For BMRB entry 18865: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.158 0.344 RESID 2 (R): H 8.772 8.772 8.298 0.474 RESID 3 (K): HA 4.376 4.376 4.109 0.267 RESID 3 (K): H 8.381 8.381 8.219 0.162 RESID 4 (H): HA 4.861 4.861 3.780 1.081 RESID 4 (H): H 8.521 8.521 7.244 1.277 RESID 5 (L): HA 4.502 4.502 4.658 -0.156 RESID 5 (L): H 8.459 8.459 7.618 0.841 RESID 6 (G): H 8.393 8.393 8.290 0.103 RESID 7 (G): H 8.631 8.631 8.027 0.604 RESID 8 (C): HA 4.518 4.518 4.223 0.295 RESID 8 (C): H 8.819 8.819 8.599 0.220 RESID 9 (W): HA 4.440 4.440 4.357 0.083 RESID 9 (W): H 8.130 8.130 8.515 -0.385 RESID 10 (L): HA 4.017 4.017 3.411 0.606 RESID 10 (L): H 7.752 7.752 7.844 -0.092 RESID 11 (A): HA 3.970 3.970 3.987 -0.017 RESID 11 (A): H 7.864 7.864 7.643 0.221 RESID 12 (I): HA 3.642 3.642 3.665 -0.023 RESID 12 (I): H 7.995 7.995 7.261 0.734 RESID 13 (V): HA 3.623 3.623 3.362 0.261 RESID 13 (V): H 8.256 8.256 6.725 1.531 RESID 14 (C): HA 4.080 4.080 3.921 0.159 RESID 14 (C): H 8.302 8.302 8.527 -0.225 RESID 15 (V): HA 3.767 3.767 1.871 1.896 RESID 15 (V): H 8.239 8.239 7.214 1.025 RESID 16 (L): HA 4.173 4.173 3.976 0.197 RESID 16 (L): H 8.379 8.379 7.090 1.289 RESID 17 (L): HA 4.157 4.157 4.127 0.030 RESID 17 (L): H 8.568 8.568 8.020 0.548 RESID 18 (F): HA 4.361 4.361 4.687 -0.326 RESID 18 (F): H 8.632 8.632 7.828 0.804 RESID 19 (S): HA 4.298 4.298 4.171 0.127 RESID 19 (S): H 8.427 8.427 8.067 0.360 RESID 20 (Q): HA 4.407 4.407 4.039 0.368 RESID 20 (Q): H 7.974 7.974 7.958 0.016 RESID 21 (L): HA 4.297 4.297 4.047 0.250 RESID 21 (L): H 8.125 8.125 7.565 0.560 RESID 22 (S): HA 4.340 4.340 4.391 -0.051 RESID 22 (S): H 8.130 8.130 8.077 0.053 RESID 23 (S): HA 4.533 4.533 4.526 0.007 RESID 23 (S): H 7.952 7.952 7.821 0.131 RESID 24 (V): HA 4.079 4.079 3.936 0.143 RESID 24 (V): H 7.849 7.849 7.691 0.158 RESID 25 (K): HA 4.345 4.345 4.502 -0.157 RESID 25 (K): H 8.115 8.115 7.946 0.169 RESID 26 (A): HA 4.407 4.407 4.548 -0.141 RESID 26 (A): H 8.052 8.052 7.452 0.600 RESID 27 (R): HA 4.438 4.438 4.143 0.295 RESID 27 (R): H 8.053 8.053 8.785 -0.732 RESID 28 (G): H 8.255 8.255 7.905 0.350 RESID 29 (I): HA 4.316 4.316 3.753 0.563 RESID 29 (I): H 7.863 7.863 8.028 -0.165 N HA C CA CB H RESID 3 (K): ----- 0.267 ----- ----- ----- 0.162 RESID 4 (H): ----- 1.081 ----- ----- ----- 1.277 RESID 5 (L): ----- -0.156 ----- ----- ----- 0.841 RESID 6 (G): ----- ----- ----- ----- ----- 0.103 RESID 7 (G): ----- ----- ----- ----- ----- 0.604 RESID 8 (C): ----- 0.295 ----- ----- ----- 0.220 RESID 9 (W): ----- 0.083 ----- ----- ----- -0.385 RESID 10 (L): ----- 0.606 ----- ----- ----- -0.092 RESID 11 (A): ----- -0.017 ----- ----- ----- 0.221 RESID 12 (I): ----- -0.023 ----- ----- ----- 0.734 RESID 13 (V): ----- 0.261 ----- ----- ----- 1.531 RESID 14 (C): ----- 0.159 ----- ----- ----- -0.225 RESID 15 (V): ----- 1.896 ----- ----- ----- 1.025 RESID 16 (L): ----- 0.197 ----- ----- ----- 1.289 RESID 17 (L): ----- 0.030 ----- ----- ----- 0.548 RESID 18 (F): ----- -0.326 ----- ----- ----- 0.804 RESID 19 (S): ----- 0.127 ----- ----- ----- 0.360 RESID 20 (Q): ----- 0.368 ----- ----- ----- 0.016 RESID 21 (L): ----- 0.250 ----- ----- ----- 0.560 RESID 22 (S): ----- -0.051 ----- ----- ----- 0.053 RESID 23 (S): ----- 0.007 ----- ----- ----- 0.131 RESID 24 (V): ----- 0.143 ----- ----- ----- 0.158 RESID 25 (K): ----- -0.157 ----- ----- ----- 0.169 RESID 26 (A): ----- -0.141 ----- ----- ----- 0.600 RESID 27 (R): ----- 0.295 ----- ----- ----- -0.732 RESID 28 (G): ----- ----- ----- ----- ----- 0.350 RESID 29 (I): ----- 0.563 ----- ----- ----- -0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 31 Average Difference: -0.235 +/- 0.425 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: 0.637 ppm Count: 28 Average Difference: -0.380 +/- 0.521 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.505 -0.003 RESID 2 (R): H 8.772 8.772 8.829 -0.057 RESID 3 (K): HA 4.376 4.376 4.135 0.241 RESID 3 (K): H 8.381 8.381 8.270 0.111 RESID 4 (H): HA 4.861 4.861 3.899 0.962 RESID 4 (H): H 8.521 8.521 7.196 1.325 RESID 5 (L): HA 4.502 4.502 4.601 -0.099 RESID 5 (L): H 8.459 8.459 7.907 0.552 RESID 6 (G): H 8.393 8.393 8.324 0.069 RESID 7 (G): H 8.631 8.631 7.647 0.984 RESID 8 (C): HA 4.518 4.518 4.274 0.244 RESID 8 (C): H 8.819 8.819 8.519 0.300 RESID 9 (W): HA 4.440 4.440 4.311 0.129 RESID 9 (W): H 8.130 8.130 8.477 -0.347 RESID 10 (L): HA 4.017 4.017 3.500 0.517 RESID 10 (L): H 7.752 7.752 8.047 -0.295 RESID 11 (A): HA 3.970 3.970 3.995 -0.025 RESID 11 (A): H 7.864 7.864 7.554 0.310 RESID 12 (I): HA 3.642 3.642 3.628 0.014 RESID 12 (I): H 7.995 7.995 7.253 0.742 RESID 13 (V): HA 3.623 3.623 3.349 0.274 RESID 13 (V): H 8.256 8.256 6.751 1.505 RESID 14 (C): HA 4.080 4.080 4.027 0.053 RESID 14 (C): H 8.302 8.302 8.542 -0.240 RESID 15 (V): HA 3.767 3.767 2.373 1.394 RESID 15 (V): H 8.239 8.239 7.267 0.972 RESID 16 (L): HA 4.173 4.173 4.152 0.021 RESID 16 (L): H 8.379 8.379 7.527 0.852 RESID 17 (L): HA 4.157 4.157 4.455 -0.298 RESID 17 (L): H 8.568 8.568 7.352 1.216 RESID 18 (F): HA 4.361 4.361 4.662 -0.301 RESID 18 (F): H 8.632 8.632 8.651 -0.019 RESID 19 (S): HA 4.298 4.298 4.074 0.224 RESID 19 (S): H 8.427 8.427 7.655 0.772 RESID 20 (Q): HA 4.407 4.407 4.096 0.311 RESID 20 (Q): H 7.974 7.974 7.408 0.566 RESID 21 (L): HA 4.297 4.297 4.104 0.193 RESID 21 (L): H 8.125 8.125 7.465 0.660 RESID 22 (S): HA 4.340 4.340 4.370 -0.030 RESID 22 (S): H 8.130 8.130 8.254 -0.124 RESID 23 (S): HA 4.533 4.533 4.405 0.128 RESID 23 (S): H 7.952 7.952 8.001 -0.049 RESID 24 (V): HA 4.079 4.079 4.007 0.072 RESID 24 (V): H 7.849 7.849 7.420 0.429 RESID 25 (K): HA 4.345 4.345 4.567 -0.222 RESID 25 (K): H 8.115 8.115 8.005 0.110 RESID 26 (A): HA 4.407 4.407 4.553 -0.146 RESID 26 (A): H 8.052 8.052 7.332 0.720 RESID 27 (R): HA 4.438 4.438 4.000 0.438 RESID 27 (R): H 8.053 8.053 8.824 -0.771 RESID 28 (G): H 8.255 8.255 8.219 0.036 RESID 29 (I): HA 4.316 4.316 3.826 0.490 RESID 29 (I): H 7.863 7.863 7.863 0.000 N HA C CA CB H RESID 3 (K): ----- 0.241 ----- ----- ----- 0.111 RESID 4 (H): ----- 0.962 ----- ----- ----- 1.325 RESID 5 (L): ----- -0.099 ----- ----- ----- 0.552 RESID 6 (G): ----- ----- ----- ----- ----- 0.069 RESID 7 (G): ----- ----- ----- ----- ----- 0.984 RESID 8 (C): ----- 0.244 ----- ----- ----- 0.300 RESID 9 (W): ----- 0.129 ----- ----- ----- -0.347 RESID 10 (L): ----- 0.517 ----- ----- ----- -0.295 RESID 11 (A): ----- -0.025 ----- ----- ----- 0.310 RESID 12 (I): ----- 0.014 ----- ----- ----- 0.742 RESID 13 (V): ----- 0.274 ----- ----- ----- 1.505 RESID 14 (C): ----- 0.053 ----- ----- ----- -0.240 RESID 15 (V): ----- 1.394 ----- ----- ----- 0.972 RESID 16 (L): ----- 0.021 ----- ----- ----- 0.852 RESID 17 (L): ----- -0.298 ----- ----- ----- 1.216 RESID 18 (F): ----- -0.301 ----- ----- ----- -0.019 RESID 19 (S): ----- 0.224 ----- ----- ----- 0.772 RESID 20 (Q): ----- 0.311 ----- ----- ----- 0.566 RESID 21 (L): ----- 0.193 ----- ----- ----- 0.660 RESID 22 (S): ----- -0.030 ----- ----- ----- -0.124 RESID 23 (S): ----- 0.128 ----- ----- ----- -0.049 RESID 24 (V): ----- 0.072 ----- ----- ----- 0.429 RESID 25 (K): ----- -0.222 ----- ----- ----- 0.110 RESID 26 (A): ----- -0.146 ----- ----- ----- 0.720 RESID 27 (R): ----- 0.438 ----- ----- ----- -0.771 RESID 28 (G): ----- ----- ----- ----- ----- 0.036 RESID 29 (I): ----- 0.490 ----- ----- ----- 0.000 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 31 Average Difference: -0.175 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 28 Average Difference: -0.369 +/- 0.556 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.251 0.251 RESID 2 (R): H 8.772 8.772 8.376 0.396 RESID 3 (K): HA 4.376 4.376 3.886 0.490 RESID 3 (K): H 8.381 8.381 8.303 0.078 RESID 4 (H): HA 4.861 4.861 3.975 0.886 RESID 4 (H): H 8.521 8.521 7.008 1.513 RESID 5 (L): HA 4.502 4.502 4.657 -0.155 RESID 5 (L): H 8.459 8.459 7.940 0.519 RESID 6 (G): H 8.393 8.393 8.366 0.027 RESID 7 (G): H 8.631 8.631 7.621 1.010 RESID 8 (C): HA 4.518 4.518 4.317 0.201 RESID 8 (C): H 8.819 8.819 8.573 0.246 RESID 9 (W): HA 4.440 4.440 4.336 0.104 RESID 9 (W): H 8.130 8.130 8.463 -0.333 RESID 10 (L): HA 4.017 4.017 3.382 0.635 RESID 10 (L): H 7.752 7.752 8.103 -0.351 RESID 11 (A): HA 3.970 3.970 4.011 -0.041 RESID 11 (A): H 7.864 7.864 7.411 0.453 RESID 12 (I): HA 3.642 3.642 3.739 -0.097 RESID 12 (I): H 7.995 7.995 7.452 0.543 RESID 13 (V): HA 3.623 3.623 3.550 0.073 RESID 13 (V): H 8.256 8.256 7.071 1.185 RESID 14 (C): HA 4.080 4.080 3.952 0.128 RESID 14 (C): H 8.302 8.302 8.490 -0.188 RESID 15 (V): HA 3.767 3.767 1.949 1.818 RESID 15 (V): H 8.239 8.239 7.706 0.533 RESID 16 (L): HA 4.173 4.173 3.999 0.174 RESID 16 (L): H 8.379 8.379 7.225 1.154 RESID 17 (L): HA 4.157 4.157 4.262 -0.105 RESID 17 (L): H 8.568 8.568 7.366 1.202 RESID 18 (F): HA 4.361 4.361 4.526 -0.165 RESID 18 (F): H 8.632 8.632 8.216 0.416 RESID 19 (S): HA 4.298 4.298 4.242 0.056 RESID 19 (S): H 8.427 8.427 7.634 0.793 RESID 20 (Q): HA 4.407 4.407 4.090 0.317 RESID 20 (Q): H 7.974 7.974 7.686 0.288 RESID 21 (L): HA 4.297 4.297 4.128 0.169 RESID 21 (L): H 8.125 8.125 8.003 0.122 RESID 22 (S): HA 4.340 4.340 4.340 0.000 RESID 22 (S): H 8.130 8.130 8.085 0.045 RESID 23 (S): HA 4.533 4.533 4.453 0.080 RESID 23 (S): H 7.952 7.952 7.604 0.348 RESID 24 (V): HA 4.079 4.079 4.114 -0.035 RESID 24 (V): H 7.849 7.849 7.526 0.323 RESID 25 (K): HA 4.345 4.345 4.476 -0.131 RESID 25 (K): H 8.115 8.115 7.990 0.125 RESID 26 (A): HA 4.407 4.407 4.522 -0.115 RESID 26 (A): H 8.052 8.052 7.568 0.484 RESID 27 (R): HA 4.438 4.438 4.163 0.275 RESID 27 (R): H 8.053 8.053 8.695 -0.642 RESID 28 (G): H 8.255 8.255 7.953 0.302 RESID 29 (I): HA 4.316 4.316 3.917 0.399 RESID 29 (I): H 7.863 7.863 7.835 0.028 N HA C CA CB H RESID 3 (K): ----- 0.490 ----- ----- ----- 0.078 RESID 4 (H): ----- 0.886 ----- ----- ----- 1.513 RESID 5 (L): ----- -0.155 ----- ----- ----- 0.519 RESID 6 (G): ----- ----- ----- ----- ----- 0.027 RESID 7 (G): ----- ----- ----- ----- ----- 1.010 RESID 8 (C): ----- 0.201 ----- ----- ----- 0.246 RESID 9 (W): ----- 0.104 ----- ----- ----- -0.333 RESID 10 (L): ----- 0.635 ----- ----- ----- -0.351 RESID 11 (A): ----- -0.041 ----- ----- ----- 0.453 RESID 12 (I): ----- -0.097 ----- ----- ----- 0.543 RESID 13 (V): ----- 0.073 ----- ----- ----- 1.185 RESID 14 (C): ----- 0.128 ----- ----- ----- -0.188 RESID 15 (V): ----- 1.818 ----- ----- ----- 0.533 RESID 16 (L): ----- 0.174 ----- ----- ----- 1.154 RESID 17 (L): ----- -0.105 ----- ----- ----- 1.202 RESID 18 (F): ----- -0.165 ----- ----- ----- 0.416 RESID 19 (S): ----- 0.056 ----- ----- ----- 0.793 RESID 20 (Q): ----- 0.317 ----- ----- ----- 0.288 RESID 21 (L): ----- 0.169 ----- ----- ----- 0.122 RESID 22 (S): ----- 0.000 ----- ----- ----- 0.045 RESID 23 (S): ----- 0.080 ----- ----- ----- 0.348 RESID 24 (V): ----- -0.035 ----- ----- ----- 0.323 RESID 25 (K): ----- -0.131 ----- ----- ----- 0.125 RESID 26 (A): ----- -0.115 ----- ----- ----- 0.484 RESID 27 (R): ----- 0.275 ----- ----- ----- -0.642 RESID 28 (G): ----- ----- ----- ----- ----- 0.302 RESID 29 (I): ----- 0.399 ----- ----- ----- 0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 31 Average Difference: -0.198 +/- 0.400 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: 0.624 ppm Count: 28 Average Difference: -0.379 +/- 0.505 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.459 0.043 RESID 2 (R): H 8.772 8.772 8.503 0.269 RESID 3 (K): HA 4.376 4.376 3.991 0.385 RESID 3 (K): H 8.381 8.381 8.454 -0.073 RESID 4 (H): HA 4.861 4.861 4.024 0.837 RESID 4 (H): H 8.521 8.521 7.333 1.188 RESID 5 (L): HA 4.502 4.502 4.654 -0.152 RESID 5 (L): H 8.459 8.459 7.713 0.746 RESID 6 (G): H 8.393 8.393 8.390 0.003 RESID 7 (G): H 8.631 8.631 8.069 0.562 RESID 8 (C): HA 4.518 4.518 4.220 0.298 RESID 8 (C): H 8.819 8.819 8.513 0.306 RESID 9 (W): HA 4.440 4.440 4.394 0.046 RESID 9 (W): H 8.130 8.130 8.335 -0.205 RESID 10 (L): HA 4.017 4.017 3.532 0.485 RESID 10 (L): H 7.752 7.752 7.909 -0.157 RESID 11 (A): HA 3.970 3.970 3.941 0.029 RESID 11 (A): H 7.864 7.864 7.492 0.372 RESID 12 (I): HA 3.642 3.642 3.646 -0.004 RESID 12 (I): H 7.995 7.995 7.325 0.670 RESID 13 (V): HA 3.623 3.623 3.406 0.217 RESID 13 (V): H 8.256 8.256 6.910 1.346 RESID 14 (C): HA 4.080 4.080 3.911 0.169 RESID 14 (C): H 8.302 8.302 8.311 -0.009 RESID 15 (V): HA 3.767 3.767 1.770 1.997 RESID 15 (V): H 8.239 8.239 6.981 1.258 RESID 16 (L): HA 4.173 4.173 3.891 0.282 RESID 16 (L): H 8.379 8.379 7.218 1.161 RESID 17 (L): HA 4.157 4.157 4.108 0.049 RESID 17 (L): H 8.568 8.568 7.637 0.931 RESID 18 (F): HA 4.361 4.361 4.693 -0.332 RESID 18 (F): H 8.632 8.632 7.778 0.854 RESID 19 (S): HA 4.298 4.298 4.168 0.130 RESID 19 (S): H 8.427 8.427 8.041 0.386 RESID 20 (Q): HA 4.407 4.407 4.055 0.352 RESID 20 (Q): H 7.974 7.974 7.669 0.305 RESID 21 (L): HA 4.297 4.297 4.148 0.149 RESID 21 (L): H 8.125 8.125 7.601 0.524 RESID 22 (S): HA 4.340 4.340 4.316 0.024 RESID 22 (S): H 8.130 8.130 8.115 0.015 RESID 23 (S): HA 4.533 4.533 4.560 -0.027 RESID 23 (S): H 7.952 7.952 7.745 0.207 RESID 24 (V): HA 4.079 4.079 3.952 0.127 RESID 24 (V): H 7.849 7.849 7.566 0.283 RESID 25 (K): HA 4.345 4.345 4.530 -0.185 RESID 25 (K): H 8.115 8.115 7.940 0.175 RESID 26 (A): HA 4.407 4.407 4.529 -0.122 RESID 26 (A): H 8.052 8.052 7.329 0.723 RESID 27 (R): HA 4.438 4.438 4.100 0.338 RESID 27 (R): H 8.053 8.053 8.777 -0.724 RESID 28 (G): H 8.255 8.255 7.969 0.286 RESID 29 (I): HA 4.316 4.316 3.765 0.551 RESID 29 (I): H 7.863 7.863 8.081 -0.218 N HA C CA CB H RESID 3 (K): ----- 0.385 ----- ----- ----- -0.073 RESID 4 (H): ----- 0.837 ----- ----- ----- 1.188 RESID 5 (L): ----- -0.152 ----- ----- ----- 0.746 RESID 6 (G): ----- ----- ----- ----- ----- 0.003 RESID 7 (G): ----- ----- ----- ----- ----- 0.562 RESID 8 (C): ----- 0.298 ----- ----- ----- 0.306 RESID 9 (W): ----- 0.046 ----- ----- ----- -0.205 RESID 10 (L): ----- 0.485 ----- ----- ----- -0.157 RESID 11 (A): ----- 0.029 ----- ----- ----- 0.372 RESID 12 (I): ----- -0.004 ----- ----- ----- 0.670 RESID 13 (V): ----- 0.217 ----- ----- ----- 1.346 RESID 14 (C): ----- 0.169 ----- ----- ----- -0.009 RESID 15 (V): ----- 1.997 ----- ----- ----- 1.258 RESID 16 (L): ----- 0.282 ----- ----- ----- 1.161 RESID 17 (L): ----- 0.049 ----- ----- ----- 0.931 RESID 18 (F): ----- -0.332 ----- ----- ----- 0.854 RESID 19 (S): ----- 0.130 ----- ----- ----- 0.386 RESID 20 (Q): ----- 0.352 ----- ----- ----- 0.305 RESID 21 (L): ----- 0.149 ----- ----- ----- 0.524 RESID 22 (S): ----- 0.024 ----- ----- ----- 0.015 RESID 23 (S): ----- -0.027 ----- ----- ----- 0.207 RESID 24 (V): ----- 0.127 ----- ----- ----- 0.283 RESID 25 (K): ----- -0.185 ----- ----- ----- 0.175 RESID 26 (A): ----- -0.122 ----- ----- ----- 0.723 RESID 27 (R): ----- 0.338 ----- ----- ----- -0.724 RESID 28 (G): ----- ----- ----- ----- ----- 0.286 RESID 29 (I): ----- 0.551 ----- ----- ----- -0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 31 Average Difference: -0.228 +/- 0.419 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: 0.635 ppm Count: 28 Average Difference: -0.399 +/- 0.503 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.234 0.268 RESID 2 (R): H 8.772 8.772 8.436 0.336 RESID 3 (K): HA 4.376 4.376 4.237 0.139 RESID 3 (K): H 8.381 8.381 8.021 0.360 RESID 4 (H): HA 4.861 4.861 3.458 1.403 RESID 4 (H): H 8.521 8.521 6.845 1.676 RESID 5 (L): HA 4.502 4.502 4.713 -0.211 RESID 5 (L): H 8.459 8.459 7.710 0.749 RESID 6 (G): H 8.393 8.393 8.429 -0.036 RESID 7 (G): H 8.631 8.631 8.027 0.604 RESID 8 (C): HA 4.518 4.518 4.251 0.267 RESID 8 (C): H 8.819 8.819 8.525 0.294 RESID 9 (W): HA 4.440 4.440 4.372 0.068 RESID 9 (W): H 8.130 8.130 8.239 -0.109 RESID 10 (L): HA 4.017 4.017 3.388 0.629 RESID 10 (L): H 7.752 7.752 8.429 -0.677 RESID 11 (A): HA 3.970 3.970 3.954 0.016 RESID 11 (A): H 7.864 7.864 7.433 0.431 RESID 12 (I): HA 3.642 3.642 3.672 -0.030 RESID 12 (I): H 7.995 7.995 7.632 0.363 RESID 13 (V): HA 3.623 3.623 3.452 0.171 RESID 13 (V): H 8.256 8.256 6.847 1.409 RESID 14 (C): HA 4.080 4.080 4.011 0.069 RESID 14 (C): H 8.302 8.302 8.327 -0.025 RESID 15 (V): HA 3.767 3.767 2.609 1.158 RESID 15 (V): H 8.239 8.239 7.257 0.982 RESID 16 (L): HA 4.173 4.173 4.012 0.161 RESID 16 (L): H 8.379 8.379 7.132 1.247 RESID 17 (L): HA 4.157 4.157 4.097 0.060 RESID 17 (L): H 8.568 8.568 7.967 0.601 RESID 18 (F): HA 4.361 4.361 4.665 -0.304 RESID 18 (F): H 8.632 8.632 8.392 0.240 RESID 19 (S): HA 4.298 4.298 4.122 0.176 RESID 19 (S): H 8.427 8.427 7.443 0.984 RESID 20 (Q): HA 4.407 4.407 4.042 0.365 RESID 20 (Q): H 7.974 7.974 7.468 0.506 RESID 21 (L): HA 4.297 4.297 4.122 0.175 RESID 21 (L): H 8.125 8.125 7.449 0.676 RESID 22 (S): HA 4.340 4.340 4.474 -0.134 RESID 22 (S): H 8.130 8.130 8.179 -0.049 RESID 23 (S): HA 4.533 4.533 4.449 0.084 RESID 23 (S): H 7.952 7.952 7.853 0.099 RESID 24 (V): HA 4.079 4.079 4.015 0.064 RESID 24 (V): H 7.849 7.849 7.648 0.201 RESID 25 (K): HA 4.345 4.345 4.547 -0.202 RESID 25 (K): H 8.115 8.115 8.057 0.058 RESID 26 (A): HA 4.407 4.407 4.553 -0.146 RESID 26 (A): H 8.052 8.052 7.458 0.594 RESID 27 (R): HA 4.438 4.438 3.990 0.448 RESID 27 (R): H 8.053 8.053 8.689 -0.636 RESID 28 (G): H 8.255 8.255 8.206 0.049 RESID 29 (I): HA 4.316 4.316 3.826 0.490 RESID 29 (I): H 7.863 7.863 8.054 -0.191 N HA C CA CB H RESID 3 (K): ----- 0.139 ----- ----- ----- 0.360 RESID 4 (H): ----- 1.403 ----- ----- ----- 1.676 RESID 5 (L): ----- -0.211 ----- ----- ----- 0.749 RESID 6 (G): ----- ----- ----- ----- ----- -0.036 RESID 7 (G): ----- ----- ----- ----- ----- 0.604 RESID 8 (C): ----- 0.267 ----- ----- ----- 0.294 RESID 9 (W): ----- 0.068 ----- ----- ----- -0.109 RESID 10 (L): ----- 0.629 ----- ----- ----- -0.677 RESID 11 (A): ----- 0.016 ----- ----- ----- 0.431 RESID 12 (I): ----- -0.030 ----- ----- ----- 0.363 RESID 13 (V): ----- 0.171 ----- ----- ----- 1.409 RESID 14 (C): ----- 0.069 ----- ----- ----- -0.025 RESID 15 (V): ----- 1.158 ----- ----- ----- 0.982 RESID 16 (L): ----- 0.161 ----- ----- ----- 1.247 RESID 17 (L): ----- 0.060 ----- ----- ----- 0.601 RESID 18 (F): ----- -0.304 ----- ----- ----- 0.240 RESID 19 (S): ----- 0.176 ----- ----- ----- 0.984 RESID 20 (Q): ----- 0.365 ----- ----- ----- 0.506 RESID 21 (L): ----- 0.175 ----- ----- ----- 0.676 RESID 22 (S): ----- -0.134 ----- ----- ----- -0.049 RESID 23 (S): ----- 0.084 ----- ----- ----- 0.099 RESID 24 (V): ----- 0.064 ----- ----- ----- 0.201 RESID 25 (K): ----- -0.202 ----- ----- ----- 0.058 RESID 26 (A): ----- -0.146 ----- ----- ----- 0.594 RESID 27 (R): ----- 0.448 ----- ----- ----- -0.636 RESID 28 (G): ----- ----- ----- ----- ----- 0.049 RESID 29 (I): ----- 0.490 ----- ----- ----- -0.191 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 31 Average Difference: -0.210 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 28 Average Difference: -0.383 +/- 0.551 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.244 0.258 RESID 2 (R): H 8.772 8.772 8.294 0.478 RESID 3 (K): HA 4.376 4.376 4.067 0.309 RESID 3 (K): H 8.381 8.381 8.224 0.157 RESID 4 (H): HA 4.861 4.861 2.644 2.217 RESID 4 (H): H 8.521 8.521 8.205 0.316 RESID 5 (L): HA 4.502 4.502 4.519 -0.017 RESID 5 (L): H 8.459 8.459 7.454 1.005 RESID 6 (G): H 8.393 8.393 8.271 0.122 RESID 7 (G): H 8.631 8.631 8.043 0.588 RESID 8 (C): HA 4.518 4.518 4.247 0.271 RESID 8 (C): H 8.819 8.819 8.521 0.298 RESID 9 (W): HA 4.440 4.440 4.389 0.051 RESID 9 (W): H 8.130 8.130 8.228 -0.098 RESID 10 (L): HA 4.017 4.017 3.462 0.555 RESID 10 (L): H 7.752 7.752 8.295 -0.543 RESID 11 (A): HA 3.970 3.970 4.010 -0.040 RESID 11 (A): H 7.864 7.864 7.503 0.361 RESID 12 (I): HA 3.642 3.642 3.631 0.011 RESID 12 (I): H 7.995 7.995 7.562 0.433 RESID 13 (V): HA 3.623 3.623 3.434 0.189 RESID 13 (V): H 8.256 8.256 6.860 1.396 RESID 14 (C): HA 4.080 4.080 4.010 0.070 RESID 14 (C): H 8.302 8.302 8.317 -0.015 RESID 15 (V): HA 3.767 3.767 2.115 1.652 RESID 15 (V): H 8.239 8.239 7.101 1.138 RESID 16 (L): HA 4.173 4.173 4.026 0.147 RESID 16 (L): H 8.379 8.379 7.422 0.957 RESID 17 (L): HA 4.157 4.157 4.378 -0.221 RESID 17 (L): H 8.568 8.568 7.344 1.224 RESID 18 (F): HA 4.361 4.361 4.748 -0.387 RESID 18 (F): H 8.632 8.632 8.420 0.212 RESID 19 (S): HA 4.298 4.298 4.334 -0.036 RESID 19 (S): H 8.427 8.427 7.640 0.787 RESID 20 (Q): HA 4.407 4.407 4.132 0.275 RESID 20 (Q): H 7.974 7.974 7.895 0.079 RESID 21 (L): HA 4.297 4.297 4.059 0.238 RESID 21 (L): H 8.125 8.125 7.514 0.611 RESID 22 (S): HA 4.340 4.340 4.321 0.019 RESID 22 (S): H 8.130 8.130 8.172 -0.042 RESID 23 (S): HA 4.533 4.533 4.408 0.125 RESID 23 (S): H 7.952 7.952 7.812 0.140 RESID 24 (V): HA 4.079 4.079 4.200 -0.121 RESID 24 (V): H 7.849 7.849 7.694 0.155 RESID 25 (K): HA 4.345 4.345 4.610 -0.265 RESID 25 (K): H 8.115 8.115 7.989 0.126 RESID 26 (A): HA 4.407 4.407 4.611 -0.204 RESID 26 (A): H 8.052 8.052 7.571 0.481 RESID 27 (R): HA 4.438 4.438 4.063 0.375 RESID 27 (R): H 8.053 8.053 8.779 -0.726 RESID 28 (G): H 8.255 8.255 8.052 0.203 RESID 29 (I): HA 4.316 4.316 3.824 0.492 RESID 29 (I): H 7.863 7.863 7.897 -0.034 N HA C CA CB H RESID 3 (K): ----- 0.309 ----- ----- ----- 0.157 RESID 4 (H): ----- 2.217 ----- ----- ----- 0.316 RESID 5 (L): ----- -0.017 ----- ----- ----- 1.005 RESID 6 (G): ----- ----- ----- ----- ----- 0.122 RESID 7 (G): ----- ----- ----- ----- ----- 0.588 RESID 8 (C): ----- 0.271 ----- ----- ----- 0.298 RESID 9 (W): ----- 0.051 ----- ----- ----- -0.098 RESID 10 (L): ----- 0.555 ----- ----- ----- -0.543 RESID 11 (A): ----- -0.040 ----- ----- ----- 0.361 RESID 12 (I): ----- 0.011 ----- ----- ----- 0.433 RESID 13 (V): ----- 0.189 ----- ----- ----- 1.396 RESID 14 (C): ----- 0.070 ----- ----- ----- -0.015 RESID 15 (V): ----- 1.652 ----- ----- ----- 1.138 RESID 16 (L): ----- 0.147 ----- ----- ----- 0.957 RESID 17 (L): ----- -0.221 ----- ----- ----- 1.224 RESID 18 (F): ----- -0.387 ----- ----- ----- 0.212 RESID 19 (S): ----- -0.036 ----- ----- ----- 0.787 RESID 20 (Q): ----- 0.275 ----- ----- ----- 0.079 RESID 21 (L): ----- 0.238 ----- ----- ----- 0.611 RESID 22 (S): ----- 0.019 ----- ----- ----- -0.042 RESID 23 (S): ----- 0.125 ----- ----- ----- 0.140 RESID 24 (V): ----- -0.121 ----- ----- ----- 0.155 RESID 25 (K): ----- -0.265 ----- ----- ----- 0.126 RESID 26 (A): ----- -0.204 ----- ----- ----- 0.481 RESID 27 (R): ----- 0.375 ----- ----- ----- -0.726 RESID 28 (G): ----- ----- ----- ----- ----- 0.203 RESID 29 (I): ----- 0.492 ----- ----- ----- -0.034 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.565 ppm Count: 31 Average Difference: -0.248 +/- 0.516 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: 28 Average Difference: -0.350 +/- 0.493 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.249 0.253 RESID 2 (R): H 8.772 8.772 8.175 0.597 RESID 3 (K): HA 4.376 4.376 4.051 0.325 RESID 3 (K): H 8.381 8.381 8.579 -0.198 RESID 4 (H): HA 4.861 4.861 4.438 0.423 RESID 4 (H): H 8.521 8.521 7.862 0.659 RESID 5 (L): HA 4.502 4.502 4.956 -0.454 RESID 5 (L): H 8.459 8.459 8.090 0.369 RESID 6 (G): H 8.393 8.393 8.378 0.015 RESID 7 (G): H 8.631 8.631 7.967 0.664 RESID 8 (C): HA 4.518 4.518 4.212 0.306 RESID 8 (C): H 8.819 8.819 8.494 0.325 RESID 9 (W): HA 4.440 4.440 4.395 0.045 RESID 9 (W): H 8.130 8.130 8.366 -0.236 RESID 10 (L): HA 4.017 4.017 3.249 0.768 RESID 10 (L): H 7.752 7.752 7.763 -0.011 RESID 11 (A): HA 3.970 3.970 3.886 0.084 RESID 11 (A): H 7.864 7.864 7.434 0.430 RESID 12 (I): HA 3.642 3.642 3.589 0.053 RESID 12 (I): H 7.995 7.995 7.453 0.542 RESID 13 (V): HA 3.623 3.623 3.458 0.165 RESID 13 (V): H 8.256 8.256 7.043 1.213 RESID 14 (C): HA 4.080 4.080 3.963 0.117 RESID 14 (C): H 8.302 8.302 8.274 0.028 RESID 15 (V): HA 3.767 3.767 1.768 1.999 RESID 15 (V): H 8.239 8.239 7.548 0.691 RESID 16 (L): HA 4.173 4.173 3.927 0.246 RESID 16 (L): H 8.379 8.379 7.234 1.145 RESID 17 (L): HA 4.157 4.157 4.033 0.124 RESID 17 (L): H 8.568 8.568 7.676 0.892 RESID 18 (F): HA 4.361 4.361 4.613 -0.252 RESID 18 (F): H 8.632 8.632 8.214 0.418 RESID 19 (S): HA 4.298 4.298 4.197 0.101 RESID 19 (S): H 8.427 8.427 7.915 0.512 RESID 20 (Q): HA 4.407 4.407 4.082 0.325 RESID 20 (Q): H 7.974 7.974 7.875 0.099 RESID 21 (L): HA 4.297 4.297 4.082 0.215 RESID 21 (L): H 8.125 8.125 7.837 0.288 RESID 22 (S): HA 4.340 4.340 4.424 -0.084 RESID 22 (S): H 8.130 8.130 7.658 0.472 RESID 23 (S): HA 4.533 4.533 4.527 0.006 RESID 23 (S): H 7.952 7.952 7.872 0.080 RESID 24 (V): HA 4.079 4.079 3.956 0.123 RESID 24 (V): H 7.849 7.849 7.713 0.136 RESID 25 (K): HA 4.345 4.345 4.516 -0.171 RESID 25 (K): H 8.115 8.115 8.078 0.037 RESID 26 (A): HA 4.407 4.407 4.511 -0.104 RESID 26 (A): H 8.052 8.052 7.102 0.950 RESID 27 (R): HA 4.438 4.438 4.043 0.395 RESID 27 (R): H 8.053 8.053 8.704 -0.651 RESID 28 (G): H 8.255 8.255 8.092 0.163 RESID 29 (I): HA 4.316 4.316 3.805 0.511 RESID 29 (I): H 7.863 7.863 8.069 -0.206 N HA C CA CB H RESID 3 (K): ----- 0.325 ----- ----- ----- -0.198 RESID 4 (H): ----- 0.423 ----- ----- ----- 0.659 RESID 5 (L): ----- -0.454 ----- ----- ----- 0.369 RESID 6 (G): ----- ----- ----- ----- ----- 0.015 RESID 7 (G): ----- ----- ----- ----- ----- 0.664 RESID 8 (C): ----- 0.306 ----- ----- ----- 0.325 RESID 9 (W): ----- 0.045 ----- ----- ----- -0.236 RESID 10 (L): ----- 0.768 ----- ----- ----- -0.011 RESID 11 (A): ----- 0.084 ----- ----- ----- 0.430 RESID 12 (I): ----- 0.053 ----- ----- ----- 0.542 RESID 13 (V): ----- 0.165 ----- ----- ----- 1.213 RESID 14 (C): ----- 0.117 ----- ----- ----- 0.028 RESID 15 (V): ----- 1.999 ----- ----- ----- 0.691 RESID 16 (L): ----- 0.246 ----- ----- ----- 1.145 RESID 17 (L): ----- 0.124 ----- ----- ----- 0.892 RESID 18 (F): ----- -0.252 ----- ----- ----- 0.418 RESID 19 (S): ----- 0.101 ----- ----- ----- 0.512 RESID 20 (Q): ----- 0.325 ----- ----- ----- 0.099 RESID 21 (L): ----- 0.215 ----- ----- ----- 0.288 RESID 22 (S): ----- -0.084 ----- ----- ----- 0.472 RESID 23 (S): ----- 0.006 ----- ----- ----- 0.080 RESID 24 (V): ----- 0.123 ----- ----- ----- 0.136 RESID 25 (K): ----- -0.171 ----- ----- ----- 0.037 RESID 26 (A): ----- -0.104 ----- ----- ----- 0.950 RESID 27 (R): ----- 0.395 ----- ----- ----- -0.651 RESID 28 (G): ----- ----- ----- ----- ----- 0.163 RESID 29 (I): ----- 0.511 ----- ----- ----- -0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 31 Average Difference: -0.222 +/- 0.417 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: 0.544 ppm Count: 28 Average Difference: -0.336 +/- 0.435 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.489 0.013 RESID 2 (R): H 8.772 8.772 7.755 1.017 RESID 3 (K): HA 4.376 4.376 4.013 0.363 RESID 3 (K): H 8.381 8.381 8.271 0.110 RESID 4 (H): HA 4.861 4.861 3.799 1.062 RESID 4 (H): H 8.521 8.521 6.911 1.610 RESID 5 (L): HA 4.502 4.502 4.681 -0.179 RESID 5 (L): H 8.459 8.459 7.745 0.714 RESID 6 (G): H 8.393 8.393 8.374 0.019 RESID 7 (G): H 8.631 8.631 7.927 0.704 RESID 8 (C): HA 4.518 4.518 4.262 0.256 RESID 8 (C): H 8.819 8.819 8.523 0.296 RESID 9 (W): HA 4.440 4.440 4.367 0.073 RESID 9 (W): H 8.130 8.130 8.424 -0.294 RESID 10 (L): HA 4.017 4.017 3.446 0.571 RESID 10 (L): H 7.752 7.752 8.217 -0.465 RESID 11 (A): HA 3.970 3.970 3.964 0.006 RESID 11 (A): H 7.864 7.864 7.466 0.398 RESID 12 (I): HA 3.642 3.642 3.667 -0.025 RESID 12 (I): H 7.995 7.995 7.548 0.447 RESID 13 (V): HA 3.623 3.623 3.511 0.112 RESID 13 (V): H 8.256 8.256 6.840 1.416 RESID 14 (C): HA 4.080 4.080 3.959 0.121 RESID 14 (C): H 8.302 8.302 8.480 -0.178 RESID 15 (V): HA 3.767 3.767 1.829 1.938 RESID 15 (V): H 8.239 8.239 7.012 1.227 RESID 16 (L): HA 4.173 4.173 3.910 0.263 RESID 16 (L): H 8.379 8.379 7.135 1.244 RESID 17 (L): HA 4.157 4.157 4.075 0.082 RESID 17 (L): H 8.568 8.568 7.781 0.787 RESID 18 (F): HA 4.361 4.361 4.629 -0.268 RESID 18 (F): H 8.632 8.632 8.101 0.531 RESID 19 (S): HA 4.298 4.298 4.155 0.143 RESID 19 (S): H 8.427 8.427 7.934 0.493 RESID 20 (Q): HA 4.407 4.407 4.112 0.295 RESID 20 (Q): H 7.974 7.974 7.924 0.050 RESID 21 (L): HA 4.297 4.297 4.043 0.254 RESID 21 (L): H 8.125 8.125 7.435 0.690 RESID 22 (S): HA 4.340 4.340 4.250 0.090 RESID 22 (S): H 8.130 8.130 8.240 -0.110 RESID 23 (S): HA 4.533 4.533 4.397 0.136 RESID 23 (S): H 7.952 7.952 8.009 -0.057 RESID 24 (V): HA 4.079 4.079 3.959 0.120 RESID 24 (V): H 7.849 7.849 7.513 0.336 RESID 25 (K): HA 4.345 4.345 4.401 -0.056 RESID 25 (K): H 8.115 8.115 8.087 0.028 RESID 26 (A): HA 4.407 4.407 4.488 -0.081 RESID 26 (A): H 8.052 8.052 7.671 0.381 RESID 27 (R): HA 4.438 4.438 4.140 0.298 RESID 27 (R): H 8.053 8.053 8.734 -0.681 RESID 28 (G): H 8.255 8.255 7.683 0.572 RESID 29 (I): HA 4.316 4.316 3.784 0.532 RESID 29 (I): H 7.863 7.863 7.961 -0.098 N HA C CA CB H RESID 3 (K): ----- 0.363 ----- ----- ----- 0.110 RESID 4 (H): ----- 1.062 ----- ----- ----- 1.610 RESID 5 (L): ----- -0.179 ----- ----- ----- 0.714 RESID 6 (G): ----- ----- ----- ----- ----- 0.019 RESID 7 (G): ----- ----- ----- ----- ----- 0.704 RESID 8 (C): ----- 0.256 ----- ----- ----- 0.296 RESID 9 (W): ----- 0.073 ----- ----- ----- -0.294 RESID 10 (L): ----- 0.571 ----- ----- ----- -0.465 RESID 11 (A): ----- 0.006 ----- ----- ----- 0.398 RESID 12 (I): ----- -0.025 ----- ----- ----- 0.447 RESID 13 (V): ----- 0.112 ----- ----- ----- 1.416 RESID 14 (C): ----- 0.121 ----- ----- ----- -0.178 RESID 15 (V): ----- 1.938 ----- ----- ----- 1.227 RESID 16 (L): ----- 0.263 ----- ----- ----- 1.244 RESID 17 (L): ----- 0.082 ----- ----- ----- 0.787 RESID 18 (F): ----- -0.268 ----- ----- ----- 0.531 RESID 19 (S): ----- 0.143 ----- ----- ----- 0.493 RESID 20 (Q): ----- 0.295 ----- ----- ----- 0.050 RESID 21 (L): ----- 0.254 ----- ----- ----- 0.690 RESID 22 (S): ----- 0.090 ----- ----- ----- -0.110 RESID 23 (S): ----- 0.136 ----- ----- ----- -0.057 RESID 24 (V): ----- 0.120 ----- ----- ----- 0.336 RESID 25 (K): ----- -0.056 ----- ----- ----- 0.028 RESID 26 (A): ----- -0.081 ----- ----- ----- 0.381 RESID 27 (R): ----- 0.298 ----- ----- ----- -0.681 RESID 28 (G): ----- ----- ----- ----- ----- 0.572 RESID 29 (I): ----- 0.532 ----- ----- ----- -0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 31 Average Difference: -0.230 +/- 0.418 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: 0.686 ppm Count: 28 Average Difference: -0.400 +/- 0.568 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.272 0.230 RESID 2 (R): H 8.772 8.772 8.376 0.396 RESID 3 (K): HA 4.376 4.376 3.941 0.435 RESID 3 (K): H 8.381 8.381 8.404 -0.023 RESID 4 (H): HA 4.861 4.861 3.446 1.415 RESID 4 (H): H 8.521 8.521 7.730 0.791 RESID 5 (L): HA 4.502 4.502 4.448 0.054 RESID 5 (L): H 8.459 8.459 7.060 1.399 RESID 6 (G): H 8.393 8.393 8.279 0.114 RESID 7 (G): H 8.631 8.631 8.007 0.624 RESID 8 (C): HA 4.518 4.518 4.231 0.287 RESID 8 (C): H 8.819 8.819 8.505 0.314 RESID 9 (W): HA 4.440 4.440 4.451 -0.011 RESID 9 (W): H 8.130 8.130 7.833 0.297 RESID 10 (L): HA 4.017 4.017 3.526 0.491 RESID 10 (L): H 7.752 7.752 8.538 -0.786 RESID 11 (A): HA 3.970 3.970 3.926 0.044 RESID 11 (A): H 7.864 7.864 8.209 -0.345 RESID 12 (I): HA 3.642 3.642 3.666 -0.024 RESID 12 (I): H 7.995 7.995 7.382 0.613 RESID 13 (V): HA 3.623 3.623 3.466 0.157 RESID 13 (V): H 8.256 8.256 6.709 1.547 RESID 14 (C): HA 4.080 4.080 3.929 0.151 RESID 14 (C): H 8.302 8.302 8.396 -0.094 RESID 15 (V): HA 3.767 3.767 1.478 2.289 RESID 15 (V): H 8.239 8.239 7.113 1.126 RESID 16 (L): HA 4.173 4.173 3.980 0.193 RESID 16 (L): H 8.379 8.379 7.585 0.794 RESID 17 (L): HA 4.157 4.157 4.310 -0.153 RESID 17 (L): H 8.568 8.568 7.309 1.259 RESID 18 (F): HA 4.361 4.361 4.710 -0.349 RESID 18 (F): H 8.632 8.632 7.961 0.671 RESID 19 (S): HA 4.298 4.298 4.391 -0.093 RESID 19 (S): H 8.427 8.427 8.040 0.387 RESID 20 (Q): HA 4.407 4.407 4.016 0.391 RESID 20 (Q): H 7.974 7.974 8.478 -0.504 RESID 21 (L): HA 4.297 4.297 4.177 0.120 RESID 21 (L): H 8.125 8.125 8.019 0.106 RESID 22 (S): HA 4.340 4.340 4.239 0.101 RESID 22 (S): H 8.130 8.130 7.359 0.771 RESID 23 (S): HA 4.533 4.533 4.552 -0.019 RESID 23 (S): H 7.952 7.952 7.916 0.036 RESID 24 (V): HA 4.079 4.079 4.011 0.068 RESID 24 (V): H 7.849 7.849 7.806 0.043 RESID 25 (K): HA 4.345 4.345 4.543 -0.198 RESID 25 (K): H 8.115 8.115 8.137 -0.022 RESID 26 (A): HA 4.407 4.407 4.558 -0.151 RESID 26 (A): H 8.052 8.052 7.442 0.610 RESID 27 (R): HA 4.438 4.438 4.045 0.393 RESID 27 (R): H 8.053 8.053 8.712 -0.659 RESID 28 (G): H 8.255 8.255 7.815 0.440 RESID 29 (I): HA 4.316 4.316 3.833 0.483 RESID 29 (I): H 7.863 7.863 7.940 -0.077 N HA C CA CB H RESID 3 (K): ----- 0.435 ----- ----- ----- -0.023 RESID 4 (H): ----- 1.415 ----- ----- ----- 0.791 RESID 5 (L): ----- 0.054 ----- ----- ----- 1.399 RESID 6 (G): ----- ----- ----- ----- ----- 0.114 RESID 7 (G): ----- ----- ----- ----- ----- 0.624 RESID 8 (C): ----- 0.287 ----- ----- ----- 0.314 RESID 9 (W): ----- -0.011 ----- ----- ----- 0.297 RESID 10 (L): ----- 0.491 ----- ----- ----- -0.786 RESID 11 (A): ----- 0.044 ----- ----- ----- -0.345 RESID 12 (I): ----- -0.024 ----- ----- ----- 0.613 RESID 13 (V): ----- 0.157 ----- ----- ----- 1.547 RESID 14 (C): ----- 0.151 ----- ----- ----- -0.094 RESID 15 (V): ----- 2.289 ----- ----- ----- 1.126 RESID 16 (L): ----- 0.193 ----- ----- ----- 0.794 RESID 17 (L): ----- -0.153 ----- ----- ----- 1.259 RESID 18 (F): ----- -0.349 ----- ----- ----- 0.671 RESID 19 (S): ----- -0.093 ----- ----- ----- 0.387 RESID 20 (Q): ----- 0.391 ----- ----- ----- -0.504 RESID 21 (L): ----- 0.120 ----- ----- ----- 0.106 RESID 22 (S): ----- 0.101 ----- ----- ----- 0.771 RESID 23 (S): ----- -0.019 ----- ----- ----- 0.036 RESID 24 (V): ----- 0.068 ----- ----- ----- 0.043 RESID 25 (K): ----- -0.198 ----- ----- ----- -0.022 RESID 26 (A): ----- -0.151 ----- ----- ----- 0.610 RESID 27 (R): ----- 0.393 ----- ----- ----- -0.659 RESID 28 (G): ----- ----- ----- ----- ----- 0.440 RESID 29 (I): ----- 0.483 ----- ----- ----- -0.077 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.551 ppm Count: 31 Average Difference: -0.256 +/- 0.497 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: 0.676 ppm Count: 28 Average Difference: -0.351 +/- 0.588 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.125 0.377 RESID 2 (R): H 8.772 8.772 8.618 0.154 RESID 3 (K): HA 4.376 4.376 4.301 0.075 RESID 3 (K): H 8.381 8.381 8.218 0.163 RESID 4 (H): HA 4.861 4.861 3.858 1.003 RESID 4 (H): H 8.521 8.521 7.403 1.118 RESID 5 (L): HA 4.502 4.502 4.703 -0.201 RESID 5 (L): H 8.459 8.459 7.787 0.672 RESID 6 (G): H 8.393 8.393 8.364 0.029 RESID 7 (G): H 8.631 8.631 7.632 0.999 RESID 8 (C): HA 4.518 4.518 4.204 0.314 RESID 8 (C): H 8.819 8.819 8.574 0.245 RESID 9 (W): HA 4.440 4.440 4.343 0.097 RESID 9 (W): H 8.130 8.130 8.391 -0.261 RESID 10 (L): HA 4.017 4.017 3.387 0.630 RESID 10 (L): H 7.752 7.752 8.254 -0.502 RESID 11 (A): HA 3.970 3.970 3.930 0.040 RESID 11 (A): H 7.864 7.864 7.468 0.396 RESID 12 (I): HA 3.642 3.642 3.638 0.004 RESID 12 (I): H 7.995 7.995 7.518 0.477 RESID 13 (V): HA 3.623 3.623 3.444 0.179 RESID 13 (V): H 8.256 8.256 6.838 1.418 RESID 14 (C): HA 4.080 4.080 3.971 0.109 RESID 14 (C): H 8.302 8.302 8.371 -0.069 RESID 15 (V): HA 3.767 3.767 2.611 1.156 RESID 15 (V): H 8.239 8.239 7.144 1.095 RESID 16 (L): HA 4.173 4.173 3.874 0.299 RESID 16 (L): H 8.379 8.379 7.262 1.117 RESID 17 (L): HA 4.157 4.157 4.103 0.054 RESID 17 (L): H 8.568 8.568 8.068 0.500 RESID 18 (F): HA 4.361 4.361 4.645 -0.284 RESID 18 (F): H 8.632 8.632 7.821 0.811 RESID 19 (S): HA 4.298 4.298 4.133 0.165 RESID 19 (S): H 8.427 8.427 7.429 0.998 RESID 20 (Q): HA 4.407 4.407 4.081 0.326 RESID 20 (Q): H 7.974 7.974 7.951 0.023 RESID 21 (L): HA 4.297 4.297 4.110 0.187 RESID 21 (L): H 8.125 8.125 7.435 0.690 RESID 22 (S): HA 4.340 4.340 4.424 -0.084 RESID 22 (S): H 8.130 8.130 7.831 0.299 RESID 23 (S): HA 4.533 4.533 4.497 0.036 RESID 23 (S): H 7.952 7.952 7.859 0.093 RESID 24 (V): HA 4.079 4.079 3.946 0.133 RESID 24 (V): H 7.849 7.849 7.942 -0.093 RESID 25 (K): HA 4.345 4.345 4.568 -0.223 RESID 25 (K): H 8.115 8.115 8.060 0.055 RESID 26 (A): HA 4.407 4.407 4.529 -0.122 RESID 26 (A): H 8.052 8.052 7.242 0.810 RESID 27 (R): HA 4.438 4.438 4.170 0.268 RESID 27 (R): H 8.053 8.053 8.770 -0.717 RESID 28 (G): H 8.255 8.255 7.790 0.465 RESID 29 (I): HA 4.316 4.316 3.796 0.520 RESID 29 (I): H 7.863 7.863 8.062 -0.199 N HA C CA CB H RESID 3 (K): ----- 0.075 ----- ----- ----- 0.163 RESID 4 (H): ----- 1.003 ----- ----- ----- 1.118 RESID 5 (L): ----- -0.201 ----- ----- ----- 0.672 RESID 6 (G): ----- ----- ----- ----- ----- 0.029 RESID 7 (G): ----- ----- ----- ----- ----- 0.999 RESID 8 (C): ----- 0.314 ----- ----- ----- 0.245 RESID 9 (W): ----- 0.097 ----- ----- ----- -0.261 RESID 10 (L): ----- 0.630 ----- ----- ----- -0.502 RESID 11 (A): ----- 0.040 ----- ----- ----- 0.396 RESID 12 (I): ----- 0.004 ----- ----- ----- 0.477 RESID 13 (V): ----- 0.179 ----- ----- ----- 1.418 RESID 14 (C): ----- 0.109 ----- ----- ----- -0.069 RESID 15 (V): ----- 1.156 ----- ----- ----- 1.095 RESID 16 (L): ----- 0.299 ----- ----- ----- 1.117 RESID 17 (L): ----- 0.054 ----- ----- ----- 0.500 RESID 18 (F): ----- -0.284 ----- ----- ----- 0.811 RESID 19 (S): ----- 0.165 ----- ----- ----- 0.998 RESID 20 (Q): ----- 0.326 ----- ----- ----- 0.023 RESID 21 (L): ----- 0.187 ----- ----- ----- 0.690 RESID 22 (S): ----- -0.084 ----- ----- ----- 0.299 RESID 23 (S): ----- 0.036 ----- ----- ----- 0.093 RESID 24 (V): ----- 0.133 ----- ----- ----- -0.093 RESID 25 (K): ----- -0.223 ----- ----- ----- 0.055 RESID 26 (A): ----- -0.122 ----- ----- ----- 0.810 RESID 27 (R): ----- 0.268 ----- ----- ----- -0.717 RESID 28 (G): ----- ----- ----- ----- ----- 0.465 RESID 29 (I): ----- 0.520 ----- ----- ----- -0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 31 Average Difference: -0.205 +/- 0.335 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: 0.652 ppm Count: 28 Average Difference: -0.385 +/- 0.535 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.145 0.357 RESID 2 (R): H 8.772 8.772 8.349 0.423 RESID 3 (K): HA 4.376 4.376 4.337 0.039 RESID 3 (K): H 8.381 8.381 8.254 0.127 RESID 4 (H): HA 4.861 4.861 4.088 0.773 RESID 4 (H): H 8.521 8.521 7.579 0.942 RESID 5 (L): HA 4.502 4.502 4.789 -0.287 RESID 5 (L): H 8.459 8.459 7.743 0.716 RESID 6 (G): H 8.393 8.393 8.420 -0.027 RESID 7 (G): H 8.631 8.631 8.064 0.567 RESID 8 (C): HA 4.518 4.518 4.203 0.315 RESID 8 (C): H 8.819 8.819 8.535 0.284 RESID 9 (W): HA 4.440 4.440 4.359 0.081 RESID 9 (W): H 8.130 8.130 8.216 -0.086 RESID 10 (L): HA 4.017 4.017 3.402 0.615 RESID 10 (L): H 7.752 7.752 8.157 -0.405 RESID 11 (A): HA 3.970 3.970 3.926 0.044 RESID 11 (A): H 7.864 7.864 7.420 0.444 RESID 12 (I): HA 3.642 3.642 3.549 0.093 RESID 12 (I): H 7.995 7.995 7.571 0.424 RESID 13 (V): HA 3.623 3.623 3.410 0.213 RESID 13 (V): H 8.256 8.256 6.775 1.481 RESID 14 (C): HA 4.080 4.080 3.927 0.153 RESID 14 (C): H 8.302 8.302 8.293 0.009 RESID 15 (V): HA 3.767 3.767 1.907 1.860 RESID 15 (V): H 8.239 8.239 7.092 1.147 RESID 16 (L): HA 4.173 4.173 3.873 0.300 RESID 16 (L): H 8.379 8.379 7.139 1.240 RESID 17 (L): HA 4.157 4.157 4.117 0.040 RESID 17 (L): H 8.568 8.568 7.789 0.779 RESID 18 (F): HA 4.361 4.361 4.748 -0.387 RESID 18 (F): H 8.632 8.632 7.464 1.168 RESID 19 (S): HA 4.298 4.298 4.256 0.042 RESID 19 (S): H 8.427 8.427 7.955 0.472 RESID 20 (Q): HA 4.407 4.407 3.993 0.414 RESID 20 (Q): H 7.974 7.974 7.764 0.210 RESID 21 (L): HA 4.297 4.297 4.033 0.264 RESID 21 (L): H 8.125 8.125 7.712 0.413 RESID 22 (S): HA 4.340 4.340 4.317 0.023 RESID 22 (S): H 8.130 8.130 8.016 0.114 RESID 23 (S): HA 4.533 4.533 4.452 0.081 RESID 23 (S): H 7.952 7.952 7.753 0.199 RESID 24 (V): HA 4.079 4.079 3.911 0.168 RESID 24 (V): H 7.849 7.849 7.724 0.125 RESID 25 (K): HA 4.345 4.345 4.406 -0.061 RESID 25 (K): H 8.115 8.115 8.217 -0.102 RESID 26 (A): HA 4.407 4.407 4.540 -0.133 RESID 26 (A): H 8.052 8.052 7.503 0.549 RESID 27 (R): HA 4.438 4.438 4.135 0.303 RESID 27 (R): H 8.053 8.053 8.725 -0.672 RESID 28 (G): H 8.255 8.255 8.084 0.171 RESID 29 (I): HA 4.316 4.316 3.743 0.573 RESID 29 (I): H 7.863 7.863 8.051 -0.188 N HA C CA CB H RESID 3 (K): ----- 0.039 ----- ----- ----- 0.127 RESID 4 (H): ----- 0.773 ----- ----- ----- 0.942 RESID 5 (L): ----- -0.287 ----- ----- ----- 0.716 RESID 6 (G): ----- ----- ----- ----- ----- -0.027 RESID 7 (G): ----- ----- ----- ----- ----- 0.567 RESID 8 (C): ----- 0.315 ----- ----- ----- 0.284 RESID 9 (W): ----- 0.081 ----- ----- ----- -0.086 RESID 10 (L): ----- 0.615 ----- ----- ----- -0.405 RESID 11 (A): ----- 0.044 ----- ----- ----- 0.444 RESID 12 (I): ----- 0.093 ----- ----- ----- 0.424 RESID 13 (V): ----- 0.213 ----- ----- ----- 1.481 RESID 14 (C): ----- 0.153 ----- ----- ----- 0.009 RESID 15 (V): ----- 1.860 ----- ----- ----- 1.147 RESID 16 (L): ----- 0.300 ----- ----- ----- 1.240 RESID 17 (L): ----- 0.040 ----- ----- ----- 0.779 RESID 18 (F): ----- -0.387 ----- ----- ----- 1.168 RESID 19 (S): ----- 0.042 ----- ----- ----- 0.472 RESID 20 (Q): ----- 0.414 ----- ----- ----- 0.210 RESID 21 (L): ----- 0.264 ----- ----- ----- 0.413 RESID 22 (S): ----- 0.023 ----- ----- ----- 0.114 RESID 23 (S): ----- 0.081 ----- ----- ----- 0.199 RESID 24 (V): ----- 0.168 ----- ----- ----- 0.125 RESID 25 (K): ----- -0.061 ----- ----- ----- -0.102 RESID 26 (A): ----- -0.133 ----- ----- ----- 0.549 RESID 27 (R): ----- 0.303 ----- ----- ----- -0.672 RESID 28 (G): ----- ----- ----- ----- ----- 0.171 RESID 29 (I): ----- 0.573 ----- ----- ----- -0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 31 Average Difference: -0.228 +/- 0.395 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: 0.624 ppm Count: 28 Average Difference: -0.376 +/- 0.507 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.617 -0.115 RESID 2 (R): H 8.772 8.772 8.095 0.677 RESID 3 (K): HA 4.376 4.376 3.933 0.443 RESID 3 (K): H 8.381 8.381 8.604 -0.223 RESID 4 (H): HA 4.861 4.861 4.026 0.835 RESID 4 (H): H 8.521 8.521 7.474 1.047 RESID 5 (L): HA 4.502 4.502 4.661 -0.159 RESID 5 (L): H 8.459 8.459 7.536 0.923 RESID 6 (G): H 8.393 8.393 8.349 0.044 RESID 7 (G): H 8.631 8.631 8.053 0.578 RESID 8 (C): HA 4.518 4.518 4.261 0.257 RESID 8 (C): H 8.819 8.819 8.498 0.321 RESID 9 (W): HA 4.440 4.440 4.398 0.042 RESID 9 (W): H 8.130 8.130 8.239 -0.109 RESID 10 (L): HA 4.017 4.017 3.670 0.347 RESID 10 (L): H 7.752 7.752 7.987 -0.235 RESID 11 (A): HA 3.970 3.970 4.013 -0.043 RESID 11 (A): H 7.864 7.864 7.526 0.338 RESID 12 (I): HA 3.642 3.642 3.660 -0.018 RESID 12 (I): H 7.995 7.995 7.494 0.501 RESID 13 (V): HA 3.623 3.623 3.493 0.130 RESID 13 (V): H 8.256 8.256 6.887 1.369 RESID 14 (C): HA 4.080 4.080 4.052 0.028 RESID 14 (C): H 8.302 8.302 8.566 -0.264 RESID 15 (V): HA 3.767 3.767 3.182 0.585 RESID 15 (V): H 8.239 8.239 7.554 0.685 RESID 16 (L): HA 4.173 4.173 3.938 0.235 RESID 16 (L): H 8.379 8.379 7.240 1.139 RESID 17 (L): HA 4.157 4.157 4.278 -0.121 RESID 17 (L): H 8.568 8.568 7.733 0.835 RESID 18 (F): HA 4.361 4.361 4.616 -0.255 RESID 18 (F): H 8.632 8.632 8.569 0.063 RESID 19 (S): HA 4.298 4.298 4.042 0.256 RESID 19 (S): H 8.427 8.427 7.617 0.810 RESID 20 (Q): HA 4.407 4.407 4.075 0.332 RESID 20 (Q): H 7.974 7.974 7.280 0.694 RESID 21 (L): HA 4.297 4.297 4.055 0.242 RESID 21 (L): H 8.125 8.125 7.482 0.643 RESID 22 (S): HA 4.340 4.340 4.453 -0.113 RESID 22 (S): H 8.130 8.130 7.916 0.214 RESID 23 (S): HA 4.533 4.533 4.348 0.185 RESID 23 (S): H 7.952 7.952 7.675 0.277 RESID 24 (V): HA 4.079 4.079 4.014 0.065 RESID 24 (V): H 7.849 7.849 7.516 0.333 RESID 25 (K): HA 4.345 4.345 4.482 -0.138 RESID 25 (K): H 8.115 8.115 8.021 0.094 RESID 26 (A): HA 4.407 4.407 4.549 -0.142 RESID 26 (A): H 8.052 8.052 7.397 0.655 RESID 27 (R): HA 4.438 4.438 4.021 0.417 RESID 27 (R): H 8.053 8.053 8.755 -0.702 RESID 28 (G): H 8.255 8.255 7.950 0.305 RESID 29 (I): HA 4.316 4.316 3.796 0.520 RESID 29 (I): H 7.863 7.863 7.883 -0.020 N HA C CA CB H RESID 3 (K): ----- 0.443 ----- ----- ----- -0.223 RESID 4 (H): ----- 0.835 ----- ----- ----- 1.047 RESID 5 (L): ----- -0.159 ----- ----- ----- 0.923 RESID 6 (G): ----- ----- ----- ----- ----- 0.044 RESID 7 (G): ----- ----- ----- ----- ----- 0.578 RESID 8 (C): ----- 0.257 ----- ----- ----- 0.321 RESID 9 (W): ----- 0.042 ----- ----- ----- -0.109 RESID 10 (L): ----- 0.347 ----- ----- ----- -0.235 RESID 11 (A): ----- -0.043 ----- ----- ----- 0.338 RESID 12 (I): ----- -0.018 ----- ----- ----- 0.501 RESID 13 (V): ----- 0.130 ----- ----- ----- 1.369 RESID 14 (C): ----- 0.028 ----- ----- ----- -0.264 RESID 15 (V): ----- 0.585 ----- ----- ----- 0.685 RESID 16 (L): ----- 0.235 ----- ----- ----- 1.139 RESID 17 (L): ----- -0.121 ----- ----- ----- 0.835 RESID 18 (F): ----- -0.255 ----- ----- ----- 0.063 RESID 19 (S): ----- 0.256 ----- ----- ----- 0.810 RESID 20 (Q): ----- 0.332 ----- ----- ----- 0.694 RESID 21 (L): ----- 0.242 ----- ----- ----- 0.643 RESID 22 (S): ----- -0.113 ----- ----- ----- 0.214 RESID 23 (S): ----- 0.185 ----- ----- ----- 0.277 RESID 24 (V): ----- 0.065 ----- ----- ----- 0.333 RESID 25 (K): ----- -0.138 ----- ----- ----- 0.094 RESID 26 (A): ----- -0.142 ----- ----- ----- 0.655 RESID 27 (R): ----- 0.417 ----- ----- ----- -0.702 RESID 28 (G): ----- ----- ----- ----- ----- 0.305 RESID 29 (I): ----- 0.520 ----- ----- ----- -0.020 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: 31 Average Difference: -0.172 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 28 Average Difference: -0.393 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.586 -0.084 RESID 2 (R): H 8.772 8.772 8.561 0.211 RESID 3 (K): HA 4.376 4.376 4.304 0.072 RESID 3 (K): H 8.381 8.381 8.412 -0.031 RESID 4 (H): HA 4.861 4.861 4.492 0.369 RESID 4 (H): H 8.521 8.521 7.909 0.612 RESID 5 (L): HA 4.502 4.502 4.876 -0.374 RESID 5 (L): H 8.459 8.459 7.930 0.529 RESID 6 (G): H 8.393 8.393 8.396 -0.003 RESID 7 (G): H 8.631 8.631 8.070 0.561 RESID 8 (C): HA 4.518 4.518 4.240 0.278 RESID 8 (C): H 8.819 8.819 8.532 0.287 RESID 9 (W): HA 4.440 4.440 4.386 0.054 RESID 9 (W): H 8.130 8.130 8.302 -0.172 RESID 10 (L): HA 4.017 4.017 3.661 0.356 RESID 10 (L): H 7.752 7.752 7.935 -0.183 RESID 11 (A): HA 3.970 3.970 3.985 -0.015 RESID 11 (A): H 7.864 7.864 7.546 0.318 RESID 12 (I): HA 3.642 3.642 3.664 -0.022 RESID 12 (I): H 7.995 7.995 7.368 0.627 RESID 13 (V): HA 3.623 3.623 3.465 0.158 RESID 13 (V): H 8.256 8.256 6.889 1.367 RESID 14 (C): HA 4.080 4.080 4.019 0.061 RESID 14 (C): H 8.302 8.302 8.259 0.043 RESID 15 (V): HA 3.767 3.767 3.037 0.730 RESID 15 (V): H 8.239 8.239 7.110 1.129 RESID 16 (L): HA 4.173 4.173 3.865 0.308 RESID 16 (L): H 8.379 8.379 7.294 1.085 RESID 17 (L): HA 4.157 4.157 4.195 -0.038 RESID 17 (L): H 8.568 8.568 7.877 0.691 RESID 18 (F): HA 4.361 4.361 4.797 -0.436 RESID 18 (F): H 8.632 8.632 7.350 1.282 RESID 19 (S): HA 4.298 4.298 4.100 0.198 RESID 19 (S): H 8.427 8.427 7.514 0.913 RESID 20 (Q): HA 4.407 4.407 4.041 0.366 RESID 20 (Q): H 7.974 7.974 7.736 0.238 RESID 21 (L): HA 4.297 4.297 4.154 0.143 RESID 21 (L): H 8.125 8.125 7.884 0.241 RESID 22 (S): HA 4.340 4.340 4.207 0.133 RESID 22 (S): H 8.130 8.130 8.437 -0.307 RESID 23 (S): HA 4.533 4.533 4.528 0.005 RESID 23 (S): H 7.952 7.952 7.771 0.181 RESID 24 (V): HA 4.079 4.079 4.122 -0.043 RESID 24 (V): H 7.849 7.849 7.370 0.479 RESID 25 (K): HA 4.345 4.345 4.520 -0.175 RESID 25 (K): H 8.115 8.115 8.060 0.055 RESID 26 (A): HA 4.407 4.407 4.535 -0.128 RESID 26 (A): H 8.052 8.052 7.671 0.381 RESID 27 (R): HA 4.438 4.438 4.096 0.342 RESID 27 (R): H 8.053 8.053 8.726 -0.673 RESID 28 (G): H 8.255 8.255 7.806 0.449 RESID 29 (I): HA 4.316 4.316 3.718 0.598 RESID 29 (I): H 7.863 7.863 8.090 -0.227 N HA C CA CB H RESID 3 (K): ----- 0.072 ----- ----- ----- -0.031 RESID 4 (H): ----- 0.369 ----- ----- ----- 0.612 RESID 5 (L): ----- -0.374 ----- ----- ----- 0.529 RESID 6 (G): ----- ----- ----- ----- ----- -0.003 RESID 7 (G): ----- ----- ----- ----- ----- 0.561 RESID 8 (C): ----- 0.278 ----- ----- ----- 0.287 RESID 9 (W): ----- 0.054 ----- ----- ----- -0.172 RESID 10 (L): ----- 0.356 ----- ----- ----- -0.183 RESID 11 (A): ----- -0.015 ----- ----- ----- 0.318 RESID 12 (I): ----- -0.022 ----- ----- ----- 0.627 RESID 13 (V): ----- 0.158 ----- ----- ----- 1.367 RESID 14 (C): ----- 0.061 ----- ----- ----- 0.043 RESID 15 (V): ----- 0.730 ----- ----- ----- 1.129 RESID 16 (L): ----- 0.308 ----- ----- ----- 1.085 RESID 17 (L): ----- -0.038 ----- ----- ----- 0.691 RESID 18 (F): ----- -0.436 ----- ----- ----- 1.282 RESID 19 (S): ----- 0.198 ----- ----- ----- 0.913 RESID 20 (Q): ----- 0.366 ----- ----- ----- 0.238 RESID 21 (L): ----- 0.143 ----- ----- ----- 0.241 RESID 22 (S): ----- 0.133 ----- ----- ----- -0.307 RESID 23 (S): ----- 0.005 ----- ----- ----- 0.181 RESID 24 (V): ----- -0.043 ----- ----- ----- 0.479 RESID 25 (K): ----- -0.175 ----- ----- ----- 0.055 RESID 26 (A): ----- -0.128 ----- ----- ----- 0.381 RESID 27 (R): ----- 0.342 ----- ----- ----- -0.673 RESID 28 (G): ----- ----- ----- ----- ----- 0.449 RESID 29 (I): ----- 0.598 ----- ----- ----- -0.227 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: 31 Average Difference: -0.140 +/- 0.275 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: 28 Average Difference: -0.360 +/- 0.495 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.248 0.254 RESID 2 (R): H 8.772 8.772 8.224 0.548 RESID 3 (K): HA 4.376 4.376 3.961 0.415 RESID 3 (K): H 8.381 8.381 8.341 0.040 RESID 4 (H): HA 4.861 4.861 3.656 1.205 RESID 4 (H): H 8.521 8.521 7.297 1.224 RESID 5 (L): HA 4.502 4.502 4.735 -0.233 RESID 5 (L): H 8.459 8.459 7.793 0.666 RESID 6 (G): H 8.393 8.393 8.356 0.037 RESID 7 (G): H 8.631 8.631 7.635 0.996 RESID 8 (C): HA 4.518 4.518 4.287 0.231 RESID 8 (C): H 8.819 8.819 8.536 0.283 RESID 9 (W): HA 4.440 4.440 4.352 0.088 RESID 9 (W): H 8.130 8.130 8.488 -0.358 RESID 10 (L): HA 4.017 4.017 3.517 0.500 RESID 10 (L): H 7.752 7.752 7.801 -0.049 RESID 11 (A): HA 3.970 3.970 4.008 -0.038 RESID 11 (A): H 7.864 7.864 7.756 0.108 RESID 12 (I): HA 3.642 3.642 3.690 -0.048 RESID 12 (I): H 7.995 7.995 7.349 0.646 RESID 13 (V): HA 3.623 3.623 3.504 0.119 RESID 13 (V): H 8.256 8.256 6.840 1.416 RESID 14 (C): HA 4.080 4.080 4.030 0.050 RESID 14 (C): H 8.302 8.302 8.470 -0.168 RESID 15 (V): HA 3.767 3.767 2.718 1.049 RESID 15 (V): H 8.239 8.239 7.260 0.979 RESID 16 (L): HA 4.173 4.173 4.074 0.099 RESID 16 (L): H 8.379 8.379 7.442 0.937 RESID 17 (L): HA 4.157 4.157 4.373 -0.216 RESID 17 (L): H 8.568 8.568 7.410 1.158 RESID 18 (F): HA 4.361 4.361 4.754 -0.393 RESID 18 (F): H 8.632 8.632 8.332 0.300 RESID 19 (S): HA 4.298 4.298 4.077 0.221 RESID 19 (S): H 8.427 8.427 7.569 0.858 RESID 20 (Q): HA 4.407 4.407 4.085 0.322 RESID 20 (Q): H 7.974 7.974 7.660 0.314 RESID 21 (L): HA 4.297 4.297 4.084 0.213 RESID 21 (L): H 8.125 8.125 8.022 0.103 RESID 22 (S): HA 4.340 4.340 4.438 -0.098 RESID 22 (S): H 8.130 8.130 8.058 0.072 RESID 23 (S): HA 4.533 4.533 4.799 -0.266 RESID 23 (S): H 7.952 7.952 7.467 0.485 RESID 24 (V): HA 4.079 4.079 4.149 -0.070 RESID 24 (V): H 7.849 7.849 7.323 0.526 RESID 25 (K): HA 4.345 4.345 4.307 0.038 RESID 25 (K): H 8.115 8.115 8.526 -0.411 RESID 26 (A): HA 4.407 4.407 4.685 -0.278 RESID 26 (A): H 8.052 8.052 7.265 0.787 RESID 27 (R): HA 4.438 4.438 4.090 0.348 RESID 27 (R): H 8.053 8.053 8.747 -0.694 RESID 28 (G): H 8.255 8.255 8.217 0.038 RESID 29 (I): HA 4.316 4.316 3.776 0.540 RESID 29 (I): H 7.863 7.863 7.904 -0.041 N HA C CA CB H RESID 3 (K): ----- 0.415 ----- ----- ----- 0.040 RESID 4 (H): ----- 1.205 ----- ----- ----- 1.224 RESID 5 (L): ----- -0.233 ----- ----- ----- 0.666 RESID 6 (G): ----- ----- ----- ----- ----- 0.037 RESID 7 (G): ----- ----- ----- ----- ----- 0.996 RESID 8 (C): ----- 0.231 ----- ----- ----- 0.283 RESID 9 (W): ----- 0.088 ----- ----- ----- -0.358 RESID 10 (L): ----- 0.500 ----- ----- ----- -0.049 RESID 11 (A): ----- -0.038 ----- ----- ----- 0.108 RESID 12 (I): ----- -0.048 ----- ----- ----- 0.646 RESID 13 (V): ----- 0.119 ----- ----- ----- 1.416 RESID 14 (C): ----- 0.050 ----- ----- ----- -0.168 RESID 15 (V): ----- 1.049 ----- ----- ----- 0.979 RESID 16 (L): ----- 0.099 ----- ----- ----- 0.937 RESID 17 (L): ----- -0.216 ----- ----- ----- 1.158 RESID 18 (F): ----- -0.393 ----- ----- ----- 0.300 RESID 19 (S): ----- 0.221 ----- ----- ----- 0.858 RESID 20 (Q): ----- 0.322 ----- ----- ----- 0.314 RESID 21 (L): ----- 0.213 ----- ----- ----- 0.103 RESID 22 (S): ----- -0.098 ----- ----- ----- 0.072 RESID 23 (S): ----- -0.266 ----- ----- ----- 0.485 RESID 24 (V): ----- -0.070 ----- ----- ----- 0.526 RESID 25 (K): ----- 0.038 ----- ----- ----- -0.411 RESID 26 (A): ----- -0.278 ----- ----- ----- 0.787 RESID 27 (R): ----- 0.348 ----- ----- ----- -0.694 RESID 28 (G): ----- ----- ----- ----- ----- 0.038 RESID 29 (I): ----- 0.540 ----- ----- ----- -0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 31 Average Difference: -0.165 +/- 0.369 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: 0.649 ppm Count: 28 Average Difference: -0.386 +/- 0.532 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.520 -0.018 RESID 2 (R): H 8.772 8.772 8.265 0.507 RESID 3 (K): HA 4.376 4.376 3.951 0.425 RESID 3 (K): H 8.381 8.381 8.071 0.310 RESID 4 (H): HA 4.861 4.861 3.466 1.395 RESID 4 (H): H 8.521 8.521 7.114 1.407 RESID 5 (L): HA 4.502 4.502 4.755 -0.253 RESID 5 (L): H 8.459 8.459 7.611 0.848 RESID 6 (G): H 8.393 8.393 8.367 0.026 RESID 7 (G): H 8.631 8.631 8.046 0.585 RESID 8 (C): HA 4.518 4.518 4.180 0.338 RESID 8 (C): H 8.819 8.819 8.553 0.266 RESID 9 (W): HA 4.440 4.440 4.392 0.048 RESID 9 (W): H 8.130 8.130 8.249 -0.119 RESID 10 (L): HA 4.017 4.017 3.544 0.473 RESID 10 (L): H 7.752 7.752 8.058 -0.306 RESID 11 (A): HA 3.970 3.970 4.045 -0.075 RESID 11 (A): H 7.864 7.864 7.499 0.365 RESID 12 (I): HA 3.642 3.642 3.711 -0.069 RESID 12 (I): H 7.995 7.995 7.569 0.426 RESID 13 (V): HA 3.623 3.623 3.458 0.165 RESID 13 (V): H 8.256 8.256 6.850 1.406 RESID 14 (C): HA 4.080 4.080 3.968 0.112 RESID 14 (C): H 8.302 8.302 8.382 -0.080 RESID 15 (V): HA 3.767 3.767 2.113 1.654 RESID 15 (V): H 8.239 8.239 7.228 1.011 RESID 16 (L): HA 4.173 4.173 3.976 0.197 RESID 16 (L): H 8.379 8.379 7.099 1.280 RESID 17 (L): HA 4.157 4.157 4.092 0.065 RESID 17 (L): H 8.568 8.568 8.113 0.455 RESID 18 (F): HA 4.361 4.361 4.624 -0.263 RESID 18 (F): H 8.632 8.632 8.258 0.374 RESID 19 (S): HA 4.298 4.298 4.149 0.149 RESID 19 (S): H 8.427 8.427 7.568 0.859 RESID 20 (Q): HA 4.407 4.407 4.057 0.350 RESID 20 (Q): H 7.974 7.974 8.046 -0.072 RESID 21 (L): HA 4.297 4.297 4.046 0.251 RESID 21 (L): H 8.125 8.125 7.487 0.638 RESID 22 (S): HA 4.340 4.340 4.276 0.064 RESID 22 (S): H 8.130 8.130 8.304 -0.174 RESID 23 (S): HA 4.533 4.533 4.335 0.198 RESID 23 (S): H 7.952 7.952 7.936 0.016 RESID 24 (V): HA 4.079 4.079 3.991 0.088 RESID 24 (V): H 7.849 7.849 7.776 0.073 RESID 25 (K): HA 4.345 4.345 4.487 -0.142 RESID 25 (K): H 8.115 8.115 8.031 0.084 RESID 26 (A): HA 4.407 4.407 4.541 -0.134 RESID 26 (A): H 8.052 8.052 7.679 0.373 RESID 27 (R): HA 4.438 4.438 4.239 0.199 RESID 27 (R): H 8.053 8.053 8.686 -0.633 RESID 28 (G): H 8.255 8.255 7.916 0.339 RESID 29 (I): HA 4.316 4.316 3.757 0.559 RESID 29 (I): H 7.863 7.863 7.934 -0.071 N HA C CA CB H RESID 3 (K): ----- 0.425 ----- ----- ----- 0.310 RESID 4 (H): ----- 1.395 ----- ----- ----- 1.407 RESID 5 (L): ----- -0.253 ----- ----- ----- 0.848 RESID 6 (G): ----- ----- ----- ----- ----- 0.026 RESID 7 (G): ----- ----- ----- ----- ----- 0.585 RESID 8 (C): ----- 0.338 ----- ----- ----- 0.266 RESID 9 (W): ----- 0.048 ----- ----- ----- -0.119 RESID 10 (L): ----- 0.473 ----- ----- ----- -0.306 RESID 11 (A): ----- -0.075 ----- ----- ----- 0.365 RESID 12 (I): ----- -0.069 ----- ----- ----- 0.426 RESID 13 (V): ----- 0.165 ----- ----- ----- 1.406 RESID 14 (C): ----- 0.112 ----- ----- ----- -0.080 RESID 15 (V): ----- 1.654 ----- ----- ----- 1.011 RESID 16 (L): ----- 0.197 ----- ----- ----- 1.280 RESID 17 (L): ----- 0.065 ----- ----- ----- 0.455 RESID 18 (F): ----- -0.263 ----- ----- ----- 0.374 RESID 19 (S): ----- 0.149 ----- ----- ----- 0.859 RESID 20 (Q): ----- 0.350 ----- ----- ----- -0.072 RESID 21 (L): ----- 0.251 ----- ----- ----- 0.638 RESID 22 (S): ----- 0.064 ----- ----- ----- -0.174 RESID 23 (S): ----- 0.198 ----- ----- ----- 0.016 RESID 24 (V): ----- 0.088 ----- ----- ----- 0.073 RESID 25 (K): ----- -0.142 ----- ----- ----- 0.084 RESID 26 (A): ----- -0.134 ----- ----- ----- 0.373 RESID 27 (R): ----- 0.199 ----- ----- ----- -0.633 RESID 28 (G): ----- ----- ----- ----- ----- 0.339 RESID 29 (I): ----- 0.559 ----- ----- ----- -0.071 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 31 Average Difference: -0.228 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 28 Average Difference: -0.364 +/- 0.510 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.274 0.228 RESID 2 (R): H 8.772 8.772 8.420 0.352 RESID 3 (K): HA 4.376 4.376 3.951 0.425 RESID 3 (K): H 8.381 8.381 8.450 -0.069 RESID 4 (H): HA 4.861 4.861 3.539 1.322 RESID 4 (H): H 8.521 8.521 7.170 1.351 RESID 5 (L): HA 4.502 4.502 4.572 -0.070 RESID 5 (L): H 8.459 8.459 8.039 0.420 RESID 6 (G): H 8.393 8.393 8.621 -0.228 RESID 7 (G): H 8.631 8.631 7.627 1.004 RESID 8 (C): HA 4.518 4.518 4.316 0.202 RESID 8 (C): H 8.819 8.819 8.533 0.286 RESID 9 (W): HA 4.440 4.440 4.371 0.069 RESID 9 (W): H 8.130 8.130 8.408 -0.278 RESID 10 (L): HA 4.017 4.017 3.509 0.508 RESID 10 (L): H 7.752 7.752 8.211 -0.459 RESID 11 (A): HA 3.970 3.970 3.992 -0.022 RESID 11 (A): H 7.864 7.864 7.475 0.389 RESID 12 (I): HA 3.642 3.642 3.666 -0.024 RESID 12 (I): H 7.995 7.995 7.379 0.616 RESID 13 (V): HA 3.623 3.623 3.413 0.210 RESID 13 (V): H 8.256 8.256 6.704 1.552 RESID 14 (C): HA 4.080 4.080 3.965 0.115 RESID 14 (C): H 8.302 8.302 8.490 -0.188 RESID 15 (V): HA 3.767 3.767 1.853 1.914 RESID 15 (V): H 8.239 8.239 7.349 0.890 RESID 16 (L): HA 4.173 4.173 3.905 0.268 RESID 16 (L): H 8.379 8.379 7.126 1.253 RESID 17 (L): HA 4.157 4.157 4.094 0.063 RESID 17 (L): H 8.568 8.568 7.890 0.678 RESID 18 (F): HA 4.361 4.361 4.621 -0.260 RESID 18 (F): H 8.632 8.632 8.024 0.608 RESID 19 (S): HA 4.298 4.298 4.141 0.157 RESID 19 (S): H 8.427 8.427 7.862 0.565 RESID 20 (Q): HA 4.407 4.407 4.119 0.288 RESID 20 (Q): H 7.974 7.974 7.748 0.226 RESID 21 (L): HA 4.297 4.297 4.081 0.216 RESID 21 (L): H 8.125 8.125 7.433 0.692 RESID 22 (S): HA 4.340 4.340 4.285 0.055 RESID 22 (S): H 8.130 8.130 8.401 -0.271 RESID 23 (S): HA 4.533 4.533 4.491 0.042 RESID 23 (S): H 7.952 7.952 8.019 -0.067 RESID 24 (V): HA 4.079 4.079 3.955 0.124 RESID 24 (V): H 7.849 7.849 7.539 0.310 RESID 25 (K): HA 4.345 4.345 4.521 -0.176 RESID 25 (K): H 8.115 8.115 8.017 0.098 RESID 26 (A): HA 4.407 4.407 4.552 -0.145 RESID 26 (A): H 8.052 8.052 7.441 0.611 RESID 27 (R): HA 4.438 4.438 4.161 0.277 RESID 27 (R): H 8.053 8.053 8.771 -0.718 RESID 28 (G): H 8.255 8.255 7.987 0.268 RESID 29 (I): HA 4.316 4.316 3.783 0.533 RESID 29 (I): H 7.863 7.863 8.120 -0.257 N HA C CA CB H RESID 3 (K): ----- 0.425 ----- ----- ----- -0.069 RESID 4 (H): ----- 1.322 ----- ----- ----- 1.351 RESID 5 (L): ----- -0.070 ----- ----- ----- 0.420 RESID 6 (G): ----- ----- ----- ----- ----- -0.228 RESID 7 (G): ----- ----- ----- ----- ----- 1.004 RESID 8 (C): ----- 0.202 ----- ----- ----- 0.286 RESID 9 (W): ----- 0.069 ----- ----- ----- -0.278 RESID 10 (L): ----- 0.508 ----- ----- ----- -0.459 RESID 11 (A): ----- -0.022 ----- ----- ----- 0.389 RESID 12 (I): ----- -0.024 ----- ----- ----- 0.616 RESID 13 (V): ----- 0.210 ----- ----- ----- 1.552 RESID 14 (C): ----- 0.115 ----- ----- ----- -0.188 RESID 15 (V): ----- 1.914 ----- ----- ----- 0.890 RESID 16 (L): ----- 0.268 ----- ----- ----- 1.253 RESID 17 (L): ----- 0.063 ----- ----- ----- 0.678 RESID 18 (F): ----- -0.260 ----- ----- ----- 0.608 RESID 19 (S): ----- 0.157 ----- ----- ----- 0.565 RESID 20 (Q): ----- 0.288 ----- ----- ----- 0.226 RESID 21 (L): ----- 0.216 ----- ----- ----- 0.692 RESID 22 (S): ----- 0.055 ----- ----- ----- -0.271 RESID 23 (S): ----- 0.042 ----- ----- ----- -0.067 RESID 24 (V): ----- 0.124 ----- ----- ----- 0.310 RESID 25 (K): ----- -0.176 ----- ----- ----- 0.098 RESID 26 (A): ----- -0.145 ----- ----- ----- 0.611 RESID 27 (R): ----- 0.277 ----- ----- ----- -0.718 RESID 28 (G): ----- ----- ----- ----- ----- 0.268 RESID 29 (I): ----- 0.533 ----- ----- ----- -0.257 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 31 Average Difference: -0.240 +/- 0.435 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: 0.649 ppm Count: 28 Average Difference: -0.344 +/- 0.560 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.037 0.465 RESID 2 (R): H 8.772 8.772 8.474 0.298 RESID 3 (K): HA 4.376 4.376 3.933 0.443 RESID 3 (K): H 8.381 8.381 8.247 0.134 RESID 4 (H): HA 4.861 4.861 3.110 1.751 RESID 4 (H): H 8.521 8.521 8.085 0.436 RESID 5 (L): HA 4.502 4.502 4.740 -0.238 RESID 5 (L): H 8.459 8.459 7.740 0.719 RESID 6 (G): H 8.393 8.393 8.416 -0.023 RESID 7 (G): H 8.631 8.631 7.895 0.736 RESID 8 (C): HA 4.518 4.518 4.255 0.263 RESID 8 (C): H 8.819 8.819 8.504 0.315 RESID 9 (W): HA 4.440 4.440 4.352 0.088 RESID 9 (W): H 8.130 8.130 8.164 -0.034 RESID 10 (L): HA 4.017 4.017 3.471 0.546 RESID 10 (L): H 7.752 7.752 8.389 -0.637 RESID 11 (A): HA 3.970 3.970 3.915 0.055 RESID 11 (A): H 7.864 7.864 7.567 0.297 RESID 12 (I): HA 3.642 3.642 3.565 0.077 RESID 12 (I): H 7.995 7.995 7.310 0.685 RESID 13 (V): HA 3.623 3.623 3.334 0.289 RESID 13 (V): H 8.256 8.256 6.697 1.559 RESID 14 (C): HA 4.080 4.080 4.004 0.076 RESID 14 (C): H 8.302 8.302 8.476 -0.174 RESID 15 (V): HA 3.767 3.767 3.411 0.356 RESID 15 (V): H 8.239 8.239 7.448 0.791 RESID 16 (L): HA 4.173 4.173 3.893 0.280 RESID 16 (L): H 8.379 8.379 7.253 1.126 RESID 17 (L): HA 4.157 4.157 4.079 0.078 RESID 17 (L): H 8.568 8.568 8.155 0.413 RESID 18 (F): HA 4.361 4.361 4.649 -0.288 RESID 18 (F): H 8.632 8.632 7.968 0.664 RESID 19 (S): HA 4.298 4.298 4.176 0.122 RESID 19 (S): H 8.427 8.427 7.244 1.183 RESID 20 (Q): HA 4.407 4.407 4.151 0.256 RESID 20 (Q): H 7.974 7.974 8.139 -0.165 RESID 21 (L): HA 4.297 4.297 4.067 0.230 RESID 21 (L): H 8.125 8.125 7.888 0.237 RESID 22 (S): HA 4.340 4.340 4.473 -0.133 RESID 22 (S): H 8.130 8.130 8.096 0.034 RESID 23 (S): HA 4.533 4.533 4.510 0.023 RESID 23 (S): H 7.952 7.952 7.826 0.126 RESID 24 (V): HA 4.079 4.079 4.009 0.070 RESID 24 (V): H 7.849 7.849 7.711 0.138 RESID 25 (K): HA 4.345 4.345 4.427 -0.082 RESID 25 (K): H 8.115 8.115 8.270 -0.155 RESID 26 (A): HA 4.407 4.407 4.559 -0.152 RESID 26 (A): H 8.052 8.052 7.088 0.964 RESID 27 (R): HA 4.438 4.438 3.999 0.439 RESID 27 (R): H 8.053 8.053 8.783 -0.730 RESID 28 (G): H 8.255 8.255 8.191 0.064 RESID 29 (I): HA 4.316 4.316 3.820 0.496 RESID 29 (I): H 7.863 7.863 7.821 0.042 N HA C CA CB H RESID 3 (K): ----- 0.443 ----- ----- ----- 0.134 RESID 4 (H): ----- 1.751 ----- ----- ----- 0.436 RESID 5 (L): ----- -0.238 ----- ----- ----- 0.719 RESID 6 (G): ----- ----- ----- ----- ----- -0.023 RESID 7 (G): ----- ----- ----- ----- ----- 0.736 RESID 8 (C): ----- 0.263 ----- ----- ----- 0.315 RESID 9 (W): ----- 0.088 ----- ----- ----- -0.034 RESID 10 (L): ----- 0.546 ----- ----- ----- -0.637 RESID 11 (A): ----- 0.055 ----- ----- ----- 0.297 RESID 12 (I): ----- 0.077 ----- ----- ----- 0.685 RESID 13 (V): ----- 0.289 ----- ----- ----- 1.559 RESID 14 (C): ----- 0.076 ----- ----- ----- -0.174 RESID 15 (V): ----- 0.356 ----- ----- ----- 0.791 RESID 16 (L): ----- 0.280 ----- ----- ----- 1.126 RESID 17 (L): ----- 0.078 ----- ----- ----- 0.413 RESID 18 (F): ----- -0.288 ----- ----- ----- 0.664 RESID 19 (S): ----- 0.122 ----- ----- ----- 1.183 RESID 20 (Q): ----- 0.256 ----- ----- ----- -0.165 RESID 21 (L): ----- 0.230 ----- ----- ----- 0.237 RESID 22 (S): ----- -0.133 ----- ----- ----- 0.034 RESID 23 (S): ----- 0.023 ----- ----- ----- 0.126 RESID 24 (V): ----- 0.070 ----- ----- ----- 0.138 RESID 25 (K): ----- -0.082 ----- ----- ----- -0.155 RESID 26 (A): ----- -0.152 ----- ----- ----- 0.964 RESID 27 (R): ----- 0.439 ----- ----- ----- -0.730 RESID 28 (G): ----- ----- ----- ----- ----- 0.064 RESID 29 (I): ----- 0.496 ----- ----- ----- 0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 31 Average Difference: -0.226 +/- 0.390 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: 28 Average Difference: -0.323 +/- 0.526 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.151 0.351 RESID 2 (R): H 8.772 8.772 8.400 0.372 RESID 3 (K): HA 4.376 4.376 4.035 0.341 RESID 3 (K): H 8.381 8.381 8.327 0.054 RESID 4 (H): HA 4.861 4.861 3.911 0.950 RESID 4 (H): H 8.521 8.521 7.265 1.256 RESID 5 (L): HA 4.502 4.502 4.765 -0.263 RESID 5 (L): H 8.459 8.459 7.824 0.635 RESID 6 (G): H 8.393 8.393 8.293 0.100 RESID 7 (G): H 8.631 8.631 8.011 0.620 RESID 8 (C): HA 4.518 4.518 4.267 0.251 RESID 8 (C): H 8.819 8.819 8.544 0.275 RESID 9 (W): HA 4.440 4.440 4.369 0.071 RESID 9 (W): H 8.130 8.130 8.448 -0.318 RESID 10 (L): HA 4.017 4.017 3.385 0.632 RESID 10 (L): H 7.752 7.752 8.006 -0.254 RESID 11 (A): HA 3.970 3.970 3.976 -0.006 RESID 11 (A): H 7.864 7.864 7.445 0.419 RESID 12 (I): HA 3.642 3.642 3.684 -0.042 RESID 12 (I): H 7.995 7.995 7.422 0.573 RESID 13 (V): HA 3.623 3.623 3.421 0.202 RESID 13 (V): H 8.256 8.256 6.809 1.447 RESID 14 (C): HA 4.080 4.080 3.906 0.174 RESID 14 (C): H 8.302 8.302 8.493 -0.191 RESID 15 (V): HA 3.767 3.767 1.789 1.978 RESID 15 (V): H 8.239 8.239 7.048 1.191 RESID 16 (L): HA 4.173 4.173 4.012 0.161 RESID 16 (L): H 8.379 8.379 7.070 1.309 RESID 17 (L): HA 4.157 4.157 4.157 -0.000 RESID 17 (L): H 8.568 8.568 7.797 0.771 RESID 18 (F): HA 4.361 4.361 4.743 -0.382 RESID 18 (F): H 8.632 8.632 7.746 0.886 RESID 19 (S): HA 4.298 4.298 4.174 0.124 RESID 19 (S): H 8.427 8.427 8.252 0.175 RESID 20 (Q): HA 4.407 4.407 4.092 0.315 RESID 20 (Q): H 7.974 7.974 7.655 0.319 RESID 21 (L): HA 4.297 4.297 4.088 0.209 RESID 21 (L): H 8.125 8.125 7.843 0.282 RESID 22 (S): HA 4.340 4.340 4.318 0.022 RESID 22 (S): H 8.130 8.130 8.217 -0.087 RESID 23 (S): HA 4.533 4.533 4.507 0.026 RESID 23 (S): H 7.952 7.952 7.749 0.203 RESID 24 (V): HA 4.079 4.079 4.049 0.030 RESID 24 (V): H 7.849 7.849 7.559 0.290 RESID 25 (K): HA 4.345 4.345 4.488 -0.143 RESID 25 (K): H 8.115 8.115 8.144 -0.029 RESID 26 (A): HA 4.407 4.407 4.507 -0.100 RESID 26 (A): H 8.052 8.052 7.632 0.420 RESID 27 (R): HA 4.438 4.438 4.157 0.281 RESID 27 (R): H 8.053 8.053 8.760 -0.707 RESID 28 (G): H 8.255 8.255 7.953 0.302 RESID 29 (I): HA 4.316 4.316 3.830 0.486 RESID 29 (I): H 7.863 7.863 7.841 0.022 N HA C CA CB H RESID 3 (K): ----- 0.341 ----- ----- ----- 0.054 RESID 4 (H): ----- 0.950 ----- ----- ----- 1.256 RESID 5 (L): ----- -0.263 ----- ----- ----- 0.635 RESID 6 (G): ----- ----- ----- ----- ----- 0.100 RESID 7 (G): ----- ----- ----- ----- ----- 0.620 RESID 8 (C): ----- 0.251 ----- ----- ----- 0.275 RESID 9 (W): ----- 0.071 ----- ----- ----- -0.318 RESID 10 (L): ----- 0.632 ----- ----- ----- -0.254 RESID 11 (A): ----- -0.006 ----- ----- ----- 0.419 RESID 12 (I): ----- -0.042 ----- ----- ----- 0.573 RESID 13 (V): ----- 0.202 ----- ----- ----- 1.447 RESID 14 (C): ----- 0.174 ----- ----- ----- -0.191 RESID 15 (V): ----- 1.978 ----- ----- ----- 1.191 RESID 16 (L): ----- 0.161 ----- ----- ----- 1.309 RESID 17 (L): ----- -0.000 ----- ----- ----- 0.771 RESID 18 (F): ----- -0.382 ----- ----- ----- 0.886 RESID 19 (S): ----- 0.124 ----- ----- ----- 0.175 RESID 20 (Q): ----- 0.315 ----- ----- ----- 0.319 RESID 21 (L): ----- 0.209 ----- ----- ----- 0.282 RESID 22 (S): ----- 0.022 ----- ----- ----- -0.087 RESID 23 (S): ----- 0.026 ----- ----- ----- 0.203 RESID 24 (V): ----- 0.030 ----- ----- ----- 0.290 RESID 25 (K): ----- -0.143 ----- ----- ----- -0.029 RESID 26 (A): ----- -0.100 ----- ----- ----- 0.420 RESID 27 (R): ----- 0.281 ----- ----- ----- -0.707 RESID 28 (G): ----- ----- ----- ----- ----- 0.302 RESID 29 (I): ----- 0.486 ----- ----- ----- 0.022 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 31 Average Difference: -0.223 +/- 0.431 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: 28 Average Difference: -0.369 +/- 0.516 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.369 0.133 RESID 2 (R): H 8.772 8.772 8.427 0.345 RESID 3 (K): HA 4.376 4.376 4.013 0.363 RESID 3 (K): H 8.381 8.381 8.254 0.127 RESID 4 (H): HA 4.861 4.861 3.558 1.303 RESID 4 (H): H 8.521 8.521 7.426 1.095 RESID 5 (L): HA 4.502 4.502 4.802 -0.300 RESID 5 (L): H 8.459 8.459 7.812 0.647 RESID 6 (G): H 8.393 8.393 8.329 0.064 RESID 7 (G): H 8.631 8.631 8.037 0.594 RESID 8 (C): HA 4.518 4.518 4.200 0.318 RESID 8 (C): H 8.819 8.819 8.569 0.251 RESID 9 (W): HA 4.440 4.440 4.396 0.044 RESID 9 (W): H 8.130 8.130 8.240 -0.110 RESID 10 (L): HA 4.017 4.017 3.517 0.500 RESID 10 (L): H 7.752 7.752 8.368 -0.616 RESID 11 (A): HA 3.970 3.970 3.962 0.008 RESID 11 (A): H 7.864 7.864 7.460 0.404 RESID 12 (I): HA 3.642 3.642 3.655 -0.013 RESID 12 (I): H 7.995 7.995 7.554 0.441 RESID 13 (V): HA 3.623 3.623 3.441 0.182 RESID 13 (V): H 8.256 8.256 6.864 1.392 RESID 14 (C): HA 4.080 4.080 4.016 0.064 RESID 14 (C): H 8.302 8.302 8.342 -0.040 RESID 15 (V): HA 3.767 3.767 2.783 0.984 RESID 15 (V): H 8.239 8.239 7.119 1.120 RESID 16 (L): HA 4.173 4.173 3.902 0.271 RESID 16 (L): H 8.379 8.379 7.277 1.102 RESID 17 (L): HA 4.157 4.157 4.126 0.031 RESID 17 (L): H 8.568 8.568 7.945 0.623 RESID 18 (F): HA 4.361 4.361 4.738 -0.377 RESID 18 (F): H 8.632 8.632 7.923 0.709 RESID 19 (S): HA 4.298 4.298 4.118 0.180 RESID 19 (S): H 8.427 8.427 7.588 0.839 RESID 20 (Q): HA 4.407 4.407 4.067 0.340 RESID 20 (Q): H 7.974 7.974 7.763 0.211 RESID 21 (L): HA 4.297 4.297 4.045 0.252 RESID 21 (L): H 8.125 8.125 7.471 0.654 RESID 22 (S): HA 4.340 4.340 4.394 -0.054 RESID 22 (S): H 8.130 8.130 8.163 -0.033 RESID 23 (S): HA 4.533 4.533 4.498 0.035 RESID 23 (S): H 7.952 7.952 7.781 0.171 RESID 24 (V): HA 4.079 4.079 3.942 0.137 RESID 24 (V): H 7.849 7.849 7.621 0.228 RESID 25 (K): HA 4.345 4.345 4.306 0.039 RESID 25 (K): H 8.115 8.115 8.398 -0.283 RESID 26 (A): HA 4.407 4.407 4.566 -0.159 RESID 26 (A): H 8.052 8.052 7.766 0.286 RESID 27 (R): HA 4.438 4.438 3.988 0.450 RESID 27 (R): H 8.053 8.053 8.684 -0.631 RESID 28 (G): H 8.255 8.255 7.875 0.380 RESID 29 (I): HA 4.316 4.316 3.761 0.555 RESID 29 (I): H 7.863 7.863 8.228 -0.365 N HA C CA CB H RESID 3 (K): ----- 0.363 ----- ----- ----- 0.127 RESID 4 (H): ----- 1.303 ----- ----- ----- 1.095 RESID 5 (L): ----- -0.300 ----- ----- ----- 0.647 RESID 6 (G): ----- ----- ----- ----- ----- 0.064 RESID 7 (G): ----- ----- ----- ----- ----- 0.594 RESID 8 (C): ----- 0.318 ----- ----- ----- 0.251 RESID 9 (W): ----- 0.044 ----- ----- ----- -0.110 RESID 10 (L): ----- 0.500 ----- ----- ----- -0.616 RESID 11 (A): ----- 0.008 ----- ----- ----- 0.404 RESID 12 (I): ----- -0.013 ----- ----- ----- 0.441 RESID 13 (V): ----- 0.182 ----- ----- ----- 1.392 RESID 14 (C): ----- 0.064 ----- ----- ----- -0.040 RESID 15 (V): ----- 0.984 ----- ----- ----- 1.120 RESID 16 (L): ----- 0.271 ----- ----- ----- 1.102 RESID 17 (L): ----- 0.031 ----- ----- ----- 0.623 RESID 18 (F): ----- -0.377 ----- ----- ----- 0.709 RESID 19 (S): ----- 0.180 ----- ----- ----- 0.839 RESID 20 (Q): ----- 0.340 ----- ----- ----- 0.211 RESID 21 (L): ----- 0.252 ----- ----- ----- 0.654 RESID 22 (S): ----- -0.054 ----- ----- ----- -0.033 RESID 23 (S): ----- 0.035 ----- ----- ----- 0.171 RESID 24 (V): ----- 0.137 ----- ----- ----- 0.228 RESID 25 (K): ----- 0.039 ----- ----- ----- -0.283 RESID 26 (A): ----- -0.159 ----- ----- ----- 0.286 RESID 27 (R): ----- 0.450 ----- ----- ----- -0.631 RESID 28 (G): ----- ----- ----- ----- ----- 0.380 RESID 29 (I): ----- 0.555 ----- ----- ----- -0.365 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 31 Average Difference: -0.213 +/- 0.341 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: 0.607 ppm Count: 28 Average Difference: -0.343 +/- 0.510 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.502 4.502 4.256 0.246 RESID 2 (R): H 8.772 8.772 8.362 0.410 RESID 3 (K): HA 4.376 4.376 4.008 0.368 RESID 3 (K): H 8.381 8.381 8.385 -0.004 RESID 4 (H): HA 4.861 4.861 3.108 1.753 RESID 4 (H): H 8.521 8.521 7.804 0.717 RESID 5 (L): HA 4.502 4.502 4.444 0.058 RESID 5 (L): H 8.459 8.459 7.458 1.001 RESID 6 (G): H 8.393 8.393 8.319 0.074 RESID 7 (G): H 8.631 8.631 7.618 1.013 RESID 8 (C): HA 4.518 4.518 4.273 0.245 RESID 8 (C): H 8.819 8.819 8.490 0.329 RESID 9 (W): HA 4.440 4.440 4.352 0.088 RESID 9 (W): H 8.130 8.130 8.357 -0.227 RESID 10 (L): HA 4.017 4.017 3.400 0.617 RESID 10 (L): H 7.752 7.752 7.966 -0.214 RESID 11 (A): HA 3.970 3.970 3.954 0.016 RESID 11 (A): H 7.864 7.864 7.543 0.321 RESID 12 (I): HA 3.642 3.642 3.543 0.099 RESID 12 (I): H 7.995 7.995 7.289 0.706 RESID 13 (V): HA 3.623 3.623 3.410 0.213 RESID 13 (V): H 8.256 8.256 6.841 1.415 RESID 14 (C): HA 4.080 4.080 3.954 0.126 RESID 14 (C): H 8.302 8.302 8.358 -0.056 RESID 15 (V): HA 3.767 3.767 1.902 1.865 RESID 15 (V): H 8.239 8.239 7.643 0.596 RESID 16 (L): HA 4.173 4.173 3.977 0.196 RESID 16 (L): H 8.379 8.379 7.172 1.207 RESID 17 (L): HA 4.157 4.157 4.080 0.077 RESID 17 (L): H 8.568 8.568 7.612 0.956 RESID 18 (F): HA 4.361 4.361 4.617 -0.256 RESID 18 (F): H 8.632 8.632 8.112 0.520 RESID 19 (S): HA 4.298 4.298 4.187 0.111 RESID 19 (S): H 8.427 8.427 8.041 0.386 RESID 20 (Q): HA 4.407 4.407 4.136 0.271 RESID 20 (Q): H 7.974 7.974 7.471 0.503 RESID 21 (L): HA 4.297 4.297 4.157 0.140 RESID 21 (L): H 8.125 8.125 7.426 0.699 RESID 22 (S): HA 4.340 4.340 4.271 0.069 RESID 22 (S): H 8.130 8.130 8.317 -0.187 RESID 23 (S): HA 4.533 4.533 4.571 -0.038 RESID 23 (S): H 7.952 7.952 7.981 -0.029 RESID 24 (V): HA 4.079 4.079 4.112 -0.033 RESID 24 (V): H 7.849 7.849 7.385 0.464 RESID 25 (K): HA 4.345 4.345 4.474 -0.129 RESID 25 (K): H 8.115 8.115 8.015 0.100 RESID 26 (A): HA 4.407 4.407 4.550 -0.143 RESID 26 (A): H 8.052 8.052 7.659 0.393 RESID 27 (R): HA 4.438 4.438 4.055 0.383 RESID 27 (R): H 8.053 8.053 8.728 -0.675 RESID 28 (G): H 8.255 8.255 7.737 0.518 RESID 29 (I): HA 4.316 4.316 3.801 0.515 RESID 29 (I): H 7.863 7.863 8.053 -0.190 N HA C CA CB H RESID 3 (K): ----- 0.368 ----- ----- ----- -0.004 RESID 4 (H): ----- 1.753 ----- ----- ----- 0.717 RESID 5 (L): ----- 0.058 ----- ----- ----- 1.001 RESID 6 (G): ----- ----- ----- ----- ----- 0.074 RESID 7 (G): ----- ----- ----- ----- ----- 1.013 RESID 8 (C): ----- 0.245 ----- ----- ----- 0.329 RESID 9 (W): ----- 0.088 ----- ----- ----- -0.227 RESID 10 (L): ----- 0.617 ----- ----- ----- -0.214 RESID 11 (A): ----- 0.016 ----- ----- ----- 0.321 RESID 12 (I): ----- 0.099 ----- ----- ----- 0.706 RESID 13 (V): ----- 0.213 ----- ----- ----- 1.415 RESID 14 (C): ----- 0.126 ----- ----- ----- -0.056 RESID 15 (V): ----- 1.865 ----- ----- ----- 0.596 RESID 16 (L): ----- 0.196 ----- ----- ----- 1.207 RESID 17 (L): ----- 0.077 ----- ----- ----- 0.956 RESID 18 (F): ----- -0.256 ----- ----- ----- 0.520 RESID 19 (S): ----- 0.111 ----- ----- ----- 0.386 RESID 20 (Q): ----- 0.271 ----- ----- ----- 0.503 RESID 21 (L): ----- 0.140 ----- ----- ----- 0.699 RESID 22 (S): ----- 0.069 ----- ----- ----- -0.187 RESID 23 (S): ----- -0.038 ----- ----- ----- -0.029 RESID 24 (V): ----- -0.033 ----- ----- ----- 0.464 RESID 25 (K): ----- -0.129 ----- ----- ----- 0.100 RESID 26 (A): ----- -0.143 ----- ----- ----- 0.393 RESID 27 (R): ----- 0.383 ----- ----- ----- -0.675 RESID 28 (G): ----- ----- ----- ----- ----- 0.518 RESID 29 (I): ----- 0.515 ----- ----- ----- -0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 31 Average Difference: -0.259 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 28 Average Difference: -0.384 +/- 0.489 ppm