For BMRB entry 19094: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.571 -0.488 RESID 3 (A): H 8.198 8.198 7.888 0.310 RESID 4 (I): HA 3.690 3.690 4.049 -0.359 RESID 4 (I): H 7.934 7.934 8.107 -0.173 RESID 5 (A): HA 3.975 3.975 3.807 0.168 RESID 5 (A): H 7.981 7.981 8.354 -0.373 RESID 6 (K): HA 4.077 4.077 4.096 -0.019 RESID 6 (K): H 7.687 7.687 8.311 -0.624 RESID 7 (L): HA 4.157 4.157 4.508 -0.351 RESID 7 (L): H 8.110 8.110 7.971 0.139 RESID 8 (V): HA 3.115 3.115 3.489 -0.374 RESID 8 (V): H 8.862 8.862 7.267 1.595 RESID 9 (A): HA 4.057 4.057 3.975 0.082 RESID 9 (A): H 7.800 7.800 7.503 0.297 RESID 10 (K): HA 4.069 4.069 4.035 0.034 RESID 10 (K): H 7.166 7.166 7.718 -0.552 RESID 11 (F): HA 4.832 4.832 4.506 0.326 RESID 11 (F): H 8.462 8.462 8.116 0.346 RESID 12 (G): H 8.519 8.519 7.562 0.957 RESID 13 (W): HA 4.673 4.673 4.444 0.229 RESID 13 (W): H 9.113 9.113 8.802 0.311 RESID 14 (P): HA 4.132 4.132 4.451 -0.319 RESID 15 (I): HA 3.827 3.827 4.280 -0.453 RESID 15 (I): H 7.897 7.897 7.700 0.197 RESID 16 (V): HA 3.428 3.428 4.143 -0.715 RESID 16 (V): H 7.325 7.325 7.895 -0.570 RESID 17 (K): HA 3.838 3.838 4.489 -0.651 RESID 17 (K): H 9.075 9.075 7.899 1.176 RESID 18 (K): HA 3.878 3.878 4.165 -0.287 RESID 18 (K): H 7.667 7.667 8.350 -0.683 RESID 19 (Y): HA 5.216 5.216 4.782 0.434 RESID 19 (Y): H 7.424 7.424 7.998 -0.574 RESID 20 (Y): HA 3.841 3.841 4.231 -0.390 RESID 20 (Y): H 7.385 7.385 7.629 -0.244 RESID 21 (K): HA 3.754 3.754 4.063 -0.309 RESID 21 (K): H 8.440 8.440 8.365 0.075 RESID 22 (Q): HA 3.223 3.223 3.762 -0.539 RESID 22 (Q): H 7.899 7.899 7.356 0.543 RESID 23 (I): HA 3.067 3.067 3.289 -0.222 RESID 23 (I): H 8.416 8.416 8.250 0.166 RESID 24 (M): HA 4.142 4.142 4.015 0.127 RESID 24 (M): H 8.107 8.107 7.831 0.276 RESID 25 (Q): HA 3.834 3.834 3.961 -0.127 RESID 25 (Q): H 7.403 7.403 7.945 -0.542 RESID 26 (F): HA 3.604 3.604 4.063 -0.459 RESID 26 (F): H 7.835 7.835 7.393 0.442 RESID 27 (I): HA 3.770 3.770 3.723 0.047 RESID 27 (I): H 8.628 8.628 7.925 0.703 RESID 28 (G): H 8.135 8.135 7.771 0.364 RESID 29 (E): HA 4.444 4.444 4.477 -0.033 RESID 29 (E): H 7.680 7.680 8.183 -0.503 RESID 30 (G): H 8.040 8.040 7.988 0.052 RESID 31 (W): HA 4.446 4.446 4.518 -0.072 RESID 31 (W): H 8.399 8.399 8.074 0.325 RESID 32 (A): HA 4.428 4.428 4.812 -0.384 RESID 32 (A): H 8.457 8.457 7.997 0.460 RESID 33 (I): HA 3.942 3.942 4.106 -0.164 RESID 33 (I): H 8.883 8.883 8.516 0.367 RESID 34 (N): HA 4.433 4.433 4.776 -0.343 RESID 34 (N): H 8.706 8.706 8.473 0.233 RESID 35 (K): HA 4.130 4.130 4.438 -0.308 RESID 35 (K): H 7.248 7.248 7.528 -0.280 RESID 36 (I): HA 3.820 3.820 4.002 -0.182 RESID 36 (I): H 7.849 7.849 7.837 0.012 RESID 37 (I): HA 3.779 3.779 4.049 -0.270 RESID 37 (I): H 8.870 8.870 7.995 0.875 RESID 38 (D): HA 4.425 4.425 4.500 -0.075 RESID 38 (D): H 7.915 7.915 8.445 -0.530 RESID 39 (W): HA 4.116 4.116 4.322 -0.206 RESID 39 (W): H 8.000 8.000 8.297 -0.297 RESID 40 (I): HA 3.184 3.184 3.023 0.161 RESID 40 (I): H 9.071 9.071 8.415 0.656 RESID 41 (K): HA 3.909 3.909 4.087 -0.178 RESID 41 (K): H 8.604 8.604 7.960 0.644 RESID 42 (K): HA 4.080 4.080 4.046 0.034 RESID 42 (K): H 7.309 7.309 7.594 -0.285 RESID 43 (H): HA 4.292 4.292 4.214 0.078 RESID 43 (H): H 7.913 7.913 7.455 0.458 N HA C CA CB H RESID 4 (I): ----- -0.359 ----- ----- ----- -0.173 RESID 5 (A): ----- 0.168 ----- ----- ----- -0.373 RESID 6 (K): ----- -0.019 ----- ----- ----- -0.624 RESID 7 (L): ----- -0.351 ----- ----- ----- 0.139 RESID 8 (V): ----- -0.374 ----- ----- ----- 1.595 RESID 9 (A): ----- 0.082 ----- ----- ----- 0.297 RESID 10 (K): ----- 0.034 ----- ----- ----- -0.552 RESID 11 (F): ----- 0.326 ----- ----- ----- 0.346 RESID 12 (G): ----- ----- ----- ----- ----- 0.957 RESID 13 (W): ----- 0.229 ----- ----- ----- 0.311 RESID 14 (P): ----- -0.319 ----- ----- ----- ----- RESID 15 (I): ----- -0.453 ----- ----- ----- 0.197 RESID 16 (V): ----- -0.715 ----- ----- ----- -0.570 RESID 17 (K): ----- -0.651 ----- ----- ----- 1.176 RESID 18 (K): ----- -0.287 ----- ----- ----- -0.683 RESID 19 (Y): ----- 0.434 ----- ----- ----- -0.574 RESID 20 (Y): ----- -0.390 ----- ----- ----- -0.244 RESID 21 (K): ----- -0.309 ----- ----- ----- 0.075 RESID 22 (Q): ----- -0.539 ----- ----- ----- 0.543 RESID 23 (I): ----- -0.222 ----- ----- ----- 0.166 RESID 24 (M): ----- 0.127 ----- ----- ----- 0.276 RESID 25 (Q): ----- -0.127 ----- ----- ----- -0.542 RESID 26 (F): ----- -0.459 ----- ----- ----- 0.442 RESID 27 (I): ----- 0.047 ----- ----- ----- 0.703 RESID 28 (G): ----- ----- ----- ----- ----- 0.364 RESID 29 (E): ----- -0.033 ----- ----- ----- -0.503 RESID 30 (G): ----- ----- ----- ----- ----- 0.052 RESID 31 (W): ----- -0.072 ----- ----- ----- 0.325 RESID 32 (A): ----- -0.384 ----- ----- ----- 0.460 RESID 33 (I): ----- -0.164 ----- ----- ----- 0.367 RESID 34 (N): ----- -0.343 ----- ----- ----- 0.233 RESID 35 (K): ----- -0.308 ----- ----- ----- -0.280 RESID 36 (I): ----- -0.182 ----- ----- ----- 0.012 RESID 37 (I): ----- -0.270 ----- ----- ----- 0.875 RESID 38 (D): ----- -0.075 ----- ----- ----- -0.530 RESID 39 (W): ----- -0.206 ----- ----- ----- -0.297 RESID 40 (I): ----- 0.161 ----- ----- ----- 0.656 RESID 41 (K): ----- -0.178 ----- ----- ----- 0.644 RESID 42 (K): ----- 0.034 ----- ----- ----- -0.285 RESID 43 (H): ----- 0.078 ----- ----- ----- 0.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 43 Average Difference: 0.131 +/- 0.291 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: 0.547 ppm Count: 40 Average Difference: -0.144 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.554 -0.471 RESID 3 (A): H 8.198 8.198 8.357 -0.159 RESID 4 (I): HA 3.690 3.690 3.829 -0.139 RESID 4 (I): H 7.934 7.934 8.221 -0.287 RESID 5 (A): HA 3.975 3.975 3.736 0.239 RESID 5 (A): H 7.981 7.981 8.416 -0.435 RESID 6 (K): HA 4.077 4.077 4.037 0.040 RESID 6 (K): H 7.687 7.687 7.566 0.121 RESID 7 (L): HA 4.157 4.157 4.412 -0.255 RESID 7 (L): H 8.110 8.110 8.041 0.069 RESID 8 (V): HA 3.115 3.115 3.488 -0.373 RESID 8 (V): H 8.862 8.862 7.270 1.592 RESID 9 (A): HA 4.057 4.057 4.023 0.034 RESID 9 (A): H 7.800 7.800 7.670 0.130 RESID 10 (K): HA 4.069 4.069 4.050 0.019 RESID 10 (K): H 7.166 7.166 7.585 -0.419 RESID 11 (F): HA 4.832 4.832 4.640 0.192 RESID 11 (F): H 8.462 8.462 7.941 0.521 RESID 12 (G): H 8.519 8.519 7.567 0.952 RESID 13 (W): HA 4.673 4.673 4.424 0.249 RESID 13 (W): H 9.113 9.113 8.818 0.295 RESID 14 (P): HA 4.132 4.132 4.455 -0.323 RESID 15 (I): HA 3.827 3.827 4.274 -0.447 RESID 15 (I): H 7.897 7.897 7.764 0.133 RESID 16 (V): HA 3.428 3.428 4.106 -0.678 RESID 16 (V): H 7.325 7.325 7.917 -0.592 RESID 17 (K): HA 3.838 3.838 4.488 -0.650 RESID 17 (K): H 9.075 9.075 7.893 1.182 RESID 18 (K): HA 3.878 3.878 4.157 -0.279 RESID 18 (K): H 7.667 7.667 8.397 -0.730 RESID 19 (Y): HA 5.216 5.216 4.943 0.273 RESID 19 (Y): H 7.424 7.424 7.436 -0.012 RESID 20 (Y): HA 3.841 3.841 4.279 -0.438 RESID 20 (Y): H 7.385 7.385 7.659 -0.274 RESID 21 (K): HA 3.754 3.754 4.217 -0.463 RESID 21 (K): H 8.440 8.440 8.397 0.043 RESID 22 (Q): HA 3.223 3.223 3.664 -0.441 RESID 22 (Q): H 7.899 7.899 7.343 0.556 RESID 23 (I): HA 3.067 3.067 3.274 -0.207 RESID 23 (I): H 8.416 8.416 7.516 0.900 RESID 24 (M): HA 4.142 4.142 4.037 0.105 RESID 24 (M): H 8.107 8.107 7.935 0.172 RESID 25 (Q): HA 3.834 3.834 3.949 -0.115 RESID 25 (Q): H 7.403 7.403 7.862 -0.459 RESID 26 (F): HA 3.604 3.604 4.042 -0.438 RESID 26 (F): H 7.835 7.835 7.344 0.491 RESID 27 (I): HA 3.770 3.770 3.708 0.062 RESID 27 (I): H 8.628 8.628 7.912 0.716 RESID 28 (G): H 8.135 8.135 7.799 0.336 RESID 29 (E): HA 4.444 4.444 4.515 -0.071 RESID 29 (E): H 7.680 7.680 8.189 -0.509 RESID 30 (G): H 8.040 8.040 7.954 0.086 RESID 31 (W): HA 4.446 4.446 4.600 -0.154 RESID 31 (W): H 8.399 8.399 7.985 0.414 RESID 32 (A): HA 4.428 4.428 4.347 0.081 RESID 32 (A): H 8.457 8.457 8.057 0.400 RESID 33 (I): HA 3.942 3.942 4.259 -0.317 RESID 33 (I): H 8.883 8.883 8.436 0.447 RESID 34 (N): HA 4.433 4.433 4.867 -0.434 RESID 34 (N): H 8.706 8.706 8.165 0.541 RESID 35 (K): HA 4.130 4.130 4.458 -0.328 RESID 35 (K): H 7.248 7.248 8.011 -0.763 RESID 36 (I): HA 3.820 3.820 3.971 -0.151 RESID 36 (I): H 7.849 7.849 8.365 -0.516 RESID 37 (I): HA 3.779 3.779 4.012 -0.233 RESID 37 (I): H 8.870 8.870 7.882 0.988 RESID 38 (D): HA 4.425 4.425 4.497 -0.072 RESID 38 (D): H 7.915 7.915 7.954 -0.039 RESID 39 (W): HA 4.116 4.116 4.410 -0.294 RESID 39 (W): H 8.000 8.000 8.329 -0.329 RESID 40 (I): HA 3.184 3.184 3.042 0.142 RESID 40 (I): H 9.071 9.071 8.065 1.006 RESID 41 (K): HA 3.909 3.909 4.250 -0.341 RESID 41 (K): H 8.604 8.604 7.949 0.655 RESID 42 (K): HA 4.080 4.080 4.111 -0.031 RESID 42 (K): H 7.309 7.309 7.446 -0.137 RESID 43 (H): HA 4.292 4.292 4.150 0.142 RESID 43 (H): H 7.913 7.913 7.426 0.487 N HA C CA CB H RESID 4 (I): ----- -0.139 ----- ----- ----- -0.287 RESID 5 (A): ----- 0.239 ----- ----- ----- -0.435 RESID 6 (K): ----- 0.040 ----- ----- ----- 0.121 RESID 7 (L): ----- -0.255 ----- ----- ----- 0.069 RESID 8 (V): ----- -0.373 ----- ----- ----- 1.592 RESID 9 (A): ----- 0.034 ----- ----- ----- 0.130 RESID 10 (K): ----- 0.019 ----- ----- ----- -0.419 RESID 11 (F): ----- 0.192 ----- ----- ----- 0.521 RESID 12 (G): ----- ----- ----- ----- ----- 0.952 RESID 13 (W): ----- 0.249 ----- ----- ----- 0.295 RESID 14 (P): ----- -0.323 ----- ----- ----- ----- RESID 15 (I): ----- -0.447 ----- ----- ----- 0.133 RESID 16 (V): ----- -0.678 ----- ----- ----- -0.592 RESID 17 (K): ----- -0.650 ----- ----- ----- 1.182 RESID 18 (K): ----- -0.279 ----- ----- ----- -0.730 RESID 19 (Y): ----- 0.273 ----- ----- ----- -0.012 RESID 20 (Y): ----- -0.438 ----- ----- ----- -0.274 RESID 21 (K): ----- -0.463 ----- ----- ----- 0.043 RESID 22 (Q): ----- -0.441 ----- ----- ----- 0.556 RESID 23 (I): ----- -0.207 ----- ----- ----- 0.900 RESID 24 (M): ----- 0.105 ----- ----- ----- 0.172 RESID 25 (Q): ----- -0.115 ----- ----- ----- -0.459 RESID 26 (F): ----- -0.438 ----- ----- ----- 0.491 RESID 27 (I): ----- 0.062 ----- ----- ----- 0.716 RESID 28 (G): ----- ----- ----- ----- ----- 0.336 RESID 29 (E): ----- -0.071 ----- ----- ----- -0.509 RESID 30 (G): ----- ----- ----- ----- ----- 0.086 RESID 31 (W): ----- -0.154 ----- ----- ----- 0.414 RESID 32 (A): ----- 0.081 ----- ----- ----- 0.400 RESID 33 (I): ----- -0.317 ----- ----- ----- 0.447 RESID 34 (N): ----- -0.434 ----- ----- ----- 0.541 RESID 35 (K): ----- -0.328 ----- ----- ----- -0.763 RESID 36 (I): ----- -0.151 ----- ----- ----- -0.516 RESID 37 (I): ----- -0.233 ----- ----- ----- 0.988 RESID 38 (D): ----- -0.072 ----- ----- ----- -0.039 RESID 39 (W): ----- -0.294 ----- ----- ----- -0.329 RESID 40 (I): ----- 0.142 ----- ----- ----- 1.006 RESID 41 (K): ----- -0.341 ----- ----- ----- 0.655 RESID 42 (K): ----- -0.031 ----- ----- ----- -0.137 RESID 43 (H): ----- 0.142 ----- ----- ----- 0.487 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 43 Average Difference: 0.132 +/- 0.280 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: 0.584 ppm Count: 40 Average Difference: -0.189 +/- 0.559 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.503 -0.420 RESID 3 (A): H 8.198 8.198 8.071 0.127 RESID 4 (I): HA 3.690 3.690 4.236 -0.546 RESID 4 (I): H 7.934 7.934 7.906 0.028 RESID 5 (A): HA 3.975 3.975 3.850 0.125 RESID 5 (A): H 7.981 7.981 8.255 -0.274 RESID 6 (K): HA 4.077 4.077 4.080 -0.003 RESID 6 (K): H 7.687 7.687 7.980 -0.293 RESID 7 (L): HA 4.157 4.157 4.304 -0.147 RESID 7 (L): H 8.110 8.110 7.821 0.289 RESID 8 (V): HA 3.115 3.115 3.473 -0.358 RESID 8 (V): H 8.862 8.862 7.254 1.608 RESID 9 (A): HA 4.057 4.057 4.025 0.032 RESID 9 (A): H 7.800 7.800 7.526 0.274 RESID 10 (K): HA 4.069 4.069 4.046 0.023 RESID 10 (K): H 7.166 7.166 7.650 -0.484 RESID 11 (F): HA 4.832 4.832 4.744 0.088 RESID 11 (F): H 8.462 8.462 8.099 0.363 RESID 12 (G): H 8.519 8.519 7.553 0.966 RESID 13 (W): HA 4.673 4.673 4.419 0.254 RESID 13 (W): H 9.113 9.113 8.821 0.292 RESID 14 (P): HA 4.132 4.132 4.440 -0.308 RESID 15 (I): HA 3.827 3.827 4.228 -0.401 RESID 15 (I): H 7.897 7.897 7.736 0.161 RESID 16 (V): HA 3.428 3.428 4.081 -0.653 RESID 16 (V): H 7.325 7.325 7.985 -0.660 RESID 17 (K): HA 3.838 3.838 4.464 -0.626 RESID 17 (K): H 9.075 9.075 7.913 1.162 RESID 18 (K): HA 3.878 3.878 4.131 -0.253 RESID 18 (K): H 7.667 7.667 8.416 -0.749 RESID 19 (Y): HA 5.216 5.216 4.672 0.544 RESID 19 (Y): H 7.424 7.424 7.401 0.023 RESID 20 (Y): HA 3.841 3.841 4.275 -0.434 RESID 20 (Y): H 7.385 7.385 7.556 -0.171 RESID 21 (K): HA 3.754 3.754 4.135 -0.381 RESID 21 (K): H 8.440 8.440 8.270 0.170 RESID 22 (Q): HA 3.223 3.223 3.816 -0.593 RESID 22 (Q): H 7.899 7.899 7.396 0.503 RESID 23 (I): HA 3.067 3.067 3.303 -0.236 RESID 23 (I): H 8.416 8.416 7.967 0.449 RESID 24 (M): HA 4.142 4.142 4.032 0.110 RESID 24 (M): H 8.107 8.107 7.942 0.165 RESID 25 (Q): HA 3.834 3.834 3.978 -0.144 RESID 25 (Q): H 7.403 7.403 8.104 -0.701 RESID 26 (F): HA 3.604 3.604 4.091 -0.487 RESID 26 (F): H 7.835 7.835 7.433 0.402 RESID 27 (I): HA 3.770 3.770 3.739 0.031 RESID 27 (I): H 8.628 8.628 8.025 0.603 RESID 28 (G): H 8.135 8.135 7.737 0.398 RESID 29 (E): HA 4.444 4.444 4.456 -0.012 RESID 29 (E): H 7.680 7.680 8.257 -0.577 RESID 30 (G): H 8.040 8.040 7.939 0.101 RESID 31 (W): HA 4.446 4.446 4.456 -0.010 RESID 31 (W): H 8.399 8.399 7.878 0.521 RESID 32 (A): HA 4.428 4.428 4.457 -0.029 RESID 32 (A): H 8.457 8.457 8.076 0.381 RESID 33 (I): HA 3.942 3.942 4.181 -0.239 RESID 33 (I): H 8.883 8.883 8.443 0.440 RESID 34 (N): HA 4.433 4.433 4.743 -0.310 RESID 34 (N): H 8.706 8.706 8.295 0.411 RESID 35 (K): HA 4.130 4.130 4.034 0.096 RESID 35 (K): H 7.248 7.248 8.314 -1.066 RESID 36 (I): HA 3.820 3.820 4.097 -0.277 RESID 36 (I): H 7.849 7.849 8.269 -0.420 RESID 37 (I): HA 3.779 3.779 3.993 -0.214 RESID 37 (I): H 8.870 8.870 7.743 1.127 RESID 38 (D): HA 4.425 4.425 4.506 -0.081 RESID 38 (D): H 7.915 7.915 8.439 -0.524 RESID 39 (W): HA 4.116 4.116 4.508 -0.392 RESID 39 (W): H 8.000 8.000 8.113 -0.113 RESID 40 (I): HA 3.184 3.184 3.075 0.109 RESID 40 (I): H 9.071 9.071 8.444 0.627 RESID 41 (K): HA 3.909 3.909 4.055 -0.146 RESID 41 (K): H 8.604 8.604 7.802 0.802 RESID 42 (K): HA 4.080 4.080 4.003 0.077 RESID 42 (K): H 7.309 7.309 7.684 -0.375 RESID 43 (H): HA 4.292 4.292 4.285 0.007 RESID 43 (H): H 7.913 7.913 7.455 0.458 N HA C CA CB H RESID 4 (I): ----- -0.546 ----- ----- ----- 0.028 RESID 5 (A): ----- 0.125 ----- ----- ----- -0.274 RESID 6 (K): ----- -0.003 ----- ----- ----- -0.293 RESID 7 (L): ----- -0.147 ----- ----- ----- 0.289 RESID 8 (V): ----- -0.358 ----- ----- ----- 1.608 RESID 9 (A): ----- 0.032 ----- ----- ----- 0.274 RESID 10 (K): ----- 0.023 ----- ----- ----- -0.484 RESID 11 (F): ----- 0.088 ----- ----- ----- 0.363 RESID 12 (G): ----- ----- ----- ----- ----- 0.966 RESID 13 (W): ----- 0.254 ----- ----- ----- 0.292 RESID 14 (P): ----- -0.308 ----- ----- ----- ----- RESID 15 (I): ----- -0.401 ----- ----- ----- 0.161 RESID 16 (V): ----- -0.653 ----- ----- ----- -0.660 RESID 17 (K): ----- -0.626 ----- ----- ----- 1.162 RESID 18 (K): ----- -0.253 ----- ----- ----- -0.749 RESID 19 (Y): ----- 0.544 ----- ----- ----- 0.023 RESID 20 (Y): ----- -0.434 ----- ----- ----- -0.171 RESID 21 (K): ----- -0.381 ----- ----- ----- 0.170 RESID 22 (Q): ----- -0.593 ----- ----- ----- 0.503 RESID 23 (I): ----- -0.236 ----- ----- ----- 0.449 RESID 24 (M): ----- 0.110 ----- ----- ----- 0.165 RESID 25 (Q): ----- -0.144 ----- ----- ----- -0.701 RESID 26 (F): ----- -0.487 ----- ----- ----- 0.402 RESID 27 (I): ----- 0.031 ----- ----- ----- 0.603 RESID 28 (G): ----- ----- ----- ----- ----- 0.398 RESID 29 (E): ----- -0.012 ----- ----- ----- -0.577 RESID 30 (G): ----- ----- ----- ----- ----- 0.101 RESID 31 (W): ----- -0.010 ----- ----- ----- 0.521 RESID 32 (A): ----- -0.029 ----- ----- ----- 0.381 RESID 33 (I): ----- -0.239 ----- ----- ----- 0.440 RESID 34 (N): ----- -0.310 ----- ----- ----- 0.411 RESID 35 (K): ----- 0.096 ----- ----- ----- -1.066 RESID 36 (I): ----- -0.277 ----- ----- ----- -0.420 RESID 37 (I): ----- -0.214 ----- ----- ----- 1.127 RESID 38 (D): ----- -0.081 ----- ----- ----- -0.524 RESID 39 (W): ----- -0.392 ----- ----- ----- -0.113 RESID 40 (I): ----- 0.109 ----- ----- ----- 0.627 RESID 41 (K): ----- -0.146 ----- ----- ----- 0.802 RESID 42 (K): ----- 0.077 ----- ----- ----- -0.375 RESID 43 (H): ----- 0.007 ----- ----- ----- 0.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 43 Average Difference: 0.124 +/- 0.287 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: 0.587 ppm Count: 40 Average Difference: -0.161 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.767 -0.684 RESID 3 (A): H 8.198 8.198 8.161 0.037 RESID 4 (I): HA 3.690 3.690 4.312 -0.622 RESID 4 (I): H 7.934 7.934 7.958 -0.024 RESID 5 (A): HA 3.975 3.975 3.835 0.140 RESID 5 (A): H 7.981 7.981 8.318 -0.337 RESID 6 (K): HA 4.077 4.077 4.082 -0.005 RESID 6 (K): H 7.687 7.687 8.317 -0.630 RESID 7 (L): HA 4.157 4.157 4.380 -0.223 RESID 7 (L): H 8.110 8.110 7.832 0.278 RESID 8 (V): HA 3.115 3.115 3.432 -0.317 RESID 8 (V): H 8.862 8.862 7.209 1.653 RESID 9 (A): HA 4.057 4.057 3.965 0.092 RESID 9 (A): H 7.800 7.800 7.529 0.271 RESID 10 (K): HA 4.069 4.069 4.056 0.013 RESID 10 (K): H 7.166 7.166 7.686 -0.520 RESID 11 (F): HA 4.832 4.832 4.444 0.388 RESID 11 (F): H 8.462 8.462 8.191 0.271 RESID 12 (G): H 8.519 8.519 7.551 0.968 RESID 13 (W): HA 4.673 4.673 4.399 0.274 RESID 13 (W): H 9.113 9.113 8.800 0.313 RESID 14 (P): HA 4.132 4.132 4.431 -0.299 RESID 15 (I): HA 3.827 3.827 4.296 -0.469 RESID 15 (I): H 7.897 7.897 7.764 0.133 RESID 16 (V): HA 3.428 3.428 4.156 -0.728 RESID 16 (V): H 7.325 7.325 8.027 -0.702 RESID 17 (K): HA 3.838 3.838 4.234 -0.396 RESID 17 (K): H 9.075 9.075 7.949 1.126 RESID 18 (K): HA 3.878 3.878 4.212 -0.334 RESID 18 (K): H 7.667 7.667 8.322 -0.655 RESID 19 (Y): HA 5.216 5.216 4.687 0.529 RESID 19 (Y): H 7.424 7.424 8.028 -0.604 RESID 20 (Y): HA 3.841 3.841 4.217 -0.376 RESID 20 (Y): H 7.385 7.385 7.850 -0.465 RESID 21 (K): HA 3.754 3.754 3.772 -0.018 RESID 21 (K): H 8.440 8.440 8.411 0.029 RESID 22 (Q): HA 3.223 3.223 3.709 -0.486 RESID 22 (Q): H 7.899 7.899 7.203 0.696 RESID 23 (I): HA 3.067 3.067 3.313 -0.246 RESID 23 (I): H 8.416 8.416 8.032 0.384 RESID 24 (M): HA 4.142 4.142 3.917 0.225 RESID 24 (M): H 8.107 8.107 7.487 0.620 RESID 25 (Q): HA 3.834 3.834 3.871 -0.037 RESID 25 (Q): H 7.403 7.403 7.856 -0.453 RESID 26 (F): HA 3.604 3.604 4.067 -0.463 RESID 26 (F): H 7.835 7.835 7.402 0.433 RESID 27 (I): HA 3.770 3.770 3.682 0.088 RESID 27 (I): H 8.628 8.628 7.836 0.792 RESID 28 (G): H 8.135 8.135 7.709 0.426 RESID 29 (E): HA 4.444 4.444 4.470 -0.026 RESID 29 (E): H 7.680 7.680 8.189 -0.509 RESID 30 (G): H 8.040 8.040 7.994 0.046 RESID 31 (W): HA 4.446 4.446 4.591 -0.145 RESID 31 (W): H 8.399 8.399 7.987 0.412 RESID 32 (A): HA 4.428 4.428 4.424 0.004 RESID 32 (A): H 8.457 8.457 8.111 0.346 RESID 33 (I): HA 3.942 3.942 4.359 -0.417 RESID 33 (I): H 8.883 8.883 8.335 0.548 RESID 34 (N): HA 4.433 4.433 4.942 -0.509 RESID 34 (N): H 8.706 8.706 8.431 0.275 RESID 35 (K): HA 4.130 4.130 4.445 -0.315 RESID 35 (K): H 7.248 7.248 8.162 -0.914 RESID 36 (I): HA 3.820 3.820 3.939 -0.119 RESID 36 (I): H 7.849 7.849 8.340 -0.491 RESID 37 (I): HA 3.779 3.779 4.061 -0.282 RESID 37 (I): H 8.870 8.870 7.891 0.979 RESID 38 (D): HA 4.425 4.425 4.498 -0.073 RESID 38 (D): H 7.915 7.915 7.957 -0.042 RESID 39 (W): HA 4.116 4.116 4.363 -0.247 RESID 39 (W): H 8.000 8.000 8.451 -0.451 RESID 40 (I): HA 3.184 3.184 3.091 0.093 RESID 40 (I): H 9.071 9.071 8.076 0.995 RESID 41 (K): HA 3.909 3.909 4.241 -0.332 RESID 41 (K): H 8.604 8.604 7.965 0.639 RESID 42 (K): HA 4.080 4.080 4.167 -0.087 RESID 42 (K): H 7.309 7.309 7.754 -0.445 RESID 43 (H): HA 4.292 4.292 4.259 0.033 RESID 43 (H): H 7.913 7.913 7.366 0.547 N HA C CA CB H RESID 4 (I): ----- -0.622 ----- ----- ----- -0.024 RESID 5 (A): ----- 0.140 ----- ----- ----- -0.337 RESID 6 (K): ----- -0.005 ----- ----- ----- -0.630 RESID 7 (L): ----- -0.223 ----- ----- ----- 0.278 RESID 8 (V): ----- -0.317 ----- ----- ----- 1.653 RESID 9 (A): ----- 0.092 ----- ----- ----- 0.271 RESID 10 (K): ----- 0.013 ----- ----- ----- -0.520 RESID 11 (F): ----- 0.388 ----- ----- ----- 0.271 RESID 12 (G): ----- ----- ----- ----- ----- 0.968 RESID 13 (W): ----- 0.274 ----- ----- ----- 0.313 RESID 14 (P): ----- -0.299 ----- ----- ----- ----- RESID 15 (I): ----- -0.469 ----- ----- ----- 0.133 RESID 16 (V): ----- -0.728 ----- ----- ----- -0.702 RESID 17 (K): ----- -0.396 ----- ----- ----- 1.126 RESID 18 (K): ----- -0.334 ----- ----- ----- -0.655 RESID 19 (Y): ----- 0.529 ----- ----- ----- -0.604 RESID 20 (Y): ----- -0.376 ----- ----- ----- -0.465 RESID 21 (K): ----- -0.018 ----- ----- ----- 0.029 RESID 22 (Q): ----- -0.486 ----- ----- ----- 0.696 RESID 23 (I): ----- -0.246 ----- ----- ----- 0.384 RESID 24 (M): ----- 0.225 ----- ----- ----- 0.620 RESID 25 (Q): ----- -0.037 ----- ----- ----- -0.453 RESID 26 (F): ----- -0.463 ----- ----- ----- 0.433 RESID 27 (I): ----- 0.088 ----- ----- ----- 0.792 RESID 28 (G): ----- ----- ----- ----- ----- 0.426 RESID 29 (E): ----- -0.026 ----- ----- ----- -0.509 RESID 30 (G): ----- ----- ----- ----- ----- 0.046 RESID 31 (W): ----- -0.145 ----- ----- ----- 0.412 RESID 32 (A): ----- 0.004 ----- ----- ----- 0.346 RESID 33 (I): ----- -0.417 ----- ----- ----- 0.548 RESID 34 (N): ----- -0.509 ----- ----- ----- 0.275 RESID 35 (K): ----- -0.315 ----- ----- ----- -0.914 RESID 36 (I): ----- -0.119 ----- ----- ----- -0.491 RESID 37 (I): ----- -0.282 ----- ----- ----- 0.979 RESID 38 (D): ----- -0.073 ----- ----- ----- -0.042 RESID 39 (W): ----- -0.247 ----- ----- ----- -0.451 RESID 40 (I): ----- 0.093 ----- ----- ----- 0.995 RESID 41 (K): ----- -0.332 ----- ----- ----- 0.639 RESID 42 (K): ----- -0.087 ----- ----- ----- -0.445 RESID 43 (H): ----- 0.033 ----- ----- ----- 0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 43 Average Difference: 0.127 +/- 0.310 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: 0.609 ppm Count: 40 Average Difference: -0.149 +/- 0.598 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.698 -0.615 RESID 3 (A): H 8.198 8.198 8.178 0.020 RESID 4 (I): HA 3.690 3.690 3.913 -0.223 RESID 4 (I): H 7.934 7.934 8.293 -0.359 RESID 5 (A): HA 3.975 3.975 3.719 0.256 RESID 5 (A): H 7.981 7.981 8.365 -0.384 RESID 6 (K): HA 4.077 4.077 4.010 0.067 RESID 6 (K): H 7.687 7.687 7.622 0.065 RESID 7 (L): HA 4.157 4.157 4.334 -0.177 RESID 7 (L): H 8.110 8.110 7.670 0.440 RESID 8 (V): HA 3.115 3.115 3.497 -0.382 RESID 8 (V): H 8.862 8.862 7.225 1.637 RESID 9 (A): HA 4.057 4.057 4.105 -0.048 RESID 9 (A): H 7.800 7.800 7.653 0.147 RESID 10 (K): HA 4.069 4.069 4.074 -0.005 RESID 10 (K): H 7.166 7.166 7.701 -0.535 RESID 11 (F): HA 4.832 4.832 4.753 0.079 RESID 11 (F): H 8.462 8.462 8.070 0.392 RESID 12 (G): H 8.519 8.519 7.571 0.948 RESID 13 (W): HA 4.673 4.673 4.416 0.257 RESID 13 (W): H 9.113 9.113 8.852 0.261 RESID 14 (P): HA 4.132 4.132 4.456 -0.324 RESID 15 (I): HA 3.827 3.827 4.274 -0.447 RESID 15 (I): H 7.897 7.897 7.760 0.137 RESID 16 (V): HA 3.428 3.428 4.072 -0.644 RESID 16 (V): H 7.325 7.325 7.941 -0.616 RESID 17 (K): HA 3.838 3.838 4.455 -0.617 RESID 17 (K): H 9.075 9.075 7.837 1.238 RESID 18 (K): HA 3.878 3.878 4.134 -0.256 RESID 18 (K): H 7.667 7.667 8.362 -0.695 RESID 19 (Y): HA 5.216 5.216 5.016 0.200 RESID 19 (Y): H 7.424 7.424 7.956 -0.532 RESID 20 (Y): HA 3.841 3.841 4.329 -0.488 RESID 20 (Y): H 7.385 7.385 7.471 -0.086 RESID 21 (K): HA 3.754 3.754 4.312 -0.558 RESID 21 (K): H 8.440 8.440 8.415 0.025 RESID 22 (Q): HA 3.223 3.223 3.884 -0.661 RESID 22 (Q): H 7.899 7.899 7.527 0.371 RESID 23 (I): HA 3.067 3.067 3.294 -0.227 RESID 23 (I): H 8.416 8.416 7.841 0.575 RESID 24 (M): HA 4.142 4.142 4.064 0.078 RESID 24 (M): H 8.107 8.107 7.988 0.119 RESID 25 (Q): HA 3.834 3.834 3.988 -0.154 RESID 25 (Q): H 7.403 7.403 7.990 -0.587 RESID 26 (F): HA 3.604 3.604 4.077 -0.473 RESID 26 (F): H 7.835 7.835 7.411 0.424 RESID 27 (I): HA 3.770 3.770 3.821 -0.051 RESID 27 (I): H 8.628 8.628 7.831 0.797 RESID 28 (G): H 8.135 8.135 7.889 0.246 RESID 29 (E): HA 4.444 4.444 4.533 -0.089 RESID 29 (E): H 7.680 7.680 8.227 -0.547 RESID 30 (G): H 8.040 8.040 7.948 0.092 RESID 31 (W): HA 4.446 4.446 4.848 -0.402 RESID 31 (W): H 8.399 8.399 8.127 0.272 RESID 32 (A): HA 4.428 4.428 4.691 -0.263 RESID 32 (A): H 8.457 8.457 8.179 0.278 RESID 33 (I): HA 3.942 3.942 4.113 -0.171 RESID 33 (I): H 8.883 8.883 8.458 0.425 RESID 34 (N): HA 4.433 4.433 4.918 -0.485 RESID 34 (N): H 8.706 8.706 8.572 0.134 RESID 35 (K): HA 4.130 4.130 4.570 -0.440 RESID 35 (K): H 7.248 7.248 7.483 -0.235 RESID 36 (I): HA 3.820 3.820 3.867 -0.047 RESID 36 (I): H 7.849 7.849 7.816 0.033 RESID 37 (I): HA 3.779 3.779 3.964 -0.185 RESID 37 (I): H 8.870 8.870 7.971 0.899 RESID 38 (D): HA 4.425 4.425 4.479 -0.054 RESID 38 (D): H 7.915 7.915 8.269 -0.354 RESID 39 (W): HA 4.116 4.116 4.309 -0.193 RESID 39 (W): H 8.000 8.000 8.701 -0.701 RESID 40 (I): HA 3.184 3.184 3.228 -0.044 RESID 40 (I): H 9.071 9.071 7.518 1.553 RESID 41 (K): HA 3.909 3.909 4.298 -0.389 RESID 41 (K): H 8.604 8.604 7.937 0.667 RESID 42 (K): HA 4.080 4.080 4.235 -0.155 RESID 42 (K): H 7.309 7.309 7.975 -0.666 RESID 43 (H): HA 4.292 4.292 4.253 0.039 RESID 43 (H): H 7.913 7.913 7.474 0.439 N HA C CA CB H RESID 4 (I): ----- -0.223 ----- ----- ----- -0.359 RESID 5 (A): ----- 0.256 ----- ----- ----- -0.384 RESID 6 (K): ----- 0.067 ----- ----- ----- 0.065 RESID 7 (L): ----- -0.177 ----- ----- ----- 0.440 RESID 8 (V): ----- -0.382 ----- ----- ----- 1.637 RESID 9 (A): ----- -0.048 ----- ----- ----- 0.147 RESID 10 (K): ----- -0.005 ----- ----- ----- -0.535 RESID 11 (F): ----- 0.079 ----- ----- ----- 0.392 RESID 12 (G): ----- ----- ----- ----- ----- 0.948 RESID 13 (W): ----- 0.257 ----- ----- ----- 0.261 RESID 14 (P): ----- -0.324 ----- ----- ----- ----- RESID 15 (I): ----- -0.447 ----- ----- ----- 0.137 RESID 16 (V): ----- -0.644 ----- ----- ----- -0.616 RESID 17 (K): ----- -0.617 ----- ----- ----- 1.238 RESID 18 (K): ----- -0.256 ----- ----- ----- -0.695 RESID 19 (Y): ----- 0.200 ----- ----- ----- -0.532 RESID 20 (Y): ----- -0.488 ----- ----- ----- -0.086 RESID 21 (K): ----- -0.558 ----- ----- ----- 0.025 RESID 22 (Q): ----- -0.661 ----- ----- ----- 0.371 RESID 23 (I): ----- -0.227 ----- ----- ----- 0.575 RESID 24 (M): ----- 0.078 ----- ----- ----- 0.119 RESID 25 (Q): ----- -0.154 ----- ----- ----- -0.587 RESID 26 (F): ----- -0.473 ----- ----- ----- 0.424 RESID 27 (I): ----- -0.051 ----- ----- ----- 0.797 RESID 28 (G): ----- ----- ----- ----- ----- 0.246 RESID 29 (E): ----- -0.089 ----- ----- ----- -0.547 RESID 30 (G): ----- ----- ----- ----- ----- 0.092 RESID 31 (W): ----- -0.402 ----- ----- ----- 0.272 RESID 32 (A): ----- -0.263 ----- ----- ----- 0.278 RESID 33 (I): ----- -0.171 ----- ----- ----- 0.425 RESID 34 (N): ----- -0.485 ----- ----- ----- 0.134 RESID 35 (K): ----- -0.440 ----- ----- ----- -0.235 RESID 36 (I): ----- -0.047 ----- ----- ----- 0.033 RESID 37 (I): ----- -0.185 ----- ----- ----- 0.899 RESID 38 (D): ----- -0.054 ----- ----- ----- -0.354 RESID 39 (W): ----- -0.193 ----- ----- ----- -0.701 RESID 40 (I): ----- -0.044 ----- ----- ----- 1.553 RESID 41 (K): ----- -0.389 ----- ----- ----- 0.667 RESID 42 (K): ----- -0.155 ----- ----- ----- -0.666 RESID 43 (H): ----- 0.039 ----- ----- ----- 0.439 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 43 Average Difference: 0.176 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 40 Average Difference: -0.158 +/- 0.591 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.520 -0.437 RESID 3 (A): H 8.198 8.198 8.133 0.065 RESID 4 (I): HA 3.690 3.690 3.888 -0.198 RESID 4 (I): H 7.934 7.934 8.148 -0.214 RESID 5 (A): HA 3.975 3.975 3.764 0.211 RESID 5 (A): H 7.981 7.981 8.293 -0.312 RESID 6 (K): HA 4.077 4.077 4.011 0.066 RESID 6 (K): H 7.687 7.687 7.584 0.103 RESID 7 (L): HA 4.157 4.157 4.432 -0.275 RESID 7 (L): H 8.110 8.110 7.727 0.383 RESID 8 (V): HA 3.115 3.115 3.560 -0.445 RESID 8 (V): H 8.862 8.862 7.220 1.642 RESID 9 (A): HA 4.057 4.057 4.242 -0.185 RESID 9 (A): H 7.800 7.800 7.718 0.082 RESID 10 (K): HA 4.069 4.069 4.259 -0.190 RESID 10 (K): H 7.166 7.166 7.569 -0.403 RESID 11 (F): HA 4.832 4.832 4.757 0.075 RESID 11 (F): H 8.462 8.462 8.296 0.166 RESID 12 (G): H 8.519 8.519 7.538 0.981 RESID 13 (W): HA 4.673 4.673 4.402 0.271 RESID 13 (W): H 9.113 9.113 8.916 0.197 RESID 14 (P): HA 4.132 4.132 4.456 -0.324 RESID 15 (I): HA 3.827 3.827 4.298 -0.471 RESID 15 (I): H 7.897 7.897 7.823 0.074 RESID 16 (V): HA 3.428 3.428 4.174 -0.746 RESID 16 (V): H 7.325 7.325 8.119 -0.794 RESID 17 (K): HA 3.838 3.838 4.410 -0.572 RESID 17 (K): H 9.075 9.075 8.174 0.901 RESID 18 (K): HA 3.878 3.878 4.109 -0.231 RESID 18 (K): H 7.667 7.667 8.392 -0.725 RESID 19 (Y): HA 5.216 5.216 4.800 0.416 RESID 19 (Y): H 7.424 7.424 7.606 -0.182 RESID 20 (Y): HA 3.841 3.841 4.130 -0.289 RESID 20 (Y): H 7.385 7.385 7.390 -0.005 RESID 21 (K): HA 3.754 3.754 4.007 -0.253 RESID 21 (K): H 8.440 8.440 8.328 0.112 RESID 22 (Q): HA 3.223 3.223 3.736 -0.513 RESID 22 (Q): H 7.899 7.899 7.543 0.356 RESID 23 (I): HA 3.067 3.067 3.282 -0.215 RESID 23 (I): H 8.416 8.416 8.139 0.277 RESID 24 (M): HA 4.142 4.142 3.964 0.178 RESID 24 (M): H 8.107 8.107 7.706 0.401 RESID 25 (Q): HA 3.834 3.834 3.945 -0.111 RESID 25 (Q): H 7.403 7.403 7.806 -0.403 RESID 26 (F): HA 3.604 3.604 4.061 -0.457 RESID 26 (F): H 7.835 7.835 7.362 0.473 RESID 27 (I): HA 3.770 3.770 3.696 0.074 RESID 27 (I): H 8.628 8.628 8.066 0.562 RESID 28 (G): H 8.135 8.135 7.776 0.359 RESID 29 (E): HA 4.444 4.444 4.489 -0.045 RESID 29 (E): H 7.680 7.680 8.273 -0.593 RESID 30 (G): H 8.040 8.040 7.971 0.069 RESID 31 (W): HA 4.446 4.446 4.440 0.006 RESID 31 (W): H 8.399 8.399 7.917 0.482 RESID 32 (A): HA 4.428 4.428 4.339 0.089 RESID 32 (A): H 8.457 8.457 8.105 0.352 RESID 33 (I): HA 3.942 3.942 4.301 -0.359 RESID 33 (I): H 8.883 8.883 8.317 0.566 RESID 34 (N): HA 4.433 4.433 4.977 -0.544 RESID 34 (N): H 8.706 8.706 8.428 0.278 RESID 35 (K): HA 4.130 4.130 4.763 -0.633 RESID 35 (K): H 7.248 7.248 7.992 -0.744 RESID 36 (I): HA 3.820 3.820 3.896 -0.076 RESID 36 (I): H 7.849 7.849 8.344 -0.495 RESID 37 (I): HA 3.779 3.779 3.927 -0.148 RESID 37 (I): H 8.870 8.870 7.682 1.188 RESID 38 (D): HA 4.425 4.425 4.402 0.023 RESID 38 (D): H 7.915 7.915 7.970 -0.055 RESID 39 (W): HA 4.116 4.116 4.317 -0.201 RESID 39 (W): H 8.000 8.000 8.256 -0.256 RESID 40 (I): HA 3.184 3.184 3.088 0.096 RESID 40 (I): H 9.071 9.071 7.870 1.201 RESID 41 (K): HA 3.909 3.909 4.263 -0.353 RESID 41 (K): H 8.604 8.604 8.096 0.508 RESID 42 (K): HA 4.080 4.080 4.095 -0.015 RESID 42 (K): H 7.309 7.309 7.907 -0.598 RESID 43 (H): HA 4.292 4.292 4.185 0.107 RESID 43 (H): H 7.913 7.913 7.356 0.557 N HA C CA CB H RESID 4 (I): ----- -0.198 ----- ----- ----- -0.214 RESID 5 (A): ----- 0.211 ----- ----- ----- -0.312 RESID 6 (K): ----- 0.066 ----- ----- ----- 0.103 RESID 7 (L): ----- -0.275 ----- ----- ----- 0.383 RESID 8 (V): ----- -0.445 ----- ----- ----- 1.642 RESID 9 (A): ----- -0.185 ----- ----- ----- 0.082 RESID 10 (K): ----- -0.190 ----- ----- ----- -0.403 RESID 11 (F): ----- 0.075 ----- ----- ----- 0.166 RESID 12 (G): ----- ----- ----- ----- ----- 0.981 RESID 13 (W): ----- 0.271 ----- ----- ----- 0.197 RESID 14 (P): ----- -0.324 ----- ----- ----- ----- RESID 15 (I): ----- -0.471 ----- ----- ----- 0.074 RESID 16 (V): ----- -0.746 ----- ----- ----- -0.794 RESID 17 (K): ----- -0.572 ----- ----- ----- 0.901 RESID 18 (K): ----- -0.231 ----- ----- ----- -0.725 RESID 19 (Y): ----- 0.416 ----- ----- ----- -0.182 RESID 20 (Y): ----- -0.289 ----- ----- ----- -0.005 RESID 21 (K): ----- -0.253 ----- ----- ----- 0.112 RESID 22 (Q): ----- -0.513 ----- ----- ----- 0.356 RESID 23 (I): ----- -0.215 ----- ----- ----- 0.277 RESID 24 (M): ----- 0.178 ----- ----- ----- 0.401 RESID 25 (Q): ----- -0.111 ----- ----- ----- -0.403 RESID 26 (F): ----- -0.457 ----- ----- ----- 0.473 RESID 27 (I): ----- 0.074 ----- ----- ----- 0.562 RESID 28 (G): ----- ----- ----- ----- ----- 0.359 RESID 29 (E): ----- -0.045 ----- ----- ----- -0.593 RESID 30 (G): ----- ----- ----- ----- ----- 0.069 RESID 31 (W): ----- 0.006 ----- ----- ----- 0.482 RESID 32 (A): ----- 0.089 ----- ----- ----- 0.352 RESID 33 (I): ----- -0.359 ----- ----- ----- 0.566 RESID 34 (N): ----- -0.544 ----- ----- ----- 0.278 RESID 35 (K): ----- -0.633 ----- ----- ----- -0.744 RESID 36 (I): ----- -0.076 ----- ----- ----- -0.495 RESID 37 (I): ----- -0.148 ----- ----- ----- 1.188 RESID 38 (D): ----- 0.023 ----- ----- ----- -0.055 RESID 39 (W): ----- -0.201 ----- ----- ----- -0.256 RESID 40 (I): ----- 0.096 ----- ----- ----- 1.201 RESID 41 (K): ----- -0.353 ----- ----- ----- 0.508 RESID 42 (K): ----- -0.015 ----- ----- ----- -0.598 RESID 43 (H): ----- 0.107 ----- ----- ----- 0.557 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 43 Average Difference: 0.133 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 40 Average Difference: -0.164 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.699 -0.616 RESID 3 (A): H 8.198 8.198 8.145 0.053 RESID 4 (I): HA 3.690 3.690 3.930 -0.240 RESID 4 (I): H 7.934 7.934 8.125 -0.191 RESID 5 (A): HA 3.975 3.975 3.774 0.201 RESID 5 (A): H 7.981 7.981 8.399 -0.418 RESID 6 (K): HA 4.077 4.077 4.071 0.006 RESID 6 (K): H 7.687 7.687 7.789 -0.102 RESID 7 (L): HA 4.157 4.157 4.523 -0.366 RESID 7 (L): H 8.110 8.110 7.962 0.148 RESID 8 (V): HA 3.115 3.115 3.459 -0.344 RESID 8 (V): H 8.862 8.862 7.250 1.612 RESID 9 (A): HA 4.057 4.057 3.961 0.096 RESID 9 (A): H 7.800 7.800 7.422 0.378 RESID 10 (K): HA 4.069 4.069 4.036 0.033 RESID 10 (K): H 7.166 7.166 7.737 -0.571 RESID 11 (F): HA 4.832 4.832 4.535 0.297 RESID 11 (F): H 8.462 8.462 8.260 0.202 RESID 12 (G): H 8.519 8.519 7.524 0.995 RESID 13 (W): HA 4.673 4.673 4.422 0.251 RESID 13 (W): H 9.113 9.113 8.781 0.332 RESID 14 (P): HA 4.132 4.132 4.428 -0.296 RESID 15 (I): HA 3.827 3.827 4.244 -0.417 RESID 15 (I): H 7.897 7.897 7.729 0.168 RESID 16 (V): HA 3.428 3.428 4.087 -0.659 RESID 16 (V): H 7.325 7.325 7.928 -0.603 RESID 17 (K): HA 3.838 3.838 4.428 -0.590 RESID 17 (K): H 9.075 9.075 7.971 1.104 RESID 18 (K): HA 3.878 3.878 4.140 -0.262 RESID 18 (K): H 7.667 7.667 8.401 -0.734 RESID 19 (Y): HA 5.216 5.216 4.717 0.499 RESID 19 (Y): H 7.424 7.424 7.455 -0.031 RESID 20 (Y): HA 3.841 3.841 4.180 -0.339 RESID 20 (Y): H 7.385 7.385 7.523 -0.138 RESID 21 (K): HA 3.754 3.754 4.057 -0.303 RESID 21 (K): H 8.440 8.440 8.439 0.001 RESID 22 (Q): HA 3.223 3.223 3.701 -0.478 RESID 22 (Q): H 7.899 7.899 7.393 0.506 RESID 23 (I): HA 3.067 3.067 3.359 -0.292 RESID 23 (I): H 8.416 8.416 8.172 0.244 RESID 24 (M): HA 4.142 4.142 4.023 0.119 RESID 24 (M): H 8.107 8.107 7.739 0.368 RESID 25 (Q): HA 3.834 3.834 3.960 -0.126 RESID 25 (Q): H 7.403 7.403 7.768 -0.365 RESID 26 (F): HA 3.604 3.604 4.049 -0.445 RESID 26 (F): H 7.835 7.835 7.393 0.442 RESID 27 (I): HA 3.770 3.770 3.734 0.036 RESID 27 (I): H 8.628 8.628 7.914 0.714 RESID 28 (G): H 8.135 8.135 7.826 0.309 RESID 29 (E): HA 4.444 4.444 4.515 -0.071 RESID 29 (E): H 7.680 7.680 8.222 -0.542 RESID 30 (G): H 8.040 8.040 7.929 0.111 RESID 31 (W): HA 4.446 4.446 4.639 -0.193 RESID 31 (W): H 8.399 8.399 8.009 0.390 RESID 32 (A): HA 4.428 4.428 4.429 -0.001 RESID 32 (A): H 8.457 8.457 8.148 0.309 RESID 33 (I): HA 3.942 3.942 4.291 -0.349 RESID 33 (I): H 8.883 8.883 8.295 0.588 RESID 34 (N): HA 4.433 4.433 4.920 -0.487 RESID 34 (N): H 8.706 8.706 8.137 0.569 RESID 35 (K): HA 4.130 4.130 4.293 -0.163 RESID 35 (K): H 7.248 7.248 8.280 -1.032 RESID 36 (I): HA 3.820 3.820 3.916 -0.096 RESID 36 (I): H 7.849 7.849 8.228 -0.379 RESID 37 (I): HA 3.779 3.779 4.070 -0.291 RESID 37 (I): H 8.870 8.870 7.986 0.884 RESID 38 (D): HA 4.425 4.425 4.556 -0.131 RESID 38 (D): H 7.915 7.915 7.732 0.183 RESID 39 (W): HA 4.116 4.116 4.485 -0.369 RESID 39 (W): H 8.000 8.000 8.242 -0.242 RESID 40 (I): HA 3.184 3.184 3.107 0.077 RESID 40 (I): H 9.071 9.071 8.213 0.858 RESID 41 (K): HA 3.909 3.909 4.235 -0.326 RESID 41 (K): H 8.604 8.604 7.838 0.766 RESID 42 (K): HA 4.080 4.080 4.048 0.032 RESID 42 (K): H 7.309 7.309 7.664 -0.355 RESID 43 (H): HA 4.292 4.292 4.203 0.089 RESID 43 (H): H 7.913 7.913 7.361 0.552 N HA C CA CB H RESID 4 (I): ----- -0.240 ----- ----- ----- -0.191 RESID 5 (A): ----- 0.201 ----- ----- ----- -0.418 RESID 6 (K): ----- 0.006 ----- ----- ----- -0.102 RESID 7 (L): ----- -0.366 ----- ----- ----- 0.148 RESID 8 (V): ----- -0.344 ----- ----- ----- 1.612 RESID 9 (A): ----- 0.096 ----- ----- ----- 0.378 RESID 10 (K): ----- 0.033 ----- ----- ----- -0.571 RESID 11 (F): ----- 0.297 ----- ----- ----- 0.202 RESID 12 (G): ----- ----- ----- ----- ----- 0.995 RESID 13 (W): ----- 0.251 ----- ----- ----- 0.332 RESID 14 (P): ----- -0.296 ----- ----- ----- ----- RESID 15 (I): ----- -0.417 ----- ----- ----- 0.168 RESID 16 (V): ----- -0.659 ----- ----- ----- -0.603 RESID 17 (K): ----- -0.590 ----- ----- ----- 1.104 RESID 18 (K): ----- -0.262 ----- ----- ----- -0.734 RESID 19 (Y): ----- 0.499 ----- ----- ----- -0.031 RESID 20 (Y): ----- -0.339 ----- ----- ----- -0.138 RESID 21 (K): ----- -0.303 ----- ----- ----- 0.001 RESID 22 (Q): ----- -0.478 ----- ----- ----- 0.506 RESID 23 (I): ----- -0.292 ----- ----- ----- 0.244 RESID 24 (M): ----- 0.119 ----- ----- ----- 0.368 RESID 25 (Q): ----- -0.126 ----- ----- ----- -0.365 RESID 26 (F): ----- -0.445 ----- ----- ----- 0.442 RESID 27 (I): ----- 0.036 ----- ----- ----- 0.714 RESID 28 (G): ----- ----- ----- ----- ----- 0.309 RESID 29 (E): ----- -0.071 ----- ----- ----- -0.542 RESID 30 (G): ----- ----- ----- ----- ----- 0.111 RESID 31 (W): ----- -0.193 ----- ----- ----- 0.390 RESID 32 (A): ----- -0.001 ----- ----- ----- 0.309 RESID 33 (I): ----- -0.349 ----- ----- ----- 0.588 RESID 34 (N): ----- -0.487 ----- ----- ----- 0.569 RESID 35 (K): ----- -0.163 ----- ----- ----- -1.032 RESID 36 (I): ----- -0.096 ----- ----- ----- -0.379 RESID 37 (I): ----- -0.291 ----- ----- ----- 0.884 RESID 38 (D): ----- -0.131 ----- ----- ----- 0.183 RESID 39 (W): ----- -0.369 ----- ----- ----- -0.242 RESID 40 (I): ----- 0.077 ----- ----- ----- 0.858 RESID 41 (K): ----- -0.326 ----- ----- ----- 0.766 RESID 42 (K): ----- 0.032 ----- ----- ----- -0.355 RESID 43 (H): ----- 0.089 ----- ----- ----- 0.552 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 43 Average Difference: 0.131 +/- 0.291 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: 0.572 ppm Count: 40 Average Difference: -0.177 +/- 0.550 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.504 -0.421 RESID 3 (A): H 8.198 8.198 8.028 0.170 RESID 4 (I): HA 3.690 3.690 4.179 -0.489 RESID 4 (I): H 7.934 7.934 7.981 -0.047 RESID 5 (A): HA 3.975 3.975 3.898 0.077 RESID 5 (A): H 7.981 7.981 8.220 -0.239 RESID 6 (K): HA 4.077 4.077 4.115 -0.038 RESID 6 (K): H 7.687 7.687 8.159 -0.472 RESID 7 (L): HA 4.157 4.157 4.515 -0.358 RESID 7 (L): H 8.110 8.110 7.798 0.312 RESID 8 (V): HA 3.115 3.115 3.594 -0.479 RESID 8 (V): H 8.862 8.862 7.278 1.584 RESID 9 (A): HA 4.057 4.057 4.232 -0.175 RESID 9 (A): H 7.800 7.800 7.516 0.284 RESID 10 (K): HA 4.069 4.069 4.340 -0.271 RESID 10 (K): H 7.166 7.166 7.436 -0.270 RESID 11 (F): HA 4.832 4.832 4.708 0.124 RESID 11 (F): H 8.462 8.462 8.323 0.139 RESID 12 (G): H 8.519 8.519 7.549 0.970 RESID 13 (W): HA 4.673 4.673 4.406 0.267 RESID 13 (W): H 9.113 9.113 8.891 0.222 RESID 14 (P): HA 4.132 4.132 4.431 -0.299 RESID 15 (I): HA 3.827 3.827 4.304 -0.477 RESID 15 (I): H 7.897 7.897 7.726 0.171 RESID 16 (V): HA 3.428 3.428 4.163 -0.735 RESID 16 (V): H 7.325 7.325 8.059 -0.734 RESID 17 (K): HA 3.838 3.838 4.263 -0.425 RESID 17 (K): H 9.075 9.075 7.940 1.135 RESID 18 (K): HA 3.878 3.878 4.202 -0.324 RESID 18 (K): H 7.667 7.667 8.291 -0.624 RESID 19 (Y): HA 5.216 5.216 4.646 0.570 RESID 19 (Y): H 7.424 7.424 8.014 -0.590 RESID 20 (Y): HA 3.841 3.841 4.078 -0.237 RESID 20 (Y): H 7.385 7.385 7.823 -0.438 RESID 21 (K): HA 3.754 3.754 3.450 0.304 RESID 21 (K): H 8.440 8.440 8.302 0.138 RESID 22 (Q): HA 3.223 3.223 3.424 -0.201 RESID 22 (Q): H 7.899 7.899 7.947 -0.048 RESID 23 (I): HA 3.067 3.067 3.260 -0.193 RESID 23 (I): H 8.416 8.416 7.682 0.734 RESID 24 (M): HA 4.142 4.142 3.885 0.257 RESID 24 (M): H 8.107 8.107 7.995 0.112 RESID 25 (Q): HA 3.834 3.834 3.866 -0.032 RESID 25 (Q): H 7.403 7.403 7.705 -0.302 RESID 26 (F): HA 3.604 3.604 4.073 -0.469 RESID 26 (F): H 7.835 7.835 7.309 0.526 RESID 27 (I): HA 3.770 3.770 3.684 0.086 RESID 27 (I): H 8.628 8.628 8.011 0.617 RESID 28 (G): H 8.135 8.135 7.707 0.428 RESID 29 (E): HA 4.444 4.444 4.483 -0.039 RESID 29 (E): H 7.680 7.680 8.181 -0.501 RESID 30 (G): H 8.040 8.040 7.960 0.080 RESID 31 (W): HA 4.446 4.446 4.558 -0.112 RESID 31 (W): H 8.399 8.399 8.059 0.340 RESID 32 (A): HA 4.428 4.428 4.352 0.076 RESID 32 (A): H 8.457 8.457 8.174 0.283 RESID 33 (I): HA 3.942 3.942 4.247 -0.305 RESID 33 (I): H 8.883 8.883 8.442 0.441 RESID 34 (N): HA 4.433 4.433 4.876 -0.443 RESID 34 (N): H 8.706 8.706 8.078 0.628 RESID 35 (K): HA 4.130 4.130 4.448 -0.318 RESID 35 (K): H 7.248 7.248 8.086 -0.838 RESID 36 (I): HA 3.820 3.820 3.972 -0.152 RESID 36 (I): H 7.849 7.849 8.396 -0.547 RESID 37 (I): HA 3.779 3.779 4.118 -0.339 RESID 37 (I): H 8.870 8.870 7.899 0.971 RESID 38 (D): HA 4.425 4.425 4.519 -0.094 RESID 38 (D): H 7.915 7.915 7.923 -0.008 RESID 39 (W): HA 4.116 4.116 4.383 -0.267 RESID 39 (W): H 8.000 8.000 8.469 -0.469 RESID 40 (I): HA 3.184 3.184 3.144 0.040 RESID 40 (I): H 9.071 9.071 7.944 1.127 RESID 41 (K): HA 3.909 3.909 4.253 -0.344 RESID 41 (K): H 8.604 8.604 8.056 0.548 RESID 42 (K): HA 4.080 4.080 4.179 -0.099 RESID 42 (K): H 7.309 7.309 7.708 -0.399 RESID 43 (H): HA 4.292 4.292 4.228 0.064 RESID 43 (H): H 7.913 7.913 7.152 0.761 N HA C CA CB H RESID 4 (I): ----- -0.489 ----- ----- ----- -0.047 RESID 5 (A): ----- 0.077 ----- ----- ----- -0.239 RESID 6 (K): ----- -0.038 ----- ----- ----- -0.472 RESID 7 (L): ----- -0.358 ----- ----- ----- 0.312 RESID 8 (V): ----- -0.479 ----- ----- ----- 1.584 RESID 9 (A): ----- -0.175 ----- ----- ----- 0.284 RESID 10 (K): ----- -0.271 ----- ----- ----- -0.270 RESID 11 (F): ----- 0.124 ----- ----- ----- 0.139 RESID 12 (G): ----- ----- ----- ----- ----- 0.970 RESID 13 (W): ----- 0.267 ----- ----- ----- 0.222 RESID 14 (P): ----- -0.299 ----- ----- ----- ----- RESID 15 (I): ----- -0.477 ----- ----- ----- 0.171 RESID 16 (V): ----- -0.735 ----- ----- ----- -0.734 RESID 17 (K): ----- -0.425 ----- ----- ----- 1.135 RESID 18 (K): ----- -0.324 ----- ----- ----- -0.624 RESID 19 (Y): ----- 0.570 ----- ----- ----- -0.590 RESID 20 (Y): ----- -0.237 ----- ----- ----- -0.438 RESID 21 (K): ----- 0.304 ----- ----- ----- 0.138 RESID 22 (Q): ----- -0.201 ----- ----- ----- -0.048 RESID 23 (I): ----- -0.193 ----- ----- ----- 0.734 RESID 24 (M): ----- 0.257 ----- ----- ----- 0.112 RESID 25 (Q): ----- -0.032 ----- ----- ----- -0.302 RESID 26 (F): ----- -0.469 ----- ----- ----- 0.526 RESID 27 (I): ----- 0.086 ----- ----- ----- 0.617 RESID 28 (G): ----- ----- ----- ----- ----- 0.428 RESID 29 (E): ----- -0.039 ----- ----- ----- -0.501 RESID 30 (G): ----- ----- ----- ----- ----- 0.080 RESID 31 (W): ----- -0.112 ----- ----- ----- 0.340 RESID 32 (A): ----- 0.076 ----- ----- ----- 0.283 RESID 33 (I): ----- -0.305 ----- ----- ----- 0.441 RESID 34 (N): ----- -0.443 ----- ----- ----- 0.628 RESID 35 (K): ----- -0.318 ----- ----- ----- -0.838 RESID 36 (I): ----- -0.152 ----- ----- ----- -0.547 RESID 37 (I): ----- -0.339 ----- ----- ----- 0.971 RESID 38 (D): ----- -0.094 ----- ----- ----- -0.008 RESID 39 (W): ----- -0.267 ----- ----- ----- -0.469 RESID 40 (I): ----- 0.040 ----- ----- ----- 1.127 RESID 41 (K): ----- -0.344 ----- ----- ----- 0.548 RESID 42 (K): ----- -0.099 ----- ----- ----- -0.399 RESID 43 (H): ----- 0.064 ----- ----- ----- 0.761 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 43 Average Difference: 0.124 +/- 0.290 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: 40 Average Difference: -0.155 +/- 0.576 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.646 -0.563 RESID 3 (A): H 8.198 8.198 8.307 -0.109 RESID 4 (I): HA 3.690 3.690 4.179 -0.489 RESID 4 (I): H 7.934 7.934 7.832 0.102 RESID 5 (A): HA 3.975 3.975 3.831 0.144 RESID 5 (A): H 7.981 7.981 8.294 -0.313 RESID 6 (K): HA 4.077 4.077 3.995 0.082 RESID 6 (K): H 7.687 7.687 8.346 -0.659 RESID 7 (L): HA 4.157 4.157 4.247 -0.090 RESID 7 (L): H 8.110 8.110 7.723 0.387 RESID 8 (V): HA 3.115 3.115 3.438 -0.323 RESID 8 (V): H 8.862 8.862 7.484 1.378 RESID 9 (A): HA 4.057 4.057 3.974 0.083 RESID 9 (A): H 7.800 7.800 7.488 0.312 RESID 10 (K): HA 4.069 4.069 4.032 0.037 RESID 10 (K): H 7.166 7.166 7.610 -0.444 RESID 11 (F): HA 4.832 4.832 4.635 0.197 RESID 11 (F): H 8.462 8.462 7.855 0.607 RESID 12 (G): H 8.519 8.519 7.612 0.907 RESID 13 (W): HA 4.673 4.673 4.421 0.252 RESID 13 (W): H 9.113 9.113 8.684 0.429 RESID 14 (P): HA 4.132 4.132 4.434 -0.302 RESID 15 (I): HA 3.827 3.827 4.246 -0.419 RESID 15 (I): H 7.897 7.897 7.714 0.183 RESID 16 (V): HA 3.428 3.428 4.107 -0.679 RESID 16 (V): H 7.325 7.325 7.957 -0.632 RESID 17 (K): HA 3.838 3.838 4.461 -0.623 RESID 17 (K): H 9.075 9.075 8.051 1.024 RESID 18 (K): HA 3.878 3.878 4.115 -0.237 RESID 18 (K): H 7.667 7.667 8.305 -0.638 RESID 19 (Y): HA 5.216 5.216 4.735 0.481 RESID 19 (Y): H 7.424 7.424 7.439 -0.015 RESID 20 (Y): HA 3.841 3.841 4.165 -0.324 RESID 20 (Y): H 7.385 7.385 7.418 -0.033 RESID 21 (K): HA 3.754 3.754 4.087 -0.333 RESID 21 (K): H 8.440 8.440 8.334 0.106 RESID 22 (Q): HA 3.223 3.223 3.714 -0.491 RESID 22 (Q): H 7.899 7.899 7.425 0.474 RESID 23 (I): HA 3.067 3.067 3.308 -0.241 RESID 23 (I): H 8.416 8.416 8.078 0.338 RESID 24 (M): HA 4.142 4.142 4.014 0.128 RESID 24 (M): H 8.107 8.107 7.911 0.196 RESID 25 (Q): HA 3.834 3.834 3.959 -0.125 RESID 25 (Q): H 7.403 7.403 7.946 -0.543 RESID 26 (F): HA 3.604 3.604 4.044 -0.440 RESID 26 (F): H 7.835 7.835 7.394 0.441 RESID 27 (I): HA 3.770 3.770 3.692 0.078 RESID 27 (I): H 8.628 8.628 7.952 0.676 RESID 28 (G): H 8.135 8.135 7.793 0.342 RESID 29 (E): HA 4.444 4.444 4.511 -0.067 RESID 29 (E): H 7.680 7.680 8.171 -0.491 RESID 30 (G): H 8.040 8.040 7.924 0.116 RESID 31 (W): HA 4.446 4.446 4.576 -0.130 RESID 31 (W): H 8.399 8.399 7.973 0.426 RESID 32 (A): HA 4.428 4.428 4.438 -0.010 RESID 32 (A): H 8.457 8.457 8.057 0.400 RESID 33 (I): HA 3.942 3.942 4.259 -0.317 RESID 33 (I): H 8.883 8.883 8.297 0.586 RESID 34 (N): HA 4.433 4.433 4.836 -0.403 RESID 34 (N): H 8.706 8.706 8.261 0.445 RESID 35 (K): HA 4.130 4.130 4.768 -0.638 RESID 35 (K): H 7.248 7.248 7.878 -0.630 RESID 36 (I): HA 3.820 3.820 3.956 -0.136 RESID 36 (I): H 7.849 7.849 8.431 -0.582 RESID 37 (I): HA 3.779 3.779 4.003 -0.224 RESID 37 (I): H 8.870 8.870 7.871 0.999 RESID 38 (D): HA 4.425 4.425 4.361 0.064 RESID 38 (D): H 7.915 7.915 8.036 -0.121 RESID 39 (W): HA 4.116 4.116 4.307 -0.191 RESID 39 (W): H 8.000 8.000 8.610 -0.610 RESID 40 (I): HA 3.184 3.184 3.151 0.033 RESID 40 (I): H 9.071 9.071 7.673 1.398 RESID 41 (K): HA 3.909 3.909 4.186 -0.277 RESID 41 (K): H 8.604 8.604 8.088 0.516 RESID 42 (K): HA 4.080 4.080 4.131 -0.051 RESID 42 (K): H 7.309 7.309 8.100 -0.791 RESID 43 (H): HA 4.292 4.292 4.151 0.141 RESID 43 (H): H 7.913 7.913 7.390 0.523 N HA C CA CB H RESID 4 (I): ----- -0.489 ----- ----- ----- 0.102 RESID 5 (A): ----- 0.144 ----- ----- ----- -0.313 RESID 6 (K): ----- 0.082 ----- ----- ----- -0.659 RESID 7 (L): ----- -0.090 ----- ----- ----- 0.387 RESID 8 (V): ----- -0.323 ----- ----- ----- 1.378 RESID 9 (A): ----- 0.083 ----- ----- ----- 0.312 RESID 10 (K): ----- 0.037 ----- ----- ----- -0.444 RESID 11 (F): ----- 0.197 ----- ----- ----- 0.607 RESID 12 (G): ----- ----- ----- ----- ----- 0.907 RESID 13 (W): ----- 0.252 ----- ----- ----- 0.429 RESID 14 (P): ----- -0.302 ----- ----- ----- ----- RESID 15 (I): ----- -0.419 ----- ----- ----- 0.183 RESID 16 (V): ----- -0.679 ----- ----- ----- -0.632 RESID 17 (K): ----- -0.623 ----- ----- ----- 1.024 RESID 18 (K): ----- -0.237 ----- ----- ----- -0.638 RESID 19 (Y): ----- 0.481 ----- ----- ----- -0.015 RESID 20 (Y): ----- -0.324 ----- ----- ----- -0.033 RESID 21 (K): ----- -0.333 ----- ----- ----- 0.106 RESID 22 (Q): ----- -0.491 ----- ----- ----- 0.474 RESID 23 (I): ----- -0.241 ----- ----- ----- 0.338 RESID 24 (M): ----- 0.128 ----- ----- ----- 0.196 RESID 25 (Q): ----- -0.125 ----- ----- ----- -0.543 RESID 26 (F): ----- -0.440 ----- ----- ----- 0.441 RESID 27 (I): ----- 0.078 ----- ----- ----- 0.676 RESID 28 (G): ----- ----- ----- ----- ----- 0.342 RESID 29 (E): ----- -0.067 ----- ----- ----- -0.491 RESID 30 (G): ----- ----- ----- ----- ----- 0.116 RESID 31 (W): ----- -0.130 ----- ----- ----- 0.426 RESID 32 (A): ----- -0.010 ----- ----- ----- 0.400 RESID 33 (I): ----- -0.317 ----- ----- ----- 0.586 RESID 34 (N): ----- -0.403 ----- ----- ----- 0.445 RESID 35 (K): ----- -0.638 ----- ----- ----- -0.630 RESID 36 (I): ----- -0.136 ----- ----- ----- -0.582 RESID 37 (I): ----- -0.224 ----- ----- ----- 0.999 RESID 38 (D): ----- 0.064 ----- ----- ----- -0.121 RESID 39 (W): ----- -0.191 ----- ----- ----- -0.610 RESID 40 (I): ----- 0.033 ----- ----- ----- 1.398 RESID 41 (K): ----- -0.277 ----- ----- ----- 0.516 RESID 42 (K): ----- -0.051 ----- ----- ----- -0.791 RESID 43 (H): ----- 0.141 ----- ----- ----- 0.523 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 43 Average Difference: 0.127 +/- 0.295 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: 0.591 ppm Count: 40 Average Difference: -0.167 +/- 0.574 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.630 -0.547 RESID 3 (A): H 8.198 8.198 8.187 0.011 RESID 4 (I): HA 3.690 3.690 3.873 -0.183 RESID 4 (I): H 7.934 7.934 8.236 -0.302 RESID 5 (A): HA 3.975 3.975 3.751 0.224 RESID 5 (A): H 7.981 7.981 8.381 -0.400 RESID 6 (K): HA 4.077 4.077 4.051 0.026 RESID 6 (K): H 7.687 7.687 7.615 0.072 RESID 7 (L): HA 4.157 4.157 4.399 -0.242 RESID 7 (L): H 8.110 8.110 7.845 0.265 RESID 8 (V): HA 3.115 3.115 3.453 -0.338 RESID 8 (V): H 8.862 8.862 7.193 1.669 RESID 9 (A): HA 4.057 4.057 3.980 0.077 RESID 9 (A): H 7.800 7.800 7.486 0.314 RESID 10 (K): HA 4.069 4.069 4.060 0.009 RESID 10 (K): H 7.166 7.166 7.659 -0.493 RESID 11 (F): HA 4.832 4.832 4.559 0.273 RESID 11 (F): H 8.462 8.462 8.259 0.203 RESID 12 (G): H 8.519 8.519 7.533 0.986 RESID 13 (W): HA 4.673 4.673 4.429 0.244 RESID 13 (W): H 9.113 9.113 8.805 0.308 RESID 14 (P): HA 4.132 4.132 4.453 -0.321 RESID 15 (I): HA 3.827 3.827 4.268 -0.441 RESID 15 (I): H 7.897 7.897 7.758 0.139 RESID 16 (V): HA 3.428 3.428 4.024 -0.596 RESID 16 (V): H 7.325 7.325 7.950 -0.625 RESID 17 (K): HA 3.838 3.838 4.443 -0.605 RESID 17 (K): H 9.075 9.075 7.884 1.191 RESID 18 (K): HA 3.878 3.878 4.134 -0.256 RESID 18 (K): H 7.667 7.667 8.314 -0.647 RESID 19 (Y): HA 5.216 5.216 4.709 0.507 RESID 19 (Y): H 7.424 7.424 7.935 -0.511 RESID 20 (Y): HA 3.841 3.841 4.367 -0.526 RESID 20 (Y): H 7.385 7.385 7.573 -0.188 RESID 21 (K): HA 3.754 3.754 4.369 -0.615 RESID 21 (K): H 8.440 8.440 8.310 0.130 RESID 22 (Q): HA 3.223 3.223 3.853 -0.630 RESID 22 (Q): H 7.899 7.899 7.497 0.402 RESID 23 (I): HA 3.067 3.067 3.271 -0.204 RESID 23 (I): H 8.416 8.416 7.765 0.651 RESID 24 (M): HA 4.142 4.142 4.065 0.077 RESID 24 (M): H 8.107 8.107 7.941 0.166 RESID 25 (Q): HA 3.834 3.834 3.968 -0.134 RESID 25 (Q): H 7.403 7.403 7.823 -0.420 RESID 26 (F): HA 3.604 3.604 4.062 -0.458 RESID 26 (F): H 7.835 7.835 7.367 0.468 RESID 27 (I): HA 3.770 3.770 3.893 -0.123 RESID 27 (I): H 8.628 8.628 7.856 0.772 RESID 28 (G): H 8.135 8.135 7.748 0.387 RESID 29 (E): HA 4.444 4.444 4.598 -0.154 RESID 29 (E): H 7.680 7.680 8.239 -0.559 RESID 30 (G): H 8.040 8.040 7.891 0.149 RESID 31 (W): HA 4.446 4.446 4.881 -0.435 RESID 31 (W): H 8.399 8.399 8.112 0.287 RESID 32 (A): HA 4.428 4.428 4.652 -0.224 RESID 32 (A): H 8.457 8.457 8.254 0.203 RESID 33 (I): HA 3.942 3.942 4.247 -0.305 RESID 33 (I): H 8.883 8.883 8.450 0.433 RESID 34 (N): HA 4.433 4.433 4.957 -0.524 RESID 34 (N): H 8.706 8.706 8.298 0.408 RESID 35 (K): HA 4.130 4.130 4.463 -0.333 RESID 35 (K): H 7.248 7.248 8.119 -0.871 RESID 36 (I): HA 3.820 3.820 3.852 -0.032 RESID 36 (I): H 7.849 7.849 8.336 -0.487 RESID 37 (I): HA 3.779 3.779 3.877 -0.098 RESID 37 (I): H 8.870 8.870 7.825 1.045 RESID 38 (D): HA 4.425 4.425 4.492 -0.067 RESID 38 (D): H 7.915 7.915 8.058 -0.143 RESID 39 (W): HA 4.116 4.116 4.386 -0.270 RESID 39 (W): H 8.000 8.000 8.653 -0.653 RESID 40 (I): HA 3.184 3.184 3.259 -0.075 RESID 40 (I): H 9.071 9.071 7.470 1.601 RESID 41 (K): HA 3.909 3.909 4.363 -0.454 RESID 41 (K): H 8.604 8.604 8.015 0.589 RESID 42 (K): HA 4.080 4.080 4.126 -0.046 RESID 42 (K): H 7.309 7.309 8.034 -0.725 RESID 43 (H): HA 4.292 4.292 4.211 0.081 RESID 43 (H): H 7.913 7.913 7.661 0.252 N HA C CA CB H RESID 4 (I): ----- -0.183 ----- ----- ----- -0.302 RESID 5 (A): ----- 0.224 ----- ----- ----- -0.400 RESID 6 (K): ----- 0.026 ----- ----- ----- 0.072 RESID 7 (L): ----- -0.242 ----- ----- ----- 0.265 RESID 8 (V): ----- -0.338 ----- ----- ----- 1.669 RESID 9 (A): ----- 0.077 ----- ----- ----- 0.314 RESID 10 (K): ----- 0.009 ----- ----- ----- -0.493 RESID 11 (F): ----- 0.273 ----- ----- ----- 0.203 RESID 12 (G): ----- ----- ----- ----- ----- 0.986 RESID 13 (W): ----- 0.244 ----- ----- ----- 0.308 RESID 14 (P): ----- -0.321 ----- ----- ----- ----- RESID 15 (I): ----- -0.441 ----- ----- ----- 0.139 RESID 16 (V): ----- -0.596 ----- ----- ----- -0.625 RESID 17 (K): ----- -0.605 ----- ----- ----- 1.191 RESID 18 (K): ----- -0.256 ----- ----- ----- -0.647 RESID 19 (Y): ----- 0.507 ----- ----- ----- -0.511 RESID 20 (Y): ----- -0.526 ----- ----- ----- -0.188 RESID 21 (K): ----- -0.615 ----- ----- ----- 0.130 RESID 22 (Q): ----- -0.630 ----- ----- ----- 0.402 RESID 23 (I): ----- -0.204 ----- ----- ----- 0.651 RESID 24 (M): ----- 0.077 ----- ----- ----- 0.166 RESID 25 (Q): ----- -0.134 ----- ----- ----- -0.420 RESID 26 (F): ----- -0.458 ----- ----- ----- 0.468 RESID 27 (I): ----- -0.123 ----- ----- ----- 0.772 RESID 28 (G): ----- ----- ----- ----- ----- 0.387 RESID 29 (E): ----- -0.154 ----- ----- ----- -0.559 RESID 30 (G): ----- ----- ----- ----- ----- 0.149 RESID 31 (W): ----- -0.435 ----- ----- ----- 0.287 RESID 32 (A): ----- -0.224 ----- ----- ----- 0.203 RESID 33 (I): ----- -0.305 ----- ----- ----- 0.433 RESID 34 (N): ----- -0.524 ----- ----- ----- 0.408 RESID 35 (K): ----- -0.333 ----- ----- ----- -0.871 RESID 36 (I): ----- -0.032 ----- ----- ----- -0.487 RESID 37 (I): ----- -0.098 ----- ----- ----- 1.045 RESID 38 (D): ----- -0.067 ----- ----- ----- -0.143 RESID 39 (W): ----- -0.270 ----- ----- ----- -0.653 RESID 40 (I): ----- -0.075 ----- ----- ----- 1.601 RESID 41 (K): ----- -0.454 ----- ----- ----- 0.589 RESID 42 (K): ----- -0.046 ----- ----- ----- -0.725 RESID 43 (H): ----- 0.081 ----- ----- ----- 0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 43 Average Difference: 0.162 +/- 0.298 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: 0.627 ppm Count: 40 Average Difference: -0.152 +/- 0.616 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.690 -0.607 RESID 3 (A): H 8.198 8.198 8.072 0.126 RESID 4 (I): HA 3.690 3.690 3.859 -0.169 RESID 4 (I): H 7.934 7.934 8.316 -0.382 RESID 5 (A): HA 3.975 3.975 3.776 0.199 RESID 5 (A): H 7.981 7.981 8.418 -0.437 RESID 6 (K): HA 4.077 4.077 4.053 0.024 RESID 6 (K): H 7.687 7.687 7.514 0.173 RESID 7 (L): HA 4.157 4.157 4.410 -0.253 RESID 7 (L): H 8.110 8.110 7.971 0.139 RESID 8 (V): HA 3.115 3.115 3.486 -0.371 RESID 8 (V): H 8.862 8.862 7.254 1.608 RESID 9 (A): HA 4.057 4.057 4.034 0.023 RESID 9 (A): H 7.800 7.800 7.632 0.168 RESID 10 (K): HA 4.069 4.069 4.047 0.022 RESID 10 (K): H 7.166 7.166 7.773 -0.607 RESID 11 (F): HA 4.832 4.832 4.731 0.101 RESID 11 (F): H 8.462 8.462 8.074 0.388 RESID 12 (G): H 8.519 8.519 7.587 0.932 RESID 13 (W): HA 4.673 4.673 4.421 0.252 RESID 13 (W): H 9.113 9.113 8.830 0.283 RESID 14 (P): HA 4.132 4.132 4.453 -0.321 RESID 15 (I): HA 3.827 3.827 4.280 -0.453 RESID 15 (I): H 7.897 7.897 7.774 0.123 RESID 16 (V): HA 3.428 3.428 4.104 -0.676 RESID 16 (V): H 7.325 7.325 7.969 -0.644 RESID 17 (K): HA 3.838 3.838 4.487 -0.649 RESID 17 (K): H 9.075 9.075 7.949 1.126 RESID 18 (K): HA 3.878 3.878 4.156 -0.278 RESID 18 (K): H 7.667 7.667 8.353 -0.686 RESID 19 (Y): HA 5.216 5.216 4.705 0.511 RESID 19 (Y): H 7.424 7.424 7.491 -0.067 RESID 20 (Y): HA 3.841 3.841 4.266 -0.425 RESID 20 (Y): H 7.385 7.385 7.641 -0.256 RESID 21 (K): HA 3.754 3.754 4.215 -0.461 RESID 21 (K): H 8.440 8.440 8.275 0.165 RESID 22 (Q): HA 3.223 3.223 3.808 -0.585 RESID 22 (Q): H 7.899 7.899 7.506 0.393 RESID 23 (I): HA 3.067 3.067 3.286 -0.219 RESID 23 (I): H 8.416 8.416 7.789 0.627 RESID 24 (M): HA 4.142 4.142 4.048 0.094 RESID 24 (M): H 8.107 8.107 7.954 0.153 RESID 25 (Q): HA 3.834 3.834 3.965 -0.131 RESID 25 (Q): H 7.403 7.403 8.025 -0.622 RESID 26 (F): HA 3.604 3.604 4.101 -0.497 RESID 26 (F): H 7.835 7.835 7.474 0.361 RESID 27 (I): HA 3.770 3.770 3.726 0.044 RESID 27 (I): H 8.628 8.628 7.914 0.714 RESID 28 (G): H 8.135 8.135 7.821 0.314 RESID 29 (E): HA 4.444 4.444 4.482 -0.038 RESID 29 (E): H 7.680 7.680 8.179 -0.499 RESID 30 (G): H 8.040 8.040 8.025 0.015 RESID 31 (W): HA 4.446 4.446 4.599 -0.153 RESID 31 (W): H 8.399 8.399 7.973 0.426 RESID 32 (A): HA 4.428 4.428 4.375 0.053 RESID 32 (A): H 8.457 8.457 8.071 0.386 RESID 33 (I): HA 3.942 3.942 4.219 -0.277 RESID 33 (I): H 8.883 8.883 8.343 0.540 RESID 34 (N): HA 4.433 4.433 4.885 -0.452 RESID 34 (N): H 8.706 8.706 8.298 0.408 RESID 35 (K): HA 4.130 4.130 4.043 0.087 RESID 35 (K): H 7.248 7.248 8.318 -1.070 RESID 36 (I): HA 3.820 3.820 4.039 -0.219 RESID 36 (I): H 7.849 7.849 8.236 -0.387 RESID 37 (I): HA 3.779 3.779 3.991 -0.212 RESID 37 (I): H 8.870 8.870 7.751 1.119 RESID 38 (D): HA 4.425 4.425 4.573 -0.148 RESID 38 (D): H 7.915 7.915 8.339 -0.424 RESID 39 (W): HA 4.116 4.116 4.586 -0.470 RESID 39 (W): H 8.000 8.000 7.756 0.244 RESID 40 (I): HA 3.184 3.184 3.083 0.101 RESID 40 (I): H 9.071 9.071 8.199 0.872 RESID 41 (K): HA 3.909 3.909 4.116 -0.207 RESID 41 (K): H 8.604 8.604 7.813 0.791 RESID 42 (K): HA 4.080 4.080 4.053 0.027 RESID 42 (K): H 7.309 7.309 8.032 -0.723 RESID 43 (H): HA 4.292 4.292 4.259 0.033 RESID 43 (H): H 7.913 7.913 7.547 0.366 N HA C CA CB H RESID 4 (I): ----- -0.169 ----- ----- ----- -0.382 RESID 5 (A): ----- 0.199 ----- ----- ----- -0.437 RESID 6 (K): ----- 0.024 ----- ----- ----- 0.173 RESID 7 (L): ----- -0.253 ----- ----- ----- 0.139 RESID 8 (V): ----- -0.371 ----- ----- ----- 1.608 RESID 9 (A): ----- 0.023 ----- ----- ----- 0.168 RESID 10 (K): ----- 0.022 ----- ----- ----- -0.607 RESID 11 (F): ----- 0.101 ----- ----- ----- 0.388 RESID 12 (G): ----- ----- ----- ----- ----- 0.932 RESID 13 (W): ----- 0.252 ----- ----- ----- 0.283 RESID 14 (P): ----- -0.321 ----- ----- ----- ----- RESID 15 (I): ----- -0.453 ----- ----- ----- 0.123 RESID 16 (V): ----- -0.676 ----- ----- ----- -0.644 RESID 17 (K): ----- -0.649 ----- ----- ----- 1.126 RESID 18 (K): ----- -0.278 ----- ----- ----- -0.686 RESID 19 (Y): ----- 0.511 ----- ----- ----- -0.067 RESID 20 (Y): ----- -0.425 ----- ----- ----- -0.256 RESID 21 (K): ----- -0.461 ----- ----- ----- 0.165 RESID 22 (Q): ----- -0.585 ----- ----- ----- 0.393 RESID 23 (I): ----- -0.219 ----- ----- ----- 0.627 RESID 24 (M): ----- 0.094 ----- ----- ----- 0.153 RESID 25 (Q): ----- -0.131 ----- ----- ----- -0.622 RESID 26 (F): ----- -0.497 ----- ----- ----- 0.361 RESID 27 (I): ----- 0.044 ----- ----- ----- 0.714 RESID 28 (G): ----- ----- ----- ----- ----- 0.314 RESID 29 (E): ----- -0.038 ----- ----- ----- -0.499 RESID 30 (G): ----- ----- ----- ----- ----- 0.015 RESID 31 (W): ----- -0.153 ----- ----- ----- 0.426 RESID 32 (A): ----- 0.053 ----- ----- ----- 0.386 RESID 33 (I): ----- -0.277 ----- ----- ----- 0.540 RESID 34 (N): ----- -0.452 ----- ----- ----- 0.408 RESID 35 (K): ----- 0.087 ----- ----- ----- -1.070 RESID 36 (I): ----- -0.219 ----- ----- ----- -0.387 RESID 37 (I): ----- -0.212 ----- ----- ----- 1.119 RESID 38 (D): ----- -0.148 ----- ----- ----- -0.424 RESID 39 (W): ----- -0.470 ----- ----- ----- 0.244 RESID 40 (I): ----- 0.101 ----- ----- ----- 0.872 RESID 41 (K): ----- -0.207 ----- ----- ----- 0.791 RESID 42 (K): ----- 0.027 ----- ----- ----- -0.723 RESID 43 (H): ----- 0.033 ----- ----- ----- 0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 43 Average Difference: 0.136 +/- 0.297 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: 0.598 ppm Count: 40 Average Difference: -0.154 +/- 0.585 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.247 -0.164 RESID 3 (A): H 8.198 8.198 8.281 -0.083 RESID 4 (I): HA 3.690 3.690 4.161 -0.471 RESID 4 (I): H 7.934 7.934 7.931 0.003 RESID 5 (A): HA 3.975 3.975 3.872 0.103 RESID 5 (A): H 7.981 7.981 8.287 -0.306 RESID 6 (K): HA 4.077 4.077 4.110 -0.033 RESID 6 (K): H 7.687 7.687 7.551 0.136 RESID 7 (L): HA 4.157 4.157 4.416 -0.259 RESID 7 (L): H 8.110 8.110 7.746 0.364 RESID 8 (V): HA 3.115 3.115 3.493 -0.378 RESID 8 (V): H 8.862 8.862 7.255 1.607 RESID 9 (A): HA 4.057 4.057 3.983 0.074 RESID 9 (A): H 7.800 7.800 7.429 0.371 RESID 10 (K): HA 4.069 4.069 4.062 0.007 RESID 10 (K): H 7.166 7.166 7.592 -0.426 RESID 11 (F): HA 4.832 4.832 4.529 0.303 RESID 11 (F): H 8.462 8.462 8.155 0.307 RESID 12 (G): H 8.519 8.519 7.557 0.962 RESID 13 (W): HA 4.673 4.673 4.406 0.267 RESID 13 (W): H 9.113 9.113 8.791 0.322 RESID 14 (P): HA 4.132 4.132 4.434 -0.302 RESID 15 (I): HA 3.827 3.827 4.299 -0.472 RESID 15 (I): H 7.897 7.897 7.771 0.126 RESID 16 (V): HA 3.428 3.428 4.113 -0.685 RESID 16 (V): H 7.325 7.325 7.950 -0.625 RESID 17 (K): HA 3.838 3.838 4.193 -0.355 RESID 17 (K): H 9.075 9.075 7.823 1.252 RESID 18 (K): HA 3.878 3.878 4.180 -0.302 RESID 18 (K): H 7.667 7.667 8.266 -0.599 RESID 19 (Y): HA 5.216 5.216 4.729 0.487 RESID 19 (Y): H 7.424 7.424 8.042 -0.618 RESID 20 (Y): HA 3.841 3.841 4.174 -0.333 RESID 20 (Y): H 7.385 7.385 7.820 -0.435 RESID 21 (K): HA 3.754 3.754 3.767 -0.013 RESID 21 (K): H 8.440 8.440 8.398 0.042 RESID 22 (Q): HA 3.223 3.223 3.705 -0.482 RESID 22 (Q): H 7.899 7.899 7.210 0.689 RESID 23 (I): HA 3.067 3.067 3.298 -0.231 RESID 23 (I): H 8.416 8.416 8.101 0.315 RESID 24 (M): HA 4.142 4.142 3.918 0.224 RESID 24 (M): H 8.107 8.107 7.386 0.721 RESID 25 (Q): HA 3.834 3.834 3.878 -0.044 RESID 25 (Q): H 7.403 7.403 7.885 -0.482 RESID 26 (F): HA 3.604 3.604 4.088 -0.484 RESID 26 (F): H 7.835 7.835 7.387 0.448 RESID 27 (I): HA 3.770 3.770 3.700 0.070 RESID 27 (I): H 8.628 8.628 7.817 0.811 RESID 28 (G): H 8.135 8.135 7.714 0.421 RESID 29 (E): HA 4.444 4.444 4.467 -0.023 RESID 29 (E): H 7.680 7.680 8.188 -0.508 RESID 30 (G): H 8.040 8.040 7.999 0.041 RESID 31 (W): HA 4.446 4.446 4.618 -0.172 RESID 31 (W): H 8.399 8.399 7.979 0.420 RESID 32 (A): HA 4.428 4.428 4.518 -0.090 RESID 32 (A): H 8.457 8.457 8.115 0.342 RESID 33 (I): HA 3.942 3.942 4.173 -0.231 RESID 33 (I): H 8.883 8.883 8.527 0.356 RESID 34 (N): HA 4.433 4.433 4.836 -0.403 RESID 34 (N): H 8.706 8.706 8.367 0.339 RESID 35 (K): HA 4.130 4.130 4.123 0.007 RESID 35 (K): H 7.248 7.248 8.274 -1.026 RESID 36 (I): HA 3.820 3.820 3.996 -0.176 RESID 36 (I): H 7.849 7.849 8.209 -0.360 RESID 37 (I): HA 3.779 3.779 3.972 -0.193 RESID 37 (I): H 8.870 8.870 7.726 1.144 RESID 38 (D): HA 4.425 4.425 4.488 -0.063 RESID 38 (D): H 7.915 7.915 8.089 -0.174 RESID 39 (W): HA 4.116 4.116 4.345 -0.229 RESID 39 (W): H 8.000 8.000 8.332 -0.332 RESID 40 (I): HA 3.184 3.184 3.021 0.163 RESID 40 (I): H 9.071 9.071 8.052 1.019 RESID 41 (K): HA 3.909 3.909 4.294 -0.385 RESID 41 (K): H 8.604 8.604 8.080 0.524 RESID 42 (K): HA 4.080 4.080 4.040 0.040 RESID 42 (K): H 7.309 7.309 7.893 -0.584 RESID 43 (H): HA 4.292 4.292 4.228 0.064 RESID 43 (H): H 7.913 7.913 7.421 0.492 N HA C CA CB H RESID 4 (I): ----- -0.471 ----- ----- ----- 0.003 RESID 5 (A): ----- 0.103 ----- ----- ----- -0.306 RESID 6 (K): ----- -0.033 ----- ----- ----- 0.136 RESID 7 (L): ----- -0.259 ----- ----- ----- 0.364 RESID 8 (V): ----- -0.378 ----- ----- ----- 1.607 RESID 9 (A): ----- 0.074 ----- ----- ----- 0.371 RESID 10 (K): ----- 0.007 ----- ----- ----- -0.426 RESID 11 (F): ----- 0.303 ----- ----- ----- 0.307 RESID 12 (G): ----- ----- ----- ----- ----- 0.962 RESID 13 (W): ----- 0.267 ----- ----- ----- 0.322 RESID 14 (P): ----- -0.302 ----- ----- ----- ----- RESID 15 (I): ----- -0.472 ----- ----- ----- 0.126 RESID 16 (V): ----- -0.685 ----- ----- ----- -0.625 RESID 17 (K): ----- -0.355 ----- ----- ----- 1.252 RESID 18 (K): ----- -0.302 ----- ----- ----- -0.599 RESID 19 (Y): ----- 0.487 ----- ----- ----- -0.618 RESID 20 (Y): ----- -0.333 ----- ----- ----- -0.435 RESID 21 (K): ----- -0.013 ----- ----- ----- 0.042 RESID 22 (Q): ----- -0.482 ----- ----- ----- 0.689 RESID 23 (I): ----- -0.231 ----- ----- ----- 0.315 RESID 24 (M): ----- 0.224 ----- ----- ----- 0.721 RESID 25 (Q): ----- -0.044 ----- ----- ----- -0.482 RESID 26 (F): ----- -0.484 ----- ----- ----- 0.448 RESID 27 (I): ----- 0.070 ----- ----- ----- 0.811 RESID 28 (G): ----- ----- ----- ----- ----- 0.421 RESID 29 (E): ----- -0.023 ----- ----- ----- -0.508 RESID 30 (G): ----- ----- ----- ----- ----- 0.041 RESID 31 (W): ----- -0.172 ----- ----- ----- 0.420 RESID 32 (A): ----- -0.090 ----- ----- ----- 0.342 RESID 33 (I): ----- -0.231 ----- ----- ----- 0.356 RESID 34 (N): ----- -0.403 ----- ----- ----- 0.339 RESID 35 (K): ----- 0.007 ----- ----- ----- -1.026 RESID 36 (I): ----- -0.176 ----- ----- ----- -0.360 RESID 37 (I): ----- -0.193 ----- ----- ----- 1.144 RESID 38 (D): ----- -0.063 ----- ----- ----- -0.174 RESID 39 (W): ----- -0.229 ----- ----- ----- -0.332 RESID 40 (I): ----- 0.163 ----- ----- ----- 1.019 RESID 41 (K): ----- -0.385 ----- ----- ----- 0.524 RESID 42 (K): ----- 0.040 ----- ----- ----- -0.584 RESID 43 (H): ----- 0.064 ----- ----- ----- 0.492 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 43 Average Difference: 0.100 +/- 0.276 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: 40 Average Difference: -0.175 +/- 0.591 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.343 -0.260 RESID 3 (A): H 8.198 8.198 8.109 0.089 RESID 4 (I): HA 3.690 3.690 3.865 -0.175 RESID 4 (I): H 7.934 7.934 8.342 -0.408 RESID 5 (A): HA 3.975 3.975 3.807 0.168 RESID 5 (A): H 7.981 7.981 8.278 -0.297 RESID 6 (K): HA 4.077 4.077 4.101 -0.024 RESID 6 (K): H 7.687 7.687 7.325 0.362 RESID 7 (L): HA 4.157 4.157 4.450 -0.293 RESID 7 (L): H 8.110 8.110 7.722 0.388 RESID 8 (V): HA 3.115 3.115 3.486 -0.371 RESID 8 (V): H 8.862 8.862 7.284 1.578 RESID 9 (A): HA 4.057 4.057 3.970 0.087 RESID 9 (A): H 7.800 7.800 7.593 0.207 RESID 10 (K): HA 4.069 4.069 4.007 0.062 RESID 10 (K): H 7.166 7.166 7.687 -0.521 RESID 11 (F): HA 4.832 4.832 4.698 0.134 RESID 11 (F): H 8.462 8.462 7.697 0.765 RESID 12 (G): H 8.519 8.519 7.599 0.920 RESID 13 (W): HA 4.673 4.673 4.425 0.248 RESID 13 (W): H 9.113 9.113 8.683 0.430 RESID 14 (P): HA 4.132 4.132 4.457 -0.325 RESID 15 (I): HA 3.827 3.827 4.229 -0.402 RESID 15 (I): H 7.897 7.897 7.798 0.099 RESID 16 (V): HA 3.428 3.428 3.965 -0.537 RESID 16 (V): H 7.325 7.325 7.920 -0.595 RESID 17 (K): HA 3.838 3.838 4.380 -0.542 RESID 17 (K): H 9.075 9.075 7.971 1.104 RESID 18 (K): HA 3.878 3.878 4.123 -0.245 RESID 18 (K): H 7.667 7.667 7.992 -0.325 RESID 19 (Y): HA 5.216 5.216 4.729 0.487 RESID 19 (Y): H 7.424 7.424 7.789 -0.365 RESID 20 (Y): HA 3.841 3.841 4.218 -0.377 RESID 20 (Y): H 7.385 7.385 7.410 -0.025 RESID 21 (K): HA 3.754 3.754 4.097 -0.343 RESID 21 (K): H 8.440 8.440 8.315 0.125 RESID 22 (Q): HA 3.223 3.223 3.710 -0.487 RESID 22 (Q): H 7.899 7.899 7.365 0.534 RESID 23 (I): HA 3.067 3.067 3.286 -0.219 RESID 23 (I): H 8.416 8.416 8.063 0.353 RESID 24 (M): HA 4.142 4.142 4.016 0.126 RESID 24 (M): H 8.107 8.107 7.783 0.324 RESID 25 (Q): HA 3.834 3.834 3.981 -0.147 RESID 25 (Q): H 7.403 7.403 8.015 -0.612 RESID 26 (F): HA 3.604 3.604 4.057 -0.453 RESID 26 (F): H 7.835 7.835 7.324 0.511 RESID 27 (I): HA 3.770 3.770 3.701 0.069 RESID 27 (I): H 8.628 8.628 7.983 0.645 RESID 28 (G): H 8.135 8.135 7.757 0.378 RESID 29 (E): HA 4.444 4.444 4.469 -0.025 RESID 29 (E): H 7.680 7.680 8.265 -0.585 RESID 30 (G): H 8.040 8.040 7.946 0.094 RESID 31 (W): HA 4.446 4.446 4.439 0.007 RESID 31 (W): H 8.399 8.399 7.881 0.518 RESID 32 (A): HA 4.428 4.428 4.326 0.102 RESID 32 (A): H 8.457 8.457 8.075 0.382 RESID 33 (I): HA 3.942 3.942 4.311 -0.369 RESID 33 (I): H 8.883 8.883 8.327 0.556 RESID 34 (N): HA 4.433 4.433 4.976 -0.543 RESID 34 (N): H 8.706 8.706 8.420 0.286 RESID 35 (K): HA 4.130 4.130 4.414 -0.284 RESID 35 (K): H 7.248 7.248 8.100 -0.852 RESID 36 (I): HA 3.820 3.820 3.974 -0.154 RESID 36 (I): H 7.849 7.849 8.369 -0.520 RESID 37 (I): HA 3.779 3.779 3.995 -0.216 RESID 37 (I): H 8.870 8.870 7.808 1.062 RESID 38 (D): HA 4.425 4.425 4.511 -0.086 RESID 38 (D): H 7.915 7.915 7.895 0.020 RESID 39 (W): HA 4.116 4.116 4.401 -0.285 RESID 39 (W): H 8.000 8.000 8.061 -0.061 RESID 40 (I): HA 3.184 3.184 3.116 0.068 RESID 40 (I): H 9.071 9.071 7.856 1.215 RESID 41 (K): HA 3.909 3.909 4.315 -0.406 RESID 41 (K): H 8.604 8.604 7.851 0.753 RESID 42 (K): HA 4.080 4.080 4.292 -0.212 RESID 42 (K): H 7.309 7.309 7.568 -0.259 RESID 43 (H): HA 4.292 4.292 4.456 -0.164 RESID 43 (H): H 7.913 7.913 7.868 0.045 N HA C CA CB H RESID 4 (I): ----- -0.175 ----- ----- ----- -0.408 RESID 5 (A): ----- 0.168 ----- ----- ----- -0.297 RESID 6 (K): ----- -0.024 ----- ----- ----- 0.362 RESID 7 (L): ----- -0.293 ----- ----- ----- 0.388 RESID 8 (V): ----- -0.371 ----- ----- ----- 1.578 RESID 9 (A): ----- 0.087 ----- ----- ----- 0.207 RESID 10 (K): ----- 0.062 ----- ----- ----- -0.521 RESID 11 (F): ----- 0.134 ----- ----- ----- 0.765 RESID 12 (G): ----- ----- ----- ----- ----- 0.920 RESID 13 (W): ----- 0.248 ----- ----- ----- 0.430 RESID 14 (P): ----- -0.325 ----- ----- ----- ----- RESID 15 (I): ----- -0.402 ----- ----- ----- 0.099 RESID 16 (V): ----- -0.537 ----- ----- ----- -0.595 RESID 17 (K): ----- -0.542 ----- ----- ----- 1.104 RESID 18 (K): ----- -0.245 ----- ----- ----- -0.325 RESID 19 (Y): ----- 0.487 ----- ----- ----- -0.365 RESID 20 (Y): ----- -0.377 ----- ----- ----- -0.025 RESID 21 (K): ----- -0.343 ----- ----- ----- 0.125 RESID 22 (Q): ----- -0.487 ----- ----- ----- 0.534 RESID 23 (I): ----- -0.219 ----- ----- ----- 0.353 RESID 24 (M): ----- 0.126 ----- ----- ----- 0.324 RESID 25 (Q): ----- -0.147 ----- ----- ----- -0.612 RESID 26 (F): ----- -0.453 ----- ----- ----- 0.511 RESID 27 (I): ----- 0.069 ----- ----- ----- 0.645 RESID 28 (G): ----- ----- ----- ----- ----- 0.378 RESID 29 (E): ----- -0.025 ----- ----- ----- -0.585 RESID 30 (G): ----- ----- ----- ----- ----- 0.094 RESID 31 (W): ----- 0.007 ----- ----- ----- 0.518 RESID 32 (A): ----- 0.102 ----- ----- ----- 0.382 RESID 33 (I): ----- -0.369 ----- ----- ----- 0.556 RESID 34 (N): ----- -0.543 ----- ----- ----- 0.286 RESID 35 (K): ----- -0.284 ----- ----- ----- -0.852 RESID 36 (I): ----- -0.154 ----- ----- ----- -0.520 RESID 37 (I): ----- -0.216 ----- ----- ----- 1.062 RESID 38 (D): ----- -0.086 ----- ----- ----- 0.020 RESID 39 (W): ----- -0.285 ----- ----- ----- -0.061 RESID 40 (I): ----- 0.068 ----- ----- ----- 1.215 RESID 41 (K): ----- -0.406 ----- ----- ----- 0.753 RESID 42 (K): ----- -0.212 ----- ----- ----- -0.259 RESID 43 (H): ----- -0.164 ----- ----- ----- 0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 43 Average Difference: 0.133 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 40 Average Difference: -0.208 +/- 0.559 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.633 -0.550 RESID 3 (A): H 8.198 8.198 7.929 0.269 RESID 4 (I): HA 3.690 3.690 4.211 -0.521 RESID 4 (I): H 7.934 7.934 8.081 -0.147 RESID 5 (A): HA 3.975 3.975 3.880 0.095 RESID 5 (A): H 7.981 7.981 8.216 -0.235 RESID 6 (K): HA 4.077 4.077 4.162 -0.085 RESID 6 (K): H 7.687 7.687 8.194 -0.507 RESID 7 (L): HA 4.157 4.157 4.451 -0.294 RESID 7 (L): H 8.110 8.110 7.847 0.263 RESID 8 (V): HA 3.115 3.115 3.423 -0.308 RESID 8 (V): H 8.862 8.862 7.283 1.579 RESID 9 (A): HA 4.057 4.057 3.957 0.100 RESID 9 (A): H 7.800 7.800 7.418 0.382 RESID 10 (K): HA 4.069 4.069 4.031 0.038 RESID 10 (K): H 7.166 7.166 7.713 -0.547 RESID 11 (F): HA 4.832 4.832 4.459 0.373 RESID 11 (F): H 8.462 8.462 8.152 0.310 RESID 12 (G): H 8.519 8.519 7.542 0.977 RESID 13 (W): HA 4.673 4.673 4.397 0.276 RESID 13 (W): H 9.113 9.113 8.790 0.323 RESID 14 (P): HA 4.132 4.132 4.431 -0.299 RESID 15 (I): HA 3.827 3.827 4.278 -0.451 RESID 15 (I): H 7.897 7.897 7.764 0.133 RESID 16 (V): HA 3.428 3.428 4.135 -0.707 RESID 16 (V): H 7.325 7.325 8.015 -0.690 RESID 17 (K): HA 3.838 3.838 4.224 -0.386 RESID 17 (K): H 9.075 9.075 7.877 1.198 RESID 18 (K): HA 3.878 3.878 4.135 -0.257 RESID 18 (K): H 7.667 7.667 8.373 -0.706 RESID 19 (Y): HA 5.216 5.216 4.940 0.276 RESID 19 (Y): H 7.424 7.424 7.845 -0.421 RESID 20 (Y): HA 3.841 3.841 4.353 -0.512 RESID 20 (Y): H 7.385 7.385 7.573 -0.188 RESID 21 (K): HA 3.754 3.754 4.126 -0.372 RESID 21 (K): H 8.440 8.440 8.253 0.187 RESID 22 (Q): HA 3.223 3.223 3.666 -0.443 RESID 22 (Q): H 7.899 7.899 7.331 0.568 RESID 23 (I): HA 3.067 3.067 3.270 -0.203 RESID 23 (I): H 8.416 8.416 7.694 0.722 RESID 24 (M): HA 4.142 4.142 4.053 0.089 RESID 24 (M): H 8.107 8.107 7.941 0.166 RESID 25 (Q): HA 3.834 3.834 3.896 -0.062 RESID 25 (Q): H 7.403 7.403 7.708 -0.305 RESID 26 (F): HA 3.604 3.604 4.045 -0.441 RESID 26 (F): H 7.835 7.835 7.331 0.504 RESID 27 (I): HA 3.770 3.770 3.710 0.060 RESID 27 (I): H 8.628 8.628 7.955 0.673 RESID 28 (G): H 8.135 8.135 7.729 0.406 RESID 29 (E): HA 4.444 4.444 4.466 -0.022 RESID 29 (E): H 7.680 7.680 8.181 -0.501 RESID 30 (G): H 8.040 8.040 7.983 0.057 RESID 31 (W): HA 4.446 4.446 4.564 -0.118 RESID 31 (W): H 8.399 8.399 7.944 0.455 RESID 32 (A): HA 4.428 4.428 4.457 -0.029 RESID 32 (A): H 8.457 8.457 8.051 0.406 RESID 33 (I): HA 3.942 3.942 4.176 -0.234 RESID 33 (I): H 8.883 8.883 8.425 0.458 RESID 34 (N): HA 4.433 4.433 4.838 -0.405 RESID 34 (N): H 8.706 8.706 8.319 0.387 RESID 35 (K): HA 4.130 4.130 4.050 0.080 RESID 35 (K): H 7.248 7.248 8.454 -1.206 RESID 36 (I): HA 3.820 3.820 4.076 -0.256 RESID 36 (I): H 7.849 7.849 8.083 -0.234 RESID 37 (I): HA 3.779 3.779 3.943 -0.164 RESID 37 (I): H 8.870 8.870 7.532 1.338 RESID 38 (D): HA 4.425 4.425 4.483 -0.058 RESID 38 (D): H 7.915 7.915 8.110 -0.195 RESID 39 (W): HA 4.116 4.116 4.376 -0.260 RESID 39 (W): H 8.000 8.000 8.382 -0.382 RESID 40 (I): HA 3.184 3.184 3.010 0.174 RESID 40 (I): H 9.071 9.071 8.541 0.530 RESID 41 (K): HA 3.909 3.909 4.238 -0.329 RESID 41 (K): H 8.604 8.604 8.078 0.526 RESID 42 (K): HA 4.080 4.080 4.068 0.012 RESID 42 (K): H 7.309 7.309 7.669 -0.360 RESID 43 (H): HA 4.292 4.292 4.173 0.119 RESID 43 (H): H 7.913 7.913 7.623 0.290 N HA C CA CB H RESID 4 (I): ----- -0.521 ----- ----- ----- -0.147 RESID 5 (A): ----- 0.095 ----- ----- ----- -0.235 RESID 6 (K): ----- -0.085 ----- ----- ----- -0.507 RESID 7 (L): ----- -0.294 ----- ----- ----- 0.263 RESID 8 (V): ----- -0.308 ----- ----- ----- 1.579 RESID 9 (A): ----- 0.100 ----- ----- ----- 0.382 RESID 10 (K): ----- 0.038 ----- ----- ----- -0.547 RESID 11 (F): ----- 0.373 ----- ----- ----- 0.310 RESID 12 (G): ----- ----- ----- ----- ----- 0.977 RESID 13 (W): ----- 0.276 ----- ----- ----- 0.323 RESID 14 (P): ----- -0.299 ----- ----- ----- ----- RESID 15 (I): ----- -0.451 ----- ----- ----- 0.133 RESID 16 (V): ----- -0.707 ----- ----- ----- -0.690 RESID 17 (K): ----- -0.386 ----- ----- ----- 1.198 RESID 18 (K): ----- -0.257 ----- ----- ----- -0.706 RESID 19 (Y): ----- 0.276 ----- ----- ----- -0.421 RESID 20 (Y): ----- -0.512 ----- ----- ----- -0.188 RESID 21 (K): ----- -0.372 ----- ----- ----- 0.187 RESID 22 (Q): ----- -0.443 ----- ----- ----- 0.568 RESID 23 (I): ----- -0.203 ----- ----- ----- 0.722 RESID 24 (M): ----- 0.089 ----- ----- ----- 0.166 RESID 25 (Q): ----- -0.062 ----- ----- ----- -0.305 RESID 26 (F): ----- -0.441 ----- ----- ----- 0.504 RESID 27 (I): ----- 0.060 ----- ----- ----- 0.673 RESID 28 (G): ----- ----- ----- ----- ----- 0.406 RESID 29 (E): ----- -0.022 ----- ----- ----- -0.501 RESID 30 (G): ----- ----- ----- ----- ----- 0.057 RESID 31 (W): ----- -0.118 ----- ----- ----- 0.455 RESID 32 (A): ----- -0.029 ----- ----- ----- 0.406 RESID 33 (I): ----- -0.234 ----- ----- ----- 0.458 RESID 34 (N): ----- -0.405 ----- ----- ----- 0.387 RESID 35 (K): ----- 0.080 ----- ----- ----- -1.206 RESID 36 (I): ----- -0.256 ----- ----- ----- -0.234 RESID 37 (I): ----- -0.164 ----- ----- ----- 1.338 RESID 38 (D): ----- -0.058 ----- ----- ----- -0.195 RESID 39 (W): ----- -0.260 ----- ----- ----- -0.382 RESID 40 (I): ----- 0.174 ----- ----- ----- 0.530 RESID 41 (K): ----- -0.329 ----- ----- ----- 0.526 RESID 42 (K): ----- 0.012 ----- ----- ----- -0.360 RESID 43 (H): ----- 0.119 ----- ----- ----- 0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 43 Average Difference: 0.120 +/- 0.284 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: 0.598 ppm Count: 40 Average Difference: -0.162 +/- 0.583 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.640 -0.557 RESID 3 (A): H 8.198 8.198 7.923 0.275 RESID 4 (I): HA 3.690 3.690 4.260 -0.570 RESID 4 (I): H 7.934 7.934 7.963 -0.029 RESID 5 (A): HA 3.975 3.975 3.805 0.170 RESID 5 (A): H 7.981 7.981 8.342 -0.361 RESID 6 (K): HA 4.077 4.077 4.034 0.043 RESID 6 (K): H 7.687 7.687 8.347 -0.660 RESID 7 (L): HA 4.157 4.157 4.317 -0.160 RESID 7 (L): H 8.110 8.110 7.890 0.220 RESID 8 (V): HA 3.115 3.115 3.457 -0.342 RESID 8 (V): H 8.862 8.862 7.281 1.581 RESID 9 (A): HA 4.057 4.057 3.980 0.077 RESID 9 (A): H 7.800 7.800 7.687 0.113 RESID 10 (K): HA 4.069 4.069 4.023 0.046 RESID 10 (K): H 7.166 7.166 7.647 -0.481 RESID 11 (F): HA 4.832 4.832 4.721 0.111 RESID 11 (F): H 8.462 8.462 8.090 0.372 RESID 12 (G): H 8.519 8.519 7.532 0.987 RESID 13 (W): HA 4.673 4.673 4.400 0.273 RESID 13 (W): H 9.113 9.113 8.793 0.320 RESID 14 (P): HA 4.132 4.132 4.433 -0.301 RESID 15 (I): HA 3.827 3.827 4.270 -0.443 RESID 15 (I): H 7.897 7.897 7.762 0.135 RESID 16 (V): HA 3.428 3.428 4.169 -0.741 RESID 16 (V): H 7.325 7.325 7.981 -0.656 RESID 17 (K): HA 3.838 3.838 4.227 -0.389 RESID 17 (K): H 9.075 9.075 7.955 1.120 RESID 18 (K): HA 3.878 3.878 4.160 -0.282 RESID 18 (K): H 7.667 7.667 8.311 -0.644 RESID 19 (Y): HA 5.216 5.216 4.699 0.517 RESID 19 (Y): H 7.424 7.424 8.013 -0.589 RESID 20 (Y): HA 3.841 3.841 4.371 -0.530 RESID 20 (Y): H 7.385 7.385 7.646 -0.261 RESID 21 (K): HA 3.754 3.754 4.121 -0.367 RESID 21 (K): H 8.440 8.440 8.164 0.276 RESID 22 (Q): HA 3.223 3.223 3.717 -0.494 RESID 22 (Q): H 7.899 7.899 7.336 0.563 RESID 23 (I): HA 3.067 3.067 3.328 -0.261 RESID 23 (I): H 8.416 8.416 7.625 0.791 RESID 24 (M): HA 4.142 4.142 4.012 0.130 RESID 24 (M): H 8.107 8.107 7.905 0.202 RESID 25 (Q): HA 3.834 3.834 3.935 -0.101 RESID 25 (Q): H 7.403 7.403 8.030 -0.627 RESID 26 (F): HA 3.604 3.604 4.067 -0.463 RESID 26 (F): H 7.835 7.835 7.392 0.443 RESID 27 (I): HA 3.770 3.770 3.697 0.073 RESID 27 (I): H 8.628 8.628 7.944 0.684 RESID 28 (G): H 8.135 8.135 7.775 0.360 RESID 29 (E): HA 4.444 4.444 4.471 -0.027 RESID 29 (E): H 7.680 7.680 8.255 -0.575 RESID 30 (G): H 8.040 8.040 7.949 0.091 RESID 31 (W): HA 4.446 4.446 4.443 0.003 RESID 31 (W): H 8.399 8.399 7.895 0.504 RESID 32 (A): HA 4.428 4.428 4.337 0.091 RESID 32 (A): H 8.457 8.457 8.084 0.373 RESID 33 (I): HA 3.942 3.942 4.279 -0.337 RESID 33 (I): H 8.883 8.883 8.254 0.629 RESID 34 (N): HA 4.433 4.433 4.962 -0.529 RESID 34 (N): H 8.706 8.706 8.367 0.339 RESID 35 (K): HA 4.130 4.130 4.408 -0.278 RESID 35 (K): H 7.248 7.248 8.114 -0.866 RESID 36 (I): HA 3.820 3.820 4.006 -0.186 RESID 36 (I): H 7.849 7.849 8.377 -0.528 RESID 37 (I): HA 3.779 3.779 4.042 -0.263 RESID 37 (I): H 8.870 8.870 7.849 1.021 RESID 38 (D): HA 4.425 4.425 4.503 -0.078 RESID 38 (D): H 7.915 7.915 7.966 -0.051 RESID 39 (W): HA 4.116 4.116 4.364 -0.248 RESID 39 (W): H 8.000 8.000 8.319 -0.319 RESID 40 (I): HA 3.184 3.184 2.930 0.254 RESID 40 (I): H 9.071 9.071 8.321 0.750 RESID 41 (K): HA 3.909 3.909 3.911 -0.002 RESID 41 (K): H 8.604 8.604 7.816 0.788 RESID 42 (K): HA 4.080 4.080 4.121 -0.041 RESID 42 (K): H 7.309 7.309 7.582 -0.273 RESID 43 (H): HA 4.292 4.292 4.212 0.080 RESID 43 (H): H 7.913 7.913 7.454 0.459 N HA C CA CB H RESID 4 (I): ----- -0.570 ----- ----- ----- -0.029 RESID 5 (A): ----- 0.170 ----- ----- ----- -0.361 RESID 6 (K): ----- 0.043 ----- ----- ----- -0.660 RESID 7 (L): ----- -0.160 ----- ----- ----- 0.220 RESID 8 (V): ----- -0.342 ----- ----- ----- 1.581 RESID 9 (A): ----- 0.077 ----- ----- ----- 0.113 RESID 10 (K): ----- 0.046 ----- ----- ----- -0.481 RESID 11 (F): ----- 0.111 ----- ----- ----- 0.372 RESID 12 (G): ----- ----- ----- ----- ----- 0.987 RESID 13 (W): ----- 0.273 ----- ----- ----- 0.320 RESID 14 (P): ----- -0.301 ----- ----- ----- ----- RESID 15 (I): ----- -0.443 ----- ----- ----- 0.135 RESID 16 (V): ----- -0.741 ----- ----- ----- -0.656 RESID 17 (K): ----- -0.389 ----- ----- ----- 1.120 RESID 18 (K): ----- -0.282 ----- ----- ----- -0.644 RESID 19 (Y): ----- 0.517 ----- ----- ----- -0.589 RESID 20 (Y): ----- -0.530 ----- ----- ----- -0.261 RESID 21 (K): ----- -0.367 ----- ----- ----- 0.276 RESID 22 (Q): ----- -0.494 ----- ----- ----- 0.563 RESID 23 (I): ----- -0.261 ----- ----- ----- 0.791 RESID 24 (M): ----- 0.130 ----- ----- ----- 0.202 RESID 25 (Q): ----- -0.101 ----- ----- ----- -0.627 RESID 26 (F): ----- -0.463 ----- ----- ----- 0.443 RESID 27 (I): ----- 0.073 ----- ----- ----- 0.684 RESID 28 (G): ----- ----- ----- ----- ----- 0.360 RESID 29 (E): ----- -0.027 ----- ----- ----- -0.575 RESID 30 (G): ----- ----- ----- ----- ----- 0.091 RESID 31 (W): ----- 0.003 ----- ----- ----- 0.504 RESID 32 (A): ----- 0.091 ----- ----- ----- 0.373 RESID 33 (I): ----- -0.337 ----- ----- ----- 0.629 RESID 34 (N): ----- -0.529 ----- ----- ----- 0.339 RESID 35 (K): ----- -0.278 ----- ----- ----- -0.866 RESID 36 (I): ----- -0.186 ----- ----- ----- -0.528 RESID 37 (I): ----- -0.263 ----- ----- ----- 1.021 RESID 38 (D): ----- -0.078 ----- ----- ----- -0.051 RESID 39 (W): ----- -0.248 ----- ----- ----- -0.319 RESID 40 (I): ----- 0.254 ----- ----- ----- 0.750 RESID 41 (K): ----- -0.002 ----- ----- ----- 0.788 RESID 42 (K): ----- -0.041 ----- ----- ----- -0.273 RESID 43 (H): ----- 0.080 ----- ----- ----- 0.459 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 43 Average Difference: 0.128 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 40 Average Difference: -0.162 +/- 0.583 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.489 -0.406 RESID 3 (A): H 8.198 8.198 8.191 0.007 RESID 4 (I): HA 3.690 3.690 3.776 -0.086 RESID 4 (I): H 7.934 7.934 8.392 -0.458 RESID 5 (A): HA 3.975 3.975 3.746 0.229 RESID 5 (A): H 7.981 7.981 8.310 -0.329 RESID 6 (K): HA 4.077 4.077 4.023 0.054 RESID 6 (K): H 7.687 7.687 7.350 0.337 RESID 7 (L): HA 4.157 4.157 4.407 -0.250 RESID 7 (L): H 8.110 8.110 7.688 0.422 RESID 8 (V): HA 3.115 3.115 3.435 -0.320 RESID 8 (V): H 8.862 8.862 7.158 1.704 RESID 9 (A): HA 4.057 4.057 3.956 0.101 RESID 9 (A): H 7.800 7.800 7.523 0.277 RESID 10 (K): HA 4.069 4.069 4.055 0.014 RESID 10 (K): H 7.166 7.166 7.726 -0.560 RESID 11 (F): HA 4.832 4.832 4.491 0.341 RESID 11 (F): H 8.462 8.462 8.189 0.273 RESID 12 (G): H 8.519 8.519 7.554 0.965 RESID 13 (W): HA 4.673 4.673 4.445 0.228 RESID 13 (W): H 9.113 9.113 8.795 0.318 RESID 14 (P): HA 4.132 4.132 4.454 -0.322 RESID 15 (I): HA 3.827 3.827 4.295 -0.468 RESID 15 (I): H 7.897 7.897 7.708 0.189 RESID 16 (V): HA 3.428 3.428 4.077 -0.649 RESID 16 (V): H 7.325 7.325 7.994 -0.669 RESID 17 (K): HA 3.838 3.838 4.484 -0.646 RESID 17 (K): H 9.075 9.075 8.011 1.064 RESID 18 (K): HA 3.878 3.878 4.210 -0.332 RESID 18 (K): H 7.667 7.667 8.225 -0.558 RESID 19 (Y): HA 5.216 5.216 4.636 0.580 RESID 19 (Y): H 7.424 7.424 7.937 -0.513 RESID 20 (Y): HA 3.841 3.841 4.033 -0.192 RESID 20 (Y): H 7.385 7.385 7.920 -0.535 RESID 21 (K): HA 3.754 3.754 3.802 -0.048 RESID 21 (K): H 8.440 8.440 8.483 -0.043 RESID 22 (Q): HA 3.223 3.223 3.523 -0.300 RESID 22 (Q): H 7.899 7.899 7.934 -0.035 RESID 23 (I): HA 3.067 3.067 3.289 -0.222 RESID 23 (I): H 8.416 8.416 7.746 0.670 RESID 24 (M): HA 4.142 4.142 4.039 0.103 RESID 24 (M): H 8.107 8.107 8.401 -0.294 RESID 25 (Q): HA 3.834 3.834 3.954 -0.120 RESID 25 (Q): H 7.403 7.403 7.741 -0.338 RESID 26 (F): HA 3.604 3.604 4.069 -0.465 RESID 26 (F): H 7.835 7.835 7.309 0.526 RESID 27 (I): HA 3.770 3.770 3.896 -0.126 RESID 27 (I): H 8.628 8.628 8.095 0.533 RESID 28 (G): H 8.135 8.135 7.692 0.443 RESID 29 (E): HA 4.444 4.444 4.609 -0.165 RESID 29 (E): H 7.680 7.680 8.242 -0.562 RESID 30 (G): H 8.040 8.040 7.911 0.129 RESID 31 (W): HA 4.446 4.446 4.900 -0.454 RESID 31 (W): H 8.399 8.399 8.128 0.271 RESID 32 (A): HA 4.428 4.428 4.590 -0.162 RESID 32 (A): H 8.457 8.457 8.193 0.264 RESID 33 (I): HA 3.942 3.942 4.295 -0.353 RESID 33 (I): H 8.883 8.883 8.370 0.513 RESID 34 (N): HA 4.433 4.433 4.986 -0.553 RESID 34 (N): H 8.706 8.706 8.394 0.312 RESID 35 (K): HA 4.130 4.130 4.451 -0.321 RESID 35 (K): H 7.248 7.248 8.100 -0.852 RESID 36 (I): HA 3.820 3.820 3.867 -0.047 RESID 36 (I): H 7.849 7.849 8.349 -0.500 RESID 37 (I): HA 3.779 3.779 4.031 -0.252 RESID 37 (I): H 8.870 8.870 7.813 1.057 RESID 38 (D): HA 4.425 4.425 4.522 -0.097 RESID 38 (D): H 7.915 7.915 7.793 0.122 RESID 39 (W): HA 4.116 4.116 4.350 -0.234 RESID 39 (W): H 8.000 8.000 8.502 -0.502 RESID 40 (I): HA 3.184 3.184 3.116 0.068 RESID 40 (I): H 9.071 9.071 8.022 1.049 RESID 41 (K): HA 3.909 3.909 4.264 -0.355 RESID 41 (K): H 8.604 8.604 8.019 0.585 RESID 42 (K): HA 4.080 4.080 4.058 0.022 RESID 42 (K): H 7.309 7.309 7.765 -0.456 RESID 43 (H): HA 4.292 4.292 4.149 0.143 RESID 43 (H): H 7.913 7.913 7.386 0.527 N HA C CA CB H RESID 4 (I): ----- -0.086 ----- ----- ----- -0.458 RESID 5 (A): ----- 0.229 ----- ----- ----- -0.329 RESID 6 (K): ----- 0.054 ----- ----- ----- 0.337 RESID 7 (L): ----- -0.250 ----- ----- ----- 0.422 RESID 8 (V): ----- -0.320 ----- ----- ----- 1.704 RESID 9 (A): ----- 0.101 ----- ----- ----- 0.277 RESID 10 (K): ----- 0.014 ----- ----- ----- -0.560 RESID 11 (F): ----- 0.341 ----- ----- ----- 0.273 RESID 12 (G): ----- ----- ----- ----- ----- 0.965 RESID 13 (W): ----- 0.228 ----- ----- ----- 0.318 RESID 14 (P): ----- -0.322 ----- ----- ----- ----- RESID 15 (I): ----- -0.468 ----- ----- ----- 0.189 RESID 16 (V): ----- -0.649 ----- ----- ----- -0.669 RESID 17 (K): ----- -0.646 ----- ----- ----- 1.064 RESID 18 (K): ----- -0.332 ----- ----- ----- -0.558 RESID 19 (Y): ----- 0.580 ----- ----- ----- -0.513 RESID 20 (Y): ----- -0.192 ----- ----- ----- -0.535 RESID 21 (K): ----- -0.048 ----- ----- ----- -0.043 RESID 22 (Q): ----- -0.300 ----- ----- ----- -0.035 RESID 23 (I): ----- -0.222 ----- ----- ----- 0.670 RESID 24 (M): ----- 0.103 ----- ----- ----- -0.294 RESID 25 (Q): ----- -0.120 ----- ----- ----- -0.338 RESID 26 (F): ----- -0.465 ----- ----- ----- 0.526 RESID 27 (I): ----- -0.126 ----- ----- ----- 0.533 RESID 28 (G): ----- ----- ----- ----- ----- 0.443 RESID 29 (E): ----- -0.165 ----- ----- ----- -0.562 RESID 30 (G): ----- ----- ----- ----- ----- 0.129 RESID 31 (W): ----- -0.454 ----- ----- ----- 0.271 RESID 32 (A): ----- -0.162 ----- ----- ----- 0.264 RESID 33 (I): ----- -0.353 ----- ----- ----- 0.513 RESID 34 (N): ----- -0.553 ----- ----- ----- 0.312 RESID 35 (K): ----- -0.321 ----- ----- ----- -0.852 RESID 36 (I): ----- -0.047 ----- ----- ----- -0.500 RESID 37 (I): ----- -0.252 ----- ----- ----- 1.057 RESID 38 (D): ----- -0.097 ----- ----- ----- 0.122 RESID 39 (W): ----- -0.234 ----- ----- ----- -0.502 RESID 40 (I): ----- 0.068 ----- ----- ----- 1.049 RESID 41 (K): ----- -0.355 ----- ----- ----- 0.585 RESID 42 (K): ----- 0.022 ----- ----- ----- -0.456 RESID 43 (H): ----- 0.143 ----- ----- ----- 0.527 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 43 Average Difference: 0.124 +/- 0.287 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: 0.592 ppm Count: 40 Average Difference: -0.134 +/- 0.584 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.748 -0.665 RESID 3 (A): H 8.198 8.198 8.191 0.007 RESID 4 (I): HA 3.690 3.690 4.031 -0.341 RESID 4 (I): H 7.934 7.934 7.853 0.081 RESID 5 (A): HA 3.975 3.975 3.758 0.217 RESID 5 (A): H 7.981 7.981 8.386 -0.405 RESID 6 (K): HA 4.077 4.077 3.978 0.099 RESID 6 (K): H 7.687 7.687 7.613 0.074 RESID 7 (L): HA 4.157 4.157 4.298 -0.141 RESID 7 (L): H 8.110 8.110 7.850 0.260 RESID 8 (V): HA 3.115 3.115 3.379 -0.264 RESID 8 (V): H 8.862 8.862 7.216 1.646 RESID 9 (A): HA 4.057 4.057 3.944 0.113 RESID 9 (A): H 7.800 7.800 7.482 0.318 RESID 10 (K): HA 4.069 4.069 3.992 0.077 RESID 10 (K): H 7.166 7.166 7.666 -0.500 RESID 11 (F): HA 4.832 4.832 4.461 0.371 RESID 11 (F): H 8.462 8.462 7.993 0.469 RESID 12 (G): H 8.519 8.519 7.527 0.992 RESID 13 (W): HA 4.673 4.673 4.400 0.273 RESID 13 (W): H 9.113 9.113 8.784 0.329 RESID 14 (P): HA 4.132 4.132 4.424 -0.292 RESID 15 (I): HA 3.827 3.827 4.262 -0.435 RESID 15 (I): H 7.897 7.897 7.726 0.171 RESID 16 (V): HA 3.428 3.428 4.204 -0.776 RESID 16 (V): H 7.325 7.325 8.025 -0.700 RESID 17 (K): HA 3.838 3.838 4.248 -0.410 RESID 17 (K): H 9.075 9.075 8.030 1.045 RESID 18 (K): HA 3.878 3.878 4.154 -0.276 RESID 18 (K): H 7.667 7.667 8.326 -0.659 RESID 19 (Y): HA 5.216 5.216 4.756 0.460 RESID 19 (Y): H 7.424 7.424 7.973 -0.549 RESID 20 (Y): HA 3.841 3.841 4.425 -0.584 RESID 20 (Y): H 7.385 7.385 7.613 -0.228 RESID 21 (K): HA 3.754 3.754 4.183 -0.429 RESID 21 (K): H 8.440 8.440 8.243 0.197 RESID 22 (Q): HA 3.223 3.223 4.019 -0.796 RESID 22 (Q): H 7.899 7.899 7.390 0.509 RESID 23 (I): HA 3.067 3.067 3.322 -0.255 RESID 23 (I): H 8.416 8.416 7.579 0.837 RESID 24 (M): HA 4.142 4.142 4.002 0.140 RESID 24 (M): H 8.107 8.107 7.958 0.149 RESID 25 (Q): HA 3.834 3.834 3.891 -0.057 RESID 25 (Q): H 7.403 7.403 7.709 -0.306 RESID 26 (F): HA 3.604 3.604 4.119 -0.515 RESID 26 (F): H 7.835 7.835 7.423 0.412 RESID 27 (I): HA 3.770 3.770 3.753 0.017 RESID 27 (I): H 8.628 8.628 7.993 0.635 RESID 28 (G): H 8.135 8.135 7.649 0.486 RESID 29 (E): HA 4.444 4.444 4.476 -0.032 RESID 29 (E): H 7.680 7.680 8.181 -0.501 RESID 30 (G): H 8.040 8.040 7.968 0.072 RESID 31 (W): HA 4.446 4.446 4.528 -0.082 RESID 31 (W): H 8.399 8.399 7.953 0.446 RESID 32 (A): HA 4.428 4.428 4.431 -0.003 RESID 32 (A): H 8.457 8.457 8.115 0.342 RESID 33 (I): HA 3.942 3.942 4.211 -0.269 RESID 33 (I): H 8.883 8.883 8.339 0.544 RESID 34 (N): HA 4.433 4.433 4.940 -0.507 RESID 34 (N): H 8.706 8.706 8.137 0.569 RESID 35 (K): HA 4.130 4.130 4.347 -0.217 RESID 35 (K): H 7.248 7.248 8.273 -1.025 RESID 36 (I): HA 3.820 3.820 3.998 -0.178 RESID 36 (I): H 7.849 7.849 8.312 -0.463 RESID 37 (I): HA 3.779 3.779 4.049 -0.270 RESID 37 (I): H 8.870 8.870 7.804 1.066 RESID 38 (D): HA 4.425 4.425 4.467 -0.042 RESID 38 (D): H 7.915 7.915 7.796 0.119 RESID 39 (W): HA 4.116 4.116 4.334 -0.218 RESID 39 (W): H 8.000 8.000 8.325 -0.325 RESID 40 (I): HA 3.184 3.184 2.970 0.214 RESID 40 (I): H 9.071 9.071 8.235 0.836 RESID 41 (K): HA 3.909 3.909 3.847 0.062 RESID 41 (K): H 8.604 8.604 7.718 0.886 RESID 42 (K): HA 4.080 4.080 4.085 -0.005 RESID 42 (K): H 7.309 7.309 7.622 -0.313 RESID 43 (H): HA 4.292 4.292 4.279 0.013 RESID 43 (H): H 7.913 7.913 7.163 0.750 N HA C CA CB H RESID 4 (I): ----- -0.341 ----- ----- ----- 0.081 RESID 5 (A): ----- 0.217 ----- ----- ----- -0.405 RESID 6 (K): ----- 0.099 ----- ----- ----- 0.074 RESID 7 (L): ----- -0.141 ----- ----- ----- 0.260 RESID 8 (V): ----- -0.264 ----- ----- ----- 1.646 RESID 9 (A): ----- 0.113 ----- ----- ----- 0.318 RESID 10 (K): ----- 0.077 ----- ----- ----- -0.500 RESID 11 (F): ----- 0.371 ----- ----- ----- 0.469 RESID 12 (G): ----- ----- ----- ----- ----- 0.992 RESID 13 (W): ----- 0.273 ----- ----- ----- 0.329 RESID 14 (P): ----- -0.292 ----- ----- ----- ----- RESID 15 (I): ----- -0.435 ----- ----- ----- 0.171 RESID 16 (V): ----- -0.776 ----- ----- ----- -0.700 RESID 17 (K): ----- -0.410 ----- ----- ----- 1.045 RESID 18 (K): ----- -0.276 ----- ----- ----- -0.659 RESID 19 (Y): ----- 0.460 ----- ----- ----- -0.549 RESID 20 (Y): ----- -0.584 ----- ----- ----- -0.228 RESID 21 (K): ----- -0.429 ----- ----- ----- 0.197 RESID 22 (Q): ----- -0.796 ----- ----- ----- 0.509 RESID 23 (I): ----- -0.255 ----- ----- ----- 0.837 RESID 24 (M): ----- 0.140 ----- ----- ----- 0.149 RESID 25 (Q): ----- -0.057 ----- ----- ----- -0.306 RESID 26 (F): ----- -0.515 ----- ----- ----- 0.412 RESID 27 (I): ----- 0.017 ----- ----- ----- 0.635 RESID 28 (G): ----- ----- ----- ----- ----- 0.486 RESID 29 (E): ----- -0.032 ----- ----- ----- -0.501 RESID 30 (G): ----- ----- ----- ----- ----- 0.072 RESID 31 (W): ----- -0.082 ----- ----- ----- 0.446 RESID 32 (A): ----- -0.003 ----- ----- ----- 0.342 RESID 33 (I): ----- -0.269 ----- ----- ----- 0.544 RESID 34 (N): ----- -0.507 ----- ----- ----- 0.569 RESID 35 (K): ----- -0.217 ----- ----- ----- -1.025 RESID 36 (I): ----- -0.178 ----- ----- ----- -0.463 RESID 37 (I): ----- -0.270 ----- ----- ----- 1.066 RESID 38 (D): ----- -0.042 ----- ----- ----- 0.119 RESID 39 (W): ----- -0.218 ----- ----- ----- -0.325 RESID 40 (I): ----- 0.214 ----- ----- ----- 0.836 RESID 41 (K): ----- 0.062 ----- ----- ----- 0.886 RESID 42 (K): ----- -0.005 ----- ----- ----- -0.313 RESID 43 (H): ----- 0.013 ----- ----- ----- 0.750 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 43 Average Difference: 0.118 +/- 0.319 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: 0.608 ppm Count: 40 Average Difference: -0.207 +/- 0.579 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.765 -0.682 RESID 3 (A): H 8.198 8.198 7.977 0.221 RESID 4 (I): HA 3.690 3.690 4.308 -0.618 RESID 4 (I): H 7.934 7.934 8.047 -0.113 RESID 5 (A): HA 3.975 3.975 3.854 0.121 RESID 5 (A): H 7.981 7.981 8.346 -0.365 RESID 6 (K): HA 4.077 4.077 4.095 -0.018 RESID 6 (K): H 7.687 7.687 8.317 -0.630 RESID 7 (L): HA 4.157 4.157 4.444 -0.287 RESID 7 (L): H 8.110 8.110 7.920 0.190 RESID 8 (V): HA 3.115 3.115 3.456 -0.341 RESID 8 (V): H 8.862 8.862 7.290 1.572 RESID 9 (A): HA 4.057 4.057 3.973 0.084 RESID 9 (A): H 7.800 7.800 7.479 0.321 RESID 10 (K): HA 4.069 4.069 4.057 0.012 RESID 10 (K): H 7.166 7.166 7.651 -0.485 RESID 11 (F): HA 4.832 4.832 4.619 0.213 RESID 11 (F): H 8.462 8.462 8.485 -0.023 RESID 12 (G): H 8.519 8.519 7.531 0.988 RESID 13 (W): HA 4.673 4.673 4.432 0.241 RESID 13 (W): H 9.113 9.113 8.785 0.328 RESID 14 (P): HA 4.132 4.132 4.422 -0.290 RESID 15 (I): HA 3.827 3.827 4.287 -0.460 RESID 15 (I): H 7.897 7.897 7.675 0.222 RESID 16 (V): HA 3.428 3.428 4.067 -0.639 RESID 16 (V): H 7.325 7.325 7.998 -0.673 RESID 17 (K): HA 3.838 3.838 4.184 -0.346 RESID 17 (K): H 9.075 9.075 7.960 1.115 RESID 18 (K): HA 3.878 3.878 4.258 -0.380 RESID 18 (K): H 7.667 7.667 8.284 -0.617 RESID 19 (Y): HA 5.216 5.216 4.597 0.619 RESID 19 (Y): H 7.424 7.424 7.887 -0.463 RESID 20 (Y): HA 3.841 3.841 4.080 -0.239 RESID 20 (Y): H 7.385 7.385 7.855 -0.470 RESID 21 (K): HA 3.754 3.754 3.479 0.275 RESID 21 (K): H 8.440 8.440 8.122 0.318 RESID 22 (Q): HA 3.223 3.223 3.494 -0.271 RESID 22 (Q): H 7.899 7.899 7.851 0.048 RESID 23 (I): HA 3.067 3.067 3.261 -0.194 RESID 23 (I): H 8.416 8.416 7.676 0.740 RESID 24 (M): HA 4.142 4.142 3.848 0.294 RESID 24 (M): H 8.107 8.107 7.989 0.118 RESID 25 (Q): HA 3.834 3.834 3.859 -0.025 RESID 25 (Q): H 7.403 7.403 7.675 -0.272 RESID 26 (F): HA 3.604 3.604 4.077 -0.473 RESID 26 (F): H 7.835 7.835 7.353 0.482 RESID 27 (I): HA 3.770 3.770 3.682 0.088 RESID 27 (I): H 8.628 8.628 8.016 0.612 RESID 28 (G): H 8.135 8.135 7.710 0.425 RESID 29 (E): HA 4.444 4.444 4.493 -0.049 RESID 29 (E): H 7.680 7.680 8.191 -0.511 RESID 30 (G): H 8.040 8.040 7.969 0.071 RESID 31 (W): HA 4.446 4.446 4.590 -0.144 RESID 31 (W): H 8.399 8.399 7.986 0.413 RESID 32 (A): HA 4.428 4.428 4.358 0.070 RESID 32 (A): H 8.457 8.457 8.079 0.378 RESID 33 (I): HA 3.942 3.942 4.236 -0.294 RESID 33 (I): H 8.883 8.883 8.412 0.471 RESID 34 (N): HA 4.433 4.433 4.911 -0.478 RESID 34 (N): H 8.706 8.706 8.329 0.377 RESID 35 (K): HA 4.130 4.130 4.437 -0.307 RESID 35 (K): H 7.248 7.248 8.068 -0.820 RESID 36 (I): HA 3.820 3.820 3.948 -0.128 RESID 36 (I): H 7.849 7.849 8.389 -0.540 RESID 37 (I): HA 3.779 3.779 4.009 -0.230 RESID 37 (I): H 8.870 8.870 7.595 1.275 RESID 38 (D): HA 4.425 4.425 4.474 -0.049 RESID 38 (D): H 7.915 7.915 7.809 0.106 RESID 39 (W): HA 4.116 4.116 4.377 -0.261 RESID 39 (W): H 8.000 8.000 8.649 -0.649 RESID 40 (I): HA 3.184 3.184 3.191 -0.007 RESID 40 (I): H 9.071 9.071 7.776 1.295 RESID 41 (K): HA 3.909 3.909 4.312 -0.403 RESID 41 (K): H 8.604 8.604 8.029 0.575 RESID 42 (K): HA 4.080 4.080 4.344 -0.264 RESID 42 (K): H 7.309 7.309 7.546 -0.237 RESID 43 (H): HA 4.292 4.292 4.499 -0.207 RESID 43 (H): H 7.913 7.913 7.953 -0.040 N HA C CA CB H RESID 4 (I): ----- -0.618 ----- ----- ----- -0.113 RESID 5 (A): ----- 0.121 ----- ----- ----- -0.365 RESID 6 (K): ----- -0.018 ----- ----- ----- -0.630 RESID 7 (L): ----- -0.287 ----- ----- ----- 0.190 RESID 8 (V): ----- -0.341 ----- ----- ----- 1.572 RESID 9 (A): ----- 0.084 ----- ----- ----- 0.321 RESID 10 (K): ----- 0.012 ----- ----- ----- -0.485 RESID 11 (F): ----- 0.213 ----- ----- ----- -0.023 RESID 12 (G): ----- ----- ----- ----- ----- 0.988 RESID 13 (W): ----- 0.241 ----- ----- ----- 0.328 RESID 14 (P): ----- -0.290 ----- ----- ----- ----- RESID 15 (I): ----- -0.460 ----- ----- ----- 0.222 RESID 16 (V): ----- -0.639 ----- ----- ----- -0.673 RESID 17 (K): ----- -0.346 ----- ----- ----- 1.115 RESID 18 (K): ----- -0.380 ----- ----- ----- -0.617 RESID 19 (Y): ----- 0.619 ----- ----- ----- -0.463 RESID 20 (Y): ----- -0.239 ----- ----- ----- -0.470 RESID 21 (K): ----- 0.275 ----- ----- ----- 0.318 RESID 22 (Q): ----- -0.271 ----- ----- ----- 0.048 RESID 23 (I): ----- -0.194 ----- ----- ----- 0.740 RESID 24 (M): ----- 0.294 ----- ----- ----- 0.118 RESID 25 (Q): ----- -0.025 ----- ----- ----- -0.272 RESID 26 (F): ----- -0.473 ----- ----- ----- 0.482 RESID 27 (I): ----- 0.088 ----- ----- ----- 0.612 RESID 28 (G): ----- ----- ----- ----- ----- 0.425 RESID 29 (E): ----- -0.049 ----- ----- ----- -0.511 RESID 30 (G): ----- ----- ----- ----- ----- 0.071 RESID 31 (W): ----- -0.144 ----- ----- ----- 0.413 RESID 32 (A): ----- 0.070 ----- ----- ----- 0.378 RESID 33 (I): ----- -0.294 ----- ----- ----- 0.471 RESID 34 (N): ----- -0.478 ----- ----- ----- 0.377 RESID 35 (K): ----- -0.307 ----- ----- ----- -0.820 RESID 36 (I): ----- -0.128 ----- ----- ----- -0.540 RESID 37 (I): ----- -0.230 ----- ----- ----- 1.275 RESID 38 (D): ----- -0.049 ----- ----- ----- 0.106 RESID 39 (W): ----- -0.261 ----- ----- ----- -0.649 RESID 40 (I): ----- -0.007 ----- ----- ----- 1.295 RESID 41 (K): ----- -0.403 ----- ----- ----- 0.575 RESID 42 (K): ----- -0.264 ----- ----- ----- -0.237 RESID 43 (H): ----- -0.207 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 43 Average Difference: 0.120 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 40 Average Difference: -0.144 +/- 0.595 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.721 -0.638 RESID 3 (A): H 8.198 8.198 8.185 0.013 RESID 4 (I): HA 3.690 3.690 4.033 -0.343 RESID 4 (I): H 7.934 7.934 7.893 0.041 RESID 5 (A): HA 3.975 3.975 3.822 0.153 RESID 5 (A): H 7.981 7.981 8.403 -0.422 RESID 6 (K): HA 4.077 4.077 4.062 0.015 RESID 6 (K): H 7.687 7.687 7.595 0.092 RESID 7 (L): HA 4.157 4.157 4.508 -0.351 RESID 7 (L): H 8.110 8.110 8.048 0.062 RESID 8 (V): HA 3.115 3.115 3.500 -0.385 RESID 8 (V): H 8.862 8.862 7.067 1.795 RESID 9 (A): HA 4.057 4.057 4.019 0.038 RESID 9 (A): H 7.800 7.800 7.481 0.319 RESID 10 (K): HA 4.069 4.069 4.058 0.011 RESID 10 (K): H 7.166 7.166 7.732 -0.566 RESID 11 (F): HA 4.832 4.832 4.760 0.072 RESID 11 (F): H 8.462 8.462 8.260 0.202 RESID 12 (G): H 8.519 8.519 7.548 0.971 RESID 13 (W): HA 4.673 4.673 4.396 0.277 RESID 13 (W): H 9.113 9.113 8.811 0.302 RESID 14 (P): HA 4.132 4.132 4.432 -0.300 RESID 15 (I): HA 3.827 3.827 4.291 -0.464 RESID 15 (I): H 7.897 7.897 7.774 0.123 RESID 16 (V): HA 3.428 3.428 4.152 -0.724 RESID 16 (V): H 7.325 7.325 8.020 -0.695 RESID 17 (K): HA 3.838 3.838 4.218 -0.380 RESID 17 (K): H 9.075 9.075 7.971 1.104 RESID 18 (K): HA 3.878 3.878 4.159 -0.281 RESID 18 (K): H 7.667 7.667 8.276 -0.609 RESID 19 (Y): HA 5.216 5.216 4.684 0.532 RESID 19 (Y): H 7.424 7.424 8.031 -0.607 RESID 20 (Y): HA 3.841 3.841 4.223 -0.382 RESID 20 (Y): H 7.385 7.385 7.740 -0.355 RESID 21 (K): HA 3.754 3.754 3.831 -0.077 RESID 21 (K): H 8.440 8.440 8.246 0.194 RESID 22 (Q): HA 3.223 3.223 3.725 -0.502 RESID 22 (Q): H 7.899 7.899 7.207 0.692 RESID 23 (I): HA 3.067 3.067 3.410 -0.343 RESID 23 (I): H 8.416 8.416 8.106 0.310 RESID 24 (M): HA 4.142 4.142 4.158 -0.016 RESID 24 (M): H 8.107 8.107 7.541 0.566 RESID 25 (Q): HA 3.834 3.834 3.852 -0.018 RESID 25 (Q): H 7.403 7.403 7.883 -0.480 RESID 26 (F): HA 3.604 3.604 4.055 -0.451 RESID 26 (F): H 7.835 7.835 7.582 0.253 RESID 27 (I): HA 3.770 3.770 3.680 0.090 RESID 27 (I): H 8.628 8.628 7.473 1.155 RESID 28 (G): H 8.135 8.135 7.824 0.311 RESID 29 (E): HA 4.444 4.444 4.487 -0.043 RESID 29 (E): H 7.680 7.680 8.216 -0.536 RESID 30 (G): H 8.040 8.040 7.971 0.069 RESID 31 (W): HA 4.446 4.446 4.592 -0.146 RESID 31 (W): H 8.399 8.399 7.964 0.435 RESID 32 (A): HA 4.428 4.428 4.495 -0.067 RESID 32 (A): H 8.457 8.457 8.117 0.340 RESID 33 (I): HA 3.942 3.942 4.196 -0.254 RESID 33 (I): H 8.883 8.883 8.347 0.536 RESID 34 (N): HA 4.433 4.433 4.885 -0.452 RESID 34 (N): H 8.706 8.706 8.395 0.311 RESID 35 (K): HA 4.130 4.130 4.373 -0.243 RESID 35 (K): H 7.248 7.248 8.325 -1.077 RESID 36 (I): HA 3.820 3.820 3.872 -0.052 RESID 36 (I): H 7.849 7.849 8.142 -0.293 RESID 37 (I): HA 3.779 3.779 4.008 -0.229 RESID 37 (I): H 8.870 8.870 7.404 1.466 RESID 38 (D): HA 4.425 4.425 4.411 0.014 RESID 38 (D): H 7.915 7.915 8.344 -0.429 RESID 39 (W): HA 4.116 4.116 4.371 -0.255 RESID 39 (W): H 8.000 8.000 8.143 -0.143 RESID 40 (I): HA 3.184 3.184 3.050 0.134 RESID 40 (I): H 9.071 9.071 8.171 0.900 RESID 41 (K): HA 3.909 3.909 4.052 -0.143 RESID 41 (K): H 8.604 8.604 7.839 0.765 RESID 42 (K): HA 4.080 4.080 4.105 -0.025 RESID 42 (K): H 7.309 7.309 7.695 -0.386 RESID 43 (H): HA 4.292 4.292 4.218 0.074 RESID 43 (H): H 7.913 7.913 7.426 0.487 N HA C CA CB H RESID 4 (I): ----- -0.343 ----- ----- ----- 0.041 RESID 5 (A): ----- 0.153 ----- ----- ----- -0.422 RESID 6 (K): ----- 0.015 ----- ----- ----- 0.092 RESID 7 (L): ----- -0.351 ----- ----- ----- 0.062 RESID 8 (V): ----- -0.385 ----- ----- ----- 1.795 RESID 9 (A): ----- 0.038 ----- ----- ----- 0.319 RESID 10 (K): ----- 0.011 ----- ----- ----- -0.566 RESID 11 (F): ----- 0.072 ----- ----- ----- 0.202 RESID 12 (G): ----- ----- ----- ----- ----- 0.971 RESID 13 (W): ----- 0.277 ----- ----- ----- 0.302 RESID 14 (P): ----- -0.300 ----- ----- ----- ----- RESID 15 (I): ----- -0.464 ----- ----- ----- 0.123 RESID 16 (V): ----- -0.724 ----- ----- ----- -0.695 RESID 17 (K): ----- -0.380 ----- ----- ----- 1.104 RESID 18 (K): ----- -0.281 ----- ----- ----- -0.609 RESID 19 (Y): ----- 0.532 ----- ----- ----- -0.607 RESID 20 (Y): ----- -0.382 ----- ----- ----- -0.355 RESID 21 (K): ----- -0.077 ----- ----- ----- 0.194 RESID 22 (Q): ----- -0.502 ----- ----- ----- 0.692 RESID 23 (I): ----- -0.343 ----- ----- ----- 0.310 RESID 24 (M): ----- -0.016 ----- ----- ----- 0.566 RESID 25 (Q): ----- -0.018 ----- ----- ----- -0.480 RESID 26 (F): ----- -0.451 ----- ----- ----- 0.253 RESID 27 (I): ----- 0.090 ----- ----- ----- 1.155 RESID 28 (G): ----- ----- ----- ----- ----- 0.311 RESID 29 (E): ----- -0.043 ----- ----- ----- -0.536 RESID 30 (G): ----- ----- ----- ----- ----- 0.069 RESID 31 (W): ----- -0.146 ----- ----- ----- 0.435 RESID 32 (A): ----- -0.067 ----- ----- ----- 0.340 RESID 33 (I): ----- -0.254 ----- ----- ----- 0.536 RESID 34 (N): ----- -0.452 ----- ----- ----- 0.311 RESID 35 (K): ----- -0.243 ----- ----- ----- -1.077 RESID 36 (I): ----- -0.052 ----- ----- ----- -0.293 RESID 37 (I): ----- -0.229 ----- ----- ----- 1.466 RESID 38 (D): ----- 0.014 ----- ----- ----- -0.429 RESID 39 (W): ----- -0.255 ----- ----- ----- -0.143 RESID 40 (I): ----- 0.134 ----- ----- ----- 0.900 RESID 41 (K): ----- -0.143 ----- ----- ----- 0.765 RESID 42 (K): ----- -0.025 ----- ----- ----- -0.386 RESID 43 (H): ----- 0.074 ----- ----- ----- 0.487 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 43 Average Difference: 0.125 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 40 Average Difference: -0.180 +/- 0.624 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.083 4.083 4.402 -0.319 RESID 3 (A): H 8.198 8.198 7.923 0.275 RESID 4 (I): HA 3.690 3.690 3.959 -0.269 RESID 4 (I): H 7.934 7.934 8.013 -0.079 RESID 5 (A): HA 3.975 3.975 3.834 0.141 RESID 5 (A): H 7.981 7.981 8.293 -0.312 RESID 6 (K): HA 4.077 4.077 4.085 -0.008 RESID 6 (K): H 7.687 7.687 7.340 0.347 RESID 7 (L): HA 4.157 4.157 4.365 -0.208 RESID 7 (L): H 8.110 8.110 7.725 0.385 RESID 8 (V): HA 3.115 3.115 3.480 -0.365 RESID 8 (V): H 8.862 8.862 7.225 1.637 RESID 9 (A): HA 4.057 4.057 3.985 0.072 RESID 9 (A): H 7.800 7.800 7.427 0.373 RESID 10 (K): HA 4.069 4.069 4.072 -0.003 RESID 10 (K): H 7.166 7.166 7.608 -0.442 RESID 11 (F): HA 4.832 4.832 4.614 0.218 RESID 11 (F): H 8.462 8.462 8.250 0.212 RESID 12 (G): H 8.519 8.519 7.544 0.975 RESID 13 (W): HA 4.673 4.673 4.398 0.275 RESID 13 (W): H 9.113 9.113 8.797 0.316 RESID 14 (P): HA 4.132 4.132 4.431 -0.299 RESID 15 (I): HA 3.827 3.827 4.291 -0.464 RESID 15 (I): H 7.897 7.897 7.765 0.132 RESID 16 (V): HA 3.428 3.428 4.151 -0.723 RESID 16 (V): H 7.325 7.325 8.035 -0.710 RESID 17 (K): HA 3.838 3.838 4.231 -0.393 RESID 17 (K): H 9.075 9.075 7.960 1.115 RESID 18 (K): HA 3.878 3.878 4.170 -0.292 RESID 18 (K): H 7.667 7.667 8.297 -0.630 RESID 19 (Y): HA 5.216 5.216 4.671 0.545 RESID 19 (Y): H 7.424 7.424 7.985 -0.561 RESID 20 (Y): HA 3.841 3.841 4.349 -0.508 RESID 20 (Y): H 7.385 7.385 7.709 -0.324 RESID 21 (K): HA 3.754 3.754 4.209 -0.455 RESID 21 (K): H 8.440 8.440 8.084 0.356 RESID 22 (Q): HA 3.223 3.223 3.966 -0.743 RESID 22 (Q): H 7.899 7.899 7.269 0.630 RESID 23 (I): HA 3.067 3.067 3.324 -0.257 RESID 23 (I): H 8.416 8.416 7.623 0.793 RESID 24 (M): HA 4.142 4.142 3.979 0.163 RESID 24 (M): H 8.107 8.107 7.901 0.206 RESID 25 (Q): HA 3.834 3.834 3.887 -0.053 RESID 25 (Q): H 7.403 7.403 7.791 -0.388 RESID 26 (F): HA 3.604 3.604 4.028 -0.424 RESID 26 (F): H 7.835 7.835 7.346 0.489 RESID 27 (I): HA 3.770 3.770 3.683 0.087 RESID 27 (I): H 8.628 8.628 7.949 0.679 RESID 28 (G): H 8.135 8.135 7.731 0.404 RESID 29 (E): HA 4.444 4.444 4.477 -0.033 RESID 29 (E): H 7.680 7.680 8.177 -0.497 RESID 30 (G): H 8.040 8.040 7.952 0.088 RESID 31 (W): HA 4.446 4.446 4.557 -0.111 RESID 31 (W): H 8.399 8.399 7.973 0.426 RESID 32 (A): HA 4.428 4.428 4.396 0.032 RESID 32 (A): H 8.457 8.457 8.083 0.374 RESID 33 (I): HA 3.942 3.942 4.259 -0.317 RESID 33 (I): H 8.883 8.883 8.434 0.449 RESID 34 (N): HA 4.433 4.433 4.956 -0.523 RESID 34 (N): H 8.706 8.706 8.317 0.389 RESID 35 (K): HA 4.130 4.130 4.397 -0.267 RESID 35 (K): H 7.248 7.248 8.119 -0.871 RESID 36 (I): HA 3.820 3.820 3.995 -0.175 RESID 36 (I): H 7.849 7.849 8.387 -0.538 RESID 37 (I): HA 3.779 3.779 3.984 -0.205 RESID 37 (I): H 8.870 8.870 7.610 1.260 RESID 38 (D): HA 4.425 4.425 4.475 -0.050 RESID 38 (D): H 7.915 7.915 7.887 0.028 RESID 39 (W): HA 4.116 4.116 4.453 -0.337 RESID 39 (W): H 8.000 8.000 8.493 -0.493 RESID 40 (I): HA 3.184 3.184 3.036 0.148 RESID 40 (I): H 9.071 9.071 8.071 1.000 RESID 41 (K): HA 3.909 3.909 4.281 -0.372 RESID 41 (K): H 8.604 8.604 7.926 0.678 RESID 42 (K): HA 4.080 4.080 4.323 -0.243 RESID 42 (K): H 7.309 7.309 7.560 -0.251 RESID 43 (H): HA 4.292 4.292 4.539 -0.247 RESID 43 (H): H 7.913 7.913 7.825 0.088 N HA C CA CB H RESID 4 (I): ----- -0.269 ----- ----- ----- -0.079 RESID 5 (A): ----- 0.141 ----- ----- ----- -0.312 RESID 6 (K): ----- -0.008 ----- ----- ----- 0.347 RESID 7 (L): ----- -0.208 ----- ----- ----- 0.385 RESID 8 (V): ----- -0.365 ----- ----- ----- 1.637 RESID 9 (A): ----- 0.072 ----- ----- ----- 0.373 RESID 10 (K): ----- -0.003 ----- ----- ----- -0.442 RESID 11 (F): ----- 0.218 ----- ----- ----- 0.212 RESID 12 (G): ----- ----- ----- ----- ----- 0.975 RESID 13 (W): ----- 0.275 ----- ----- ----- 0.316 RESID 14 (P): ----- -0.299 ----- ----- ----- ----- RESID 15 (I): ----- -0.464 ----- ----- ----- 0.132 RESID 16 (V): ----- -0.723 ----- ----- ----- -0.710 RESID 17 (K): ----- -0.393 ----- ----- ----- 1.115 RESID 18 (K): ----- -0.292 ----- ----- ----- -0.630 RESID 19 (Y): ----- 0.545 ----- ----- ----- -0.561 RESID 20 (Y): ----- -0.508 ----- ----- ----- -0.324 RESID 21 (K): ----- -0.455 ----- ----- ----- 0.356 RESID 22 (Q): ----- -0.743 ----- ----- ----- 0.630 RESID 23 (I): ----- -0.257 ----- ----- ----- 0.793 RESID 24 (M): ----- 0.163 ----- ----- ----- 0.206 RESID 25 (Q): ----- -0.053 ----- ----- ----- -0.388 RESID 26 (F): ----- -0.424 ----- ----- ----- 0.489 RESID 27 (I): ----- 0.087 ----- ----- ----- 0.679 RESID 28 (G): ----- ----- ----- ----- ----- 0.404 RESID 29 (E): ----- -0.033 ----- ----- ----- -0.497 RESID 30 (G): ----- ----- ----- ----- ----- 0.088 RESID 31 (W): ----- -0.111 ----- ----- ----- 0.426 RESID 32 (A): ----- 0.032 ----- ----- ----- 0.374 RESID 33 (I): ----- -0.317 ----- ----- ----- 0.449 RESID 34 (N): ----- -0.523 ----- ----- ----- 0.389 RESID 35 (K): ----- -0.267 ----- ----- ----- -0.871 RESID 36 (I): ----- -0.175 ----- ----- ----- -0.538 RESID 37 (I): ----- -0.205 ----- ----- ----- 1.260 RESID 38 (D): ----- -0.050 ----- ----- ----- 0.028 RESID 39 (W): ----- -0.337 ----- ----- ----- -0.493 RESID 40 (I): ----- 0.148 ----- ----- ----- 1.000 RESID 41 (K): ----- -0.372 ----- ----- ----- 0.678 RESID 42 (K): ----- -0.243 ----- ----- ----- -0.251 RESID 43 (H): ----- -0.247 ----- ----- ----- 0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 43 Average Difference: 0.141 +/- 0.298 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: 0.606 ppm Count: 40 Average Difference: -0.200 +/- 0.579 ppm