626 0.864 RESID 37 (E): HA 4.033 4.033 4.223 -0.190 RESID 37 (E): H 9.179 9.179 7.976 1.203 RESID 38 (K): HA 3.972 3.972 4.293 -0.321 RESID 38 (K): H 8.045 8.045 8.024 0.021 RESID 39 (W): HA 3.913 3.913 4.324 -0.411 RESID 39 (W): H 7.763 7.763 8.038 -0.275 RESID 40 (L): HA 3.669 3.669 4.070 -0.401 RESID 40 (L): H 9.110 9.110 8.625 0.485 RESID 41 (K): HA 4.233 4.233 4.028 0.205 RESID 41 (K): H 7.977 7.977 8.233 -0.256 RESID 42 (R): HA 4.331 4.331 4.130 0.201 RESID 42 (R): H 7.229 7.229 7.472 -0.243 N HA C CA CB H RESID 4 (I): ----- -0.328 ----- ----- ----- -0.176 RESID 5 (A): ----- -0.153 ----- ----- ----- -0.547 RESID 6 (K): ----- 0.047 ----- ----- ----- -0.714 RESID 7 (L): ----- 0.190 ----- ----- ----- 0.708 RESID 8 (V): ----- -0.418 ----- ----- ----- 0.441 RESID 9 (A): ----- 0.166 ----- ----- ----- -0.278 RESID 10 (K): ----- -0.090 ----- ----- ----- -0.146 RESID 11 (F): ----- 0.626 ----- ----- ----- 0.512 RESID 12 (G): ----- ----- ----- ----- ----- 1.166 RESID 13 (W): ----- 0.223 ----- ----- ----- 1.294 RESID 15 (F): ----- -0.334 ----- ----- ----- 0.526 RESID 16 (I): ----- -0.319 ----- ----- ----- -0.889 RESID 17 (K): ----- -0.653 ----- ----- ----- 0.749 RESID 18 (K): ----- -0.276 ----- ----- ----- -0.958 RESID 19 (F): ----- 0.355 ----- ----- ----- -0.339 RESID 20 (Y): ----- -0.392 ----- ----- ----- -0.243 RESID 21 (K): ----- -0.208 ----- ----- ----- -0.014 RESID 22 (Q): ----- -0.623 ----- ----- ----- 0.483 RESID 23 (I): ----- -0.449 ----- ----- ----- -0.191 RESID 24 (M): ----- 0.407 ----- ----- ----- 0.788 RESID 25 (Q): ----- -0.012 ----- ----- ----- -0.509 RESID 26 (F): ----- -0.087 ----- ----- ----- 0.217 RESID 27 (I): ----- -0.085 ----- ----- ----- 1.102 RESID 28 (G): ----- ----- ----- ----- ----- 0.352 RESID 29 (Q): ----- 0.140 ----- ----- ----- 0.153 RESID 30 (G): ----- ----- ----- ----- ----- 0.296 RESID 31 (W): ----- 0.063 ----- ----- ----- 0.359 RESID 32 (T): ----- 0.225 ----- ----- ----- 0.283 RESID 33 (I): ----- 0.039 ----- ----- ----- 0.455 RESID 34 (D): ----- -0.159 ----- ----- ----- -0.270 RESID 35 (Q): ----- -0.086 ----- ----- ----- 0.263 RESID 36 (I): ----- -0.143 ----- ----- ----- 0.864 RESID 37 (E): ----- -0.190 ----- ----- ----- 1.203 RESID 38 (K): ----- -0.321 ----- ----- ----- 0.021 RESID 39 (W): ----- -0.411 ----- ----- ----- -0.275 RESID 40 (L): ----- -0.401 ----- ----- ----- 0.485 RESID 41 (K): ----- 0.205 ----- ----- ----- -0.256 RESID 42 (R): ----- 0.201 ----- ----- ----- -0.243 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 41 Average Difference: 0.014 +/- 0.362 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: 0.588 ppm Count: 39 Average Difference: -0.174 +/- 0.569 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.594 -0.457 RESID 3 (A): H 8.198 8.198 8.190 0.008 RESID 4 (I): HA 3.814 3.814 3.923 -0.109 RESID 4 (I): H 7.957 7.957 8.268 -0.311 RESID 5 (A): HA 4.051 4.051 4.177 -0.126 RESID 5 (A): H 7.984 7.984 8.655 -0.670 RESID 6 (K): HA 4.110 4.110 4.119 -0.009 RESID 6 (K): H 7.775 7.775 7.876 -0.101 RESID 7 (L): HA 4.310 4.310 4.443 -0.133 RESID 7 (L): H 8.150 8.150 7.608 0.542 RESID 8 (V): HA 3.375 3.375 3.813 -0.438 RESID 8 (V): H 9.011 9.011 8.688 0.323 RESID 9 (A): HA 4.126 4.126 3.964 0.162 RESID 9 (A): H 7.843 7.843 7.631 0.212 RESID 10 (K): HA 4.133 4.133 4.210 -0.077 RESID 10 (K): H 7.176 7.176 7.205 -0.029 RESID 11 (F): HA 4.563 4.563 3.866 0.697 RESID 11 (F): H 8.434 8.434 7.568 0.866 RESID 12 (G): H 8.662 8.662 7.497 1.165 RESID 13 (W): HA 4.892 4.892 4.682 0.210 RESID 13 (W): H 9.269 9.269 7.989 1.280 RESID 15 (F): HA 4.293 4.293 4.605 -0.312 RESID 15 (F): H 8.104 8.104 7.756 0.348 RESID 16 (I): HA 3.746 3.746 4.002 -0.256 RESID 16 (I): H 7.629 7.629 8.632 -1.003 RESID 17 (K): HA 3.525 3.525 4.244 -0.719 RESID 17 (K): H 9.001 9.001 8.093 0.908 RESID 18 (K): HA 3.790 3.790 3.982 -0.192 RESID 18 (K): H 7.257 7.257 7.510 -0.253 RESID 19 (F): HA 5.041 5.041 4.741 0.300 RESID 19 (F): H 7.157 7.157 7.625 -0.468 RESID 20 (Y): HA 3.755 3.755 4.131 -0.376 RESID 20 (Y): H 7.394 7.394 7.538 -0.144 RESID 21 (K): HA 3.740 3.740 3.911 -0.171 RESID 21 (K): H 8.432 8.432 8.598 -0.166 RESID 22 (Q): HA 3.327 3.327 3.644 -0.317 RESID 22 (Q): H 7.914 7.914 7.324 0.590 RESID 23 (I): HA 3.160 3.160 3.617 -0.457 RESID 23 (I): H 8.338 8.338 8.266 0.072 RESID 24 (M): HA 4.151 4.151 3.866 0.285 RESID 24 (M): H 8.046 8.046 7.308 0.738 RESID 25 (Q): HA 3.848 3.848 3.900 -0.052 RESID 25 (Q): H 7.424 7.424 7.734 -0.310 RESID 26 (F): HA 3.645 3.645 3.699 -0.054 RESID 26 (F): H 7.785 7.785 7.444 0.341 RESID 27 (I): HA 3.764 3.764 3.892 -0.128 RESID 27 (I): H 8.672 8.672 7.850 0.822 RESID 28 (G): H 8.049 8.049 7.773 0.276 RESID 29 (Q): HA 4.450 4.450 4.216 0.234 RESID 29 (Q): H 7.635 7.635 7.316 0.319 RESID 30 (G): H 8.013 8.013 7.572 0.441 RESID 31 (W): HA 4.742 4.742 4.705 0.037 RESID 31 (W): H 8.397 8.397 8.135 0.262 RESID 32 (T): HA 4.519 4.519 4.266 0.253 RESID 32 (T): H 8.505 8.505 8.197 0.308 RESID 33 (I): HA 3.877 3.877 3.915 -0.038 RESID 33 (I): H 8.916 8.916 8.503 0.413 RESID 34 (D): HA 4.413 4.413 4.544 -0.131 RESID 34 (D): H 8.232 8.232 7.772 0.460 RESID 35 (Q): HA 3.821 3.821 3.870 -0.049 RESID 35 (Q): H 7.726 7.726 7.582 0.144 RESID 36 (I): HA 3.794 3.794 3.992 -0.198 RESID 36 (I): H 8.490 8.490 7.587 0.903 RESID 37 (E): HA 4.033 4.033 4.308 -0.275 RESID 37 (E): H 9.179 9.179 8.020 1.159 RESID 38 (K): HA 3.972 3.972 4.305 -0.333 RESID 38 (K): H 8.045 8.045 8.199 -0.154 RESID 39 (W): HA 3.913 3.913 4.407 -0.494 RESID 39 (W): H 7.763 7.763 7.358 0.405 RESID 40 (L): HA 3.669 3.669 3.539 0.130 RESID 40 (L): H 9.110 9.110 8.948 0.162 RESID 41 (K): HA 4.233 4.233 4.104 0.129 RESID 41 (K): H 7.977 7.977 7.710 0.267 RESID 42 (R): HA 4.331 4.331 4.442 -0.111 RESID 42 (R): H 7.229 7.229 7.578 -0.349 N HA C CA CB H RESID 4 (I): ----- -0.109 ----- ----- ----- -0.311 RESID 5 (A): ----- -0.126 ----- ----- ----- -0.670 RESID 6 (K): ----- -0.009 ----- ----- ----- -0.101 RESID 7 (L): ----- -0.133 ----- ----- ----- 0.542 RESID 8 (V): ----- -0.438 ----- ----- ----- 0.323 RESID 9 (A): ----- 0.162 ----- ----- ----- 0.212 RESID 10 (K): ----- -0.077 ----- ----- ----- -0.029 RESID 11 (F): ----- 0.697 ----- ----- ----- 0.866 RESID 12 (G): ----- ----- ----- ----- ----- 1.165 RESID 13 (W): ----- 0.210 ----- ----- ----- 1.280 RESID 15 (F): ----- -0.312 ----- ----- ----- 0.348 RESID 16 (I): ----- -0.256 ----- ----- ----- -1.003 RESID 17 (K): ----- -0.719 ----- ----- ----- 0.908 RESID 18 (K): ----- -0.192 ----- ----- ----- -0.253 RESID 19 (F): ----- 0.300 ----- ----- ----- -0.468 RESID 20 (Y): ----- -0.376 ----- ----- ----- -0.144 RESID 21 (K): ----- -0.171 ----- ----- ----- -0.166 RESID 22 (Q): ----- -0.317 ----- ----- ----- 0.590 RESID 23 (I): ----- -0.457 ----- ----- ----- 0.072 RESID 24 (M): ----- 0.285 ----- ----- ----- 0.738 RESID 25 (Q): ----- -0.052 ----- ----- ----- -0.310 RESID 26 (F): ----- -0.054 ----- ----- ----- 0.341 RESID 27 (I): ----- -0.128 ----- ----- ----- 0.822 RESID 28 (G): ----- ----- ----- ----- ----- 0.276 RESID 29 (Q): ----- 0.234 ----- ----- ----- 0.319 RESID 30 (G): ----- ----- ----- ----- ----- 0.441 RESID 31 (W): ----- 0.037 ----- ----- ----- 0.262 RESID 32 (T): ----- 0.253 ----- ----- ----- 0.308 RESID 33 (I): ----- -0.038 ----- ----- ----- 0.413 RESID 34 (D): ----- -0.131 ----- ----- ----- 0.460 RESID 35 (Q): ----- -0.049 ----- ----- ----- 0.144 RESID 36 (I): ----- -0.198 ----- ----- ----- 0.903 RESID 37 (E): ----- -0.275 ----- ----- ----- 1.159 RESID 38 (K): ----- -0.333 ----- ----- ----- -0.154 RESID 39 (W): ----- -0.494 ----- ----- ----- 0.405 RESID 40 (L): ----- 0.130 ----- ----- ----- 0.162 RESID 41 (K): ----- 0.129 ----- ----- ----- 0.267 RESID 42 (R): ----- -0.111 ----- ----- ----- -0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 41 Average Difference: 0.025 +/- 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: 0.562 ppm Count: 39 Average Difference: -0.251 +/- 0.510 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.276 -0.139 RESID 3 (A): H 8.198 8.198 8.453 -0.255 RESID 4 (I): HA 3.814 3.814 3.934 -0.120 RESID 4 (I): H 7.957 7.957 8.119 -0.162 RESID 5 (A): HA 4.051 4.051 4.097 -0.046 RESID 5 (A): H 7.984 7.984 8.211 -0.227 RESID 6 (K): HA 4.110 4.110 4.039 0.071 RESID 6 (K): H 7.775 7.775 7.564 0.211 RESID 7 (L): HA 4.310 4.310 4.188 0.122 RESID 7 (L): H 8.150 8.150 7.590 0.560 RESID 8 (V): HA 3.375 3.375 3.834 -0.459 RESID 8 (V): H 9.011 9.011 8.680 0.331 RESID 9 (A): HA 4.126 4.126 3.982 0.144 RESID 9 (A): H 7.843 7.843 7.836 0.007 RESID 10 (K): HA 4.133 4.133 4.246 -0.113 RESID 10 (K): H 7.176 7.176 7.385 -0.209 RESID 11 (F): HA 4.563 4.563 4.070 0.493 RESID 11 (F): H 8.434 8.434 7.898 0.536 RESID 12 (G): H 8.662 8.662 7.197 1.465 RESID 13 (W): HA 4.892 4.892 4.614 0.278 RESID 13 (W): H 9.269 9.269 7.806 1.463 RESID 15 (F): HA 4.293 4.293 4.632 -0.339 RESID 15 (F): H 8.104 8.104 7.590 0.514 RESID 16 (I): HA 3.746 3.746 3.998 -0.252 RESID 16 (I): H 7.629 7.629 8.561 -0.932 RESID 17 (K): HA 3.525 3.525 4.163 -0.638 RESID 17 (K): H 9.001 9.001 8.050 0.951 RESID 18 (K): HA 3.790 3.790 3.851 -0.061 RESID 18 (K): H 7.257 7.257 7.433 -0.176 RESID 19 (F): HA 5.041 5.041 4.663 0.378 RESID 19 (F): H 7.157 7.157 7.376 -0.219 RESID 20 (Y): HA 3.755 3.755 4.227 -0.472 RESID 20 (Y): H 7.394 7.394 7.487 -0.093 RESID 21 (K): HA 3.740 3.740 4.060 -0.320 RESID 21 (K): H 8.432 8.432 8.389 0.043 RESID 22 (Q): HA 3.327 3.327 3.829 -0.502 RESID 22 (Q): H 7.914 7.914 7.499 0.415 RESID 23 (I): HA 3.160 3.160 3.650 -0.490 RESID 23 (I): H 8.338 8.338 8.075 0.263 RESID 24 (M): HA 4.151 4.151 3.764 0.387 RESID 24 (M): H 8.046 8.046 6.882 1.164 RESID 25 (Q): HA 3.848 3.848 3.902 -0.054 RESID 25 (Q): H 7.424 7.424 7.473 -0.049 RESID 26 (F): HA 3.645 3.645 3.629 0.016 RESID 26 (F): H 7.785 7.785 8.006 -0.221 RESID 27 (I): HA 3.764 3.764 3.758 0.006 RESID 27 (I): H 8.672 8.672 7.455 1.217 RESID 28 (G): H 8.049 8.049 7.591 0.458 RESID 29 (Q): HA 4.450 4.450 4.203 0.247 RESID 29 (Q): H 7.635 7.635 7.283 0.352 RESID 30 (G): H 8.013 8.013 7.688 0.325 RESID 31 (W): HA 4.742 4.742 4.710 0.032 RESID 31 (W): H 8.397 8.397 8.080 0.317 RESID 32 (T): HA 4.519 4.519 4.468 0.051 RESID 32 (T): H 8.505 8.505 8.711 -0.206 RESID 33 (I): HA 3.877 3.877 3.856 0.021 RESID 33 (I): H 8.916 8.916 8.496 0.420 RESID 34 (D): HA 4.413 4.413 4.399 0.014 RESID 34 (D): H 8.232 8.232 7.843 0.389 RESID 35 (Q): HA 3.821 3.821 3.802 0.019 RESID 35 (Q): H 7.726 7.726 7.418 0.308 RESID 36 (I): HA 3.794 3.794 3.883 -0.089 RESID 36 (I): H 8.490 8.490 7.687 0.803 RESID 37 (E): HA 4.033 4.033 4.181 -0.148 RESID 37 (E): H 9.179 9.179 8.121 1.058 RESID 38 (K): HA 3.972 3.972 4.249 -0.277 RESID 38 (K): H 8.045 8.045 8.096 -0.051 RESID 39 (W): HA 3.913 3.913 4.278 -0.365 RESID 39 (W): H 7.763 7.763 7.970 -0.207 RESID 40 (L): HA 3.669 3.669 4.113 -0.444 RESID 40 (L): H 9.110 9.110 8.498 0.612 RESID 41 (K): HA 4.233 4.233 4.079 0.154 RESID 41 (K): H 7.977 7.977 8.146 -0.169 RESID 42 (R): HA 4.331 4.331 4.130 0.201 RESID 42 (R): H 7.229 7.229 7.485 -0.256 N HA C CA CB H RESID 4 (I): ----- -0.120 ----- ----- ----- -0.162 RESID 5 (A): ----- -0.046 ----- ----- ----- -0.227 RESID 6 (K): ----- 0.071 ----- ----- ----- 0.211 RESID 7 (L): ----- 0.122 ----- ----- ----- 0.560 RESID 8 (V): ----- -0.459 ----- ----- ----- 0.331 RESID 9 (A): ----- 0.144 ----- ----- ----- 0.007 RESID 10 (K): ----- -0.113 ----- ----- ----- -0.209 RESID 11 (F): ----- 0.493 ----- ----- ----- 0.536 RESID 12 (G): ----- ----- ----- ----- ----- 1.465 RESID 13 (W): ----- 0.278 ----- ----- ----- 1.463 RESID 15 (F): ----- -0.339 ----- ----- ----- 0.514 RESID 16 (I): ----- -0.252 ----- ----- ----- -0.932 RESID 17 (K): ----- -0.638 ----- ----- ----- 0.951 RESID 18 (K): ----- -0.061 ----- ----- ----- -0.176 RESID 19 (F): ----- 0.378 ----- ----- ----- -0.219 RESID 20 (Y): ----- -0.472 ----- ----- ----- -0.093 RESID 21 (K): ----- -0.320 ----- ----- ----- 0.043 RESID 22 (Q): ----- -0.502 ----- ----- ----- 0.415 RESID 23 (I): ----- -0.490 ----- ----- ----- 0.263 RESID 24 (M): ----- 0.387 ----- ----- ----- 1.164 RESID 25 (Q): ----- -0.054 ----- ----- ----- -0.049 RESID 26 (F): ----- 0.016 ----- ----- ----- -0.221 RESID 27 (I): ----- 0.006 ----- ----- ----- 1.217 RESID 28 (G): ----- ----- ----- ----- ----- 0.458 RESID 29 (Q): ----- 0.247 ----- ----- ----- 0.352 RESID 30 (G): ----- ----- ----- ----- ----- 0.325 RESID 31 (W): ----- 0.032 ----- ----- ----- 0.317 RESID 32 (T): ----- 0.051 ----- ----- ----- -0.206 RESID 33 (I): ----- 0.021 ----- ----- ----- 0.420 RESID 34 (D): ----- 0.014 ----- ----- ----- 0.389 RESID 35 (Q): ----- 0.019 ----- ----- ----- 0.308 RESID 36 (I): ----- -0.089 ----- ----- ----- 0.803 RESID 37 (E): ----- -0.148 ----- ----- ----- 1.058 RESID 38 (K): ----- -0.277 ----- ----- ----- -0.051 RESID 39 (W): ----- -0.365 ----- ----- ----- -0.207 RESID 40 (L): ----- -0.444 ----- ----- ----- 0.612 RESID 41 (K): ----- 0.154 ----- ----- ----- -0.169 RESID 42 (R): ----- 0.201 ----- ----- ----- -0.256 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 41 Average Difference: 0.003 +/- 0.351 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: 0.594 ppm Count: 39 Average Difference: -0.276 +/- 0.533 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.819 -0.682 RESID 3 (A): H 8.198 8.198 8.043 0.155 RESID 4 (I): HA 3.814 3.814 4.010 -0.196 RESID 4 (I): H 7.957 7.957 8.420 -0.463 RESID 5 (A): HA 4.051 4.051 4.228 -0.177 RESID 5 (A): H 7.984 7.984 8.559 -0.575 RESID 6 (K): HA 4.110 4.110 4.103 0.007 RESID 6 (K): H 7.775 7.775 7.842 -0.067 RESID 7 (L): HA 4.310 4.310 4.424 -0.114 RESID 7 (L): H 8.150 8.150 7.371 0.779 RESID 8 (V): HA 3.375 3.375 3.831 -0.456 RESID 8 (V): H 9.011 9.011 8.637 0.374 RESID 9 (A): HA 4.126 4.126 3.979 0.147 RESID 9 (A): H 7.843 7.843 7.687 0.156 RESID 10 (K): HA 4.133 4.133 4.185 -0.052 RESID 10 (K): H 7.176 7.176 7.339 -0.163 RESID 11 (F): HA 4.563 4.563 3.995 0.568 RESID 11 (F): H 8.434 8.434 7.752 0.682 RESID 12 (G): H 8.662 8.662 7.293 1.369 RESID 13 (W): HA 4.892 4.892 4.621 0.271 RESID 13 (W): H 9.269 9.269 7.774 1.495 RESID 15 (F): HA 4.293 4.293 4.597 -0.304 RESID 15 (F): H 8.104 8.104 7.569 0.535 RESID 16 (I): HA 3.746 3.746 4.206 -0.460 RESID 16 (I): H 7.629 7.629 8.155 -0.526 RESID 17 (K): HA 3.525 3.525 4.170 -0.645 RESID 17 (K): H 9.001 9.001 8.348 0.653 RESID 18 (K): HA 3.790 3.790 4.008 -0.218 RESID 18 (K): H 7.257 7.257 8.436 -1.179 RESID 19 (F): HA 5.041 5.041 4.720 0.321 RESID 19 (F): H 7.157 7.157 7.556 -0.399 RESID 20 (Y): HA 3.755 3.755 4.198 -0.443 RESID 20 (Y): H 7.394 7.394 7.665 -0.271 RESID 21 (K): HA 3.740 3.740 3.901 -0.161 RESID 21 (K): H 8.432 8.432 8.254 0.178 RESID 22 (Q): HA 3.327 3.327 3.865 -0.538 RESID 22 (Q): H 7.914 7.914 7.325 0.589 RESID 23 (I): HA 3.160 3.160 3.596 -0.436 RESID 23 (I): H 8.338 8.338 8.435 -0.097 RESID 24 (M): HA 4.151 4.151 3.811 0.340 RESID 24 (M): H 8.046 8.046 7.389 0.657 RESID 25 (Q): HA 3.848 3.848 3.830 0.018 RESID 25 (Q): H 7.424 7.424 7.885 -0.461 RESID 26 (F): HA 3.645 3.645 3.767 -0.122 RESID 26 (F): H 7.785 7.785 7.565 0.220 RESID 27 (I): HA 3.764 3.764 3.778 -0.014 RESID 27 (I): H 8.672 8.672 7.440 1.232 RESID 28 (G): H 8.049 8.049 7.611 0.438 RESID 29 (Q): HA 4.450 4.450 4.250 0.200 RESID 29 (Q): H 7.635 7.635 7.498 0.137 RESID 30 (G): H 8.013 8.013 7.960 0.053 RESID 31 (W): HA 4.742 4.742 4.965 -0.223 RESID 31 (W): H 8.397 8.397 7.931 0.466 RESID 32 (T): HA 4.519 4.519 4.558 -0.039 RESID 32 (T): H 8.505 8.505 8.219 0.286 RESID 33 (I): HA 3.877 3.877 3.824 0.053 RESID 33 (I): H 8.916 8.916 8.593 0.323 RESID 34 (D): HA 4.413 4.413 4.525 -0.112 RESID 34 (D): H 8.232 8.232 7.775 0.457 RESID 35 (Q): HA 3.821 3.821 3.858 -0.037 RESID 35 (Q): H 7.726 7.726 7.582 0.144 RESID 36 (I): HA 3.794 3.794 4.043 -0.249 RESID 36 (I): H 8.490 8.490 7.740 0.750 RESID 37 (E): HA 4.033 4.033 4.327 -0.294 RESID 37 (E): H 9.179 9.179 7.884 1.295 RESID 38 (K): HA 3.972 3.972 4.396 -0.424 RESID 38 (K): H 8.045 8.045 8.045 -0.000 RESID 39 (W): HA 3.913 3.913 4.416 -0.503 RESID 39 (W): H 7.763 7.763 7.956 -0.193 RESID 40 (L): HA 3.669 3.669 4.341 -0.672 RESID 40 (L): H 9.110 9.110 8.589 0.521 RESID 41 (K): HA 4.233 4.233 4.484 -0.251 RESID 41 (K): H 7.977 7.977 7.551 0.426 RESID 42 (R): HA 4.331 4.331 4.469 -0.138 RESID 42 (R): H 7.229 7.229 8.080 -0.851 N HA C CA CB H RESID 4 (I): ----- -0.196 ----- ----- ----- -0.463 RESID 5 (A): ----- -0.177 ----- ----- ----- -0.575 RESID 6 (K): ----- 0.007 ----- ----- ----- -0.067 RESID 7 (L): ----- -0.114 ----- ----- ----- 0.779 RESID 8 (V): ----- -0.456 ----- ----- ----- 0.374 RESID 9 (A): ----- 0.147 ----- ----- ----- 0.156 RESID 10 (K): ----- -0.052 ----- ----- ----- -0.163 RESID 11 (F): ----- 0.568 ----- ----- ----- 0.682 RESID 12 (G): ----- ----- ----- ----- ----- 1.369 RESID 13 (W): ----- 0.271 ----- ----- ----- 1.495 RESID 15 (F): ----- -0.304 ----- ----- ----- 0.535 RESID 16 (I): ----- -0.460 ----- ----- ----- -0.526 RESID 17 (K): ----- -0.645 ----- ----- ----- 0.653 RESID 18 (K): ----- -0.218 ----- ----- ----- -1.179 RESID 19 (F): ----- 0.321 ----- ----- ----- -0.399 RESID 20 (Y): ----- -0.443 ----- ----- ----- -0.271 RESID 21 (K): ----- -0.161 ----- ----- ----- 0.178 RESID 22 (Q): ----- -0.538 ----- ----- ----- 0.589 RESID 23 (I): ----- -0.436 ----- ----- ----- -0.097 RESID 24 (M): ----- 0.340 ----- ----- ----- 0.657 RESID 25 (Q): ----- 0.018 ----- ----- ----- -0.461 RESID 26 (F): ----- -0.122 ----- ----- ----- 0.220 RESID 27 (I): ----- -0.014 ----- ----- ----- 1.232 RESID 28 (G): ----- ----- ----- ----- ----- 0.438 RESID 29 (Q): ----- 0.200 ----- ----- ----- 0.137 RESID 30 (G): ----- ----- ----- ----- ----- 0.053 RESID 31 (W): ----- -0.223 ----- ----- ----- 0.466 RESID 32 (T): ----- -0.039 ----- ----- ----- 0.286 RESID 33 (I): ----- 0.053 ----- ----- ----- 0.323 RESID 34 (D): ----- -0.112 ----- ----- ----- 0.457 RESID 35 (Q): ----- -0.037 ----- ----- ----- 0.144 RESID 36 (I): ----- -0.249 ----- ----- ----- 0.750 RESID 37 (E): ----- -0.294 ----- ----- ----- 1.295 RESID 38 (K): ----- -0.424 ----- ----- ----- -0.000 RESID 39 (W): ----- -0.503 ----- ----- ----- -0.193 RESID 40 (L): ----- -0.672 ----- ----- ----- 0.521 RESID 41 (K): ----- -0.251 ----- ----- ----- 0.426 RESID 42 (R): ----- -0.138 ----- ----- ----- -0.851 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 41 Average Difference: 0.080 +/- 0.387 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: 0.630 ppm Count: 39 Average Difference: -0.234 +/- 0.592 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.397 -0.260 RESID 3 (A): H 8.198 8.198 8.366 -0.168 RESID 4 (I): HA 3.814 3.814 3.937 -0.123 RESID 4 (I): H 7.957 7.957 8.245 -0.288 RESID 5 (A): HA 4.051 4.051 4.036 0.015 RESID 5 (A): H 7.984 7.984 7.681 0.303 RESID 6 (K): HA 4.110 4.110 4.048 0.062 RESID 6 (K): H 7.775 7.775 7.755 0.020 RESID 7 (L): HA 4.310 4.310 4.220 0.090 RESID 7 (L): H 8.150 8.150 7.734 0.416 RESID 8 (V): HA 3.375 3.375 3.883 -0.508 RESID 8 (V): H 9.011 9.011 8.326 0.685 RESID 9 (A): HA 4.126 4.126 3.967 0.159 RESID 9 (A): H 7.843 7.843 7.887 -0.044 RESID 10 (K): HA 4.133 4.133 4.246 -0.113 RESID 10 (K): H 7.176 7.176 7.268 -0.092 RESID 11 (F): HA 4.563 4.563 3.841 0.722 RESID 11 (F): H 8.434 8.434 7.442 0.992 RESID 12 (G): H 8.662 8.662 7.521 1.141 RESID 13 (W): HA 4.892 4.892 4.651 0.241 RESID 13 (W): H 9.269 9.269 7.987 1.282 RESID 15 (F): HA 4.293 4.293 4.605 -0.312 RESID 15 (F): H 8.104 8.104 7.750 0.354 RESID 16 (I): HA 3.746 3.746 4.248 -0.502 RESID 16 (I): H 7.629 7.629 8.243 -0.614 RESID 17 (K): HA 3.525 3.525 4.193 -0.668 RESID 17 (K): H 9.001 9.001 8.565 0.436 RESID 18 (K): HA 3.790 3.790 3.977 -0.187 RESID 18 (K): H 7.257 7.257 8.404 -1.147 RESID 19 (F): HA 5.041 5.041 4.733 0.308 RESID 19 (F): H 7.157 7.157 7.740 -0.583 RESID 20 (Y): HA 3.755 3.755 4.163 -0.408 RESID 20 (Y): H 7.394 7.394 7.530 -0.136 RESID 21 (K): HA 3.740 3.740 3.819 -0.079 RESID 21 (K): H 8.432 8.432 8.281 0.151 RESID 22 (Q): HA 3.327 3.327 3.750 -0.423 RESID 22 (Q): H 7.914 7.914 7.365 0.549 RESID 23 (I): HA 3.160 3.160 3.631 -0.471 RESID 23 (I): H 8.338 8.338 8.497 -0.159 RESID 24 (M): HA 4.151 4.151 3.912 0.239 RESID 24 (M): H 8.046 8.046 7.286 0.760 RESID 25 (Q): HA 3.848 3.848 3.864 -0.016 RESID 25 (Q): H 7.424 7.424 7.866 -0.442 RESID 26 (F): HA 3.645 3.645 3.736 -0.091 RESID 26 (F): H 7.785 7.785 7.537 0.248 RESID 27 (I): HA 3.764 3.764 3.806 -0.042 RESID 27 (I): H 8.672 8.672 7.458 1.214 RESID 28 (G): H 8.049 8.049 7.862 0.187 RESID 29 (Q): HA 4.450 4.450 4.305 0.145 RESID 29 (Q): H 7.635 7.635 7.691 -0.056 RESID 30 (G): H 8.013 8.013 7.800 0.213 RESID 31 (W): HA 4.742 4.742 4.740 0.002 RESID 31 (W): H 8.397 8.397 7.798 0.599 RESID 32 (T): HA 4.519 4.519 4.393 0.126 RESID 32 (T): H 8.505 8.505 8.228 0.277 RESID 33 (I): HA 3.877 3.877 3.889 -0.012 RESID 33 (I): H 8.916 8.916 8.543 0.373 RESID 34 (D): HA 4.413 4.413 4.481 -0.068 RESID 34 (D): H 8.232 8.232 7.750 0.482 RESID 35 (Q): HA 3.821 3.821 3.830 -0.009 RESID 35 (Q): H 7.726 7.726 7.456 0.270 RESID 36 (I): HA 3.794 3.794 4.010 -0.216 RESID 36 (I): H 8.490 8.490 7.690 0.800 RESID 37 (E): HA 4.033 4.033 4.319 -0.286 RESID 37 (E): H 9.179 9.179 8.271 0.908 RESID 38 (K): HA 3.972 3.972 4.355 -0.383 RESID 38 (K): H 8.045 8.045 8.355 -0.310 RESID 39 (W): HA 3.913 3.913 4.328 -0.415 RESID 39 (W): H 7.763 7.763 8.008 -0.245 RESID 40 (L): HA 3.669 3.669 4.009 -0.340 RESID 40 (L): H 9.110 9.110 8.667 0.443 RESID 41 (K): HA 4.233 4.233 4.057 0.176 RESID 41 (K): H 7.977 7.977 7.587 0.390 RESID 42 (R): HA 4.331 4.331 4.240 0.091 RESID 42 (R): H 7.229 7.229 7.959 -0.730 N HA C CA CB H RESID 4 (I): ----- -0.123 ----- ----- ----- -0.288 RESID 5 (A): ----- 0.015 ----- ----- ----- 0.303 RESID 6 (K): ----- 0.062 ----- ----- ----- 0.020 RESID 7 (L): ----- 0.090 ----- ----- ----- 0.416 RESID 8 (V): ----- -0.508 ----- ----- ----- 0.685 RESID 9 (A): ----- 0.159 ----- ----- ----- -0.044 RESID 10 (K): ----- -0.113 ----- ----- ----- -0.092 RESID 11 (F): ----- 0.722 ----- ----- ----- 0.992 RESID 12 (G): ----- ----- ----- ----- ----- 1.141 RESID 13 (W): ----- 0.241 ----- ----- ----- 1.282 RESID 15 (F): ----- -0.312 ----- ----- ----- 0.354 RESID 16 (I): ----- -0.502 ----- ----- ----- -0.614 RESID 17 (K): ----- -0.668 ----- ----- ----- 0.436 RESID 18 (K): ----- -0.187 ----- ----- ----- -1.147 RESID 19 (F): ----- 0.308 ----- ----- ----- -0.583 RESID 20 (Y): ----- -0.408 ----- ----- ----- -0.136 RESID 21 (K): ----- -0.079 ----- ----- ----- 0.151 RESID 22 (Q): ----- -0.423 ----- ----- ----- 0.549 RESID 23 (I): ----- -0.471 ----- ----- ----- -0.159 RESID 24 (M): ----- 0.239 ----- ----- ----- 0.760 RESID 25 (Q): ----- -0.016 ----- ----- ----- -0.442 RESID 26 (F): ----- -0.091 ----- ----- ----- 0.248 RESID 27 (I): ----- -0.042 ----- ----- ----- 1.214 RESID 28 (G): ----- ----- ----- ----- ----- 0.187 RESID 29 (Q): ----- 0.145 ----- ----- ----- -0.056 RESID 30 (G): ----- ----- ----- ----- ----- 0.213 RESID 31 (W): ----- 0.002 ----- ----- ----- 0.599 RESID 32 (T): ----- 0.126 ----- ----- ----- 0.277 RESID 33 (I): ----- -0.012 ----- ----- ----- 0.373 RESID 34 (D): ----- -0.068 ----- ----- ----- 0.482 RESID 35 (Q): ----- -0.009 ----- ----- ----- 0.270 RESID 36 (I): ----- -0.216 ----- ----- ----- 0.800 RESID 37 (E): ----- -0.286 ----- ----- ----- 0.908 RESID 38 (K): ----- -0.383 ----- ----- ----- -0.310 RESID 39 (W): ----- -0.415 ----- ----- ----- -0.245 RESID 40 (L): ----- -0.340 ----- ----- ----- 0.443 RESID 41 (K): ----- 0.176 ----- ----- ----- 0.390 RESID 42 (R): ----- 0.091 ----- ----- ----- -0.730 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 41 Average Difference: 0.020 +/- 0.360 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: 0.583 ppm Count: 39 Average Difference: -0.217 +/- 0.548 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.766 -0.629 RESID 3 (A): H 8.198 8.198 8.005 0.193 RESID 4 (I): HA 3.814 3.814 4.463 -0.649 RESID 4 (I): H 7.957 7.957 8.140 -0.183 RESID 5 (A): HA 4.051 4.051 4.287 -0.236 RESID 5 (A): H 7.984 7.984 8.527 -0.543 RESID 6 (K): HA 4.110 4.110 4.160 -0.050 RESID 6 (K): H 7.775 7.775 8.549 -0.774 RESID 7 (L): HA 4.310 4.310 4.217 0.093 RESID 7 (L): H 8.150 8.150 7.169 0.981 RESID 8 (V): HA 3.375 3.375 3.841 -0.466 RESID 8 (V): H 9.011 9.011 8.702 0.309 RESID 9 (A): HA 4.126 4.126 3.950 0.176 RESID 9 (A): H 7.843 7.843 7.641 0.202 RESID 10 (K): HA 4.133 4.133 4.212 -0.079 RESID 10 (K): H 7.176 7.176 7.341 -0.165 RESID 11 (F): HA 4.563 4.563 4.002 0.561 RESID 11 (F): H 8.434 8.434 7.895 0.539 RESID 12 (G): H 8.662 8.662 7.326 1.336 RESID 13 (W): HA 4.892 4.892 4.602 0.290 RESID 13 (W): H 9.269 9.269 7.778 1.491 RESID 15 (F): HA 4.293 4.293 4.620 -0.328 RESID 15 (F): H 8.104 8.104 7.538 0.566 RESID 16 (I): HA 3.746 3.746 4.188 -0.442 RESID 16 (I): H 7.629 7.629 8.179 -0.550 RESID 17 (K): HA 3.525 3.525 4.132 -0.607 RESID 17 (K): H 9.001 9.001 8.246 0.755 RESID 18 (K): HA 3.790 3.790 3.951 -0.161 RESID 18 (K): H 7.257 7.257 8.375 -1.118 RESID 19 (F): HA 5.041 5.041 4.710 0.331 RESID 19 (F): H 7.157 7.157 7.349 -0.192 RESID 20 (Y): HA 3.755 3.755 4.165 -0.410 RESID 20 (Y): H 7.394 7.394 7.799 -0.405 RESID 21 (K): HA 3.740 3.740 3.882 -0.142 RESID 21 (K): H 8.432 8.432 8.517 -0.085 RESID 22 (Q): HA 3.327 3.327 3.547 -0.220 RESID 22 (Q): H 7.914 7.914 7.324 0.590 RESID 23 (I): HA 3.160 3.160 3.584 -0.424 RESID 23 (I): H 8.338 8.338 8.087 0.251 RESID 24 (M): HA 4.151 4.151 3.782 0.369 RESID 24 (M): H 8.046 8.046 7.222 0.824 RESID 25 (Q): HA 3.848 3.848 3.851 -0.003 RESID 25 (Q): H 7.424 7.424 6.958 0.466 RESID 26 (F): HA 3.645 3.645 3.662 -0.017 RESID 26 (F): H 7.785 7.785 7.674 0.111 RESID 27 (I): HA 3.764 3.764 3.853 -0.089 RESID 27 (I): H 8.672 8.672 7.896 0.776 RESID 28 (G): H 8.049 8.049 7.722 0.327 RESID 29 (Q): HA 4.450 4.450 4.316 0.134 RESID 29 (Q): H 7.635 7.635 7.529 0.106 RESID 30 (G): H 8.013 8.013 7.726 0.287 RESID 31 (W): HA 4.742 4.742 4.684 0.058 RESID 31 (W): H 8.397 8.397 8.103 0.294 RESID 32 (T): HA 4.519 4.519 4.325 0.194 RESID 32 (T): H 8.505 8.505 8.172 0.333 RESID 33 (I): HA 3.877 3.877 3.865 0.012 RESID 33 (I): H 8.916 8.916 8.591 0.325 RESID 34 (D): HA 4.413 4.413 4.531 -0.118 RESID 34 (D): H 8.232 8.232 8.510 -0.278 RESID 35 (Q): HA 3.821 3.821 3.890 -0.069 RESID 35 (Q): H 7.726 7.726 7.452 0.274 RESID 36 (I): HA 3.794 3.794 4.008 -0.214 RESID 36 (I): H 8.490 8.490 7.688 0.802 RESID 37 (E): HA 4.033 4.033 4.246 -0.213 RESID 37 (E): H 9.179 9.179 7.895 1.284 RESID 38 (K): HA 3.972 3.972 4.332 -0.360 RESID 38 (K): H 8.045 8.045 7.761 0.284 RESID 39 (W): HA 3.913 3.913 4.426 -0.513 RESID 39 (W): H 7.763 7.763 8.026 -0.263 RESID 40 (L): HA 3.669 3.669 4.421 -0.752 RESID 40 (L): H 9.110 9.110 8.411 0.699 RESID 41 (K): HA 4.233 4.233 4.350 -0.117 RESID 41 (K): H 7.977 7.977 7.582 0.395 RESID 42 (R): HA 4.331 4.331 4.366 -0.035 RESID 42 (R): H 7.229 7.229 8.091 -0.862 N HA C CA CB H RESID 4 (I): ----- -0.649 ----- ----- ----- -0.183 RESID 5 (A): ----- -0.236 ----- ----- ----- -0.543 RESID 6 (K): ----- -0.050 ----- ----- ----- -0.774 RESID 7 (L): ----- 0.093 ----- ----- ----- 0.981 RESID 8 (V): ----- -0.466 ----- ----- ----- 0.309 RESID 9 (A): ----- 0.176 ----- ----- ----- 0.202 RESID 10 (K): ----- -0.079 ----- ----- ----- -0.165 RESID 11 (F): ----- 0.561 ----- ----- ----- 0.539 RESID 12 (G): ----- ----- ----- ----- ----- 1.336 RESID 13 (W): ----- 0.290 ----- ----- ----- 1.491 RESID 15 (F): ----- -0.328 ----- ----- ----- 0.566 RESID 16 (I): ----- -0.442 ----- ----- ----- -0.550 RESID 17 (K): ----- -0.607 ----- ----- ----- 0.755 RESID 18 (K): ----- -0.161 ----- ----- ----- -1.118 RESID 19 (F): ----- 0.331 ----- ----- ----- -0.192 RESID 20 (Y): ----- -0.410 ----- ----- ----- -0.405 RESID 21 (K): ----- -0.142 ----- ----- ----- -0.085 RESID 22 (Q): ----- -0.220 ----- ----- ----- 0.590 RESID 23 (I): ----- -0.424 ----- ----- ----- 0.251 RESID 24 (M): ----- 0.369 ----- ----- ----- 0.824 RESID 25 (Q): ----- -0.003 ----- ----- ----- 0.466 RESID 26 (F): ----- -0.017 ----- ----- ----- 0.111 RESID 27 (I): ----- -0.089 ----- ----- ----- 0.776 RESID 28 (G): ----- ----- ----- ----- ----- 0.327 RESID 29 (Q): ----- 0.134 ----- ----- ----- 0.106 RESID 30 (G): ----- ----- ----- ----- ----- 0.287 RESID 31 (W): ----- 0.058 ----- ----- ----- 0.294 RESID 32 (T): ----- 0.194 ----- ----- ----- 0.333 RESID 33 (I): ----- 0.012 ----- ----- ----- 0.325 RESID 34 (D): ----- -0.118 ----- ----- ----- -0.278 RESID 35 (Q): ----- -0.069 ----- ----- ----- 0.274 RESID 36 (I): ----- -0.214 ----- ----- ----- 0.802 RESID 37 (E): ----- -0.213 ----- ----- ----- 1.284 RESID 38 (K): ----- -0.360 ----- ----- ----- 0.284 RESID 39 (W): ----- -0.513 ----- ----- ----- -0.263 RESID 40 (L): ----- -0.752 ----- ----- ----- 0.699 RESID 41 (K): ----- -0.117 ----- ----- ----- 0.395 RESID 42 (R): ----- -0.035 ----- ----- ----- -0.862 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 41 Average Difference: 0.058 +/- 0.387 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: 0.629 ppm Count: 39 Average Difference: -0.241 +/- 0.589 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.594 -0.457 RESID 3 (A): H 8.198 8.198 8.296 -0.098 RESID 4 (I): HA 3.814 3.814 4.033 -0.219 RESID 4 (I): H 7.957 7.957 8.086 -0.129 RESID 5 (A): HA 4.051 4.051 4.269 -0.218 RESID 5 (A): H 7.984 7.984 8.599 -0.615 RESID 6 (K): HA 4.110 4.110 4.151 -0.041 RESID 6 (K): H 7.775 7.775 7.659 0.116 RESID 7 (L): HA 4.310 4.310 4.498 -0.188 RESID 7 (L): H 8.150 8.150 7.215 0.935 RESID 8 (V): HA 3.375 3.375 3.825 -0.450 RESID 8 (V): H 9.011 9.011 8.709 0.302 RESID 9 (A): HA 4.126 4.126 3.944 0.182 RESID 9 (A): H 7.843 7.843 7.617 0.226 RESID 10 (K): HA 4.133 4.133 4.191 -0.058 RESID 10 (K): H 7.176 7.176 7.327 -0.151 RESID 11 (F): HA 4.563 4.563 3.981 0.582 RESID 11 (F): H 8.434 8.434 7.899 0.535 RESID 12 (G): H 8.662 8.662 7.349 1.313 RESID 13 (W): HA 4.892 4.892 4.618 0.274 RESID 13 (W): H 9.269 9.269 7.767 1.502 RESID 15 (F): HA 4.293 4.293 4.636 -0.343 RESID 15 (F): H 8.104 8.104 7.798 0.306 RESID 16 (I): HA 3.746 3.746 4.193 -0.447 RESID 16 (I): H 7.629 7.629 8.187 -0.558 RESID 17 (K): HA 3.525 3.525 4.141 -0.616 RESID 17 (K): H 9.001 9.001 8.329 0.672 RESID 18 (K): HA 3.790 3.790 4.170 -0.380 RESID 18 (K): H 7.257 7.257 8.550 -1.293 RESID 19 (F): HA 5.041 5.041 4.748 0.293 RESID 19 (F): H 7.157 7.157 7.547 -0.390 RESID 20 (Y): HA 3.755 3.755 4.169 -0.414 RESID 20 (Y): H 7.394 7.394 7.640 -0.246 RESID 21 (K): HA 3.740 3.740 3.891 -0.151 RESID 21 (K): H 8.432 8.432 8.418 0.014 RESID 22 (Q): HA 3.327 3.327 3.646 -0.319 RESID 22 (Q): H 7.914 7.914 7.429 0.485 RESID 23 (I): HA 3.160 3.160 3.696 -0.536 RESID 23 (I): H 8.338 8.338 8.579 -0.240 RESID 24 (M): HA 4.151 4.151 3.888 0.263 RESID 24 (M): H 8.046 8.046 7.250 0.796 RESID 25 (Q): HA 3.848 3.848 3.934 -0.086 RESID 25 (Q): H 7.424 7.424 7.617 -0.193 RESID 26 (F): HA 3.645 3.645 3.686 -0.041 RESID 26 (F): H 7.785 7.785 7.519 0.266 RESID 27 (I): HA 3.764 3.764 3.881 -0.117 RESID 27 (I): H 8.672 8.672 7.786 0.886 RESID 28 (G): H 8.049 8.049 7.610 0.439 RESID 29 (Q): HA 4.450 4.450 4.302 0.148 RESID 29 (Q): H 7.635 7.635 7.732 -0.097 RESID 30 (G): H 8.013 8.013 7.561 0.452 RESID 31 (W): HA 4.742 4.742 4.694 0.048 RESID 31 (W): H 8.397 8.397 8.307 0.090 RESID 32 (T): HA 4.519 4.519 4.257 0.262 RESID 32 (T): H 8.505 8.505 8.219 0.286 RESID 33 (I): HA 3.877 3.877 3.851 0.026 RESID 33 (I): H 8.916 8.916 8.440 0.476 RESID 34 (D): HA 4.413 4.413 4.449 -0.036 RESID 34 (D): H 8.232 8.232 8.482 -0.250 RESID 35 (Q): HA 3.821 3.821 3.894 -0.073 RESID 35 (Q): H 7.726 7.726 7.716 0.010 RESID 36 (I): HA 3.794 3.794 4.021 -0.227 RESID 36 (I): H 8.490 8.490 7.608 0.882 RESID 37 (E): HA 4.033 4.033 4.251 -0.218 RESID 37 (E): H 9.179 9.179 7.849 1.330 RESID 38 (K): HA 3.972 3.972 4.356 -0.384 RESID 38 (K): H 8.045 8.045 7.902 0.143 RESID 39 (W): HA 3.913 3.913 4.384 -0.471 RESID 39 (W): H 7.763 7.763 7.967 -0.204 RESID 40 (L): HA 3.669 3.669 4.431 -0.762 RESID 40 (L): H 9.110 9.110 8.586 0.524 RESID 41 (K): HA 4.233 4.233 4.462 -0.229 RESID 41 (K): H 7.977 7.977 7.321 0.656 RESID 42 (R): HA 4.331 4.331 3.893 0.438 RESID 42 (R): H 7.229 7.229 8.255 -1.026 N HA C CA CB H RESID 4 (I): ----- -0.219 ----- ----- ----- -0.129 RESID 5 (A): ----- -0.218 ----- ----- ----- -0.615 RESID 6 (K): ----- -0.041 ----- ----- ----- 0.116 RESID 7 (L): ----- -0.188 ----- ----- ----- 0.935 RESID 8 (V): ----- -0.450 ----- ----- ----- 0.302 RESID 9 (A): ----- 0.182 ----- ----- ----- 0.226 RESID 10 (K): ----- -0.058 ----- ----- ----- -0.151 RESID 11 (F): ----- 0.582 ----- ----- ----- 0.535 RESID 12 (G): ----- ----- ----- ----- ----- 1.313 RESID 13 (W): ----- 0.274 ----- ----- ----- 1.502 RESID 15 (F): ----- -0.343 ----- ----- ----- 0.306 RESID 16 (I): ----- -0.447 ----- ----- ----- -0.558 RESID 17 (K): ----- -0.616 ----- ----- ----- 0.672 RESID 18 (K): ----- -0.380 ----- ----- ----- -1.293 RESID 19 (F): ----- 0.293 ----- ----- ----- -0.390 RESID 20 (Y): ----- -0.414 ----- ----- ----- -0.246 RESID 21 (K): ----- -0.151 ----- ----- ----- 0.014 RESID 22 (Q): ----- -0.319 ----- ----- ----- 0.485 RESID 23 (I): ----- -0.536 ----- ----- ----- -0.240 RESID 24 (M): ----- 0.263 ----- ----- ----- 0.796 RESID 25 (Q): ----- -0.086 ----- ----- ----- -0.193 RESID 26 (F): ----- -0.041 ----- ----- ----- 0.266 RESID 27 (I): ----- -0.117 ----- ----- ----- 0.886 RESID 28 (G): ----- ----- ----- ----- ----- 0.439 RESID 29 (Q): ----- 0.148 ----- ----- ----- -0.097 RESID 30 (G): ----- ----- ----- ----- ----- 0.452 RESID 31 (W): ----- 0.048 ----- ----- ----- 0.090 RESID 32 (T): ----- 0.262 ----- ----- ----- 0.286 RESID 33 (I): ----- 0.026 ----- ----- ----- 0.476 RESID 34 (D): ----- -0.036 ----- ----- ----- -0.250 RESID 35 (Q): ----- -0.073 ----- ----- ----- 0.010 RESID 36 (I): ----- -0.227 ----- ----- ----- 0.882 RESID 37 (E): ----- -0.218 ----- ----- ----- 1.330 RESID 38 (K): ----- -0.384 ----- ----- ----- 0.143 RESID 39 (W): ----- -0.471 ----- ----- ----- -0.204 RESID 40 (L): ----- -0.762 ----- ----- ----- 0.524 RESID 41 (K): ----- -0.229 ----- ----- ----- 0.656 RESID 42 (R): ----- 0.438 ----- ----- ----- -1.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 41 Average Difference: 0.053 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 39 Average Difference: -0.209 +/- 0.601 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.899 -0.762 RESID 3 (A): H 8.198 8.198 8.180 0.018 RESID 4 (I): HA 3.814 3.814 4.324 -0.510 RESID 4 (I): H 7.957 7.957 7.792 0.165 RESID 5 (A): HA 4.051 4.051 4.141 -0.090 RESID 5 (A): H 7.984 7.984 8.528 -0.544 RESID 6 (K): HA 4.110 4.110 4.054 0.056 RESID 6 (K): H 7.775 7.775 8.546 -0.771 RESID 7 (L): HA 4.310 4.310 4.223 0.087 RESID 7 (L): H 8.150 8.150 7.186 0.964 RESID 8 (V): HA 3.375 3.375 3.807 -0.432 RESID 8 (V): H 9.011 9.011 8.560 0.451 RESID 9 (A): HA 4.126 4.126 3.964 0.162 RESID 9 (A): H 7.843 7.843 7.946 -0.103 RESID 10 (K): HA 4.133 4.133 4.226 -0.093 RESID 10 (K): H 7.176 7.176 7.336 -0.160 RESID 11 (F): HA 4.563 4.563 3.841 0.722 RESID 11 (F): H 8.434 8.434 7.674 0.760 RESID 12 (G): H 8.662 8.662 7.470 1.192 RESID 13 (W): HA 4.892 4.892 4.678 0.214 RESID 13 (W): H 9.269 9.269 7.995 1.274 RESID 15 (F): HA 4.293 4.293 4.600 -0.307 RESID 15 (F): H 8.104 8.104 7.602 0.502 RESID 16 (I): HA 3.746 3.746 4.084 -0.338 RESID 16 (I): H 7.629 7.629 8.365 -0.736 RESID 17 (K): HA 3.525 3.525 4.244 -0.719 RESID 17 (K): H 9.001 9.001 8.213 0.788 RESID 18 (K): HA 3.790 3.790 4.072 -0.282 RESID 18 (K): H 7.257 7.257 8.431 -1.174 RESID 19 (F): HA 5.041 5.041 4.759 0.282 RESID 19 (F): H 7.157 7.157 7.596 -0.439 RESID 20 (Y): HA 3.755 3.755 4.158 -0.403 RESID 20 (Y): H 7.394 7.394 7.597 -0.203 RESID 21 (K): HA 3.740 3.740 3.908 -0.168 RESID 21 (K): H 8.432 8.432 8.411 0.021 RESID 22 (Q): HA 3.327 3.327 3.763 -0.436 RESID 22 (Q): H 7.914 7.914 7.340 0.574 RESID 23 (I): HA 3.160 3.160 3.658 -0.498 RESID 23 (I): H 8.338 8.338 8.593 -0.255 RESID 24 (M): HA 4.151 4.151 3.878 0.273 RESID 24 (M): H 8.046 8.046 7.251 0.795 RESID 25 (Q): HA 3.848 3.848 3.891 -0.043 RESID 25 (Q): H 7.424 7.424 7.683 -0.259 RESID 26 (F): HA 3.645 3.645 3.737 -0.092 RESID 26 (F): H 7.785 7.785 7.517 0.268 RESID 27 (I): HA 3.764 3.764 3.721 0.043 RESID 27 (I): H 8.672 8.672 7.445 1.227 RESID 28 (G): H 8.049 8.049 7.642 0.407 RESID 29 (Q): HA 4.450 4.450 4.312 0.138 RESID 29 (Q): H 7.635 7.635 7.722 -0.087 RESID 30 (G): H 8.013 8.013 7.576 0.437 RESID 31 (W): HA 4.742 4.742 4.673 0.069 RESID 31 (W): H 8.397 8.397 8.131 0.266 RESID 32 (T): HA 4.519 4.519 4.316 0.203 RESID 32 (T): H 8.505 8.505 8.230 0.275 RESID 33 (I): HA 3.877 3.877 3.913 -0.036 RESID 33 (I): H 8.916 8.916 8.565 0.351 RESID 34 (D): HA 4.413 4.413 4.471 -0.058 RESID 34 (D): H 8.232 8.232 7.799 0.433 RESID 35 (Q): HA 3.821 3.821 3.815 0.006 RESID 35 (Q): H 7.726 7.726 7.543 0.183 RESID 36 (I): HA 3.794 3.794 3.960 -0.166 RESID 36 (I): H 8.490 8.490 7.706 0.784 RESID 37 (E): HA 4.033 4.033 4.319 -0.286 RESID 37 (E): H 9.179 9.179 7.881 1.298 RESID 38 (K): HA 3.972 3.972 4.371 -0.399 RESID 38 (K): H 8.045 8.045 8.081 -0.036 RESID 39 (W): HA 3.913 3.913 4.388 -0.475 RESID 39 (W): H 7.763 7.763 7.846 -0.083 RESID 40 (L): HA 3.669 3.669 4.198 -0.529 RESID 40 (L): H 9.110 9.110 8.348 0.762 RESID 41 (K): HA 4.233 4.233 4.512 -0.279 RESID 41 (K): H 7.977 7.977 7.518 0.459 RESID 42 (R): HA 4.331 4.331 4.345 -0.014 RESID 42 (R): H 7.229 7.229 8.394 -1.165 N HA C CA CB H RESID 4 (I): ----- -0.510 ----- ----- ----- 0.165 RESID 5 (A): ----- -0.090 ----- ----- ----- -0.544 RESID 6 (K): ----- 0.056 ----- ----- ----- -0.771 RESID 7 (L): ----- 0.087 ----- ----- ----- 0.964 RESID 8 (V): ----- -0.432 ----- ----- ----- 0.451 RESID 9 (A): ----- 0.162 ----- ----- ----- -0.103 RESID 10 (K): ----- -0.093 ----- ----- ----- -0.160 RESID 11 (F): ----- 0.722 ----- ----- ----- 0.760 RESID 12 (G): ----- ----- ----- ----- ----- 1.192 RESID 13 (W): ----- 0.214 ----- ----- ----- 1.274 RESID 15 (F): ----- -0.307 ----- ----- ----- 0.502 RESID 16 (I): ----- -0.338 ----- ----- ----- -0.736 RESID 17 (K): ----- -0.719 ----- ----- ----- 0.788 RESID 18 (K): ----- -0.282 ----- ----- ----- -1.174 RESID 19 (F): ----- 0.282 ----- ----- ----- -0.439 RESID 20 (Y): ----- -0.403 ----- ----- ----- -0.203 RESID 21 (K): ----- -0.168 ----- ----- ----- 0.021 RESID 22 (Q): ----- -0.436 ----- ----- ----- 0.574 RESID 23 (I): ----- -0.498 ----- ----- ----- -0.255 RESID 24 (M): ----- 0.273 ----- ----- ----- 0.795 RESID 25 (Q): ----- -0.043 ----- ----- ----- -0.259 RESID 26 (F): ----- -0.092 ----- ----- ----- 0.268 RESID 27 (I): ----- 0.043 ----- ----- ----- 1.227 RESID 28 (G): ----- ----- ----- ----- ----- 0.407 RESID 29 (Q): ----- 0.138 ----- ----- ----- -0.087 RESID 30 (G): ----- ----- ----- ----- ----- 0.437 RESID 31 (W): ----- 0.069 ----- ----- ----- 0.266 RESID 32 (T): ----- 0.203 ----- ----- ----- 0.275 RESID 33 (I): ----- -0.036 ----- ----- ----- 0.351 RESID 34 (D): ----- -0.058 ----- ----- ----- 0.433 RESID 35 (Q): ----- 0.006 ----- ----- ----- 0.183 RESID 36 (I): ----- -0.166 ----- ----- ----- 0.784 RESID 37 (E): ----- -0.286 ----- ----- ----- 1.298 RESID 38 (K): ----- -0.399 ----- ----- ----- -0.036 RESID 39 (W): ----- -0.475 ----- ----- ----- -0.083 RESID 40 (L): ----- -0.529 ----- ----- ----- 0.762 RESID 41 (K): ----- -0.279 ----- ----- ----- 0.459 RESID 42 (R): ----- -0.014 ----- ----- ----- -1.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 41 Average Difference: 0.058 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 39 Average Difference: -0.221 +/- 0.624 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.783 -0.646 RESID 3 (A): H 8.198 8.198 8.331 -0.133 RESID 4 (I): HA 3.814 3.814 4.368 -0.554 RESID 4 (I): H 7.957 7.957 8.251 -0.294 RESID 5 (A): HA 4.051 4.051 4.572 -0.521 RESID 5 (A): H 7.984 7.984 7.901 0.083 RESID 6 (K): HA 4.110 4.110 4.166 -0.056 RESID 6 (K): H 7.775 7.775 8.430 -0.655 RESID 7 (L): HA 4.310 4.310 4.298 0.012 RESID 7 (L): H 8.150 8.150 7.498 0.652 RESID 8 (V): HA 3.375 3.375 3.898 -0.523 RESID 8 (V): H 9.011 9.011 8.081 0.930 RESID 9 (A): HA 4.126 4.126 3.957 0.169 RESID 9 (A): H 7.843 7.843 7.554 0.289 RESID 10 (K): HA 4.133 4.133 4.223 -0.090 RESID 10 (K): H 7.176 7.176 7.332 -0.156 RESID 11 (F): HA 4.563 4.563 3.936 0.627 RESID 11 (F): H 8.434 8.434 7.928 0.506 RESID 12 (G): H 8.662 8.662 7.310 1.352 RESID 13 (W): HA 4.892 4.892 4.644 0.248 RESID 13 (W): H 9.269 9.269 7.833 1.436 RESID 15 (F): HA 4.293 4.293 4.658 -0.365 RESID 15 (F): H 8.104 8.104 7.604 0.500 RESID 16 (I): HA 3.746 3.746 3.968 -0.222 RESID 16 (I): H 7.629 7.629 8.648 -1.019 RESID 17 (K): HA 3.525 3.525 4.276 -0.751 RESID 17 (K): H 9.001 9.001 8.011 0.990 RESID 18 (K): HA 3.790 3.790 4.146 -0.356 RESID 18 (K): H 7.257 7.257 7.630 -0.373 RESID 19 (F): HA 5.041 5.041 4.794 0.247 RESID 19 (F): H 7.157 7.157 7.444 -0.287 RESID 20 (Y): HA 3.755 3.755 4.159 -0.404 RESID 20 (Y): H 7.394 7.394 7.709 -0.315 RESID 21 (K): HA 3.740 3.740 3.947 -0.207 RESID 21 (K): H 8.432 8.432 8.303 0.129 RESID 22 (Q): HA 3.327 3.327 3.681 -0.354 RESID 22 (Q): H 7.914 7.914 7.402 0.512 RESID 23 (I): HA 3.160 3.160 3.682 -0.522 RESID 23 (I): H 8.338 8.338 8.404 -0.066 RESID 24 (M): HA 4.151 4.151 3.837 0.314 RESID 24 (M): H 8.046 8.046 7.343 0.703 RESID 25 (Q): HA 3.848 3.848 3.885 -0.037 RESID 25 (Q): H 7.424 7.424 7.129 0.295 RESID 26 (F): HA 3.645 3.645 3.684 -0.039 RESID 26 (F): H 7.785 7.785 7.662 0.123 RESID 27 (I): HA 3.764 3.764 3.683 0.081 RESID 27 (I): H 8.672 8.672 7.993 0.679 RESID 28 (G): H 8.049 8.049 7.892 0.157 RESID 29 (Q): HA 4.450 4.450 4.134 0.316 RESID 29 (Q): H 7.635 7.635 7.666 -0.031 RESID 30 (G): H 8.013 8.013 7.966 0.047 RESID 31 (W): HA 4.742 4.742 4.756 -0.014 RESID 31 (W): H 8.397 8.397 8.060 0.337 RESID 32 (T): HA 4.519 4.519 4.393 0.126 RESID 32 (T): H 8.505 8.505 8.079 0.426 RESID 33 (I): HA 3.877 3.877 3.801 0.076 RESID 33 (I): H 8.916 8.916 8.685 0.231 RESID 34 (D): HA 4.413 4.413 4.573 -0.160 RESID 34 (D): H 8.232 8.232 8.448 -0.216 RESID 35 (Q): HA 3.821 3.821 3.940 -0.119 RESID 35 (Q): H 7.726 7.726 7.525 0.201 RESID 36 (I): HA 3.794 3.794 3.956 -0.162 RESID 36 (I): H 8.490 8.490 7.755 0.735 RESID 37 (E): HA 4.033 4.033 4.235 -0.202 RESID 37 (E): H 9.179 9.179 7.973 1.206 RESID 38 (K): HA 3.972 3.972 4.353 -0.381 RESID 38 (K): H 8.045 8.045 8.047 -0.002 RESID 39 (W): HA 3.913 3.913 4.450 -0.537 RESID 39 (W): H 7.763 7.763 8.188 -0.425 RESID 40 (L): HA 3.669 3.669 3.889 -0.220 RESID 40 (L): H 9.110 9.110 8.922 0.188 RESID 41 (K): HA 4.233 4.233 4.096 0.137 RESID 41 (K): H 7.977 7.977 7.762 0.215 RESID 42 (R): HA 4.331 4.331 4.131 0.200 RESID 42 (R): H 7.229 7.229 7.673 -0.444 N HA C CA CB H RESID 4 (I): ----- -0.554 ----- ----- ----- -0.294 RESID 5 (A): ----- -0.521 ----- ----- ----- 0.083 RESID 6 (K): ----- -0.056 ----- ----- ----- -0.655 RESID 7 (L): ----- 0.012 ----- ----- ----- 0.652 RESID 8 (V): ----- -0.523 ----- ----- ----- 0.930 RESID 9 (A): ----- 0.169 ----- ----- ----- 0.289 RESID 10 (K): ----- -0.090 ----- ----- ----- -0.156 RESID 11 (F): ----- 0.627 ----- ----- ----- 0.506 RESID 12 (G): ----- ----- ----- ----- ----- 1.352 RESID 13 (W): ----- 0.248 ----- ----- ----- 1.436 RESID 15 (F): ----- -0.365 ----- ----- ----- 0.500 RESID 16 (I): ----- -0.222 ----- ----- ----- -1.019 RESID 17 (K): ----- -0.751 ----- ----- ----- 0.990 RESID 18 (K): ----- -0.356 ----- ----- ----- -0.373 RESID 19 (F): ----- 0.247 ----- ----- ----- -0.287 RESID 20 (Y): ----- -0.404 ----- ----- ----- -0.315 RESID 21 (K): ----- -0.207 ----- ----- ----- 0.129 RESID 22 (Q): ----- -0.354 ----- ----- ----- 0.512 RESID 23 (I): ----- -0.522 ----- ----- ----- -0.066 RESID 24 (M): ----- 0.314 ----- ----- ----- 0.703 RESID 25 (Q): ----- -0.037 ----- ----- ----- 0.295 RESID 26 (F): ----- -0.039 ----- ----- ----- 0.123 RESID 27 (I): ----- 0.081 ----- ----- ----- 0.679 RESID 28 (G): ----- ----- ----- ----- ----- 0.157 RESID 29 (Q): ----- 0.316 ----- ----- ----- -0.031 RESID 30 (G): ----- ----- ----- ----- ----- 0.047 RESID 31 (W): ----- -0.014 ----- ----- ----- 0.337 RESID 32 (T): ----- 0.126 ----- ----- ----- 0.426 RESID 33 (I): ----- 0.076 ----- ----- ----- 0.231 RESID 34 (D): ----- -0.160 ----- ----- ----- -0.216 RESID 35 (Q): ----- -0.119 ----- ----- ----- 0.201 RESID 36 (I): ----- -0.162 ----- ----- ----- 0.735 RESID 37 (E): ----- -0.202 ----- ----- ----- 1.206 RESID 38 (K): ----- -0.381 ----- ----- ----- -0.002 RESID 39 (W): ----- -0.537 ----- ----- ----- -0.425 RESID 40 (L): ----- -0.220 ----- ----- ----- 0.188 RESID 41 (K): ----- 0.137 ----- ----- ----- 0.215 RESID 42 (R): ----- 0.200 ----- ----- ----- -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 41 Average Difference: 0.048 +/- 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: 0.576 ppm Count: 39 Average Difference: -0.218 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.398 -0.261 RESID 3 (A): H 8.198 8.198 8.247 -0.049 RESID 4 (I): HA 3.814 3.814 3.946 -0.132 RESID 4 (I): H 7.957 7.957 8.045 -0.088 RESID 5 (A): HA 4.051 4.051 4.139 -0.088 RESID 5 (A): H 7.984 7.984 8.596 -0.612 RESID 6 (K): HA 4.110 4.110 4.059 0.051 RESID 6 (K): H 7.775 7.775 7.685 0.090 RESID 7 (L): HA 4.310 4.310 4.124 0.186 RESID 7 (L): H 8.150 8.150 7.792 0.358 RESID 8 (V): HA 3.375 3.375 3.841 -0.466 RESID 8 (V): H 9.011 9.011 8.635 0.376 RESID 9 (A): HA 4.126 4.126 3.969 0.157 RESID 9 (A): H 7.843 7.843 7.888 -0.045 RESID 10 (K): HA 4.133 4.133 4.231 -0.098 RESID 10 (K): H 7.176 7.176 7.395 -0.219 RESID 11 (F): HA 4.563 4.563 4.039 0.524 RESID 11 (F): H 8.434 8.434 7.846 0.588 RESID 12 (G): H 8.662 8.662 7.215 1.447 RESID 13 (W): HA 4.892 4.892 4.624 0.268 RESID 13 (W): H 9.269 9.269 7.827 1.442 RESID 15 (F): HA 4.293 4.293 4.562 -0.269 RESID 15 (F): H 8.104 8.104 7.526 0.578 RESID 16 (I): HA 3.746 3.746 3.953 -0.207 RESID 16 (I): H 7.629 7.629 8.618 -0.989 RESID 17 (K): HA 3.525 3.525 4.207 -0.682 RESID 17 (K): H 9.001 9.001 7.988 1.013 RESID 18 (K): HA 3.790 3.790 3.966 -0.176 RESID 18 (K): H 7.257 7.257 7.557 -0.300 RESID 19 (F): HA 5.041 5.041 4.657 0.384 RESID 19 (F): H 7.157 7.157 7.669 -0.512 RESID 20 (Y): HA 3.755 3.755 4.141 -0.386 RESID 20 (Y): H 7.394 7.394 7.535 -0.141 RESID 21 (K): HA 3.740 3.740 3.833 -0.093 RESID 21 (K): H 8.432 8.432 8.352 0.080 RESID 22 (Q): HA 3.327 3.327 3.768 -0.441 RESID 22 (Q): H 7.914 7.914 7.379 0.535 RESID 23 (I): HA 3.160 3.160 3.575 -0.415 RESID 23 (I): H 8.338 8.338 8.264 0.074 RESID 24 (M): HA 4.151 4.151 3.858 0.293 RESID 24 (M): H 8.046 8.046 7.325 0.721 RESID 25 (Q): HA 3.848 3.848 3.866 -0.018 RESID 25 (Q): H 7.424 7.424 7.680 -0.256 RESID 26 (F): HA 3.645 3.645 3.816 -0.171 RESID 26 (F): H 7.785 7.785 7.602 0.183 RESID 27 (I): HA 3.764 3.764 3.816 -0.052 RESID 27 (I): H 8.672 8.672 7.561 1.111 RESID 28 (G): H 8.049 8.049 7.723 0.326 RESID 29 (Q): HA 4.450 4.450 4.319 0.131 RESID 29 (Q): H 7.635 7.635 7.724 -0.089 RESID 30 (G): H 8.013 8.013 7.783 0.230 RESID 31 (W): HA 4.742 4.742 4.723 0.019 RESID 31 (W): H 8.397 8.397 7.811 0.586 RESID 32 (T): HA 4.519 4.519 4.268 0.251 RESID 32 (T): H 8.505 8.505 8.049 0.456 RESID 33 (I): HA 3.877 3.877 3.906 -0.029 RESID 33 (I): H 8.916 8.916 8.554 0.362 RESID 34 (D): HA 4.413 4.413 4.546 -0.133 RESID 34 (D): H 8.232 8.232 7.892 0.340 RESID 35 (Q): HA 3.821 3.821 3.886 -0.065 RESID 35 (Q): H 7.726 7.726 7.635 0.091 RESID 36 (I): HA 3.794 3.794 3.979 -0.185 RESID 36 (I): H 8.490 8.490 7.607 0.883 RESID 37 (E): HA 4.033 4.033 4.209 -0.176 RESID 37 (E): H 9.179 9.179 7.974 1.205 RESID 38 (K): HA 3.972 3.972 4.334 -0.362 RESID 38 (K): H 8.045 8.045 8.039 0.006 RESID 39 (W): HA 3.913 3.913 4.466 -0.553 RESID 39 (W): H 7.763 7.763 7.947 -0.184 RESID 40 (L): HA 3.669 3.669 4.231 -0.562 RESID 40 (L): H 9.110 9.110 9.066 0.044 RESID 41 (K): HA 4.233 4.233 4.118 0.115 RESID 41 (K): H 7.977 7.977 7.887 0.090 RESID 42 (R): HA 4.331 4.331 4.107 0.224 RESID 42 (R): H 7.229 7.229 7.683 -0.454 N HA C CA CB H RESID 4 (I): ----- -0.132 ----- ----- ----- -0.088 RESID 5 (A): ----- -0.088 ----- ----- ----- -0.612 RESID 6 (K): ----- 0.051 ----- ----- ----- 0.090 RESID 7 (L): ----- 0.186 ----- ----- ----- 0.358 RESID 8 (V): ----- -0.466 ----- ----- ----- 0.376 RESID 9 (A): ----- 0.157 ----- ----- ----- -0.045 RESID 10 (K): ----- -0.098 ----- ----- ----- -0.219 RESID 11 (F): ----- 0.524 ----- ----- ----- 0.588 RESID 12 (G): ----- ----- ----- ----- ----- 1.447 RESID 13 (W): ----- 0.268 ----- ----- ----- 1.442 RESID 15 (F): ----- -0.269 ----- ----- ----- 0.578 RESID 16 (I): ----- -0.207 ----- ----- ----- -0.989 RESID 17 (K): ----- -0.682 ----- ----- ----- 1.013 RESID 18 (K): ----- -0.176 ----- ----- ----- -0.300 RESID 19 (F): ----- 0.384 ----- ----- ----- -0.512 RESID 20 (Y): ----- -0.386 ----- ----- ----- -0.141 RESID 21 (K): ----- -0.093 ----- ----- ----- 0.080 RESID 22 (Q): ----- -0.441 ----- ----- ----- 0.535 RESID 23 (I): ----- -0.415 ----- ----- ----- 0.074 RESID 24 (M): ----- 0.293 ----- ----- ----- 0.721 RESID 25 (Q): ----- -0.018 ----- ----- ----- -0.256 RESID 26 (F): ----- -0.171 ----- ----- ----- 0.183 RESID 27 (I): ----- -0.052 ----- ----- ----- 1.111 RESID 28 (G): ----- ----- ----- ----- ----- 0.326 RESID 29 (Q): ----- 0.131 ----- ----- ----- -0.089 RESID 30 (G): ----- ----- ----- ----- ----- 0.230 RESID 31 (W): ----- 0.019 ----- ----- ----- 0.586 RESID 32 (T): ----- 0.251 ----- ----- ----- 0.456 RESID 33 (I): ----- -0.029 ----- ----- ----- 0.362 RESID 34 (D): ----- -0.133 ----- ----- ----- 0.340 RESID 35 (Q): ----- -0.065 ----- ----- ----- 0.091 RESID 36 (I): ----- -0.185 ----- ----- ----- 0.883 RESID 37 (E): ----- -0.176 ----- ----- ----- 1.205 RESID 38 (K): ----- -0.362 ----- ----- ----- 0.006 RESID 39 (W): ----- -0.553 ----- ----- ----- -0.184 RESID 40 (L): ----- -0.562 ----- ----- ----- 0.044 RESID 41 (K): ----- 0.115 ----- ----- ----- 0.090 RESID 42 (R): ----- 0.224 ----- ----- ----- -0.454 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: 41 Average Difference: 0.013 +/- 0.366 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: 39 Average Difference: -0.238 +/- 0.546 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.695 -0.558 RESID 3 (A): H 8.198 8.198 8.162 0.036 RESID 4 (I): HA 3.814 3.814 3.794 0.020 RESID 4 (I): H 7.957 7.957 8.154 -0.197 RESID 5 (A): HA 4.051 4.051 4.123 -0.072 RESID 5 (A): H 7.984 7.984 8.591 -0.607 RESID 6 (K): HA 4.110 4.110 4.043 0.067 RESID 6 (K): H 7.775 7.775 7.710 0.065 RESID 7 (L): HA 4.310 4.310 4.151 0.159 RESID 7 (L): H 8.150 8.150 7.670 0.480 RESID 8 (V): HA 3.375 3.375 3.871 -0.496 RESID 8 (V): H 9.011 9.011 8.489 0.522 RESID 9 (A): HA 4.126 4.126 3.962 0.164 RESID 9 (A): H 7.843 7.843 8.064 -0.221 RESID 10 (K): HA 4.133 4.133 4.224 -0.091 RESID 10 (K): H 7.176 7.176 7.363 -0.187 RESID 11 (F): HA 4.563 4.563 3.969 0.594 RESID 11 (F): H 8.434 8.434 7.920 0.514 RESID 12 (G): H 8.662 8.662 7.297 1.365 RESID 13 (W): HA 4.892 4.892 4.622 0.270 RESID 13 (W): H 9.269 9.269 7.825 1.444 RESID 15 (F): HA 4.293 4.293 4.533 -0.240 RESID 15 (F): H 8.104 8.104 7.696 0.408 RESID 16 (I): HA 3.746 3.746 3.922 -0.176 RESID 16 (I): H 7.629 7.629 8.633 -1.004 RESID 17 (K): HA 3.525 3.525 4.192 -0.667 RESID 17 (K): H 9.001 9.001 8.085 0.916 RESID 18 (K): HA 3.790 3.790 4.012 -0.222 RESID 18 (K): H 7.257 7.257 7.483 -0.226 RESID 19 (F): HA 5.041 5.041 4.613 0.428 RESID 19 (F): H 7.157 7.157 7.433 -0.276 RESID 20 (Y): HA 3.755 3.755 4.118 -0.363 RESID 20 (Y): H 7.394 7.394 7.650 -0.256 RESID 21 (K): HA 3.740 3.740 3.836 -0.096 RESID 21 (K): H 8.432 8.432 8.374 0.058 RESID 22 (Q): HA 3.327 3.327 3.785 -0.458 RESID 22 (Q): H 7.914 7.914 7.276 0.638 RESID 23 (I): HA 3.160 3.160 3.564 -0.404 RESID 23 (I): H 8.338 8.338 8.327 0.011 RESID 24 (M): HA 4.151 4.151 3.909 0.242 RESID 24 (M): H 8.046 8.046 7.298 0.748 RESID 25 (Q): HA 3.848 3.848 3.848 -0.000 RESID 25 (Q): H 7.424 7.424 7.701 -0.277 RESID 26 (F): HA 3.645 3.645 3.779 -0.134 RESID 26 (F): H 7.785 7.785 7.654 0.131 RESID 27 (I): HA 3.764 3.764 3.726 0.038 RESID 27 (I): H 8.672 8.672 7.417 1.255 RESID 28 (G): H 8.049 8.049 7.866 0.183 RESID 29 (Q): HA 4.450 4.450 4.190 0.260 RESID 29 (Q): H 7.635 7.635 7.518 0.117 RESID 30 (G): H 8.013 8.013 7.883 0.130 RESID 31 (W): HA 4.742 4.742 4.808 -0.066 RESID 31 (W): H 8.397 8.397 7.992 0.405 RESID 32 (T): HA 4.519 4.519 4.345 0.174 RESID 32 (T): H 8.505 8.505 9.291 -0.786 RESID 33 (I): HA 3.877 3.877 3.849 0.028 RESID 33 (I): H 8.916 8.916 8.741 0.175 RESID 34 (D): HA 4.413 4.413 4.495 -0.082 RESID 34 (D): H 8.232 8.232 8.442 -0.210 RESID 35 (Q): HA 3.821 3.821 3.839 -0.018 RESID 35 (Q): H 7.726 7.726 7.523 0.203 RESID 36 (I): HA 3.794 3.794 3.815 -0.021 RESID 36 (I): H 8.490 8.490 7.654 0.836 RESID 37 (E): HA 4.033 4.033 4.155 -0.122 RESID 37 (E): H 9.179 9.179 7.868 1.311 RESID 38 (K): HA 3.972 3.972 4.278 -0.306 RESID 38 (K): H 8.045 8.045 8.199 -0.154 RESID 39 (W): HA 3.913 3.913 4.374 -0.461 RESID 39 (W): H 7.763 7.763 8.069 -0.306 RESID 40 (L): HA 3.669 3.669 4.029 -0.360 RESID 40 (L): H 9.110 9.110 8.250 0.860 RESID 41 (K): HA 4.233 4.233 4.090 0.143 RESID 41 (K): H 7.977 7.977 7.776 0.201 RESID 42 (R): HA 4.331 4.331 4.522 -0.191 RESID 42 (R): H 7.229 7.229 7.842 -0.613 N HA C CA CB H RESID 4 (I): ----- 0.020 ----- ----- ----- -0.197 RESID 5 (A): ----- -0.072 ----- ----- ----- -0.607 RESID 6 (K): ----- 0.067 ----- ----- ----- 0.065 RESID 7 (L): ----- 0.159 ----- ----- ----- 0.480 RESID 8 (V): ----- -0.496 ----- ----- ----- 0.522 RESID 9 (A): ----- 0.164 ----- ----- ----- -0.221 RESID 10 (K): ----- -0.091 ----- ----- ----- -0.187 RESID 11 (F): ----- 0.594 ----- ----- ----- 0.514 RESID 12 (G): ----- ----- ----- ----- ----- 1.365 RESID 13 (W): ----- 0.270 ----- ----- ----- 1.444 RESID 15 (F): ----- -0.240 ----- ----- ----- 0.408 RESID 16 (I): ----- -0.176 ----- ----- ----- -1.004 RESID 17 (K): ----- -0.667 ----- ----- ----- 0.916 RESID 18 (K): ----- -0.222 ----- ----- ----- -0.226 RESID 19 (F): ----- 0.428 ----- ----- ----- -0.276 RESID 20 (Y): ----- -0.363 ----- ----- ----- -0.256 RESID 21 (K): ----- -0.096 ----- ----- ----- 0.058 RESID 22 (Q): ----- -0.458 ----- ----- ----- 0.638 RESID 23 (I): ----- -0.404 ----- ----- ----- 0.011 RESID 24 (M): ----- 0.242 ----- ----- ----- 0.748 RESID 25 (Q): ----- -0.000 ----- ----- ----- -0.277 RESID 26 (F): ----- -0.134 ----- ----- ----- 0.131 RESID 27 (I): ----- 0.038 ----- ----- ----- 1.255 RESID 28 (G): ----- ----- ----- ----- ----- 0.183 RESID 29 (Q): ----- 0.260 ----- ----- ----- 0.117 RESID 30 (G): ----- ----- ----- ----- ----- 0.130 RESID 31 (W): ----- -0.066 ----- ----- ----- 0.405 RESID 32 (T): ----- 0.174 ----- ----- ----- -0.786 RESID 33 (I): ----- 0.028 ----- ----- ----- 0.175 RESID 34 (D): ----- -0.082 ----- ----- ----- -0.210 RESID 35 (Q): ----- -0.018 ----- ----- ----- 0.203 RESID 36 (I): ----- -0.021 ----- ----- ----- 0.836 RESID 37 (E): ----- -0.122 ----- ----- ----- 1.311 RESID 38 (K): ----- -0.306 ----- ----- ----- -0.154 RESID 39 (W): ----- -0.461 ----- ----- ----- -0.306 RESID 40 (L): ----- -0.360 ----- ----- ----- 0.860 RESID 41 (K): ----- 0.143 ----- ----- ----- 0.201 RESID 42 (R): ----- -0.191 ----- ----- ----- -0.613 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 41 Average Difference: 0.005 +/- 0.360 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: 0.614 ppm Count: 39 Average Difference: -0.197 +/- 0.589 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.337 -0.200 RESID 3 (A): H 8.198 8.198 8.463 -0.265 RESID 4 (I): HA 3.814 3.814 3.788 0.026 RESID 4 (I): H 7.957 7.957 8.197 -0.240 RESID 5 (A): HA 4.051 4.051 4.044 0.007 RESID 5 (A): H 7.984 7.984 7.753 0.231 RESID 6 (K): HA 4.110 4.110 4.014 0.096 RESID 6 (K): H 7.775 7.775 7.728 0.047 RESID 7 (L): HA 4.310 4.310 4.345 -0.035 RESID 7 (L): H 8.150 8.150 7.444 0.706 RESID 8 (V): HA 3.375 3.375 3.899 -0.524 RESID 8 (V): H 9.011 9.011 8.453 0.558 RESID 9 (A): HA 4.126 4.126 3.955 0.171 RESID 9 (A): H 7.843 7.843 7.614 0.229 RESID 10 (K): HA 4.133 4.133 4.304 -0.171 RESID 10 (K): H 7.176 7.176 7.196 -0.020 RESID 11 (F): HA 4.563 4.563 3.992 0.571 RESID 11 (F): H 8.434 8.434 7.800 0.634 RESID 12 (G): H 8.662 8.662 7.242 1.420 RESID 13 (W): HA 4.892 4.892 4.606 0.286 RESID 13 (W): H 9.269 9.269 7.836 1.433 RESID 15 (F): HA 4.293 4.293 4.641 -0.348 RESID 15 (F): H 8.104 8.104 7.552 0.552 RESID 16 (I): HA 3.746 3.746 4.036 -0.290 RESID 16 (I): H 7.629 7.629 8.777 -1.148 RESID 17 (K): HA 3.525 3.525 4.188 -0.663 RESID 17 (K): H 9.001 9.001 7.851 1.150 RESID 18 (K): HA 3.790 3.790 3.922 -0.132 RESID 18 (K): H 7.257 7.257 7.557 -0.300 RESID 19 (F): HA 5.041 5.041 4.848 0.193 RESID 19 (F): H 7.157 7.157 7.262 -0.105 RESID 20 (Y): HA 3.755 3.755 4.186 -0.431 RESID 20 (Y): H 7.394 7.394 7.720 -0.326 RESID 21 (K): HA 3.740 3.740 3.949 -0.209 RESID 21 (K): H 8.432 8.432 8.494 -0.062 RESID 22 (Q): HA 3.327 3.327 3.774 -0.447 RESID 22 (Q): H 7.914 7.914 7.387 0.527 RESID 23 (I): HA 3.160 3.160 3.659 -0.499 RESID 23 (I): H 8.338 8.338 8.609 -0.271 RESID 24 (M): HA 4.151 4.151 3.831 0.320 RESID 24 (M): H 8.046 8.046 7.349 0.697 RESID 25 (Q): HA 3.848 3.848 3.879 -0.031 RESID 25 (Q): H 7.424 7.424 7.166 0.258 RESID 26 (F): HA 3.645 3.645 3.687 -0.042 RESID 26 (F): H 7.785 7.785 7.801 -0.016 RESID 27 (I): HA 3.764 3.764 3.916 -0.152 RESID 27 (I): H 8.672 8.672 7.965 0.707 RESID 28 (G): H 8.049 8.049 7.923 0.126 RESID 29 (Q): HA 4.450 4.450 4.280 0.170 RESID 29 (Q): H 7.635 7.635 7.558 0.077 RESID 30 (G): H 8.013 8.013 7.830 0.183 RESID 31 (W): HA 4.742 4.742 4.727 0.015 RESID 31 (W): H 8.397 8.397 8.003 0.394 RESID 32 (T): HA 4.519 4.519 4.352 0.167 RESID 32 (T): H 8.505 8.505 8.139 0.366 RESID 33 (I): HA 3.877 3.877 3.862 0.015 RESID 33 (I): H 8.916 8.916 8.412 0.504 RESID 34 (D): HA 4.413 4.413 4.329 0.084 RESID 34 (D): H 8.232 8.232 8.278 -0.046 RESID 35 (Q): HA 3.821 3.821 3.854 -0.033 RESID 35 (Q): H 7.726 7.726 7.393 0.333 RESID 36 (I): HA 3.794 3.794 3.989 -0.195 RESID 36 (I): H 8.490 8.490 7.567 0.923 RESID 37 (E): HA 4.033 4.033 4.116 -0.083 RESID 37 (E): H 9.179 9.179 8.524 0.655 RESID 38 (K): HA 3.972 3.972 4.256 -0.284 RESID 38 (K): H 8.045 8.045 7.899 0.146 RESID 39 (W): HA 3.913 3.913 4.318 -0.405 RESID 39 (W): H 7.763 7.763 7.691 0.072 RESID 40 (L): HA 3.669 3.669 4.109 -0.440 RESID 40 (L): H 9.110 9.110 8.519 0.591 RESID 41 (K): HA 4.233 4.233 4.080 0.153 RESID 41 (K): H 7.977 7.977 7.763 0.214 RESID 42 (R): HA 4.331 4.331 4.138 0.193 RESID 42 (R): H 7.229 7.229 8.645 -1.416 N HA C CA CB H RESID 4 (I): ----- 0.026 ----- ----- ----- -0.240 RESID 5 (A): ----- 0.007 ----- ----- ----- 0.231 RESID 6 (K): ----- 0.096 ----- ----- ----- 0.047 RESID 7 (L): ----- -0.035 ----- ----- ----- 0.706 RESID 8 (V): ----- -0.524 ----- ----- ----- 0.558 RESID 9 (A): ----- 0.171 ----- ----- ----- 0.229 RESID 10 (K): ----- -0.171 ----- ----- ----- -0.020 RESID 11 (F): ----- 0.571 ----- ----- ----- 0.634 RESID 12 (G): ----- ----- ----- ----- ----- 1.420 RESID 13 (W): ----- 0.286 ----- ----- ----- 1.433 RESID 15 (F): ----- -0.348 ----- ----- ----- 0.552 RESID 16 (I): ----- -0.290 ----- ----- ----- -1.148 RESID 17 (K): ----- -0.663 ----- ----- ----- 1.150 RESID 18 (K): ----- -0.132 ----- ----- ----- -0.300 RESID 19 (F): ----- 0.193 ----- ----- ----- -0.105 RESID 20 (Y): ----- -0.431 ----- ----- ----- -0.326 RESID 21 (K): ----- -0.209 ----- ----- ----- -0.062 RESID 22 (Q): ----- -0.447 ----- ----- ----- 0.527 RESID 23 (I): ----- -0.499 ----- ----- ----- -0.271 RESID 24 (M): ----- 0.320 ----- ----- ----- 0.697 RESID 25 (Q): ----- -0.031 ----- ----- ----- 0.258 RESID 26 (F): ----- -0.042 ----- ----- ----- -0.016 RESID 27 (I): ----- -0.152 ----- ----- ----- 0.707 RESID 28 (G): ----- ----- ----- ----- ----- 0.126 RESID 29 (Q): ----- 0.170 ----- ----- ----- 0.077 RESID 30 (G): ----- ----- ----- ----- ----- 0.183 RESID 31 (W): ----- 0.015 ----- ----- ----- 0.394 RESID 32 (T): ----- 0.167 ----- ----- ----- 0.366 RESID 33 (I): ----- 0.015 ----- ----- ----- 0.504 RESID 34 (D): ----- 0.084 ----- ----- ----- -0.046 RESID 35 (Q): ----- -0.033 ----- ----- ----- 0.333 RESID 36 (I): ----- -0.195 ----- ----- ----- 0.923 RESID 37 (E): ----- -0.083 ----- ----- ----- 0.655 RESID 38 (K): ----- -0.284 ----- ----- ----- 0.146 RESID 39 (W): ----- -0.405 ----- ----- ----- 0.072 RESID 40 (L): ----- -0.440 ----- ----- ----- 0.591 RESID 41 (K): ----- 0.153 ----- ----- ----- 0.214 RESID 42 (R): ----- 0.193 ----- ----- ----- -1.416 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 41 Average Difference: 0.006 +/- 0.357 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: 0.610 ppm Count: 39 Average Difference: -0.244 +/- 0.566 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.137 4.137 4.766 -0.629 RESID 3 (A): H 8.198 8.198 8.289 -0.091 RESID 4 (I): HA 3.814 3.814 4.291 -0.477 RESID 4 (I): H 7.957 7.957 7.992 -0.035 RESID 5 (A): HA 4.051 4.051 4.377 -0.326 RESID 5 (A): H 7.984 7.984 8.110 -0.126 RESID 6 (K): HA 4.110 4.110 4.112 -0.002 RESID 6 (K): H 7.775 7.775 8.446 -0.671 RESID 7 (L): HA 4.310 4.310 4.344 -0.034 RESID 7 (L): H 8.150 8.150 7.540 0.610 RESID 8 (V): HA 3.375 3.375 3.845 -0.470 RESID 8 (V): H 9.011 9.011 7.909 1.102 RESID 9 (A): HA 4.126 4.126 3.933 0.193 RESID 9 (A): H 7.843 7.843 7.672 0.171 RESID 10 (K): HA 4.133 4.133 4.179 -0.046 RESID 10 (K): H 7.176 7.176 7.336 -0.160 RESID 11 (F): HA 4.563 4.563 3.908 0.655 RESID 11 (F): H 8.434 8.434 8.053 0.381 RESID 12 (G): H 8.662 8.662 7.365 1.297 RESID 13 (W): HA 4.892 4.892 4.600 0.292 RESID 13 (W): H 9.269 9.269 7.802 1.467 RESID 15 (F): HA 4.293 4.293 4.639 -0.346 RESID 15 (F): H 8.104 8.104 7.590 0.514 RESID 16 (I): HA 3.746 3.746 3.845 -0.099 RESID 16 (I): H 7.629 7.629 8.879 -1.250 RESID 17 (K): HA 3.525 3.525 4.087 -0.562 RESID 17 (K): H 9.001 9.001 7.932 1.069 RESID 18 (K): HA 3.790 3.790 3.922 -0.132 RESID 18 (K): H 7.257 7.257 7.630 -0.373 RESID 19 (F): HA 5.041 5.041 4.716 0.325 RESID 19 (F): H 7.157 7.157 7.655 -0.498 RESID 20 (Y): HA 3.755 3.755 4.248 -0.493 RESID 20 (Y): H 7.394 7.394 7.719 -0.325 RESID 21 (K): HA 3.740 3.740 3.913 -0.173 RESID 21 (K): H 8.432 8.432 8.387 0.045 RESID 22 (Q): HA 3.327 3.327 3.688 -0.361 RESID 22 (Q): H 7.914 7.914 7.525 0.389 RESID 23 (I): HA 3.160 3.160 3.694 -0.534 RESID 23 (I): H 8.338 8.338 8.054 0.284 RESID 24 (M): HA 4.151 4.151 3.940 0.211 RESID 24 (M): H 8.046 8.046 7.427 0.619 RESID 25 (Q): HA 3.848 3.848 3.905 -0.057 RESID 25 (Q): H 7.424 7.424 7.185 0.239 RESID 26 (F): HA 3.645 3.645 3.766 -0.121 RESID 26 (F): H 7.785 7.785 7.815 -0.030 RESID 27 (I): HA 3.764 3.764 3.906 -0.142 RESID 27 (I): H 8.672 8.672 8.051 0.621 RESID 28 (G): H 8.049 8.049 7.638 0.411 RESID 29 (Q): HA 4.450 4.450 4.294 0.156 RESID 29 (Q): H 7.635 7.635 7.673 -0.038 RESID 30 (G): H 8.013 8.013 7.668 0.345 RESID 31 (W): HA 4.742 4.742 4.709 0.033 RESID 31 (W): H 8.397 8.397 8.225 0.172 RESID 32 (T): HA 4.519 4.519 4.328 0.191 RESID 32 (T): H 8.505 8.505 7.984 0.521 RESID 33 (I): HA 3.877 3.877 3.966 -0.089 RESID 33 (I): H 8.916 8.916 8.478 0.438 RESID 34 (D): HA 4.413 4.413 4.589 -0.176 RESID 34 (D): H 8.232 8.232 8.059 0.173 RESID 35 (Q): HA 3.821 3.821 4.145 -0.324 RESID 35 (Q): H 7.726 7.726 7.501 0.225 RESID 36 (I): HA 3.794 3.794 3.893 -0.099 RESID 36 (I): H 8.490 8.490 7.592 0.898 RESID 37 (E): HA 4.033 4.033 4.235 -0.202 RESID 37 (E): H 9.179 9.179 7.966 1.213 RESID 38 (K): HA 3.972 3.972 4.306 -0.334 RESID 38 (K): H 8.045 8.045 8.167 -0.122 RESID 39 (W): HA 3.913 3.913 4.321 -0.408 RESID 39 (W): H 7.763 7.763 7.883 -0.120 RESID 40 (L): HA 3.669 3.669 4.119 -0.450 RESID 40 (L): H 9.110 9.110 8.350 0.760 RESID 41 (K): HA 4.233 4.233 4.105 0.128 RESID 41 (K): H 7.977 7.977 7.648 0.329 RESID 42 (R): HA 4.331 4.331 4.103 0.228 RESID 42 (R): H 7.229 7.229 7.605 -0.376 N HA C CA CB H RESID 4 (I): ----- -0.477 ----- ----- ----- -0.035 RESID 5 (A): ----- -0.326 ----- ----- ----- -0.126 RESID 6 (K): ----- -0.002 ----- ----- ----- -0.671 RESID 7 (L): ----- -0.034 ----- ----- ----- 0.610 RESID 8 (V): ----- -0.470 ----- ----- ----- 1.102 RESID 9 (A): ----- 0.193 ----- ----- ----- 0.171 RESID 10 (K): ----- -0.046 ----- ----- ----- -0.160 RESID 11 (F): ----- 0.655 ----- ----- ----- 0.381 RESID 12 (G): ----- ----- ----- ----- ----- 1.297 RESID 13 (W): ----- 0.292 ----- ----- ----- 1.467 RESID 15 (F): ----- -0.346 ----- ----- ----- 0.514 RESID 16 (I): ----- -0.099 ----- ----- ----- -1.250 RESID 17 (K): ----- -0.562 ----- ----- ----- 1.069 RESID 18 (K): ----- -0.132 ----- ----- ----- -0.373 RESID 19 (F): ----- 0.325 ----- ----- ----- -0.498 RESID 20 (Y): ----- -0.493 ----- ----- ----- -0.325 RESID 21 (K): ----- -0.173 ----- ----- ----- 0.045 RESID 22 (Q): ----- -0.361 ----- ----- ----- 0.389 RESID 23 (I): ----- -0.534 ----- ----- ----- 0.284 RESID 24 (M): ----- 0.211 ----- ----- ----- 0.619 RESID 25 (Q): ----- -0.057 ----- ----- ----- 0.239 RESID 26 (F): ----- -0.121 ----- ----- ----- -0.030 RESID 27 (I): ----- -0.142 ----- ----- ----- 0.621 RESID 28 (G): ----- ----- ----- ----- ----- 0.411 RESID 29 (Q): ----- 0.156 ----- ----- ----- -0.038 RESID 30 (G): ----- ----- ----- ----- ----- 0.345 RESID 31 (W): ----- 0.033 ----- ----- ----- 0.172 RESID 32 (T): ----- 0.191 ----- ----- ----- 0.521 RESID 33 (I): ----- -0.089 ----- ----- ----- 0.438 RESID 34 (D): ----- -0.176 ----- ----- ----- 0.173 RESID 35 (Q): ----- -0.324 ----- ----- ----- 0.225 RESID 36 (I): ----- -0.099 ----- ----- ----- 0.898 RESID 37 (E): ----- -0.202 ----- ----- ----- 1.213 RESID 38 (K): ----- -0.334 ----- ----- ----- -0.122 RESID 39 (W): ----- -0.408 ----- ----- ----- -0.120 RESID 40 (L): ----- -0.450 ----- ----- ----- 0.760 RESID 41 (K): ----- 0.128 ----- ----- ----- 0.329 RESID 42 (R): ----- 0.228 ----- ----- ----- -0.376 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 41 Average Difference: 0.045 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 39 Average Difference: -0.258 +/- 0.562 ppm