For BMRB entry 17731: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 3.947 0.408 RESID 3 (L): HA 4.406 4.406 4.639 -0.233 RESID 3 (L): H 8.341 8.341 8.065 0.276 RESID 4 (C): HA 5.096 5.096 4.371 0.725 RESID 4 (C): H 7.946 7.946 7.636 0.310 RESID 5 (Y): HA 4.836 4.836 4.968 -0.132 RESID 5 (Y): H 8.663 8.663 8.157 0.506 RESID 6 (C): HA 5.781 5.781 5.665 0.116 RESID 6 (C): H 8.942 8.942 9.169 -0.227 RESID 7 (R): HA 4.738 4.738 4.729 0.009 RESID 7 (R): H 9.828 9.828 9.311 0.517 RESID 8 (K): HA 3.882 3.882 3.488 0.394 RESID 8 (K): H 8.639 8.639 8.662 -0.023 RESID 9 (G): H 8.781 8.781 8.714 0.067 RESID 10 (H): HA 4.545 4.545 4.716 -0.171 RESID 10 (H): H 8.076 8.076 7.871 0.205 RESID 11 (C): HA 4.842 4.842 4.449 0.393 RESID 11 (C): H 8.854 8.854 8.481 0.373 RESID 12 (K): HA 4.340 4.340 4.317 0.023 RESID 12 (K): H 7.967 7.967 8.410 -0.443 RESID 13 (R): HA 4.048 4.048 3.973 0.075 RESID 13 (R): H 8.470 8.470 8.905 -0.435 RESID 15 (G): H 8.385 8.385 8.351 0.034 RESID 16 (R): HA 4.701 4.701 4.603 0.098 RESID 16 (R): H 8.855 8.855 8.164 0.691 RESID 17 (V): HA 4.065 4.065 3.839 0.226 RESID 17 (V): H 8.749 8.749 7.972 0.777 RESID 18 (R): HA 4.700 4.700 4.412 0.288 RESID 18 (R): H 9.500 9.500 9.081 0.419 RESID 19 (G): H 7.821 7.821 7.820 0.001 RESID 20 (T): HA 5.065 5.065 4.475 0.590 RESID 20 (T): H 8.608 8.608 8.267 0.341 RESID 21 (C): HA 4.874 4.874 4.517 0.357 RESID 21 (C): H 8.159 8.159 8.710 -0.551 RESID 22 (G): H 8.319 8.319 7.647 0.672 RESID 23 (I): HA 4.028 4.028 4.448 -0.420 RESID 23 (I): H 8.145 8.145 8.286 -0.141 RESID 24 (R): HA 3.991 3.991 3.974 0.017 RESID 24 (R): H 8.457 8.457 9.024 -0.568 RESID 25 (F): HA 4.904 4.904 5.121 -0.217 RESID 25 (F): H 7.854 7.854 7.652 0.202 RESID 26 (L): HA 4.635 4.635 4.761 -0.126 RESID 26 (L): H 8.983 8.983 9.454 -0.471 RESID 27 (Y): HA 4.959 4.959 5.256 -0.297 RESID 27 (Y): H 8.222 8.222 9.230 -1.008 RESID 28 (C): HA 4.979 4.979 4.899 0.080 RESID 28 (C): H 8.768 8.768 8.534 0.234 RESID 29 (C): HA 5.059 5.059 4.560 0.499 RESID 29 (C): H 8.878 8.878 8.662 0.216 RESID 30 (P): HA 4.716 4.716 4.426 0.290 RESID 31 (R): HA 4.103 4.103 4.347 -0.244 RESID 31 (R): H 8.429 8.429 8.253 0.176 N HA C CA CB H RESID 3 (L): ----- -0.233 ----- ----- ----- 0.276 RESID 4 (C): ----- 0.725 ----- ----- ----- 0.310 RESID 5 (Y): ----- -0.132 ----- ----- ----- 0.506 RESID 6 (C): ----- 0.116 ----- ----- ----- -0.227 RESID 7 (R): ----- 0.009 ----- ----- ----- 0.517 RESID 8 (K): ----- 0.394 ----- ----- ----- -0.023 RESID 9 (G): ----- ----- ----- ----- ----- 0.067 RESID 10 (H): ----- -0.171 ----- ----- ----- 0.205 RESID 11 (C): ----- 0.393 ----- ----- ----- 0.373 RESID 12 (K): ----- 0.023 ----- ----- ----- -0.443 RESID 13 (R): ----- 0.075 ----- ----- ----- -0.435 RESID 15 (G): ----- ----- ----- ----- ----- 0.034 RESID 16 (R): ----- 0.098 ----- ----- ----- 0.691 RESID 17 (V): ----- 0.226 ----- ----- ----- 0.777 RESID 18 (R): ----- 0.288 ----- ----- ----- 0.419 RESID 19 (G): ----- ----- ----- ----- ----- 0.001 RESID 20 (T): ----- 0.590 ----- ----- ----- 0.341 RESID 21 (C): ----- 0.357 ----- ----- ----- -0.551 RESID 22 (G): ----- ----- ----- ----- ----- 0.672 RESID 23 (I): ----- -0.420 ----- ----- ----- -0.141 RESID 24 (R): ----- 0.017 ----- ----- ----- -0.568 RESID 25 (F): ----- -0.217 ----- ----- ----- 0.202 RESID 26 (L): ----- -0.126 ----- ----- ----- -0.471 RESID 27 (Y): ----- -0.297 ----- ----- ----- -1.008 RESID 28 (C): ----- 0.080 ----- ----- ----- 0.234 RESID 29 (C): ----- 0.499 ----- ----- ----- 0.216 RESID 30 (P): ----- 0.290 ----- ----- ----- ----- RESID 31 (R): ----- -0.244 ----- ----- ----- 0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 35 Average Difference: -0.103 +/- 0.326 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: 0.439 ppm Count: 27 Average Difference: -0.080 +/- 0.440 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 3.909 0.446 RESID 3 (L): HA 4.406 4.406 4.287 0.119 RESID 3 (L): H 8.341 8.341 7.864 0.477 RESID 4 (C): HA 5.096 5.096 4.052 1.044 RESID 4 (C): H 7.946 7.946 8.216 -0.270 RESID 5 (Y): HA 4.836 4.836 4.981 -0.145 RESID 5 (Y): H 8.663 8.663 8.486 0.177 RESID 6 (C): HA 5.781 5.781 5.278 0.503 RESID 6 (C): H 8.942 8.942 9.162 -0.220 RESID 7 (R): HA 4.738 4.738 4.812 -0.074 RESID 7 (R): H 9.828 9.828 9.493 0.335 RESID 8 (K): HA 3.882 3.882 3.085 0.797 RESID 8 (K): H 8.639 8.639 8.794 -0.155 RESID 9 (G): H 8.781 8.781 8.532 0.249 RESID 10 (H): HA 4.545 4.545 4.672 -0.127 RESID 10 (H): H 8.076 8.076 8.134 -0.058 RESID 11 (C): HA 4.842 4.842 4.353 0.489 RESID 11 (C): H 8.854 8.854 8.774 0.080 RESID 12 (K): HA 4.340 4.340 4.358 -0.018 RESID 12 (K): H 7.967 7.967 8.602 -0.635 RESID 13 (R): HA 4.048 4.048 3.994 0.054 RESID 13 (R): H 8.470 8.470 8.911 -0.441 RESID 15 (G): H 8.385 8.385 7.615 0.770 RESID 16 (R): HA 4.701 4.701 4.732 -0.031 RESID 16 (R): H 8.855 8.855 8.740 0.115 RESID 17 (V): HA 4.065 4.065 3.938 0.127 RESID 17 (V): H 8.749 8.749 8.775 -0.026 RESID 18 (R): HA 4.700 4.700 4.418 0.282 RESID 18 (R): H 9.500 9.500 9.229 0.271 RESID 19 (G): H 7.821 7.821 7.850 -0.029 RESID 20 (T): HA 5.065 5.065 4.709 0.356 RESID 20 (T): H 8.608 8.608 8.206 0.402 RESID 21 (C): HA 4.874 4.874 4.656 0.218 RESID 21 (C): H 8.159 8.159 8.767 -0.608 RESID 22 (G): H 8.319 8.319 7.351 0.968 RESID 23 (I): HA 4.028 4.028 4.229 -0.201 RESID 23 (I): H 8.145 8.145 8.305 -0.160 RESID 24 (R): HA 3.991 3.991 3.975 0.016 RESID 24 (R): H 8.457 8.457 9.110 -0.653 RESID 25 (F): HA 4.904 4.904 4.855 0.049 RESID 25 (F): H 7.854 7.854 7.707 0.147 RESID 26 (L): HA 4.635 4.635 4.955 -0.320 RESID 26 (L): H 8.983 8.983 9.327 -0.344 RESID 27 (Y): HA 4.959 4.959 5.099 -0.140 RESID 27 (Y): H 8.222 8.222 9.229 -1.007 RESID 28 (C): HA 4.979 4.979 5.002 -0.023 RESID 28 (C): H 8.768 8.768 8.702 0.066 RESID 29 (C): HA 5.059 5.059 4.722 0.337 RESID 29 (C): H 8.878 8.878 8.922 -0.044 RESID 30 (P): HA 4.716 4.716 4.902 -0.186 RESID 31 (R): HA 4.103 4.103 4.504 -0.401 RESID 31 (R): H 8.429 8.429 8.510 -0.081 N HA C CA CB H RESID 3 (L): ----- 0.119 ----- ----- ----- 0.477 RESID 4 (C): ----- 1.044 ----- ----- ----- -0.270 RESID 5 (Y): ----- -0.145 ----- ----- ----- 0.177 RESID 6 (C): ----- 0.503 ----- ----- ----- -0.220 RESID 7 (R): ----- -0.074 ----- ----- ----- 0.335 RESID 8 (K): ----- 0.797 ----- ----- ----- -0.155 RESID 9 (G): ----- ----- ----- ----- ----- 0.249 RESID 10 (H): ----- -0.127 ----- ----- ----- -0.058 RESID 11 (C): ----- 0.489 ----- ----- ----- 0.080 RESID 12 (K): ----- -0.018 ----- ----- ----- -0.635 RESID 13 (R): ----- 0.054 ----- ----- ----- -0.441 RESID 15 (G): ----- ----- ----- ----- ----- 0.770 RESID 16 (R): ----- -0.031 ----- ----- ----- 0.115 RESID 17 (V): ----- 0.127 ----- ----- ----- -0.026 RESID 18 (R): ----- 0.282 ----- ----- ----- 0.271 RESID 19 (G): ----- ----- ----- ----- ----- -0.029 RESID 20 (T): ----- 0.356 ----- ----- ----- 0.402 RESID 21 (C): ----- 0.218 ----- ----- ----- -0.608 RESID 22 (G): ----- ----- ----- ----- ----- 0.968 RESID 23 (I): ----- -0.201 ----- ----- ----- -0.160 RESID 24 (R): ----- 0.016 ----- ----- ----- -0.653 RESID 25 (F): ----- 0.049 ----- ----- ----- 0.147 RESID 26 (L): ----- -0.320 ----- ----- ----- -0.344 RESID 27 (Y): ----- -0.140 ----- ----- ----- -1.007 RESID 28 (C): ----- -0.023 ----- ----- ----- 0.066 RESID 29 (C): ----- 0.337 ----- ----- ----- -0.044 RESID 30 (P): ----- -0.186 ----- ----- ----- ----- RESID 31 (R): ----- -0.401 ----- ----- ----- -0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 35 Average Difference: -0.096 +/- 0.367 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: 0.428 ppm Count: 27 Average Difference: 0.025 +/- 0.436 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.457 -0.102 RESID 3 (L): HA 4.406 4.406 4.775 -0.369 RESID 3 (L): H 8.341 8.341 7.638 0.703 RESID 4 (C): HA 5.096 5.096 4.322 0.774 RESID 4 (C): H 7.946 7.946 7.891 0.055 RESID 5 (Y): HA 4.836 4.836 5.043 -0.207 RESID 5 (Y): H 8.663 8.663 8.678 -0.015 RESID 6 (C): HA 5.781 5.781 5.511 0.270 RESID 6 (C): H 8.942 8.942 9.159 -0.217 RESID 7 (R): HA 4.738 4.738 4.700 0.038 RESID 7 (R): H 9.828 9.828 9.362 0.466 RESID 8 (K): HA 3.882 3.882 2.989 0.893 RESID 8 (K): H 8.639 8.639 8.632 0.007 RESID 9 (G): H 8.781 8.781 8.751 0.030 RESID 10 (H): HA 4.545 4.545 4.773 -0.228 RESID 10 (H): H 8.076 8.076 7.979 0.097 RESID 11 (C): HA 4.842 4.842 4.452 0.390 RESID 11 (C): H 8.854 8.854 8.962 -0.108 RESID 12 (K): HA 4.340 4.340 4.066 0.274 RESID 12 (K): H 7.967 7.967 8.235 -0.268 RESID 13 (R): HA 4.048 4.048 4.011 0.037 RESID 13 (R): H 8.470 8.470 9.046 -0.576 RESID 15 (G): H 8.385 8.385 8.079 0.306 RESID 16 (R): HA 4.701 4.701 4.524 0.177 RESID 16 (R): H 8.855 8.855 8.021 0.834 RESID 17 (V): HA 4.065 4.065 3.769 0.296 RESID 17 (V): H 8.749 8.749 8.760 -0.011 RESID 18 (R): HA 4.700 4.700 4.242 0.458 RESID 18 (R): H 9.500 9.500 9.070 0.430 RESID 19 (G): H 7.821 7.821 7.849 -0.028 RESID 20 (T): HA 5.065 5.065 4.524 0.541 RESID 20 (T): H 8.608 8.608 8.177 0.431 RESID 21 (C): HA 4.874 4.874 4.707 0.167 RESID 21 (C): H 8.159 8.159 8.800 -0.641 RESID 22 (G): H 8.319 8.319 7.751 0.568 RESID 23 (I): HA 4.028 4.028 4.229 -0.201 RESID 23 (I): H 8.145 8.145 8.398 -0.253 RESID 24 (R): HA 3.991 3.991 4.069 -0.078 RESID 24 (R): H 8.457 8.457 8.853 -0.396 RESID 25 (F): HA 4.904 4.904 5.220 -0.316 RESID 25 (F): H 7.854 7.854 7.740 0.114 RESID 26 (L): HA 4.635 4.635 4.852 -0.217 RESID 26 (L): H 8.983 8.983 9.453 -0.470 RESID 27 (Y): HA 4.959 4.959 5.267 -0.308 RESID 27 (Y): H 8.222 8.222 9.103 -0.881 RESID 28 (C): HA 4.979 4.979 5.043 -0.064 RESID 28 (C): H 8.768 8.768 8.750 0.018 RESID 29 (C): HA 5.059 5.059 4.511 0.548 RESID 29 (C): H 8.878 8.878 8.955 -0.077 RESID 30 (P): HA 4.716 4.716 4.481 0.235 RESID 31 (R): HA 4.103 4.103 3.994 0.109 RESID 31 (R): H 8.429 8.429 8.457 -0.028 N HA C CA CB H RESID 3 (L): ----- -0.369 ----- ----- ----- 0.703 RESID 4 (C): ----- 0.774 ----- ----- ----- 0.055 RESID 5 (Y): ----- -0.207 ----- ----- ----- -0.015 RESID 6 (C): ----- 0.270 ----- ----- ----- -0.217 RESID 7 (R): ----- 0.038 ----- ----- ----- 0.466 RESID 8 (K): ----- 0.893 ----- ----- ----- 0.007 RESID 9 (G): ----- ----- ----- ----- ----- 0.030 RESID 10 (H): ----- -0.228 ----- ----- ----- 0.097 RESID 11 (C): ----- 0.390 ----- ----- ----- -0.108 RESID 12 (K): ----- 0.274 ----- ----- ----- -0.268 RESID 13 (R): ----- 0.037 ----- ----- ----- -0.576 RESID 15 (G): ----- ----- ----- ----- ----- 0.306 RESID 16 (R): ----- 0.177 ----- ----- ----- 0.834 RESID 17 (V): ----- 0.296 ----- ----- ----- -0.011 RESID 18 (R): ----- 0.458 ----- ----- ----- 0.430 RESID 19 (G): ----- ----- ----- ----- ----- -0.028 RESID 20 (T): ----- 0.541 ----- ----- ----- 0.431 RESID 21 (C): ----- 0.167 ----- ----- ----- -0.641 RESID 22 (G): ----- ----- ----- ----- ----- 0.568 RESID 23 (I): ----- -0.201 ----- ----- ----- -0.253 RESID 24 (R): ----- -0.078 ----- ----- ----- -0.396 RESID 25 (F): ----- -0.316 ----- ----- ----- 0.114 RESID 26 (L): ----- -0.217 ----- ----- ----- -0.470 RESID 27 (Y): ----- -0.308 ----- ----- ----- -0.881 RESID 28 (C): ----- -0.064 ----- ----- ----- 0.018 RESID 29 (C): ----- 0.548 ----- ----- ----- -0.077 RESID 30 (P): ----- 0.235 ----- ----- ----- ----- RESID 31 (R): ----- 0.109 ----- ----- ----- -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: 0.365 ppm Count: 35 Average Difference: -0.133 +/- 0.345 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: 0.400 ppm Count: 27 Average Difference: -0.003 +/- 0.408 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.344 0.011 RESID 3 (L): HA 4.406 4.406 4.310 0.096 RESID 3 (L): H 8.341 8.341 8.085 0.256 RESID 4 (C): HA 5.096 5.096 4.125 0.971 RESID 4 (C): H 7.946 7.946 7.847 0.099 RESID 5 (Y): HA 4.836 4.836 4.938 -0.102 RESID 5 (Y): H 8.663 8.663 8.466 0.197 RESID 6 (C): HA 5.781 5.781 5.485 0.296 RESID 6 (C): H 8.942 8.942 9.128 -0.186 RESID 7 (R): HA 4.738 4.738 4.775 -0.037 RESID 7 (R): H 9.828 9.828 9.443 0.385 RESID 8 (K): HA 3.882 3.882 3.783 0.099 RESID 8 (K): H 8.639 8.639 8.682 -0.043 RESID 9 (G): H 8.781 8.781 7.794 0.987 RESID 10 (H): HA 4.545 4.545 4.678 -0.133 RESID 10 (H): H 8.076 8.076 8.736 -0.660 RESID 11 (C): HA 4.842 4.842 4.336 0.506 RESID 11 (C): H 8.854 8.854 8.259 0.595 RESID 12 (K): HA 4.340 4.340 4.419 -0.079 RESID 12 (K): H 7.967 7.967 8.471 -0.504 RESID 13 (R): HA 4.048 4.048 3.792 0.256 RESID 13 (R): H 8.470 8.470 8.332 0.138 RESID 15 (G): H 8.385 8.385 7.893 0.492 RESID 16 (R): HA 4.701 4.701 4.666 0.035 RESID 16 (R): H 8.855 8.855 8.569 0.286 RESID 17 (V): HA 4.065 4.065 3.943 0.122 RESID 17 (V): H 8.749 8.749 8.696 0.053 RESID 18 (R): HA 4.700 4.700 4.368 0.332 RESID 18 (R): H 9.500 9.500 9.162 0.338 RESID 19 (G): H 7.821 7.821 7.913 -0.092 RESID 20 (T): HA 5.065 5.065 4.697 0.368 RESID 20 (T): H 8.608 8.608 8.248 0.360 RESID 21 (C): HA 4.874 4.874 4.577 0.297 RESID 21 (C): H 8.159 8.159 8.716 -0.557 RESID 22 (G): H 8.319 8.319 7.610 0.709 RESID 23 (I): HA 4.028 4.028 4.337 -0.309 RESID 23 (I): H 8.145 8.145 8.263 -0.118 RESID 24 (R): HA 3.991 3.991 4.010 -0.019 RESID 24 (R): H 8.457 8.457 8.944 -0.487 RESID 25 (F): HA 4.904 4.904 4.765 0.139 RESID 25 (F): H 7.854 7.854 7.721 0.133 RESID 26 (L): HA 4.635 4.635 4.790 -0.155 RESID 26 (L): H 8.983 8.983 9.250 -0.267 RESID 27 (Y): HA 4.959 4.959 5.188 -0.229 RESID 27 (Y): H 8.222 8.222 8.990 -0.768 RESID 28 (C): HA 4.979 4.979 5.019 -0.040 RESID 28 (C): H 8.768 8.768 8.705 0.063 RESID 29 (C): HA 5.059 5.059 4.517 0.542 RESID 29 (C): H 8.878 8.878 8.954 -0.076 RESID 30 (P): HA 4.716 4.716 4.452 0.264 RESID 31 (R): HA 4.103 4.103 4.414 -0.311 RESID 31 (R): H 8.429 8.429 7.748 0.681 N HA C CA CB H RESID 3 (L): ----- 0.096 ----- ----- ----- 0.256 RESID 4 (C): ----- 0.971 ----- ----- ----- 0.099 RESID 5 (Y): ----- -0.102 ----- ----- ----- 0.197 RESID 6 (C): ----- 0.296 ----- ----- ----- -0.186 RESID 7 (R): ----- -0.037 ----- ----- ----- 0.385 RESID 8 (K): ----- 0.099 ----- ----- ----- -0.043 RESID 9 (G): ----- ----- ----- ----- ----- 0.987 RESID 10 (H): ----- -0.133 ----- ----- ----- -0.660 RESID 11 (C): ----- 0.506 ----- ----- ----- 0.595 RESID 12 (K): ----- -0.079 ----- ----- ----- -0.504 RESID 13 (R): ----- 0.256 ----- ----- ----- 0.138 RESID 15 (G): ----- ----- ----- ----- ----- 0.492 RESID 16 (R): ----- 0.035 ----- ----- ----- 0.286 RESID 17 (V): ----- 0.122 ----- ----- ----- 0.053 RESID 18 (R): ----- 0.332 ----- ----- ----- 0.338 RESID 19 (G): ----- ----- ----- ----- ----- -0.092 RESID 20 (T): ----- 0.368 ----- ----- ----- 0.360 RESID 21 (C): ----- 0.297 ----- ----- ----- -0.557 RESID 22 (G): ----- ----- ----- ----- ----- 0.709 RESID 23 (I): ----- -0.309 ----- ----- ----- -0.118 RESID 24 (R): ----- -0.019 ----- ----- ----- -0.487 RESID 25 (F): ----- 0.139 ----- ----- ----- 0.133 RESID 26 (L): ----- -0.155 ----- ----- ----- -0.267 RESID 27 (Y): ----- -0.229 ----- ----- ----- -0.768 RESID 28 (C): ----- -0.040 ----- ----- ----- 0.063 RESID 29 (C): ----- 0.542 ----- ----- ----- -0.076 RESID 30 (P): ----- 0.264 ----- ----- ----- ----- RESID 31 (R): ----- -0.311 ----- ----- ----- 0.681 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 35 Average Difference: -0.081 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 27 Average Difference: -0.075 +/- 0.438 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.611 -0.256 RESID 3 (L): HA 4.406 4.406 4.446 -0.040 RESID 3 (L): H 8.341 8.341 8.048 0.293 RESID 4 (C): HA 5.096 5.096 4.091 1.005 RESID 4 (C): H 7.946 7.946 8.701 -0.755 RESID 5 (Y): HA 4.836 4.836 4.952 -0.116 RESID 5 (Y): H 8.663 8.663 8.468 0.195 RESID 6 (C): HA 5.781 5.781 5.194 0.587 RESID 6 (C): H 8.942 8.942 9.149 -0.207 RESID 7 (R): HA 4.738 4.738 4.796 -0.058 RESID 7 (R): H 9.828 9.828 9.412 0.416 RESID 8 (K): HA 3.882 3.882 3.671 0.211 RESID 8 (K): H 8.639 8.639 8.717 -0.078 RESID 9 (G): H 8.781 8.781 7.580 1.201 RESID 10 (H): HA 4.545 4.545 4.666 -0.121 RESID 10 (H): H 8.076 8.076 8.792 -0.716 RESID 11 (C): HA 4.842 4.842 4.209 0.633 RESID 11 (C): H 8.854 8.854 8.876 -0.022 RESID 12 (K): HA 4.340 4.340 4.158 0.182 RESID 12 (K): H 7.967 7.967 8.764 -0.797 RESID 13 (R): HA 4.048 4.048 3.518 0.530 RESID 13 (R): H 8.470 8.470 8.271 0.199 RESID 15 (G): H 8.385 8.385 8.098 0.287 RESID 16 (R): HA 4.701 4.701 4.543 0.158 RESID 16 (R): H 8.855 8.855 8.046 0.809 RESID 17 (V): HA 4.065 4.065 3.986 0.079 RESID 17 (V): H 8.749 8.749 7.765 0.984 RESID 18 (R): HA 4.700 4.700 4.621 0.079 RESID 18 (R): H 9.500 9.500 9.105 0.395 RESID 19 (G): H 7.821 7.821 7.710 0.111 RESID 20 (T): HA 5.065 5.065 4.592 0.473 RESID 20 (T): H 8.608 8.608 8.206 0.402 RESID 21 (C): HA 4.874 4.874 4.658 0.216 RESID 21 (C): H 8.159 8.159 8.820 -0.661 RESID 22 (G): H 8.319 8.319 7.778 0.541 RESID 23 (I): HA 4.028 4.028 4.205 -0.177 RESID 23 (I): H 8.145 8.145 8.349 -0.204 RESID 24 (R): HA 3.991 3.991 4.061 -0.070 RESID 24 (R): H 8.457 8.457 8.818 -0.361 RESID 25 (F): HA 4.904 4.904 4.865 0.039 RESID 25 (F): H 7.854 7.854 7.714 0.140 RESID 26 (L): HA 4.635 4.635 4.750 -0.115 RESID 26 (L): H 8.983 8.983 9.429 -0.446 RESID 27 (Y): HA 4.959 4.959 4.862 0.097 RESID 27 (Y): H 8.222 8.222 9.208 -0.986 RESID 28 (C): HA 4.979 4.979 4.886 0.093 RESID 28 (C): H 8.768 8.768 8.591 0.177 RESID 29 (C): HA 5.059 5.059 4.375 0.684 RESID 29 (C): H 8.878 8.878 8.413 0.465 RESID 30 (P): HA 4.716 4.716 4.338 0.378 RESID 31 (R): HA 4.103 4.103 4.313 -0.210 RESID 31 (R): H 8.429 8.429 8.348 0.081 N HA C CA CB H RESID 3 (L): ----- -0.040 ----- ----- ----- 0.293 RESID 4 (C): ----- 1.005 ----- ----- ----- -0.755 RESID 5 (Y): ----- -0.116 ----- ----- ----- 0.195 RESID 6 (C): ----- 0.587 ----- ----- ----- -0.207 RESID 7 (R): ----- -0.058 ----- ----- ----- 0.416 RESID 8 (K): ----- 0.211 ----- ----- ----- -0.078 RESID 9 (G): ----- ----- ----- ----- ----- 1.201 RESID 10 (H): ----- -0.121 ----- ----- ----- -0.716 RESID 11 (C): ----- 0.633 ----- ----- ----- -0.022 RESID 12 (K): ----- 0.182 ----- ----- ----- -0.797 RESID 13 (R): ----- 0.530 ----- ----- ----- 0.199 RESID 15 (G): ----- ----- ----- ----- ----- 0.287 RESID 16 (R): ----- 0.158 ----- ----- ----- 0.809 RESID 17 (V): ----- 0.079 ----- ----- ----- 0.984 RESID 18 (R): ----- 0.079 ----- ----- ----- 0.395 RESID 19 (G): ----- ----- ----- ----- ----- 0.111 RESID 20 (T): ----- 0.473 ----- ----- ----- 0.402 RESID 21 (C): ----- 0.216 ----- ----- ----- -0.661 RESID 22 (G): ----- ----- ----- ----- ----- 0.541 RESID 23 (I): ----- -0.177 ----- ----- ----- -0.204 RESID 24 (R): ----- -0.070 ----- ----- ----- -0.361 RESID 25 (F): ----- 0.039 ----- ----- ----- 0.140 RESID 26 (L): ----- -0.115 ----- ----- ----- -0.446 RESID 27 (Y): ----- 0.097 ----- ----- ----- -0.986 RESID 28 (C): ----- 0.093 ----- ----- ----- 0.177 RESID 29 (C): ----- 0.684 ----- ----- ----- 0.465 RESID 30 (P): ----- 0.378 ----- ----- ----- ----- RESID 31 (R): ----- -0.210 ----- ----- ----- 0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 35 Average Difference: -0.122 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 27 Average Difference: -0.054 +/- 0.550 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.336 0.019 RESID 3 (L): HA 4.406 4.406 4.228 0.178 RESID 3 (L): H 8.341 8.341 7.723 0.618 RESID 4 (C): HA 5.096 5.096 4.056 1.040 RESID 4 (C): H 7.946 7.946 8.577 -0.631 RESID 5 (Y): HA 4.836 4.836 5.053 -0.217 RESID 5 (Y): H 8.663 8.663 8.746 -0.083 RESID 6 (C): HA 5.781 5.781 5.040 0.741 RESID 6 (C): H 8.942 8.942 9.139 -0.197 RESID 7 (R): HA 4.738 4.738 4.698 0.040 RESID 7 (R): H 9.828 9.828 9.283 0.545 RESID 8 (K): HA 3.882 3.882 3.203 0.679 RESID 8 (K): H 8.639 8.639 8.660 -0.021 RESID 9 (G): H 8.781 8.781 8.142 0.639 RESID 10 (H): HA 4.545 4.545 4.512 0.033 RESID 10 (H): H 8.076 8.076 8.162 -0.086 RESID 11 (C): HA 4.842 4.842 4.310 0.532 RESID 11 (C): H 8.854 8.854 8.705 0.149 RESID 12 (K): HA 4.340 4.340 4.507 -0.167 RESID 12 (K): H 7.967 7.967 8.532 -0.565 RESID 13 (R): HA 4.048 4.048 3.960 0.088 RESID 13 (R): H 8.470 8.470 9.268 -0.798 RESID 15 (G): H 8.385 8.385 8.284 0.101 RESID 16 (R): HA 4.701 4.701 4.529 0.172 RESID 16 (R): H 8.855 8.855 7.985 0.870 RESID 17 (V): HA 4.065 4.065 4.031 0.034 RESID 17 (V): H 8.749 8.749 8.566 0.183 RESID 18 (R): HA 4.700 4.700 4.425 0.275 RESID 18 (R): H 9.500 9.500 9.233 0.267 RESID 19 (G): H 7.821 7.821 7.981 -0.160 RESID 20 (T): HA 5.065 5.065 4.504 0.561 RESID 20 (T): H 8.608 8.608 8.130 0.478 RESID 21 (C): HA 4.874 4.874 4.780 0.094 RESID 21 (C): H 8.159 8.159 8.718 -0.559 RESID 22 (G): H 8.319 8.319 7.919 0.400 RESID 23 (I): HA 4.028 4.028 4.439 -0.411 RESID 23 (I): H 8.145 8.145 8.313 -0.168 RESID 24 (R): HA 3.991 3.991 4.067 -0.076 RESID 24 (R): H 8.457 8.457 9.035 -0.578 RESID 25 (F): HA 4.904 4.904 5.153 -0.249 RESID 25 (F): H 7.854 7.854 7.635 0.219 RESID 26 (L): HA 4.635 4.635 4.908 -0.273 RESID 26 (L): H 8.983 8.983 9.450 -0.467 RESID 27 (Y): HA 4.959 4.959 4.796 0.163 RESID 27 (Y): H 8.222 8.222 8.899 -0.677 RESID 28 (C): HA 4.979 4.979 4.796 0.183 RESID 28 (C): H 8.768 8.768 8.767 0.001 RESID 29 (C): HA 5.059 5.059 4.511 0.548 RESID 29 (C): H 8.878 8.878 8.406 0.472 RESID 30 (P): HA 4.716 4.716 4.406 0.310 RESID 31 (R): HA 4.103 4.103 4.354 -0.251 RESID 31 (R): H 8.429 8.429 7.976 0.453 N HA C CA CB H RESID 3 (L): ----- 0.178 ----- ----- ----- 0.618 RESID 4 (C): ----- 1.040 ----- ----- ----- -0.631 RESID 5 (Y): ----- -0.217 ----- ----- ----- -0.083 RESID 6 (C): ----- 0.741 ----- ----- ----- -0.197 RESID 7 (R): ----- 0.040 ----- ----- ----- 0.545 RESID 8 (K): ----- 0.679 ----- ----- ----- -0.021 RESID 9 (G): ----- ----- ----- ----- ----- 0.639 RESID 10 (H): ----- 0.033 ----- ----- ----- -0.086 RESID 11 (C): ----- 0.532 ----- ----- ----- 0.149 RESID 12 (K): ----- -0.167 ----- ----- ----- -0.565 RESID 13 (R): ----- 0.088 ----- ----- ----- -0.798 RESID 15 (G): ----- ----- ----- ----- ----- 0.101 RESID 16 (R): ----- 0.172 ----- ----- ----- 0.870 RESID 17 (V): ----- 0.034 ----- ----- ----- 0.183 RESID 18 (R): ----- 0.275 ----- ----- ----- 0.267 RESID 19 (G): ----- ----- ----- ----- ----- -0.160 RESID 20 (T): ----- 0.561 ----- ----- ----- 0.478 RESID 21 (C): ----- 0.094 ----- ----- ----- -0.559 RESID 22 (G): ----- ----- ----- ----- ----- 0.400 RESID 23 (I): ----- -0.411 ----- ----- ----- -0.168 RESID 24 (R): ----- -0.076 ----- ----- ----- -0.578 RESID 25 (F): ----- -0.249 ----- ----- ----- 0.219 RESID 26 (L): ----- -0.273 ----- ----- ----- -0.467 RESID 27 (Y): ----- 0.163 ----- ----- ----- -0.677 RESID 28 (C): ----- 0.183 ----- ----- ----- 0.001 RESID 29 (C): ----- 0.548 ----- ----- ----- 0.472 RESID 30 (P): ----- 0.310 ----- ----- ----- ----- RESID 31 (R): ----- -0.251 ----- ----- ----- 0.453 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: 35 Average Difference: -0.181 +/- 0.356 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: 0.457 ppm Count: 27 Average Difference: -0.015 +/- 0.465 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.546 -0.191 RESID 3 (L): HA 4.406 4.406 4.490 -0.084 RESID 3 (L): H 8.341 8.341 8.135 0.206 RESID 4 (C): HA 5.096 5.096 4.144 0.952 RESID 4 (C): H 7.946 7.946 7.629 0.317 RESID 5 (Y): HA 4.836 4.836 5.068 -0.232 RESID 5 (Y): H 8.663 8.663 8.691 -0.028 RESID 6 (C): HA 5.781 5.781 5.631 0.150 RESID 6 (C): H 8.942 8.942 9.046 -0.104 RESID 7 (R): HA 4.738 4.738 4.710 0.028 RESID 7 (R): H 9.828 9.828 9.126 0.702 RESID 8 (K): HA 3.882 3.882 3.748 0.134 RESID 8 (K): H 8.639 8.639 8.581 0.058 RESID 9 (G): H 8.781 8.781 8.118 0.663 RESID 10 (H): HA 4.545 4.545 4.578 -0.033 RESID 10 (H): H 8.076 8.076 7.936 0.140 RESID 11 (C): HA 4.842 4.842 4.436 0.406 RESID 11 (C): H 8.854 8.854 8.003 0.851 RESID 12 (K): HA 4.340 4.340 4.555 -0.215 RESID 12 (K): H 7.967 7.967 8.662 -0.695 RESID 13 (R): HA 4.048 4.048 3.992 0.056 RESID 13 (R): H 8.470 8.470 8.957 -0.487 RESID 15 (G): H 8.385 8.385 7.590 0.795 RESID 16 (R): HA 4.701 4.701 4.753 -0.052 RESID 16 (R): H 8.855 8.855 8.749 0.106 RESID 17 (V): HA 4.065 4.065 4.137 -0.072 RESID 17 (V): H 8.749 8.749 8.665 0.084 RESID 18 (R): HA 4.700 4.700 4.716 -0.016 RESID 18 (R): H 9.500 9.500 9.028 0.472 RESID 19 (G): H 7.821 7.821 7.945 -0.124 RESID 20 (T): HA 5.065 5.065 4.981 0.084 RESID 20 (T): H 8.608 8.608 8.178 0.430 RESID 21 (C): HA 4.874 4.874 4.563 0.311 RESID 21 (C): H 8.159 8.159 8.675 -0.516 RESID 22 (G): H 8.319 8.319 7.318 1.001 RESID 23 (I): HA 4.028 4.028 4.255 -0.227 RESID 23 (I): H 8.145 8.145 8.324 -0.179 RESID 24 (R): HA 3.991 3.991 4.015 -0.024 RESID 24 (R): H 8.457 8.457 9.130 -0.673 RESID 25 (F): HA 4.904 4.904 4.754 0.150 RESID 25 (F): H 7.854 7.854 7.712 0.142 RESID 26 (L): HA 4.635 4.635 4.622 0.013 RESID 26 (L): H 8.983 8.983 8.991 -0.008 RESID 27 (Y): HA 4.959 4.959 4.924 0.035 RESID 27 (Y): H 8.222 8.222 9.036 -0.814 RESID 28 (C): HA 4.979 4.979 5.053 -0.074 RESID 28 (C): H 8.768 8.768 8.450 0.318 RESID 29 (C): HA 5.059 5.059 4.435 0.624 RESID 29 (C): H 8.878 8.878 9.012 -0.134 RESID 30 (P): HA 4.716 4.716 4.274 0.442 RESID 31 (R): HA 4.103 4.103 4.459 -0.356 RESID 31 (R): H 8.429 8.429 8.051 0.378 N HA C CA CB H RESID 3 (L): ----- -0.084 ----- ----- ----- 0.206 RESID 4 (C): ----- 0.952 ----- ----- ----- 0.317 RESID 5 (Y): ----- -0.232 ----- ----- ----- -0.028 RESID 6 (C): ----- 0.150 ----- ----- ----- -0.104 RESID 7 (R): ----- 0.028 ----- ----- ----- 0.702 RESID 8 (K): ----- 0.134 ----- ----- ----- 0.058 RESID 9 (G): ----- ----- ----- ----- ----- 0.663 RESID 10 (H): ----- -0.033 ----- ----- ----- 0.140 RESID 11 (C): ----- 0.406 ----- ----- ----- 0.851 RESID 12 (K): ----- -0.215 ----- ----- ----- -0.695 RESID 13 (R): ----- 0.056 ----- ----- ----- -0.487 RESID 15 (G): ----- ----- ----- ----- ----- 0.795 RESID 16 (R): ----- -0.052 ----- ----- ----- 0.106 RESID 17 (V): ----- -0.072 ----- ----- ----- 0.084 RESID 18 (R): ----- -0.016 ----- ----- ----- 0.472 RESID 19 (G): ----- ----- ----- ----- ----- -0.124 RESID 20 (T): ----- 0.084 ----- ----- ----- 0.430 RESID 21 (C): ----- 0.311 ----- ----- ----- -0.516 RESID 22 (G): ----- ----- ----- ----- ----- 1.001 RESID 23 (I): ----- -0.227 ----- ----- ----- -0.179 RESID 24 (R): ----- -0.024 ----- ----- ----- -0.673 RESID 25 (F): ----- 0.150 ----- ----- ----- 0.142 RESID 26 (L): ----- 0.013 ----- ----- ----- -0.008 RESID 27 (Y): ----- 0.035 ----- ----- ----- -0.814 RESID 28 (C): ----- -0.074 ----- ----- ----- 0.318 RESID 29 (C): ----- 0.624 ----- ----- ----- -0.134 RESID 30 (P): ----- 0.442 ----- ----- ----- ----- RESID 31 (R): ----- -0.356 ----- ----- ----- 0.378 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 35 Average Difference: -0.036 +/- 0.328 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: 0.484 ppm Count: 27 Average Difference: -0.107 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.736 -0.381 RESID 3 (L): HA 4.406 4.406 4.403 0.003 RESID 3 (L): H 8.341 8.341 8.047 0.294 RESID 4 (C): HA 5.096 5.096 4.250 0.846 RESID 4 (C): H 7.946 7.946 8.692 -0.746 RESID 5 (Y): HA 4.836 4.836 5.158 -0.322 RESID 5 (Y): H 8.663 8.663 8.473 0.190 RESID 6 (C): HA 5.781 5.781 5.682 0.099 RESID 6 (C): H 8.942 8.942 9.115 -0.173 RESID 7 (R): HA 4.738 4.738 4.876 -0.138 RESID 7 (R): H 9.828 9.828 9.228 0.600 RESID 8 (K): HA 3.882 3.882 3.746 0.136 RESID 8 (K): H 8.639 8.639 8.332 0.307 RESID 9 (G): H 8.781 8.781 7.481 1.300 RESID 10 (H): HA 4.545 4.545 4.466 0.079 RESID 10 (H): H 8.076 8.076 8.691 -0.615 RESID 11 (C): HA 4.842 4.842 4.211 0.631 RESID 11 (C): H 8.854 8.854 8.273 0.581 RESID 12 (K): HA 4.340 4.340 4.469 -0.129 RESID 12 (K): H 7.967 7.967 8.542 -0.575 RESID 13 (R): HA 4.048 4.048 3.942 0.106 RESID 13 (R): H 8.470 8.470 8.920 -0.450 RESID 15 (G): H 8.385 8.385 8.203 0.182 RESID 16 (R): HA 4.701 4.701 4.530 0.171 RESID 16 (R): H 8.855 8.855 7.992 0.863 RESID 17 (V): HA 4.065 4.065 4.015 0.050 RESID 17 (V): H 8.749 8.749 7.983 0.766 RESID 18 (R): HA 4.700 4.700 4.621 0.079 RESID 18 (R): H 9.500 9.500 9.222 0.278 RESID 19 (G): H 7.821 7.821 7.870 -0.049 RESID 20 (T): HA 5.065 5.065 5.147 -0.082 RESID 20 (T): H 8.608 8.608 8.144 0.464 RESID 21 (C): HA 4.874 4.874 4.620 0.254 RESID 21 (C): H 8.159 8.159 9.039 -0.880 RESID 22 (G): H 8.319 8.319 7.953 0.366 RESID 23 (I): HA 4.028 4.028 4.456 -0.428 RESID 23 (I): H 8.145 8.145 7.976 0.169 RESID 24 (R): HA 3.991 3.991 4.450 -0.459 RESID 24 (R): H 8.457 8.457 8.759 -0.302 RESID 25 (F): HA 4.904 4.904 4.712 0.192 RESID 25 (F): H 7.854 7.854 8.501 -0.647 RESID 26 (L): HA 4.635 4.635 4.734 -0.099 RESID 26 (L): H 8.983 8.983 9.216 -0.233 RESID 27 (Y): HA 4.959 4.959 4.858 0.101 RESID 27 (Y): H 8.222 8.222 9.067 -0.845 RESID 28 (C): HA 4.979 4.979 5.171 -0.192 RESID 28 (C): H 8.768 8.768 8.722 0.046 RESID 29 (C): HA 5.059 5.059 4.466 0.593 RESID 29 (C): H 8.878 8.878 8.393 0.485 RESID 30 (P): HA 4.716 4.716 4.383 0.333 RESID 31 (R): HA 4.103 4.103 4.408 -0.305 RESID 31 (R): H 8.429 8.429 7.725 0.704 N HA C CA CB H RESID 3 (L): ----- 0.003 ----- ----- ----- 0.294 RESID 4 (C): ----- 0.846 ----- ----- ----- -0.746 RESID 5 (Y): ----- -0.322 ----- ----- ----- 0.190 RESID 6 (C): ----- 0.099 ----- ----- ----- -0.173 RESID 7 (R): ----- -0.138 ----- ----- ----- 0.600 RESID 8 (K): ----- 0.136 ----- ----- ----- 0.307 RESID 9 (G): ----- ----- ----- ----- ----- 1.300 RESID 10 (H): ----- 0.079 ----- ----- ----- -0.615 RESID 11 (C): ----- 0.631 ----- ----- ----- 0.581 RESID 12 (K): ----- -0.129 ----- ----- ----- -0.575 RESID 13 (R): ----- 0.106 ----- ----- ----- -0.450 RESID 15 (G): ----- ----- ----- ----- ----- 0.182 RESID 16 (R): ----- 0.171 ----- ----- ----- 0.863 RESID 17 (V): ----- 0.050 ----- ----- ----- 0.766 RESID 18 (R): ----- 0.079 ----- ----- ----- 0.278 RESID 19 (G): ----- ----- ----- ----- ----- -0.049 RESID 20 (T): ----- -0.082 ----- ----- ----- 0.464 RESID 21 (C): ----- 0.254 ----- ----- ----- -0.880 RESID 22 (G): ----- ----- ----- ----- ----- 0.366 RESID 23 (I): ----- -0.428 ----- ----- ----- 0.169 RESID 24 (R): ----- -0.459 ----- ----- ----- -0.302 RESID 25 (F): ----- 0.192 ----- ----- ----- -0.647 RESID 26 (L): ----- -0.099 ----- ----- ----- -0.233 RESID 27 (Y): ----- 0.101 ----- ----- ----- -0.845 RESID 28 (C): ----- -0.192 ----- ----- ----- 0.046 RESID 29 (C): ----- 0.593 ----- ----- ----- 0.485 RESID 30 (P): ----- 0.333 ----- ----- ----- ----- RESID 31 (R): ----- -0.305 ----- ----- ----- 0.704 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 35 Average Difference: -0.046 +/- 0.348 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: 0.568 ppm Count: 27 Average Difference: -0.077 +/- 0.573 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.377 -0.022 RESID 3 (L): HA 4.406 4.406 4.364 0.042 RESID 3 (L): H 8.341 8.341 7.664 0.677 RESID 4 (C): HA 5.096 5.096 4.163 0.933 RESID 4 (C): H 7.946 7.946 8.739 -0.793 RESID 5 (Y): HA 4.836 4.836 5.130 -0.294 RESID 5 (Y): H 8.663 8.663 8.621 0.042 RESID 6 (C): HA 5.781 5.781 5.728 0.053 RESID 6 (C): H 8.942 8.942 9.038 -0.096 RESID 7 (R): HA 4.738 4.738 4.724 0.014 RESID 7 (R): H 9.828 9.828 9.252 0.576 RESID 8 (K): HA 3.882 3.882 3.295 0.587 RESID 8 (K): H 8.639 8.639 8.513 0.126 RESID 9 (G): H 8.781 8.781 7.755 1.026 RESID 10 (H): HA 4.545 4.545 4.451 0.094 RESID 10 (H): H 8.076 8.076 8.671 -0.595 RESID 11 (C): HA 4.842 4.842 4.234 0.608 RESID 11 (C): H 8.854 8.854 8.318 0.536 RESID 12 (K): HA 4.340 4.340 4.500 -0.160 RESID 12 (K): H 7.967 7.967 8.753 -0.786 RESID 13 (R): HA 4.048 4.048 4.002 0.046 RESID 13 (R): H 8.470 8.470 9.048 -0.578 RESID 15 (G): H 8.385 8.385 7.752 0.633 RESID 16 (R): HA 4.701 4.701 4.642 0.059 RESID 16 (R): H 8.855 8.855 7.988 0.867 RESID 17 (V): HA 4.065 4.065 4.277 -0.212 RESID 17 (V): H 8.749 8.749 8.284 0.465 RESID 18 (R): HA 4.700 4.700 4.799 -0.099 RESID 18 (R): H 9.500 9.500 8.864 0.636 RESID 19 (G): H 7.821 7.821 7.811 0.010 RESID 20 (T): HA 5.065 5.065 4.826 0.239 RESID 20 (T): H 8.608 8.608 8.198 0.410 RESID 21 (C): HA 4.874 4.874 4.869 0.005 RESID 21 (C): H 8.159 8.159 8.745 -0.586 RESID 22 (G): H 8.319 8.319 7.820 0.499 RESID 23 (I): HA 4.028 4.028 4.212 -0.184 RESID 23 (I): H 8.145 8.145 8.380 -0.235 RESID 24 (R): HA 3.991 3.991 4.074 -0.083 RESID 24 (R): H 8.457 8.457 9.084 -0.627 RESID 25 (F): HA 4.904 4.904 5.089 -0.185 RESID 25 (F): H 7.854 7.854 7.697 0.157 RESID 26 (L): HA 4.635 4.635 4.838 -0.203 RESID 26 (L): H 8.983 8.983 9.344 -0.361 RESID 27 (Y): HA 4.959 4.959 4.933 0.026 RESID 27 (Y): H 8.222 8.222 8.726 -0.504 RESID 28 (C): HA 4.979 4.979 4.922 0.057 RESID 28 (C): H 8.768 8.768 8.675 0.093 RESID 29 (C): HA 5.059 5.059 4.383 0.676 RESID 29 (C): H 8.878 8.878 8.780 0.098 RESID 30 (P): HA 4.716 4.716 4.324 0.392 RESID 31 (R): HA 4.103 4.103 4.112 -0.009 RESID 31 (R): H 8.429 8.429 8.467 -0.038 N HA C CA CB H RESID 3 (L): ----- 0.042 ----- ----- ----- 0.677 RESID 4 (C): ----- 0.933 ----- ----- ----- -0.793 RESID 5 (Y): ----- -0.294 ----- ----- ----- 0.042 RESID 6 (C): ----- 0.053 ----- ----- ----- -0.096 RESID 7 (R): ----- 0.014 ----- ----- ----- 0.576 RESID 8 (K): ----- 0.587 ----- ----- ----- 0.126 RESID 9 (G): ----- ----- ----- ----- ----- 1.026 RESID 10 (H): ----- 0.094 ----- ----- ----- -0.595 RESID 11 (C): ----- 0.608 ----- ----- ----- 0.536 RESID 12 (K): ----- -0.160 ----- ----- ----- -0.786 RESID 13 (R): ----- 0.046 ----- ----- ----- -0.578 RESID 15 (G): ----- ----- ----- ----- ----- 0.633 RESID 16 (R): ----- 0.059 ----- ----- ----- 0.867 RESID 17 (V): ----- -0.212 ----- ----- ----- 0.465 RESID 18 (R): ----- -0.099 ----- ----- ----- 0.636 RESID 19 (G): ----- ----- ----- ----- ----- 0.010 RESID 20 (T): ----- 0.239 ----- ----- ----- 0.410 RESID 21 (C): ----- 0.005 ----- ----- ----- -0.586 RESID 22 (G): ----- ----- ----- ----- ----- 0.499 RESID 23 (I): ----- -0.184 ----- ----- ----- -0.235 RESID 24 (R): ----- -0.083 ----- ----- ----- -0.627 RESID 25 (F): ----- -0.185 ----- ----- ----- 0.157 RESID 26 (L): ----- -0.203 ----- ----- ----- -0.361 RESID 27 (Y): ----- 0.026 ----- ----- ----- -0.504 RESID 28 (C): ----- 0.057 ----- ----- ----- 0.093 RESID 29 (C): ----- 0.676 ----- ----- ----- 0.098 RESID 30 (P): ----- 0.392 ----- ----- ----- ----- RESID 31 (R): ----- -0.009 ----- ----- ----- -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 35 Average Difference: -0.042 +/- 0.375 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: 0.527 ppm Count: 27 Average Difference: -0.061 +/- 0.534 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.390 -0.035 RESID 3 (L): HA 4.406 4.406 4.100 0.306 RESID 3 (L): H 8.341 8.341 7.642 0.699 RESID 4 (C): HA 5.096 5.096 4.004 1.092 RESID 4 (C): H 7.946 7.946 8.357 -0.411 RESID 5 (Y): HA 4.836 4.836 5.036 -0.200 RESID 5 (Y): H 8.663 8.663 8.821 -0.158 RESID 6 (C): HA 5.781 5.781 5.163 0.618 RESID 6 (C): H 8.942 8.942 9.145 -0.203 RESID 7 (R): HA 4.738 4.738 4.643 0.095 RESID 7 (R): H 9.828 9.828 9.353 0.475 RESID 8 (K): HA 3.882 3.882 3.726 0.156 RESID 8 (K): H 8.639 8.639 8.721 -0.082 RESID 9 (G): H 8.781 8.781 7.771 1.010 RESID 10 (H): HA 4.545 4.545 4.868 -0.323 RESID 10 (H): H 8.076 8.076 8.519 -0.443 RESID 11 (C): HA 4.842 4.842 4.176 0.666 RESID 11 (C): H 8.854 8.854 8.521 0.333 RESID 12 (K): HA 4.340 4.340 4.513 -0.173 RESID 12 (K): H 7.967 7.967 8.641 -0.674 RESID 13 (R): HA 4.048 4.048 4.066 -0.018 RESID 13 (R): H 8.470 8.470 8.979 -0.509 RESID 15 (G): H 8.385 8.385 8.706 -0.321 RESID 16 (R): HA 4.701 4.701 4.403 0.298 RESID 16 (R): H 8.855 8.855 8.370 0.485 RESID 17 (V): HA 4.065 4.065 3.935 0.130 RESID 17 (V): H 8.749 8.749 7.774 0.975 RESID 18 (R): HA 4.700 4.700 4.462 0.238 RESID 18 (R): H 9.500 9.500 9.213 0.287 RESID 19 (G): H 7.821 7.821 7.839 -0.018 RESID 20 (T): HA 5.065 5.065 4.448 0.617 RESID 20 (T): H 8.608 8.608 8.189 0.419 RESID 21 (C): HA 4.874 4.874 4.700 0.174 RESID 21 (C): H 8.159 8.159 8.808 -0.649 RESID 22 (G): H 8.319 8.319 7.935 0.384 RESID 23 (I): HA 4.028 4.028 4.437 -0.409 RESID 23 (I): H 8.145 8.145 8.305 -0.160 RESID 24 (R): HA 3.991 3.991 3.876 0.115 RESID 24 (R): H 8.457 8.457 8.926 -0.469 RESID 25 (F): HA 4.904 4.904 4.725 0.179 RESID 25 (F): H 7.854 7.854 7.691 0.163 RESID 26 (L): HA 4.635 4.635 4.782 -0.147 RESID 26 (L): H 8.983 8.983 9.160 -0.177 RESID 27 (Y): HA 4.959 4.959 4.855 0.104 RESID 27 (Y): H 8.222 8.222 8.959 -0.737 RESID 28 (C): HA 4.979 4.979 5.094 -0.115 RESID 28 (C): H 8.768 8.768 8.754 0.014 RESID 29 (C): HA 5.059 5.059 4.690 0.369 RESID 29 (C): H 8.878 8.878 8.473 0.405 RESID 30 (P): HA 4.716 4.716 4.583 0.133 RESID 31 (R): HA 4.103 4.103 4.314 -0.210 RESID 31 (R): H 8.429 8.429 8.332 0.097 N HA C CA CB H RESID 3 (L): ----- 0.306 ----- ----- ----- 0.699 RESID 4 (C): ----- 1.092 ----- ----- ----- -0.411 RESID 5 (Y): ----- -0.200 ----- ----- ----- -0.158 RESID 6 (C): ----- 0.618 ----- ----- ----- -0.203 RESID 7 (R): ----- 0.095 ----- ----- ----- 0.475 RESID 8 (K): ----- 0.156 ----- ----- ----- -0.082 RESID 9 (G): ----- ----- ----- ----- ----- 1.010 RESID 10 (H): ----- -0.323 ----- ----- ----- -0.443 RESID 11 (C): ----- 0.666 ----- ----- ----- 0.333 RESID 12 (K): ----- -0.173 ----- ----- ----- -0.674 RESID 13 (R): ----- -0.018 ----- ----- ----- -0.509 RESID 15 (G): ----- ----- ----- ----- ----- -0.321 RESID 16 (R): ----- 0.298 ----- ----- ----- 0.485 RESID 17 (V): ----- 0.130 ----- ----- ----- 0.975 RESID 18 (R): ----- 0.238 ----- ----- ----- 0.287 RESID 19 (G): ----- ----- ----- ----- ----- -0.018 RESID 20 (T): ----- 0.617 ----- ----- ----- 0.419 RESID 21 (C): ----- 0.174 ----- ----- ----- -0.649 RESID 22 (G): ----- ----- ----- ----- ----- 0.384 RESID 23 (I): ----- -0.409 ----- ----- ----- -0.160 RESID 24 (R): ----- 0.115 ----- ----- ----- -0.469 RESID 25 (F): ----- 0.179 ----- ----- ----- 0.163 RESID 26 (L): ----- -0.147 ----- ----- ----- -0.177 RESID 27 (Y): ----- 0.104 ----- ----- ----- -0.737 RESID 28 (C): ----- -0.115 ----- ----- ----- 0.014 RESID 29 (C): ----- 0.369 ----- ----- ----- 0.405 RESID 30 (P): ----- 0.133 ----- ----- ----- ----- RESID 31 (R): ----- -0.210 ----- ----- ----- 0.097 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 35 Average Difference: -0.121 +/- 0.344 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: 0.477 ppm Count: 27 Average Difference: -0.027 +/- 0.485 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 3.883 0.472 RESID 3 (L): HA 4.406 4.406 4.232 0.174 RESID 3 (L): H 8.341 8.341 7.859 0.482 RESID 4 (C): HA 5.096 5.096 4.621 0.475 RESID 4 (C): H 7.946 7.946 8.040 -0.094 RESID 5 (Y): HA 4.836 4.836 4.985 -0.149 RESID 5 (Y): H 8.663 8.663 8.787 -0.124 RESID 6 (C): HA 5.781 5.781 5.368 0.413 RESID 6 (C): H 8.942 8.942 9.048 -0.106 RESID 7 (R): HA 4.738 4.738 4.661 0.077 RESID 7 (R): H 9.828 9.828 8.992 0.836 RESID 8 (K): HA 3.882 3.882 3.914 -0.032 RESID 8 (K): H 8.639 8.639 8.396 0.243 RESID 9 (G): H 8.781 8.781 7.814 0.967 RESID 10 (H): HA 4.545 4.545 4.458 0.087 RESID 10 (H): H 8.076 8.076 8.702 -0.626 RESID 11 (C): HA 4.842 4.842 4.355 0.487 RESID 11 (C): H 8.854 8.854 8.902 -0.048 RESID 12 (K): HA 4.340 4.340 4.111 0.229 RESID 12 (K): H 7.967 7.967 8.559 -0.592 RESID 13 (R): HA 4.048 4.048 4.085 -0.037 RESID 13 (R): H 8.470 8.470 9.052 -0.582 RESID 15 (G): H 8.385 8.385 8.309 0.076 RESID 16 (R): HA 4.701 4.701 4.447 0.254 RESID 16 (R): H 8.855 8.855 8.431 0.424 RESID 17 (V): HA 4.065 4.065 3.793 0.272 RESID 17 (V): H 8.749 8.749 7.906 0.843 RESID 18 (R): HA 4.700 4.700 4.651 0.049 RESID 18 (R): H 9.500 9.500 8.871 0.629 RESID 19 (G): H 7.821 7.821 7.772 0.049 RESID 20 (T): HA 5.065 5.065 4.704 0.361 RESID 20 (T): H 8.608 8.608 8.239 0.369 RESID 21 (C): HA 4.874 4.874 4.708 0.166 RESID 21 (C): H 8.159 8.159 8.916 -0.757 RESID 22 (G): H 8.319 8.319 7.904 0.415 RESID 23 (I): HA 4.028 4.028 4.256 -0.228 RESID 23 (I): H 8.145 8.145 8.316 -0.171 RESID 24 (R): HA 3.991 3.991 4.021 -0.030 RESID 24 (R): H 8.457 8.457 8.999 -0.542 RESID 25 (F): HA 4.904 4.904 4.675 0.229 RESID 25 (F): H 7.854 7.854 7.911 -0.057 RESID 26 (L): HA 4.635 4.635 4.683 -0.047 RESID 26 (L): H 8.983 8.983 9.329 -0.346 RESID 27 (Y): HA 4.959 4.959 4.967 -0.008 RESID 27 (Y): H 8.222 8.222 9.057 -0.835 RESID 28 (C): HA 4.979 4.979 4.714 0.265 RESID 28 (C): H 8.768 8.768 8.269 0.499 RESID 29 (C): HA 5.059 5.059 4.523 0.536 RESID 29 (C): H 8.878 8.878 8.171 0.707 RESID 30 (P): HA 4.716 4.716 4.418 0.298 RESID 31 (R): HA 4.103 4.103 4.578 -0.475 RESID 31 (R): H 8.429 8.429 7.764 0.665 N HA C CA CB H RESID 3 (L): ----- 0.174 ----- ----- ----- 0.482 RESID 4 (C): ----- 0.475 ----- ----- ----- -0.094 RESID 5 (Y): ----- -0.149 ----- ----- ----- -0.124 RESID 6 (C): ----- 0.413 ----- ----- ----- -0.106 RESID 7 (R): ----- 0.077 ----- ----- ----- 0.836 RESID 8 (K): ----- -0.032 ----- ----- ----- 0.243 RESID 9 (G): ----- ----- ----- ----- ----- 0.967 RESID 10 (H): ----- 0.087 ----- ----- ----- -0.626 RESID 11 (C): ----- 0.487 ----- ----- ----- -0.048 RESID 12 (K): ----- 0.229 ----- ----- ----- -0.592 RESID 13 (R): ----- -0.037 ----- ----- ----- -0.582 RESID 15 (G): ----- ----- ----- ----- ----- 0.076 RESID 16 (R): ----- 0.254 ----- ----- ----- 0.424 RESID 17 (V): ----- 0.272 ----- ----- ----- 0.843 RESID 18 (R): ----- 0.049 ----- ----- ----- 0.629 RESID 19 (G): ----- ----- ----- ----- ----- 0.049 RESID 20 (T): ----- 0.361 ----- ----- ----- 0.369 RESID 21 (C): ----- 0.166 ----- ----- ----- -0.757 RESID 22 (G): ----- ----- ----- ----- ----- 0.415 RESID 23 (I): ----- -0.228 ----- ----- ----- -0.171 RESID 24 (R): ----- -0.030 ----- ----- ----- -0.542 RESID 25 (F): ----- 0.229 ----- ----- ----- -0.057 RESID 26 (L): ----- -0.047 ----- ----- ----- -0.346 RESID 27 (Y): ----- -0.008 ----- ----- ----- -0.835 RESID 28 (C): ----- 0.265 ----- ----- ----- 0.499 RESID 29 (C): ----- 0.536 ----- ----- ----- 0.707 RESID 30 (P): ----- 0.298 ----- ----- ----- ----- RESID 31 (R): ----- -0.475 ----- ----- ----- 0.665 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 35 Average Difference: -0.102 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 27 Average Difference: -0.086 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.364 -0.009 RESID 3 (L): HA 4.406 4.406 4.318 0.088 RESID 3 (L): H 8.341 8.341 8.158 0.183 RESID 4 (C): HA 5.096 5.096 4.410 0.686 RESID 4 (C): H 7.946 7.946 8.597 -0.651 RESID 5 (Y): HA 4.836 4.836 4.913 -0.077 RESID 5 (Y): H 8.663 8.663 8.611 0.052 RESID 6 (C): HA 5.781 5.781 5.461 0.320 RESID 6 (C): H 8.942 8.942 9.118 -0.176 RESID 7 (R): HA 4.738 4.738 4.887 -0.149 RESID 7 (R): H 9.828 9.828 8.986 0.842 RESID 8 (K): HA 3.882 3.882 3.878 0.004 RESID 8 (K): H 8.639 8.639 8.430 0.209 RESID 9 (G): H 8.781 8.781 8.560 0.221 RESID 10 (H): HA 4.545 4.545 4.612 -0.067 RESID 10 (H): H 8.076 8.076 8.384 -0.308 RESID 11 (C): HA 4.842 4.842 4.380 0.462 RESID 11 (C): H 8.854 8.854 8.407 0.447 RESID 12 (K): HA 4.340 4.340 4.493 -0.153 RESID 12 (K): H 7.967 7.967 8.834 -0.867 RESID 13 (R): HA 4.048 4.048 3.965 0.083 RESID 13 (R): H 8.470 8.470 9.141 -0.671 RESID 15 (G): H 8.385 8.385 8.536 -0.151 RESID 16 (R): HA 4.701 4.701 4.392 0.309 RESID 16 (R): H 8.855 8.855 8.180 0.675 RESID 17 (V): HA 4.065 4.065 3.817 0.248 RESID 17 (V): H 8.749 8.749 7.718 1.031 RESID 18 (R): HA 4.700 4.700 4.756 -0.056 RESID 18 (R): H 9.500 9.500 8.995 0.505 RESID 19 (G): H 7.821 7.821 7.605 0.216 RESID 20 (T): HA 5.065 5.065 4.647 0.418 RESID 20 (T): H 8.608 8.608 8.210 0.398 RESID 21 (C): HA 4.874 4.874 4.684 0.190 RESID 21 (C): H 8.159 8.159 8.633 -0.474 RESID 22 (G): H 8.319 8.319 8.484 -0.165 RESID 23 (I): HA 4.028 4.028 4.370 -0.342 RESID 23 (I): H 8.145 8.145 8.316 -0.171 RESID 24 (R): HA 3.991 3.991 4.591 -0.600 RESID 24 (R): H 8.457 8.457 7.808 0.649 RESID 25 (F): HA 4.904 4.904 4.890 0.014 RESID 25 (F): H 7.854 7.854 8.296 -0.442 RESID 26 (L): HA 4.635 4.635 4.599 0.036 RESID 26 (L): H 8.983 8.983 8.922 0.061 RESID 27 (Y): HA 4.959 4.959 4.750 0.209 RESID 27 (Y): H 8.222 8.222 8.643 -0.421 RESID 28 (C): HA 4.979 4.979 4.901 0.078 RESID 28 (C): H 8.768 8.768 8.259 0.509 RESID 29 (C): HA 5.059 5.059 4.558 0.501 RESID 29 (C): H 8.878 8.878 9.011 -0.133 RESID 30 (P): HA 4.716 4.716 4.262 0.454 RESID 31 (R): HA 4.103 4.103 4.527 -0.424 RESID 31 (R): H 8.429 8.429 8.297 0.132 N HA C CA CB H RESID 3 (L): ----- 0.088 ----- ----- ----- 0.183 RESID 4 (C): ----- 0.686 ----- ----- ----- -0.651 RESID 5 (Y): ----- -0.077 ----- ----- ----- 0.052 RESID 6 (C): ----- 0.320 ----- ----- ----- -0.176 RESID 7 (R): ----- -0.149 ----- ----- ----- 0.842 RESID 8 (K): ----- 0.004 ----- ----- ----- 0.209 RESID 9 (G): ----- ----- ----- ----- ----- 0.221 RESID 10 (H): ----- -0.067 ----- ----- ----- -0.308 RESID 11 (C): ----- 0.462 ----- ----- ----- 0.447 RESID 12 (K): ----- -0.153 ----- ----- ----- -0.867 RESID 13 (R): ----- 0.083 ----- ----- ----- -0.671 RESID 15 (G): ----- ----- ----- ----- ----- -0.151 RESID 16 (R): ----- 0.309 ----- ----- ----- 0.675 RESID 17 (V): ----- 0.248 ----- ----- ----- 1.031 RESID 18 (R): ----- -0.056 ----- ----- ----- 0.505 RESID 19 (G): ----- ----- ----- ----- ----- 0.216 RESID 20 (T): ----- 0.418 ----- ----- ----- 0.398 RESID 21 (C): ----- 0.190 ----- ----- ----- -0.474 RESID 22 (G): ----- ----- ----- ----- ----- -0.165 RESID 23 (I): ----- -0.342 ----- ----- ----- -0.171 RESID 24 (R): ----- -0.600 ----- ----- ----- 0.649 RESID 25 (F): ----- 0.014 ----- ----- ----- -0.442 RESID 26 (L): ----- 0.036 ----- ----- ----- 0.061 RESID 27 (Y): ----- 0.209 ----- ----- ----- -0.421 RESID 28 (C): ----- 0.078 ----- ----- ----- 0.509 RESID 29 (C): ----- 0.501 ----- ----- ----- -0.133 RESID 30 (P): ----- 0.454 ----- ----- ----- ----- RESID 31 (R): ----- -0.424 ----- ----- ----- 0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 35 Average Difference: -0.096 +/- 0.316 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: 0.478 ppm Count: 27 Average Difference: -0.056 +/- 0.484 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 3.984 0.371 RESID 3 (L): HA 4.406 4.406 4.536 -0.130 RESID 3 (L): H 8.341 8.341 7.996 0.345 RESID 4 (C): HA 5.096 5.096 4.457 0.639 RESID 4 (C): H 7.946 7.946 8.042 -0.096 RESID 5 (Y): HA 4.836 4.836 4.862 -0.026 RESID 5 (Y): H 8.663 8.663 8.473 0.191 RESID 6 (C): HA 5.781 5.781 5.407 0.374 RESID 6 (C): H 8.942 8.942 8.959 -0.017 RESID 7 (R): HA 4.738 4.738 4.876 -0.138 RESID 7 (R): H 9.828 9.828 9.345 0.483 RESID 8 (K): HA 3.882 3.882 3.702 0.180 RESID 8 (K): H 8.639 8.639 8.714 -0.075 RESID 9 (G): H 8.781 8.781 8.136 0.645 RESID 10 (H): HA 4.545 4.545 4.907 -0.362 RESID 10 (H): H 8.076 8.076 8.523 -0.447 RESID 11 (C): HA 4.842 4.842 4.362 0.480 RESID 11 (C): H 8.854 8.854 8.788 0.066 RESID 12 (K): HA 4.340 4.340 4.453 -0.113 RESID 12 (K): H 7.967 7.967 8.494 -0.527 RESID 13 (R): HA 4.048 4.048 4.486 -0.438 RESID 13 (R): H 8.470 8.470 8.311 0.159 RESID 15 (G): H 8.385 8.385 8.041 0.344 RESID 16 (R): HA 4.701 4.701 4.444 0.257 RESID 16 (R): H 8.855 8.855 8.521 0.334 RESID 17 (V): HA 4.065 4.065 3.793 0.272 RESID 17 (V): H 8.749 8.749 7.563 1.186 RESID 18 (R): HA 4.700 4.700 4.430 0.270 RESID 18 (R): H 9.500 9.500 9.179 0.321 RESID 19 (G): H 7.821 7.821 8.058 -0.237 RESID 20 (T): HA 5.065 5.065 4.578 0.487 RESID 20 (T): H 8.608 8.608 8.126 0.482 RESID 21 (C): HA 4.874 4.874 4.717 0.157 RESID 21 (C): H 8.159 8.159 8.796 -0.637 RESID 22 (G): H 8.319 8.319 7.994 0.325 RESID 23 (I): HA 4.028 4.028 4.392 -0.364 RESID 23 (I): H 8.145 8.145 8.328 -0.183 RESID 24 (R): HA 3.991 3.991 3.912 0.079 RESID 24 (R): H 8.457 8.457 9.000 -0.543 RESID 25 (F): HA 4.904 4.904 4.619 0.285 RESID 25 (F): H 7.854 7.854 7.830 0.024 RESID 26 (L): HA 4.635 4.635 4.893 -0.258 RESID 26 (L): H 8.983 8.983 9.401 -0.418 RESID 27 (Y): HA 4.959 4.959 4.918 0.041 RESID 27 (Y): H 8.222 8.222 8.997 -0.775 RESID 28 (C): HA 4.979 4.979 4.893 0.086 RESID 28 (C): H 8.768 8.768 8.713 0.055 RESID 29 (C): HA 5.059 5.059 4.403 0.656 RESID 29 (C): H 8.878 8.878 8.228 0.650 RESID 30 (P): HA 4.716 4.716 4.244 0.472 RESID 31 (R): HA 4.103 4.103 4.407 -0.304 RESID 31 (R): H 8.429 8.429 7.646 0.783 N HA C CA CB H RESID 3 (L): ----- -0.130 ----- ----- ----- 0.345 RESID 4 (C): ----- 0.639 ----- ----- ----- -0.096 RESID 5 (Y): ----- -0.026 ----- ----- ----- 0.191 RESID 6 (C): ----- 0.374 ----- ----- ----- -0.017 RESID 7 (R): ----- -0.138 ----- ----- ----- 0.483 RESID 8 (K): ----- 0.180 ----- ----- ----- -0.075 RESID 9 (G): ----- ----- ----- ----- ----- 0.645 RESID 10 (H): ----- -0.362 ----- ----- ----- -0.447 RESID 11 (C): ----- 0.480 ----- ----- ----- 0.066 RESID 12 (K): ----- -0.113 ----- ----- ----- -0.527 RESID 13 (R): ----- -0.438 ----- ----- ----- 0.159 RESID 15 (G): ----- ----- ----- ----- ----- 0.344 RESID 16 (R): ----- 0.257 ----- ----- ----- 0.334 RESID 17 (V): ----- 0.272 ----- ----- ----- 1.186 RESID 18 (R): ----- 0.270 ----- ----- ----- 0.321 RESID 19 (G): ----- ----- ----- ----- ----- -0.237 RESID 20 (T): ----- 0.487 ----- ----- ----- 0.482 RESID 21 (C): ----- 0.157 ----- ----- ----- -0.637 RESID 22 (G): ----- ----- ----- ----- ----- 0.325 RESID 23 (I): ----- -0.364 ----- ----- ----- -0.183 RESID 24 (R): ----- 0.079 ----- ----- ----- -0.543 RESID 25 (F): ----- 0.285 ----- ----- ----- 0.024 RESID 26 (L): ----- -0.258 ----- ----- ----- -0.418 RESID 27 (Y): ----- 0.041 ----- ----- ----- -0.775 RESID 28 (C): ----- 0.086 ----- ----- ----- 0.055 RESID 29 (C): ----- 0.656 ----- ----- ----- 0.650 RESID 30 (P): ----- 0.472 ----- ----- ----- ----- RESID 31 (R): ----- -0.304 ----- ----- ----- 0.783 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 35 Average Difference: -0.103 +/- 0.327 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: 0.472 ppm Count: 27 Average Difference: -0.090 +/- 0.472 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.400 -0.045 RESID 3 (L): HA 4.406 4.406 4.333 0.073 RESID 3 (L): H 8.341 8.341 8.121 0.220 RESID 4 (C): HA 5.096 5.096 4.450 0.646 RESID 4 (C): H 7.946 7.946 8.599 -0.653 RESID 5 (Y): HA 4.836 4.836 5.069 -0.233 RESID 5 (Y): H 8.663 8.663 8.758 -0.095 RESID 6 (C): HA 5.781 5.781 5.835 -0.054 RESID 6 (C): H 8.942 8.942 9.195 -0.253 RESID 7 (R): HA 4.738 4.738 4.824 -0.086 RESID 7 (R): H 9.828 9.828 9.123 0.705 RESID 8 (K): HA 3.882 3.882 3.740 0.142 RESID 8 (K): H 8.639 8.639 7.912 0.727 RESID 9 (G): H 8.781 8.781 8.309 0.472 RESID 10 (H): HA 4.545 4.545 4.636 -0.091 RESID 10 (H): H 8.076 8.076 8.479 -0.403 RESID 11 (C): HA 4.842 4.842 4.287 0.555 RESID 11 (C): H 8.854 8.854 8.307 0.547 RESID 12 (K): HA 4.340 4.340 4.411 -0.071 RESID 12 (K): H 7.967 7.967 8.824 -0.857 RESID 13 (R): HA 4.048 4.048 3.976 0.072 RESID 13 (R): H 8.470 8.470 9.080 -0.610 RESID 15 (G): H 8.385 8.385 8.159 0.226 RESID 16 (R): HA 4.701 4.701 4.576 0.125 RESID 16 (R): H 8.855 8.855 8.168 0.687 RESID 17 (V): HA 4.065 4.065 4.134 -0.069 RESID 17 (V): H 8.749 8.749 8.674 0.075 RESID 18 (R): HA 4.700 4.700 4.670 0.030 RESID 18 (R): H 9.500 9.500 9.077 0.423 RESID 19 (G): H 7.821 7.821 7.733 0.088 RESID 20 (T): HA 5.065 5.065 4.936 0.129 RESID 20 (T): H 8.608 8.608 8.125 0.483 RESID 21 (C): HA 4.874 4.874 4.484 0.390 RESID 21 (C): H 8.159 8.159 9.069 -0.910 RESID 22 (G): H 8.319 8.319 8.455 -0.136 RESID 23 (I): HA 4.028 4.028 4.392 -0.364 RESID 23 (I): H 8.145 8.145 7.480 0.665 RESID 24 (R): HA 3.991 3.991 4.099 -0.108 RESID 24 (R): H 8.457 8.457 8.925 -0.468 RESID 25 (F): HA 4.904 4.904 4.754 0.150 RESID 25 (F): H 7.854 7.854 8.196 -0.342 RESID 26 (L): HA 4.635 4.635 4.499 0.136 RESID 26 (L): H 8.983 8.983 8.808 0.175 RESID 27 (Y): HA 4.959 4.959 4.891 0.068 RESID 27 (Y): H 8.222 8.222 8.946 -0.724 RESID 28 (C): HA 4.979 4.979 5.049 -0.070 RESID 28 (C): H 8.768 8.768 8.810 -0.042 RESID 29 (C): HA 5.059 5.059 4.572 0.487 RESID 29 (C): H 8.878 8.878 8.963 -0.085 RESID 30 (P): HA 4.716 4.716 4.407 0.309 RESID 31 (R): HA 4.103 4.103 4.115 -0.012 RESID 31 (R): H 8.429 8.429 7.760 0.669 N HA C CA CB H RESID 3 (L): ----- 0.073 ----- ----- ----- 0.220 RESID 4 (C): ----- 0.646 ----- ----- ----- -0.653 RESID 5 (Y): ----- -0.233 ----- ----- ----- -0.095 RESID 6 (C): ----- -0.054 ----- ----- ----- -0.253 RESID 7 (R): ----- -0.086 ----- ----- ----- 0.705 RESID 8 (K): ----- 0.142 ----- ----- ----- 0.727 RESID 9 (G): ----- ----- ----- ----- ----- 0.472 RESID 10 (H): ----- -0.091 ----- ----- ----- -0.403 RESID 11 (C): ----- 0.555 ----- ----- ----- 0.547 RESID 12 (K): ----- -0.071 ----- ----- ----- -0.857 RESID 13 (R): ----- 0.072 ----- ----- ----- -0.610 RESID 15 (G): ----- ----- ----- ----- ----- 0.226 RESID 16 (R): ----- 0.125 ----- ----- ----- 0.687 RESID 17 (V): ----- -0.069 ----- ----- ----- 0.075 RESID 18 (R): ----- 0.030 ----- ----- ----- 0.423 RESID 19 (G): ----- ----- ----- ----- ----- 0.088 RESID 20 (T): ----- 0.129 ----- ----- ----- 0.483 RESID 21 (C): ----- 0.390 ----- ----- ----- -0.910 RESID 22 (G): ----- ----- ----- ----- ----- -0.136 RESID 23 (I): ----- -0.364 ----- ----- ----- 0.665 RESID 24 (R): ----- -0.108 ----- ----- ----- -0.468 RESID 25 (F): ----- 0.150 ----- ----- ----- -0.342 RESID 26 (L): ----- 0.136 ----- ----- ----- 0.175 RESID 27 (Y): ----- 0.068 ----- ----- ----- -0.724 RESID 28 (C): ----- -0.070 ----- ----- ----- -0.042 RESID 29 (C): ----- 0.487 ----- ----- ----- -0.085 RESID 30 (P): ----- 0.309 ----- ----- ----- ----- RESID 31 (R): ----- -0.012 ----- ----- ----- 0.669 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 35 Average Difference: -0.063 +/- 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: 0.507 ppm Count: 27 Average Difference: -0.022 +/- 0.516 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.259 0.096 RESID 3 (L): HA 4.406 4.406 4.389 0.017 RESID 3 (L): H 8.341 8.341 7.702 0.639 RESID 4 (C): HA 5.096 5.096 4.286 0.810 RESID 4 (C): H 7.946 7.946 8.775 -0.829 RESID 5 (Y): HA 4.836 4.836 4.844 -0.008 RESID 5 (Y): H 8.663 8.663 8.048 0.615 RESID 6 (C): HA 5.781 5.781 5.319 0.462 RESID 6 (C): H 8.942 8.942 9.135 -0.193 RESID 7 (R): HA 4.738 4.738 4.841 -0.103 RESID 7 (R): H 9.828 9.828 9.279 0.549 RESID 8 (K): HA 3.882 3.882 3.744 0.138 RESID 8 (K): H 8.639 8.639 8.777 -0.138 RESID 9 (G): H 8.781 8.781 7.598 1.183 RESID 10 (H): HA 4.545 4.545 4.866 -0.321 RESID 10 (H): H 8.076 8.076 8.627 -0.551 RESID 11 (C): HA 4.842 4.842 4.357 0.485 RESID 11 (C): H 8.854 8.854 8.174 0.680 RESID 12 (K): HA 4.340 4.340 4.384 -0.044 RESID 12 (K): H 7.967 7.967 8.438 -0.471 RESID 13 (R): HA 4.048 4.048 3.992 0.056 RESID 13 (R): H 8.470 8.470 9.203 -0.733 RESID 15 (G): H 8.385 8.385 7.951 0.434 RESID 16 (R): HA 4.701 4.701 4.623 0.078 RESID 16 (R): H 8.855 8.855 8.222 0.633 RESID 17 (V): HA 4.065 4.065 3.891 0.174 RESID 17 (V): H 8.749 8.749 8.694 0.055 RESID 18 (R): HA 4.700 4.700 4.454 0.246 RESID 18 (R): H 9.500 9.500 9.193 0.307 RESID 19 (G): H 7.821 7.821 7.811 0.010 RESID 20 (T): HA 5.065 5.065 4.634 0.431 RESID 20 (T): H 8.608 8.608 8.146 0.462 RESID 21 (C): HA 4.874 4.874 4.703 0.171 RESID 21 (C): H 8.159 8.159 8.825 -0.666 RESID 22 (G): H 8.319 8.319 7.880 0.439 RESID 23 (I): HA 4.028 4.028 4.166 -0.138 RESID 23 (I): H 8.145 8.145 8.458 -0.313 RESID 24 (R): HA 3.991 3.991 3.943 0.048 RESID 24 (R): H 8.457 8.457 8.872 -0.415 RESID 25 (F): HA 4.904 4.904 4.977 -0.073 RESID 25 (F): H 7.854 7.854 7.712 0.142 RESID 26 (L): HA 4.635 4.635 4.810 -0.175 RESID 26 (L): H 8.983 8.983 9.478 -0.495 RESID 27 (Y): HA 4.959 4.959 5.112 -0.153 RESID 27 (Y): H 8.222 8.222 9.181 -0.959 RESID 28 (C): HA 4.979 4.979 4.973 0.006 RESID 28 (C): H 8.768 8.768 8.581 0.187 RESID 29 (C): HA 5.059 5.059 4.600 0.459 RESID 29 (C): H 8.878 8.878 8.950 -0.072 RESID 30 (P): HA 4.716 4.716 4.646 0.070 RESID 31 (R): HA 4.103 4.103 4.101 0.002 RESID 31 (R): H 8.429 8.429 8.620 -0.191 N HA C CA CB H RESID 3 (L): ----- 0.017 ----- ----- ----- 0.639 RESID 4 (C): ----- 0.810 ----- ----- ----- -0.829 RESID 5 (Y): ----- -0.008 ----- ----- ----- 0.615 RESID 6 (C): ----- 0.462 ----- ----- ----- -0.193 RESID 7 (R): ----- -0.103 ----- ----- ----- 0.549 RESID 8 (K): ----- 0.138 ----- ----- ----- -0.138 RESID 9 (G): ----- ----- ----- ----- ----- 1.183 RESID 10 (H): ----- -0.321 ----- ----- ----- -0.551 RESID 11 (C): ----- 0.485 ----- ----- ----- 0.680 RESID 12 (K): ----- -0.044 ----- ----- ----- -0.471 RESID 13 (R): ----- 0.056 ----- ----- ----- -0.733 RESID 15 (G): ----- ----- ----- ----- ----- 0.434 RESID 16 (R): ----- 0.078 ----- ----- ----- 0.633 RESID 17 (V): ----- 0.174 ----- ----- ----- 0.055 RESID 18 (R): ----- 0.246 ----- ----- ----- 0.307 RESID 19 (G): ----- ----- ----- ----- ----- 0.010 RESID 20 (T): ----- 0.431 ----- ----- ----- 0.462 RESID 21 (C): ----- 0.171 ----- ----- ----- -0.666 RESID 22 (G): ----- ----- ----- ----- ----- 0.439 RESID 23 (I): ----- -0.138 ----- ----- ----- -0.313 RESID 24 (R): ----- 0.048 ----- ----- ----- -0.415 RESID 25 (F): ----- -0.073 ----- ----- ----- 0.142 RESID 26 (L): ----- -0.175 ----- ----- ----- -0.495 RESID 27 (Y): ----- -0.153 ----- ----- ----- -0.959 RESID 28 (C): ----- 0.006 ----- ----- ----- 0.187 RESID 29 (C): ----- 0.459 ----- ----- ----- -0.072 RESID 30 (P): ----- 0.070 ----- ----- ----- ----- RESID 31 (R): ----- 0.002 ----- ----- ----- -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: 0.321 ppm Count: 35 Average Difference: -0.082 +/- 0.315 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: 0.538 ppm Count: 27 Average Difference: -0.011 +/- 0.548 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.424 -0.069 RESID 3 (L): HA 4.406 4.406 4.652 -0.246 RESID 3 (L): H 8.341 8.341 7.722 0.619 RESID 4 (C): HA 5.096 5.096 4.277 0.819 RESID 4 (C): H 7.946 7.946 7.884 0.062 RESID 5 (Y): HA 4.836 4.836 4.981 -0.145 RESID 5 (Y): H 8.663 8.663 8.639 0.024 RESID 6 (C): HA 5.781 5.781 5.873 -0.092 RESID 6 (C): H 8.942 8.942 9.076 -0.134 RESID 7 (R): HA 4.738 4.738 4.912 -0.174 RESID 7 (R): H 9.828 9.828 9.143 0.685 RESID 8 (K): HA 3.882 3.882 3.790 0.092 RESID 8 (K): H 8.639 8.639 8.589 0.050 RESID 9 (G): H 8.781 8.781 8.646 0.135 RESID 10 (H): HA 4.545 4.545 4.628 -0.083 RESID 10 (H): H 8.076 8.076 7.819 0.257 RESID 11 (C): HA 4.842 4.842 4.165 0.677 RESID 11 (C): H 8.854 8.854 8.322 0.532 RESID 12 (K): HA 4.340 4.340 4.377 -0.037 RESID 12 (K): H 7.967 7.967 8.320 -0.353 RESID 13 (R): HA 4.048 4.048 3.908 0.140 RESID 13 (R): H 8.470 8.470 9.092 -0.622 RESID 15 (G): H 8.385 8.385 8.209 0.176 RESID 16 (R): HA 4.701 4.701 4.472 0.229 RESID 16 (R): H 8.855 8.855 8.090 0.765 RESID 17 (V): HA 4.065 4.065 3.892 0.173 RESID 17 (V): H 8.749 8.749 8.611 0.138 RESID 18 (R): HA 4.700 4.700 4.621 0.079 RESID 18 (R): H 9.500 9.500 9.038 0.462 RESID 19 (G): H 7.821 7.821 7.896 -0.075 RESID 20 (T): HA 5.065 5.065 4.650 0.415 RESID 20 (T): H 8.608 8.608 8.224 0.384 RESID 21 (C): HA 4.874 4.874 4.849 0.025 RESID 21 (C): H 8.159 8.159 8.966 -0.807 RESID 22 (G): H 8.319 8.319 8.488 -0.169 RESID 23 (I): HA 4.028 4.028 3.992 0.036 RESID 23 (I): H 8.145 8.145 8.108 0.037 RESID 24 (R): HA 3.991 3.991 3.984 0.007 RESID 24 (R): H 8.457 8.457 8.441 0.016 RESID 25 (F): HA 4.904 4.904 5.096 -0.192 RESID 25 (F): H 7.854 7.854 7.750 0.104 RESID 26 (L): HA 4.635 4.635 4.800 -0.165 RESID 26 (L): H 8.983 8.983 9.099 -0.116 RESID 27 (Y): HA 4.959 4.959 5.069 -0.110 RESID 27 (Y): H 8.222 8.222 8.981 -0.759 RESID 28 (C): HA 4.979 4.979 5.041 -0.062 RESID 28 (C): H 8.768 8.768 8.709 0.059 RESID 29 (C): HA 5.059 5.059 4.464 0.595 RESID 29 (C): H 8.878 8.878 8.931 -0.053 RESID 30 (P): HA 4.716 4.716 4.275 0.441 RESID 31 (R): HA 4.103 4.103 4.473 -0.370 RESID 31 (R): H 8.429 8.429 8.294 0.135 N HA C CA CB H RESID 3 (L): ----- -0.246 ----- ----- ----- 0.619 RESID 4 (C): ----- 0.819 ----- ----- ----- 0.062 RESID 5 (Y): ----- -0.145 ----- ----- ----- 0.024 RESID 6 (C): ----- -0.092 ----- ----- ----- -0.134 RESID 7 (R): ----- -0.174 ----- ----- ----- 0.685 RESID 8 (K): ----- 0.092 ----- ----- ----- 0.050 RESID 9 (G): ----- ----- ----- ----- ----- 0.135 RESID 10 (H): ----- -0.083 ----- ----- ----- 0.257 RESID 11 (C): ----- 0.677 ----- ----- ----- 0.532 RESID 12 (K): ----- -0.037 ----- ----- ----- -0.353 RESID 13 (R): ----- 0.140 ----- ----- ----- -0.622 RESID 15 (G): ----- ----- ----- ----- ----- 0.176 RESID 16 (R): ----- 0.229 ----- ----- ----- 0.765 RESID 17 (V): ----- 0.173 ----- ----- ----- 0.138 RESID 18 (R): ----- 0.079 ----- ----- ----- 0.462 RESID 19 (G): ----- ----- ----- ----- ----- -0.075 RESID 20 (T): ----- 0.415 ----- ----- ----- 0.384 RESID 21 (C): ----- 0.025 ----- ----- ----- -0.807 RESID 22 (G): ----- ----- ----- ----- ----- -0.169 RESID 23 (I): ----- 0.036 ----- ----- ----- 0.037 RESID 24 (R): ----- 0.007 ----- ----- ----- 0.016 RESID 25 (F): ----- -0.192 ----- ----- ----- 0.104 RESID 26 (L): ----- -0.165 ----- ----- ----- -0.116 RESID 27 (Y): ----- -0.110 ----- ----- ----- -0.759 RESID 28 (C): ----- -0.062 ----- ----- ----- 0.059 RESID 29 (C): ----- 0.595 ----- ----- ----- -0.053 RESID 30 (P): ----- 0.441 ----- ----- ----- ----- RESID 31 (R): ----- -0.370 ----- ----- ----- 0.135 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 35 Average Difference: -0.111 +/- 0.329 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: 0.388 ppm Count: 27 Average Difference: -0.057 +/- 0.391 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.446 -0.091 RESID 3 (L): HA 4.406 4.406 4.645 -0.239 RESID 3 (L): H 8.341 8.341 8.424 -0.083 RESID 4 (C): HA 5.096 5.096 4.136 0.960 RESID 4 (C): H 7.946 7.946 7.442 0.504 RESID 5 (Y): HA 4.836 4.836 4.892 -0.056 RESID 5 (Y): H 8.663 8.663 8.376 0.287 RESID 6 (C): HA 5.781 5.781 5.129 0.652 RESID 6 (C): H 8.942 8.942 9.214 -0.272 RESID 7 (R): HA 4.738 4.738 4.678 0.060 RESID 7 (R): H 9.828 9.828 9.326 0.502 RESID 8 (K): HA 3.882 3.882 3.853 0.029 RESID 8 (K): H 8.639 8.639 8.766 -0.127 RESID 9 (G): H 8.781 8.781 8.048 0.733 RESID 10 (H): HA 4.545 4.545 4.707 -0.162 RESID 10 (H): H 8.076 8.076 7.591 0.485 RESID 11 (C): HA 4.842 4.842 4.400 0.442 RESID 11 (C): H 8.854 8.854 8.618 0.236 RESID 12 (K): HA 4.340 4.340 4.426 -0.086 RESID 12 (K): H 7.967 7.967 8.556 -0.589 RESID 13 (R): HA 4.048 4.048 3.984 0.064 RESID 13 (R): H 8.470 8.470 9.349 -0.879 RESID 15 (G): H 8.385 8.385 7.584 0.801 RESID 16 (R): HA 4.701 4.701 4.470 0.231 RESID 16 (R): H 8.855 8.855 7.949 0.906 RESID 17 (V): HA 4.065 4.065 3.757 0.308 RESID 17 (V): H 8.749 8.749 8.733 0.016 RESID 18 (R): HA 4.700 4.700 4.660 0.040 RESID 18 (R): H 9.500 9.500 9.074 0.426 RESID 19 (G): H 7.821 7.821 7.929 -0.108 RESID 20 (T): HA 5.065 5.065 5.097 -0.032 RESID 20 (T): H 8.608 8.608 8.260 0.348 RESID 21 (C): HA 4.874 4.874 4.966 -0.092 RESID 21 (C): H 8.159 8.159 9.003 -0.844 RESID 22 (G): H 8.319 8.319 7.649 0.670 RESID 23 (I): HA 4.028 4.028 4.081 -0.053 RESID 23 (I): H 8.145 8.145 8.360 -0.215 RESID 24 (R): HA 3.991 3.991 4.029 -0.038 RESID 24 (R): H 8.457 8.457 8.548 -0.091 RESID 25 (F): HA 4.904 4.904 4.721 0.183 RESID 25 (F): H 7.854 7.854 7.679 0.175 RESID 26 (L): HA 4.635 4.635 4.808 -0.173 RESID 26 (L): H 8.983 8.983 9.279 -0.296 RESID 27 (Y): HA 4.959 4.959 5.299 -0.340 RESID 27 (Y): H 8.222 8.222 9.287 -1.065 RESID 28 (C): HA 4.979 4.979 5.017 -0.038 RESID 28 (C): H 8.768 8.768 8.740 0.028 RESID 29 (C): HA 5.059 5.059 4.530 0.529 RESID 29 (C): H 8.878 8.878 8.684 0.194 RESID 30 (P): HA 4.716 4.716 4.500 0.216 RESID 31 (R): HA 4.103 4.103 4.491 -0.388 RESID 31 (R): H 8.429 8.429 8.745 -0.316 N HA C CA CB H RESID 3 (L): ----- -0.239 ----- ----- ----- -0.083 RESID 4 (C): ----- 0.960 ----- ----- ----- 0.504 RESID 5 (Y): ----- -0.056 ----- ----- ----- 0.287 RESID 6 (C): ----- 0.652 ----- ----- ----- -0.272 RESID 7 (R): ----- 0.060 ----- ----- ----- 0.502 RESID 8 (K): ----- 0.029 ----- ----- ----- -0.127 RESID 9 (G): ----- ----- ----- ----- ----- 0.733 RESID 10 (H): ----- -0.162 ----- ----- ----- 0.485 RESID 11 (C): ----- 0.442 ----- ----- ----- 0.236 RESID 12 (K): ----- -0.086 ----- ----- ----- -0.589 RESID 13 (R): ----- 0.064 ----- ----- ----- -0.879 RESID 15 (G): ----- ----- ----- ----- ----- 0.801 RESID 16 (R): ----- 0.231 ----- ----- ----- 0.906 RESID 17 (V): ----- 0.308 ----- ----- ----- 0.016 RESID 18 (R): ----- 0.040 ----- ----- ----- 0.426 RESID 19 (G): ----- ----- ----- ----- ----- -0.108 RESID 20 (T): ----- -0.032 ----- ----- ----- 0.348 RESID 21 (C): ----- -0.092 ----- ----- ----- -0.844 RESID 22 (G): ----- ----- ----- ----- ----- 0.670 RESID 23 (I): ----- -0.053 ----- ----- ----- -0.215 RESID 24 (R): ----- -0.038 ----- ----- ----- -0.091 RESID 25 (F): ----- 0.183 ----- ----- ----- 0.175 RESID 26 (L): ----- -0.173 ----- ----- ----- -0.296 RESID 27 (Y): ----- -0.340 ----- ----- ----- -1.065 RESID 28 (C): ----- -0.038 ----- ----- ----- 0.028 RESID 29 (C): ----- 0.529 ----- ----- ----- 0.194 RESID 30 (P): ----- 0.216 ----- ----- ----- ----- RESID 31 (R): ----- -0.388 ----- ----- ----- -0.316 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: 35 Average Difference: -0.098 +/- 0.328 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: 0.510 ppm Count: 27 Average Difference: -0.053 +/- 0.517 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.093 0.262 RESID 3 (L): HA 4.406 4.406 4.301 0.105 RESID 3 (L): H 8.341 8.341 7.932 0.409 RESID 4 (C): HA 5.096 5.096 3.962 1.133 RESID 4 (C): H 7.946 7.946 8.691 -0.745 RESID 5 (Y): HA 4.836 4.836 4.859 -0.023 RESID 5 (Y): H 8.663 8.663 8.068 0.595 RESID 6 (C): HA 5.781 5.781 5.249 0.532 RESID 6 (C): H 8.942 8.942 9.096 -0.154 RESID 7 (R): HA 4.738 4.738 4.778 -0.040 RESID 7 (R): H 9.828 9.828 9.319 0.509 RESID 8 (K): HA 3.882 3.882 3.820 0.062 RESID 8 (K): H 8.639 8.639 8.688 -0.049 RESID 9 (G): H 8.781 8.781 8.712 0.069 RESID 10 (H): HA 4.545 4.545 4.831 -0.286 RESID 10 (H): H 8.076 8.076 7.736 0.340 RESID 11 (C): HA 4.842 4.842 4.602 0.240 RESID 11 (C): H 8.854 8.854 8.288 0.566 RESID 12 (K): HA 4.340 4.340 4.357 -0.017 RESID 12 (K): H 7.967 7.967 7.945 0.022 RESID 13 (R): HA 4.048 4.048 4.402 -0.354 RESID 13 (R): H 8.470 8.470 8.208 0.262 RESID 15 (G): H 8.385 8.385 8.649 -0.264 RESID 16 (R): HA 4.701 4.701 4.591 0.110 RESID 16 (R): H 8.855 8.855 8.111 0.744 RESID 17 (V): HA 4.065 4.065 3.828 0.237 RESID 17 (V): H 8.749 8.749 8.135 0.614 RESID 18 (R): HA 4.700 4.700 4.545 0.155 RESID 18 (R): H 9.500 9.500 8.907 0.593 RESID 19 (G): H 7.821 7.821 7.745 0.076 RESID 20 (T): HA 5.065 5.065 4.675 0.390 RESID 20 (T): H 8.608 8.608 8.229 0.379 RESID 21 (C): HA 4.874 4.874 4.662 0.212 RESID 21 (C): H 8.159 8.159 8.783 -0.624 RESID 22 (G): H 8.319 8.319 8.667 -0.348 RESID 23 (I): HA 4.028 4.028 4.523 -0.495 RESID 23 (I): H 8.145 8.145 8.207 -0.062 RESID 24 (R): HA 3.991 3.991 4.511 -0.520 RESID 24 (R): H 8.457 8.457 7.832 0.625 RESID 25 (F): HA 4.904 4.904 4.745 0.159 RESID 25 (F): H 7.854 7.854 8.180 -0.326 RESID 26 (L): HA 4.635 4.635 4.580 0.055 RESID 26 (L): H 8.983 8.983 9.354 -0.371 RESID 27 (Y): HA 4.959 4.959 5.173 -0.214 RESID 27 (Y): H 8.222 8.222 9.107 -0.885 RESID 28 (C): HA 4.979 4.979 4.885 0.094 RESID 28 (C): H 8.768 8.768 8.417 0.351 RESID 29 (C): HA 5.059 5.059 4.426 0.633 RESID 29 (C): H 8.878 8.878 8.601 0.277 RESID 30 (P): HA 4.716 4.716 4.448 0.268 RESID 31 (R): HA 4.103 4.103 4.453 -0.350 RESID 31 (R): H 8.429 8.429 8.111 0.318 N HA C CA CB H RESID 3 (L): ----- 0.105 ----- ----- ----- 0.409 RESID 4 (C): ----- 1.133 ----- ----- ----- -0.745 RESID 5 (Y): ----- -0.023 ----- ----- ----- 0.595 RESID 6 (C): ----- 0.532 ----- ----- ----- -0.154 RESID 7 (R): ----- -0.040 ----- ----- ----- 0.509 RESID 8 (K): ----- 0.062 ----- ----- ----- -0.049 RESID 9 (G): ----- ----- ----- ----- ----- 0.069 RESID 10 (H): ----- -0.286 ----- ----- ----- 0.340 RESID 11 (C): ----- 0.240 ----- ----- ----- 0.566 RESID 12 (K): ----- -0.017 ----- ----- ----- 0.022 RESID 13 (R): ----- -0.354 ----- ----- ----- 0.262 RESID 15 (G): ----- ----- ----- ----- ----- -0.264 RESID 16 (R): ----- 0.110 ----- ----- ----- 0.744 RESID 17 (V): ----- 0.237 ----- ----- ----- 0.614 RESID 18 (R): ----- 0.155 ----- ----- ----- 0.593 RESID 19 (G): ----- ----- ----- ----- ----- 0.076 RESID 20 (T): ----- 0.390 ----- ----- ----- 0.379 RESID 21 (C): ----- 0.212 ----- ----- ----- -0.624 RESID 22 (G): ----- ----- ----- ----- ----- -0.348 RESID 23 (I): ----- -0.495 ----- ----- ----- -0.062 RESID 24 (R): ----- -0.520 ----- ----- ----- 0.625 RESID 25 (F): ----- 0.159 ----- ----- ----- -0.326 RESID 26 (L): ----- 0.055 ----- ----- ----- -0.371 RESID 27 (Y): ----- -0.214 ----- ----- ----- -0.885 RESID 28 (C): ----- 0.094 ----- ----- ----- 0.351 RESID 29 (C): ----- 0.633 ----- ----- ----- 0.277 RESID 30 (P): ----- 0.268 ----- ----- ----- ----- RESID 31 (R): ----- -0.350 ----- ----- ----- 0.318 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 35 Average Difference: -0.099 +/- 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: 0.456 ppm Count: 27 Average Difference: -0.108 +/- 0.451 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.835 -0.480 RESID 3 (L): HA 4.406 4.406 4.717 -0.311 RESID 3 (L): H 8.341 8.341 8.276 0.065 RESID 4 (C): HA 5.096 5.096 4.196 0.900 RESID 4 (C): H 7.946 7.946 8.566 -0.620 RESID 5 (Y): HA 4.836 4.836 4.948 -0.112 RESID 5 (Y): H 8.663 8.663 8.686 -0.023 RESID 6 (C): HA 5.781 5.781 5.402 0.379 RESID 6 (C): H 8.942 8.942 9.101 -0.159 RESID 7 (R): HA 4.738 4.738 4.786 -0.048 RESID 7 (R): H 9.828 9.828 9.351 0.477 RESID 8 (K): HA 3.882 3.882 3.788 0.094 RESID 8 (K): H 8.639 8.639 8.765 -0.126 RESID 9 (G): H 8.781 8.781 7.560 1.221 RESID 10 (H): HA 4.545 4.545 4.726 -0.181 RESID 10 (H): H 8.076 8.076 8.525 -0.449 RESID 11 (C): HA 4.842 4.842 4.207 0.635 RESID 11 (C): H 8.854 8.854 7.920 0.934 RESID 12 (K): HA 4.340 4.340 4.418 -0.078 RESID 12 (K): H 7.967 7.967 8.249 -0.282 RESID 13 (R): HA 4.048 4.048 4.015 0.033 RESID 13 (R): H 8.470 8.470 8.932 -0.462 RESID 15 (G): H 8.385 8.385 8.799 -0.414 RESID 16 (R): HA 4.701 4.701 4.402 0.299 RESID 16 (R): H 8.855 8.855 8.103 0.752 RESID 17 (V): HA 4.065 4.065 3.902 0.163 RESID 17 (V): H 8.749 8.749 7.863 0.886 RESID 18 (R): HA 4.700 4.700 4.609 0.090 RESID 18 (R): H 9.500 9.500 9.140 0.360 RESID 19 (G): H 7.821 7.821 7.929 -0.108 RESID 20 (T): HA 5.065 5.065 4.746 0.319 RESID 20 (T): H 8.608 8.608 8.237 0.371 RESID 21 (C): HA 4.874 4.874 4.647 0.227 RESID 21 (C): H 8.159 8.159 8.862 -0.703 RESID 22 (G): H 8.319 8.319 7.956 0.363 RESID 23 (I): HA 4.028 4.028 4.085 -0.057 RESID 23 (I): H 8.145 8.145 8.457 -0.312 RESID 24 (R): HA 3.991 3.991 3.963 0.028 RESID 24 (R): H 8.457 8.457 8.754 -0.297 RESID 25 (F): HA 4.904 4.904 4.755 0.149 RESID 25 (F): H 7.854 7.854 7.763 0.091 RESID 26 (L): HA 4.635 4.635 4.791 -0.156 RESID 26 (L): H 8.983 8.983 9.073 -0.090 RESID 27 (Y): HA 4.959 4.959 4.966 -0.007 RESID 27 (Y): H 8.222 8.222 9.222 -1.000 RESID 28 (C): HA 4.979 4.979 5.054 -0.075 RESID 28 (C): H 8.768 8.768 8.641 0.127 RESID 29 (C): HA 5.059 5.059 4.435 0.624 RESID 29 (C): H 8.878 8.878 8.579 0.299 RESID 30 (P): HA 4.716 4.716 4.498 0.218 RESID 31 (R): HA 4.103 4.103 4.383 -0.280 RESID 31 (R): H 8.429 8.429 8.400 0.029 N HA C CA CB H RESID 3 (L): ----- -0.311 ----- ----- ----- 0.065 RESID 4 (C): ----- 0.900 ----- ----- ----- -0.620 RESID 5 (Y): ----- -0.112 ----- ----- ----- -0.023 RESID 6 (C): ----- 0.379 ----- ----- ----- -0.159 RESID 7 (R): ----- -0.048 ----- ----- ----- 0.477 RESID 8 (K): ----- 0.094 ----- ----- ----- -0.126 RESID 9 (G): ----- ----- ----- ----- ----- 1.221 RESID 10 (H): ----- -0.181 ----- ----- ----- -0.449 RESID 11 (C): ----- 0.635 ----- ----- ----- 0.934 RESID 12 (K): ----- -0.078 ----- ----- ----- -0.282 RESID 13 (R): ----- 0.033 ----- ----- ----- -0.462 RESID 15 (G): ----- ----- ----- ----- ----- -0.414 RESID 16 (R): ----- 0.299 ----- ----- ----- 0.752 RESID 17 (V): ----- 0.163 ----- ----- ----- 0.886 RESID 18 (R): ----- 0.090 ----- ----- ----- 0.360 RESID 19 (G): ----- ----- ----- ----- ----- -0.108 RESID 20 (T): ----- 0.319 ----- ----- ----- 0.371 RESID 21 (C): ----- 0.227 ----- ----- ----- -0.703 RESID 22 (G): ----- ----- ----- ----- ----- 0.363 RESID 23 (I): ----- -0.057 ----- ----- ----- -0.312 RESID 24 (R): ----- 0.028 ----- ----- ----- -0.297 RESID 25 (F): ----- 0.149 ----- ----- ----- 0.091 RESID 26 (L): ----- -0.156 ----- ----- ----- -0.090 RESID 27 (Y): ----- -0.007 ----- ----- ----- -1.000 RESID 28 (C): ----- -0.075 ----- ----- ----- 0.127 RESID 29 (C): ----- 0.624 ----- ----- ----- 0.299 RESID 30 (P): ----- 0.218 ----- ----- ----- ----- RESID 31 (R): ----- -0.280 ----- ----- ----- 0.029 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: 35 Average Difference: -0.096 +/- 0.321 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: 0.518 ppm Count: 27 Average Difference: -0.034 +/- 0.527 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.355 4.355 4.554 -0.199 RESID 3 (L): HA 4.406 4.406 4.562 -0.156 RESID 3 (L): H 8.341 8.341 7.508 0.833 RESID 4 (C): HA 5.096 5.096 4.063 1.033 RESID 4 (C): H 7.946 7.946 7.935 0.011 RESID 5 (Y): HA 4.836 4.836 4.713 0.123 RESID 5 (Y): H 8.663 8.663 8.060 0.603 RESID 6 (C): HA 5.781 5.781 5.584 0.197 RESID 6 (C): H 8.942 8.942 8.969 -0.027 RESID 7 (R): HA 4.738 4.738 4.907 -0.169 RESID 7 (R): H 9.828 9.828 8.962 0.866 RESID 8 (K): HA 3.882 3.882 3.733 0.149 RESID 8 (K): H 8.639 8.639 8.402 0.237 RESID 9 (G): H 8.781 8.781 7.649 1.132 RESID 10 (H): HA 4.545 4.545 4.403 0.142 RESID 10 (H): H 8.076 8.076 8.707 -0.631 RESID 11 (C): HA 4.842 4.842 4.365 0.477 RESID 11 (C): H 8.854 8.854 8.680 0.174 RESID 12 (K): HA 4.340 4.340 4.407 -0.067 RESID 12 (K): H 7.967 7.967 8.890 -0.923 RESID 13 (R): HA 4.048 4.048 4.490 -0.442 RESID 13 (R): H 8.470 8.470 7.927 0.543 RESID 15 (G): H 8.385 8.385 8.645 -0.260 RESID 16 (R): HA 4.701 4.701 4.479 0.222 RESID 16 (R): H 8.855 8.855 8.230 0.625 RESID 17 (V): HA 4.065 4.065 4.135 -0.070 RESID 17 (V): H 8.749 8.749 7.890 0.859 RESID 18 (R): HA 4.700 4.700 4.711 -0.011 RESID 18 (R): H 9.500 9.500 9.110 0.390 RESID 19 (G): H 7.821 7.821 7.735 0.086 RESID 20 (T): HA 5.065 5.065 4.684 0.381 RESID 20 (T): H 8.608 8.608 8.171 0.437 RESID 21 (C): HA 4.874 4.874 4.954 -0.080 RESID 21 (C): H 8.159 8.159 8.930 -0.771 RESID 22 (G): H 8.319 8.319 8.473 -0.154 RESID 23 (I): HA 4.028 4.028 3.994 0.034 RESID 23 (I): H 8.145 8.145 8.064 0.081 RESID 24 (R): HA 3.991 3.991 4.075 -0.084 RESID 24 (R): H 8.457 8.457 8.631 -0.174 RESID 25 (F): HA 4.904 4.904 5.053 -0.149 RESID 25 (F): H 7.854 7.854 7.892 -0.038 RESID 26 (L): HA 4.635 4.635 4.741 -0.106 RESID 26 (L): H 8.983 8.983 9.438 -0.455 RESID 27 (Y): HA 4.959 4.959 5.015 -0.056 RESID 27 (Y): H 8.222 8.222 8.712 -0.490 RESID 28 (C): HA 4.979 4.979 4.966 0.013 RESID 28 (C): H 8.768 8.768 8.482 0.286 RESID 29 (C): HA 5.059 5.059 4.295 0.764 RESID 29 (C): H 8.878 8.878 8.268 0.610 RESID 30 (P): HA 4.716 4.716 4.477 0.239 RESID 31 (R): HA 4.103 4.103 4.549 -0.446 RESID 31 (R): H 8.429 8.429 7.976 0.453 N HA C CA CB H RESID 3 (L): ----- -0.156 ----- ----- ----- 0.833 RESID 4 (C): ----- 1.033 ----- ----- ----- 0.011 RESID 5 (Y): ----- 0.123 ----- ----- ----- 0.603 RESID 6 (C): ----- 0.197 ----- ----- ----- -0.027 RESID 7 (R): ----- -0.169 ----- ----- ----- 0.866 RESID 8 (K): ----- 0.149 ----- ----- ----- 0.237 RESID 9 (G): ----- ----- ----- ----- ----- 1.132 RESID 10 (H): ----- 0.142 ----- ----- ----- -0.631 RESID 11 (C): ----- 0.477 ----- ----- ----- 0.174 RESID 12 (K): ----- -0.067 ----- ----- ----- -0.923 RESID 13 (R): ----- -0.442 ----- ----- ----- 0.543 RESID 15 (G): ----- ----- ----- ----- ----- -0.260 RESID 16 (R): ----- 0.222 ----- ----- ----- 0.625 RESID 17 (V): ----- -0.070 ----- ----- ----- 0.859 RESID 18 (R): ----- -0.011 ----- ----- ----- 0.390 RESID 19 (G): ----- ----- ----- ----- ----- 0.086 RESID 20 (T): ----- 0.381 ----- ----- ----- 0.437 RESID 21 (C): ----- -0.080 ----- ----- ----- -0.771 RESID 22 (G): ----- ----- ----- ----- ----- -0.154 RESID 23 (I): ----- 0.034 ----- ----- ----- 0.081 RESID 24 (R): ----- -0.084 ----- ----- ----- -0.174 RESID 25 (F): ----- -0.149 ----- ----- ----- -0.038 RESID 26 (L): ----- -0.106 ----- ----- ----- -0.455 RESID 27 (Y): ----- -0.056 ----- ----- ----- -0.490 RESID 28 (C): ----- 0.013 ----- ----- ----- 0.286 RESID 29 (C): ----- 0.764 ----- ----- ----- 0.610 RESID 30 (P): ----- 0.239 ----- ----- ----- ----- RESID 31 (R): ----- -0.446 ----- ----- ----- 0.453 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 35 Average Difference: -0.057 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 27 Average Difference: -0.159 +/- 0.532 ppm