For BMRB entry 19658: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.650 -0.540 RESID 2 (I): H 8.650 8.650 8.876 -0.226 RESID 3 (G): H 8.540 8.540 8.035 0.505 RESID 4 (G): H 7.970 7.970 8.405 -0.435 RESID 5 (V): HA 3.890 3.890 4.296 -0.406 RESID 5 (V): H 7.810 7.810 7.805 0.005 RESID 6 (L): HA 4.090 4.090 4.394 -0.304 RESID 6 (L): H 8.290 8.290 7.860 0.430 RESID 7 (L): HA 4.080 4.080 4.145 -0.065 RESID 7 (L): H 8.050 8.050 8.092 -0.042 RESID 8 (S): HA 4.220 4.220 4.447 -0.227 RESID 8 (S): H 7.970 7.970 7.774 0.197 RESID 9 (A): HA 4.090 4.090 4.113 -0.023 RESID 9 (A): H 8.450 8.450 8.099 0.351 RESID 10 (G): H 8.790 8.790 7.397 1.393 RESID 11 (K): HA 3.890 3.890 3.948 -0.058 RESID 11 (K): H 8.420 8.420 7.796 0.624 RESID 12 (A): HA 4.220 4.220 4.240 -0.020 RESID 12 (A): H 8.420 8.420 7.969 0.451 RESID 13 (A): HA 4.150 4.150 4.126 0.024 RESID 13 (A): H 7.750 7.750 7.398 0.352 RESID 14 (L): HA 4.080 4.080 3.947 0.133 RESID 14 (L): H 8.210 8.210 7.997 0.213 RESID 15 (K): HA 3.950 3.950 4.307 -0.357 RESID 15 (K): H 8.170 8.170 7.509 0.661 RESID 16 (G): H 8.280 8.280 8.395 -0.115 RESID 17 (L): HA 3.990 3.990 4.232 -0.242 RESID 17 (L): H 8.540 8.540 7.871 0.669 RESID 18 (A): HA 3.970 3.970 4.003 -0.033 RESID 18 (A): H 8.420 8.420 8.058 0.362 RESID 19 (K): HA 4.040 4.040 4.094 -0.054 RESID 19 (K): H 7.820 7.820 8.323 -0.503 RESID 20 (V): HA 3.830 3.830 4.177 -0.347 RESID 20 (V): H 7.930 7.930 7.247 0.683 RESID 21 (L): HA 4.120 4.120 3.819 0.301 RESID 21 (L): H 8.460 8.460 8.092 0.368 RESID 22 (A): HA 4.100 4.100 4.138 -0.038 RESID 22 (A): H 8.540 8.540 7.857 0.683 RESID 23 (E): HA 4.090 4.090 4.236 -0.146 RESID 23 (E): H 8.020 8.020 7.616 0.404 RESID 24 (K): HA 4.100 4.100 4.303 -0.203 RESID 24 (K): H 8.110 8.110 8.333 -0.223 RESID 25 (Y): HA 4.350 4.350 4.484 -0.134 RESID 25 (Y): H 8.310 8.310 8.240 0.070 RESID 26 (A): HA 4.200 4.200 4.180 0.020 RESID 26 (A): H 8.160 8.160 8.473 -0.313 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.505 RESID 4 (G): ----- ----- ----- ----- ----- -0.435 RESID 5 (V): ----- -0.406 ----- ----- ----- 0.005 RESID 6 (L): ----- -0.304 ----- ----- ----- 0.430 RESID 7 (L): ----- -0.065 ----- ----- ----- -0.042 RESID 8 (S): ----- -0.227 ----- ----- ----- 0.197 RESID 9 (A): ----- -0.023 ----- ----- ----- 0.351 RESID 10 (G): ----- ----- ----- ----- ----- 1.393 RESID 11 (K): ----- -0.058 ----- ----- ----- 0.624 RESID 12 (A): ----- -0.020 ----- ----- ----- 0.451 RESID 13 (A): ----- 0.024 ----- ----- ----- 0.352 RESID 14 (L): ----- 0.133 ----- ----- ----- 0.213 RESID 15 (K): ----- -0.357 ----- ----- ----- 0.661 RESID 16 (G): ----- ----- ----- ----- ----- -0.115 RESID 17 (L): ----- -0.242 ----- ----- ----- 0.669 RESID 18 (A): ----- -0.033 ----- ----- ----- 0.362 RESID 19 (K): ----- -0.054 ----- ----- ----- -0.503 RESID 20 (V): ----- -0.347 ----- ----- ----- 0.683 RESID 21 (L): ----- 0.301 ----- ----- ----- 0.368 RESID 22 (A): ----- -0.038 ----- ----- ----- 0.683 RESID 23 (E): ----- -0.146 ----- ----- ----- 0.404 RESID 24 (K): ----- -0.203 ----- ----- ----- -0.223 RESID 25 (Y): ----- -0.134 ----- ----- ----- 0.070 RESID 26 (A): ----- 0.020 ----- ----- ----- -0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 29 Average Difference: 0.142 +/- 0.176 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: 0.499 ppm Count: 25 Average Difference: -0.263 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.325 -0.215 RESID 2 (I): H 8.650 8.650 8.461 0.189 RESID 3 (G): H 8.540 8.540 7.906 0.634 RESID 4 (G): H 7.970 7.970 8.549 -0.579 RESID 5 (V): HA 3.890 3.890 4.449 -0.559 RESID 5 (V): H 7.810 7.810 7.641 0.169 RESID 6 (L): HA 4.090 4.090 4.384 -0.294 RESID 6 (L): H 8.290 8.290 7.809 0.481 RESID 7 (L): HA 4.080 4.080 4.130 -0.050 RESID 7 (L): H 8.050 8.050 8.080 -0.030 RESID 8 (S): HA 4.220 4.220 4.480 -0.260 RESID 8 (S): H 7.970 7.970 7.767 0.203 RESID 9 (A): HA 4.090 4.090 3.959 0.131 RESID 9 (A): H 8.450 8.450 8.005 0.445 RESID 10 (G): H 8.790 8.790 7.276 1.514 RESID 11 (K): HA 3.890 3.890 3.899 -0.009 RESID 11 (K): H 8.420 8.420 7.875 0.545 RESID 12 (A): HA 4.220 4.220 4.180 0.040 RESID 12 (A): H 8.420 8.420 8.223 0.197 RESID 13 (A): HA 4.150 4.150 4.083 0.067 RESID 13 (A): H 7.750 7.750 7.736 0.014 RESID 14 (L): HA 4.080 4.080 4.013 0.067 RESID 14 (L): H 8.210 8.210 8.078 0.132 RESID 15 (K): HA 3.950 3.950 4.255 -0.305 RESID 15 (K): H 8.170 8.170 7.328 0.842 RESID 16 (G): H 8.280 8.280 8.586 -0.306 RESID 17 (L): HA 3.990 3.990 4.253 -0.263 RESID 17 (L): H 8.540 8.540 7.938 0.602 RESID 18 (A): HA 3.970 3.970 3.914 0.056 RESID 18 (A): H 8.420 8.420 8.330 0.090 RESID 19 (K): HA 4.040 4.040 4.061 -0.021 RESID 19 (K): H 7.820 7.820 8.214 -0.394 RESID 20 (V): HA 3.830 3.830 4.150 -0.320 RESID 20 (V): H 7.930 7.930 7.431 0.499 RESID 21 (L): HA 4.120 4.120 3.758 0.362 RESID 21 (L): H 8.460 8.460 8.432 0.028 RESID 22 (A): HA 4.100 4.100 4.072 0.028 RESID 22 (A): H 8.540 8.540 7.842 0.698 RESID 23 (E): HA 4.090 4.090 4.278 -0.188 RESID 23 (E): H 8.020 8.020 7.676 0.344 RESID 24 (K): HA 4.100 4.100 4.317 -0.217 RESID 24 (K): H 8.110 8.110 8.327 -0.217 RESID 25 (Y): HA 4.350 4.350 4.434 -0.084 RESID 25 (Y): H 8.310 8.310 8.179 0.131 RESID 26 (A): HA 4.200 4.200 4.197 0.003 RESID 26 (A): H 8.160 8.160 8.423 -0.263 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.634 RESID 4 (G): ----- ----- ----- ----- ----- -0.579 RESID 5 (V): ----- -0.559 ----- ----- ----- 0.169 RESID 6 (L): ----- -0.294 ----- ----- ----- 0.481 RESID 7 (L): ----- -0.050 ----- ----- ----- -0.030 RESID 8 (S): ----- -0.260 ----- ----- ----- 0.203 RESID 9 (A): ----- 0.131 ----- ----- ----- 0.445 RESID 10 (G): ----- ----- ----- ----- ----- 1.514 RESID 11 (K): ----- -0.009 ----- ----- ----- 0.545 RESID 12 (A): ----- 0.040 ----- ----- ----- 0.197 RESID 13 (A): ----- 0.067 ----- ----- ----- 0.014 RESID 14 (L): ----- 0.067 ----- ----- ----- 0.132 RESID 15 (K): ----- -0.305 ----- ----- ----- 0.842 RESID 16 (G): ----- ----- ----- ----- ----- -0.306 RESID 17 (L): ----- -0.263 ----- ----- ----- 0.602 RESID 18 (A): ----- 0.056 ----- ----- ----- 0.090 RESID 19 (K): ----- -0.021 ----- ----- ----- -0.394 RESID 20 (V): ----- -0.320 ----- ----- ----- 0.499 RESID 21 (L): ----- 0.362 ----- ----- ----- 0.028 RESID 22 (A): ----- 0.028 ----- ----- ----- 0.698 RESID 23 (E): ----- -0.188 ----- ----- ----- 0.344 RESID 24 (K): ----- -0.217 ----- ----- ----- -0.217 RESID 25 (Y): ----- -0.084 ----- ----- ----- 0.131 RESID 26 (A): ----- 0.003 ----- ----- ----- -0.263 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 29 Average Difference: 0.135 +/- 0.189 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: 0.499 ppm Count: 25 Average Difference: -0.239 +/- 0.448 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.408 -0.298 RESID 2 (I): H 8.650 8.650 8.287 0.363 RESID 3 (G): H 8.540 8.540 7.801 0.739 RESID 4 (G): H 7.970 7.970 8.435 -0.465 RESID 5 (V): HA 3.890 3.890 4.319 -0.429 RESID 5 (V): H 7.810 7.810 7.898 -0.088 RESID 6 (L): HA 4.090 4.090 4.426 -0.337 RESID 6 (L): H 8.290 8.290 7.832 0.458 RESID 7 (L): HA 4.080 4.080 4.152 -0.072 RESID 7 (L): H 8.050 8.050 8.053 -0.003 RESID 8 (S): HA 4.220 4.220 4.471 -0.251 RESID 8 (S): H 7.970 7.970 7.779 0.191 RESID 9 (A): HA 4.090 4.090 4.128 -0.038 RESID 9 (A): H 8.450 8.450 8.412 0.038 RESID 10 (G): H 8.790 8.790 7.448 1.342 RESID 11 (K): HA 3.890 3.890 3.946 -0.056 RESID 11 (K): H 8.420 8.420 7.970 0.450 RESID 12 (A): HA 4.220 4.220 4.190 0.030 RESID 12 (A): H 8.420 8.420 7.932 0.488 RESID 13 (A): HA 4.150 4.150 4.112 0.038 RESID 13 (A): H 7.750 7.750 7.478 0.272 RESID 14 (L): HA 4.080 4.080 3.960 0.120 RESID 14 (L): H 8.210 8.210 7.919 0.291 RESID 15 (K): HA 3.950 3.950 4.316 -0.366 RESID 15 (K): H 8.170 8.170 7.500 0.670 RESID 16 (G): H 8.280 8.280 8.558 -0.278 RESID 17 (L): HA 3.990 3.990 4.141 -0.151 RESID 17 (L): H 8.540 8.540 7.903 0.637 RESID 18 (A): HA 3.970 3.970 3.942 0.028 RESID 18 (A): H 8.420 8.420 8.049 0.371 RESID 19 (K): HA 4.040 4.040 4.115 -0.075 RESID 19 (K): H 7.820 7.820 8.242 -0.422 RESID 20 (V): HA 3.830 3.830 4.156 -0.326 RESID 20 (V): H 7.930 7.930 7.449 0.481 RESID 21 (L): HA 4.120 4.120 3.787 0.333 RESID 21 (L): H 8.460 8.460 8.195 0.265 RESID 22 (A): HA 4.100 4.100 4.068 0.032 RESID 22 (A): H 8.540 8.540 7.857 0.683 RESID 23 (E): HA 4.090 4.090 4.243 -0.153 RESID 23 (E): H 8.020 8.020 7.586 0.434 RESID 24 (K): HA 4.100 4.100 4.303 -0.203 RESID 24 (K): H 8.110 8.110 8.269 -0.159 RESID 25 (Y): HA 4.350 4.350 4.433 -0.083 RESID 25 (Y): H 8.310 8.310 8.292 0.018 RESID 26 (A): HA 4.200 4.200 4.191 0.009 RESID 26 (A): H 8.160 8.160 8.322 -0.162 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.739 RESID 4 (G): ----- ----- ----- ----- ----- -0.465 RESID 5 (V): ----- -0.429 ----- ----- ----- -0.088 RESID 6 (L): ----- -0.337 ----- ----- ----- 0.458 RESID 7 (L): ----- -0.072 ----- ----- ----- -0.003 RESID 8 (S): ----- -0.251 ----- ----- ----- 0.191 RESID 9 (A): ----- -0.038 ----- ----- ----- 0.038 RESID 10 (G): ----- ----- ----- ----- ----- 1.342 RESID 11 (K): ----- -0.056 ----- ----- ----- 0.450 RESID 12 (A): ----- 0.030 ----- ----- ----- 0.488 RESID 13 (A): ----- 0.038 ----- ----- ----- 0.272 RESID 14 (L): ----- 0.120 ----- ----- ----- 0.291 RESID 15 (K): ----- -0.366 ----- ----- ----- 0.670 RESID 16 (G): ----- ----- ----- ----- ----- -0.278 RESID 17 (L): ----- -0.151 ----- ----- ----- 0.637 RESID 18 (A): ----- 0.028 ----- ----- ----- 0.371 RESID 19 (K): ----- -0.075 ----- ----- ----- -0.422 RESID 20 (V): ----- -0.326 ----- ----- ----- 0.481 RESID 21 (L): ----- 0.333 ----- ----- ----- 0.265 RESID 22 (A): ----- 0.032 ----- ----- ----- 0.683 RESID 23 (E): ----- -0.153 ----- ----- ----- 0.434 RESID 24 (K): ----- -0.203 ----- ----- ----- -0.159 RESID 25 (Y): ----- -0.083 ----- ----- ----- 0.018 RESID 26 (A): ----- 0.009 ----- ----- ----- -0.162 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 29 Average Difference: 0.128 +/- 0.170 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: 0.482 ppm Count: 25 Average Difference: -0.265 +/- 0.411 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.544 -0.434 RESID 2 (I): H 8.650 8.650 8.912 -0.262 RESID 3 (G): H 8.540 8.540 8.056 0.484 RESID 4 (G): H 7.970 7.970 8.467 -0.497 RESID 5 (V): HA 3.890 3.890 4.372 -0.482 RESID 5 (V): H 7.810 7.810 8.116 -0.306 RESID 6 (L): HA 4.090 4.090 4.547 -0.457 RESID 6 (L): H 8.290 8.290 7.713 0.577 RESID 7 (L): HA 4.080 4.080 4.176 -0.096 RESID 7 (L): H 8.050 8.050 7.941 0.109 RESID 8 (S): HA 4.220 4.220 4.468 -0.248 RESID 8 (S): H 7.970 7.970 8.296 -0.326 RESID 9 (A): HA 4.090 4.090 4.073 0.017 RESID 9 (A): H 8.450 8.450 7.733 0.717 RESID 10 (G): H 8.790 8.790 7.472 1.318 RESID 11 (K): HA 3.890 3.890 3.917 -0.027 RESID 11 (K): H 8.420 8.420 7.818 0.602 RESID 12 (A): HA 4.220 4.220 4.154 0.066 RESID 12 (A): H 8.420 8.420 8.195 0.225 RESID 13 (A): HA 4.150 4.150 4.108 0.042 RESID 13 (A): H 7.750 7.750 7.283 0.467 RESID 14 (L): HA 4.080 4.080 3.919 0.161 RESID 14 (L): H 8.210 8.210 8.244 -0.034 RESID 15 (K): HA 3.950 3.950 4.334 -0.384 RESID 15 (K): H 8.170 8.170 7.473 0.697 RESID 16 (G): H 8.280 8.280 8.495 -0.215 RESID 17 (L): HA 3.990 3.990 4.141 -0.151 RESID 17 (L): H 8.540 8.540 7.803 0.737 RESID 18 (A): HA 3.970 3.970 3.954 0.016 RESID 18 (A): H 8.420 8.420 8.298 0.122 RESID 19 (K): HA 4.040 4.040 4.072 -0.032 RESID 19 (K): H 7.820 7.820 8.300 -0.480 RESID 20 (V): HA 3.830 3.830 4.131 -0.301 RESID 20 (V): H 7.930 7.930 7.407 0.523 RESID 21 (L): HA 4.120 4.120 3.714 0.406 RESID 21 (L): H 8.460 8.460 8.341 0.119 RESID 22 (A): HA 4.100 4.100 4.083 0.017 RESID 22 (A): H 8.540 8.540 7.835 0.705 RESID 23 (E): HA 4.090 4.090 4.284 -0.194 RESID 23 (E): H 8.020 8.020 7.671 0.349 RESID 24 (K): HA 4.100 4.100 4.320 -0.220 RESID 24 (K): H 8.110 8.110 8.323 -0.213 RESID 25 (Y): HA 4.350 4.350 4.427 -0.077 RESID 25 (Y): H 8.310 8.310 8.196 0.114 RESID 26 (A): HA 4.200 4.200 4.196 0.004 RESID 26 (A): H 8.160 8.160 8.428 -0.268 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.484 RESID 4 (G): ----- ----- ----- ----- ----- -0.497 RESID 5 (V): ----- -0.482 ----- ----- ----- -0.306 RESID 6 (L): ----- -0.457 ----- ----- ----- 0.577 RESID 7 (L): ----- -0.096 ----- ----- ----- 0.109 RESID 8 (S): ----- -0.248 ----- ----- ----- -0.326 RESID 9 (A): ----- 0.017 ----- ----- ----- 0.717 RESID 10 (G): ----- ----- ----- ----- ----- 1.318 RESID 11 (K): ----- -0.027 ----- ----- ----- 0.602 RESID 12 (A): ----- 0.066 ----- ----- ----- 0.225 RESID 13 (A): ----- 0.042 ----- ----- ----- 0.467 RESID 14 (L): ----- 0.161 ----- ----- ----- -0.034 RESID 15 (K): ----- -0.384 ----- ----- ----- 0.697 RESID 16 (G): ----- ----- ----- ----- ----- -0.215 RESID 17 (L): ----- -0.151 ----- ----- ----- 0.737 RESID 18 (A): ----- 0.016 ----- ----- ----- 0.122 RESID 19 (K): ----- -0.032 ----- ----- ----- -0.480 RESID 20 (V): ----- -0.301 ----- ----- ----- 0.523 RESID 21 (L): ----- 0.406 ----- ----- ----- 0.119 RESID 22 (A): ----- 0.017 ----- ----- ----- 0.705 RESID 23 (E): ----- -0.194 ----- ----- ----- 0.349 RESID 24 (K): ----- -0.220 ----- ----- ----- -0.213 RESID 25 (Y): ----- -0.077 ----- ----- ----- 0.114 RESID 26 (A): ----- 0.004 ----- ----- ----- -0.268 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 29 Average Difference: 0.120 +/- 0.201 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: 0.503 ppm Count: 25 Average Difference: -0.210 +/- 0.467 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.457 -0.347 RESID 2 (I): H 8.650 8.650 8.907 -0.257 RESID 3 (G): H 8.540 8.540 8.349 0.191 RESID 4 (G): H 7.970 7.970 7.707 0.263 RESID 5 (V): HA 3.890 3.890 4.242 -0.352 RESID 5 (V): H 7.810 7.810 8.286 -0.476 RESID 6 (L): HA 4.090 4.090 4.463 -0.373 RESID 6 (L): H 8.290 8.290 7.620 0.670 RESID 7 (L): HA 4.080 4.080 4.364 -0.284 RESID 7 (L): H 8.050 8.050 8.032 0.018 RESID 8 (S): HA 4.220 4.220 4.464 -0.244 RESID 8 (S): H 7.970 7.970 8.138 -0.168 RESID 9 (A): HA 4.090 4.090 4.046 0.044 RESID 9 (A): H 8.450 8.450 8.355 0.095 RESID 10 (G): H 8.790 8.790 7.587 1.203 RESID 11 (K): HA 3.890 3.890 3.955 -0.065 RESID 11 (K): H 8.420 8.420 7.724 0.696 RESID 12 (A): HA 4.220 4.220 4.343 -0.123 RESID 12 (A): H 8.420 8.420 8.008 0.412 RESID 13 (A): HA 4.150 4.150 4.168 -0.018 RESID 13 (A): H 7.750 7.750 7.466 0.284 RESID 14 (L): HA 4.080 4.080 4.008 0.072 RESID 14 (L): H 8.210 8.210 8.260 -0.050 RESID 15 (K): HA 3.950 3.950 4.306 -0.356 RESID 15 (K): H 8.170 8.170 7.530 0.640 RESID 16 (G): H 8.280 8.280 8.578 -0.298 RESID 17 (L): HA 3.990 3.990 4.250 -0.260 RESID 17 (L): H 8.540 8.540 7.823 0.717 RESID 18 (A): HA 3.970 3.970 3.969 0.001 RESID 18 (A): H 8.420 8.420 7.845 0.575 RESID 19 (K): HA 4.040 4.040 4.133 -0.093 RESID 19 (K): H 7.820 7.820 8.371 -0.551 RESID 20 (V): HA 3.830 3.830 4.113 -0.283 RESID 20 (V): H 7.930 7.930 7.354 0.576 RESID 21 (L): HA 4.120 4.120 3.788 0.332 RESID 21 (L): H 8.460 8.460 8.155 0.305 RESID 22 (A): HA 4.100 4.100 4.080 0.020 RESID 22 (A): H 8.540 8.540 7.855 0.685 RESID 23 (E): HA 4.090 4.090 4.244 -0.154 RESID 23 (E): H 8.020 8.020 7.598 0.422 RESID 24 (K): HA 4.100 4.100 4.309 -0.209 RESID 24 (K): H 8.110 8.110 8.305 -0.195 RESID 25 (Y): HA 4.350 4.350 4.412 -0.062 RESID 25 (Y): H 8.310 8.310 8.142 0.168 RESID 26 (A): HA 4.200 4.200 4.182 0.018 RESID 26 (A): H 8.160 8.160 8.371 -0.211 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.191 RESID 4 (G): ----- ----- ----- ----- ----- 0.263 RESID 5 (V): ----- -0.352 ----- ----- ----- -0.476 RESID 6 (L): ----- -0.373 ----- ----- ----- 0.670 RESID 7 (L): ----- -0.284 ----- ----- ----- 0.018 RESID 8 (S): ----- -0.244 ----- ----- ----- -0.168 RESID 9 (A): ----- 0.044 ----- ----- ----- 0.095 RESID 10 (G): ----- ----- ----- ----- ----- 1.203 RESID 11 (K): ----- -0.065 ----- ----- ----- 0.696 RESID 12 (A): ----- -0.123 ----- ----- ----- 0.412 RESID 13 (A): ----- -0.018 ----- ----- ----- 0.284 RESID 14 (L): ----- 0.072 ----- ----- ----- -0.050 RESID 15 (K): ----- -0.356 ----- ----- ----- 0.640 RESID 16 (G): ----- ----- ----- ----- ----- -0.298 RESID 17 (L): ----- -0.260 ----- ----- ----- 0.717 RESID 18 (A): ----- 0.001 ----- ----- ----- 0.575 RESID 19 (K): ----- -0.093 ----- ----- ----- -0.551 RESID 20 (V): ----- -0.283 ----- ----- ----- 0.576 RESID 21 (L): ----- 0.332 ----- ----- ----- 0.305 RESID 22 (A): ----- 0.020 ----- ----- ----- 0.685 RESID 23 (E): ----- -0.154 ----- ----- ----- 0.422 RESID 24 (K): ----- -0.209 ----- ----- ----- -0.195 RESID 25 (Y): ----- -0.062 ----- ----- ----- 0.168 RESID 26 (A): ----- 0.018 ----- ----- ----- -0.211 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 29 Average Difference: 0.138 +/- 0.173 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: 0.486 ppm Count: 25 Average Difference: -0.229 +/- 0.437 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.384 -0.274 RESID 2 (I): H 8.650 8.650 8.424 0.226 RESID 3 (G): H 8.540 8.540 7.777 0.763 RESID 4 (G): H 7.970 7.970 8.577 -0.607 RESID 5 (V): HA 3.890 3.890 4.372 -0.482 RESID 5 (V): H 7.810 7.810 7.831 -0.021 RESID 6 (L): HA 4.090 4.090 4.418 -0.328 RESID 6 (L): H 8.290 8.290 7.642 0.648 RESID 7 (L): HA 4.080 4.080 4.131 -0.051 RESID 7 (L): H 8.050 8.050 8.004 0.046 RESID 8 (S): HA 4.220 4.220 4.461 -0.241 RESID 8 (S): H 7.970 7.970 8.021 -0.051 RESID 9 (A): HA 4.090 4.090 3.984 0.106 RESID 9 (A): H 8.450 8.450 8.398 0.052 RESID 10 (G): H 8.790 8.790 7.387 1.403 RESID 11 (K): HA 3.890 3.890 3.989 -0.099 RESID 11 (K): H 8.420 8.420 7.564 0.856 RESID 12 (A): HA 4.220 4.220 4.443 -0.223 RESID 12 (A): H 8.420 8.420 8.201 0.219 RESID 13 (A): HA 4.150 4.150 4.187 -0.037 RESID 13 (A): H 7.750 7.750 7.530 0.220 RESID 14 (L): HA 4.080 4.080 4.023 0.057 RESID 14 (L): H 8.210 8.210 7.987 0.223 RESID 15 (K): HA 3.950 3.950 4.330 -0.380 RESID 15 (K): H 8.170 8.170 7.523 0.647 RESID 16 (G): H 8.280 8.280 8.518 -0.238 RESID 17 (L): HA 3.990 3.990 4.143 -0.153 RESID 17 (L): H 8.540 8.540 7.811 0.729 RESID 18 (A): HA 3.970 3.970 3.914 0.056 RESID 18 (A): H 8.420 8.420 7.857 0.563 RESID 19 (K): HA 4.040 4.040 4.066 -0.026 RESID 19 (K): H 7.820 7.820 8.255 -0.435 RESID 20 (V): HA 3.830 3.830 4.129 -0.299 RESID 20 (V): H 7.930 7.930 7.451 0.479 RESID 21 (L): HA 4.120 4.120 3.914 0.206 RESID 21 (L): H 8.460 8.460 8.296 0.164 RESID 22 (A): HA 4.100 4.100 4.082 0.018 RESID 22 (A): H 8.540 8.540 7.846 0.694 RESID 23 (E): HA 4.090 4.090 4.228 -0.138 RESID 23 (E): H 8.020 8.020 7.591 0.429 RESID 24 (K): HA 4.100 4.100 4.297 -0.197 RESID 24 (K): H 8.110 8.110 8.159 -0.049 RESID 25 (Y): HA 4.350 4.350 4.456 -0.106 RESID 25 (Y): H 8.310 8.310 8.300 0.010 RESID 26 (A): HA 4.200 4.200 4.190 0.010 RESID 26 (A): H 8.160 8.160 8.214 -0.054 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.763 RESID 4 (G): ----- ----- ----- ----- ----- -0.607 RESID 5 (V): ----- -0.482 ----- ----- ----- -0.021 RESID 6 (L): ----- -0.328 ----- ----- ----- 0.648 RESID 7 (L): ----- -0.051 ----- ----- ----- 0.046 RESID 8 (S): ----- -0.241 ----- ----- ----- -0.051 RESID 9 (A): ----- 0.106 ----- ----- ----- 0.052 RESID 10 (G): ----- ----- ----- ----- ----- 1.403 RESID 11 (K): ----- -0.099 ----- ----- ----- 0.856 RESID 12 (A): ----- -0.223 ----- ----- ----- 0.219 RESID 13 (A): ----- -0.037 ----- ----- ----- 0.220 RESID 14 (L): ----- 0.057 ----- ----- ----- 0.223 RESID 15 (K): ----- -0.380 ----- ----- ----- 0.647 RESID 16 (G): ----- ----- ----- ----- ----- -0.238 RESID 17 (L): ----- -0.153 ----- ----- ----- 0.729 RESID 18 (A): ----- 0.056 ----- ----- ----- 0.563 RESID 19 (K): ----- -0.026 ----- ----- ----- -0.435 RESID 20 (V): ----- -0.299 ----- ----- ----- 0.479 RESID 21 (L): ----- 0.206 ----- ----- ----- 0.164 RESID 22 (A): ----- 0.018 ----- ----- ----- 0.694 RESID 23 (E): ----- -0.138 ----- ----- ----- 0.429 RESID 24 (K): ----- -0.197 ----- ----- ----- -0.049 RESID 25 (Y): ----- -0.106 ----- ----- ----- 0.010 RESID 26 (A): ----- 0.010 ----- ----- ----- -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 29 Average Difference: 0.148 +/- 0.163 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: 25 Average Difference: -0.277 +/- 0.447 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.628 -0.518 RESID 2 (I): H 8.650 8.650 8.972 -0.322 RESID 3 (G): H 8.540 8.540 8.091 0.449 RESID 4 (G): H 7.970 7.970 8.546 -0.576 RESID 5 (V): HA 3.890 3.890 4.340 -0.450 RESID 5 (V): H 7.810 7.810 7.776 0.034 RESID 6 (L): HA 4.090 4.090 4.511 -0.421 RESID 6 (L): H 8.290 8.290 7.691 0.599 RESID 7 (L): HA 4.080 4.080 4.162 -0.082 RESID 7 (L): H 8.050 8.050 8.048 0.002 RESID 8 (S): HA 4.220 4.220 4.491 -0.271 RESID 8 (S): H 7.970 7.970 7.984 -0.014 RESID 9 (A): HA 4.090 4.090 4.031 0.059 RESID 9 (A): H 8.450 8.450 8.332 0.118 RESID 10 (G): H 8.790 8.790 7.490 1.300 RESID 11 (K): HA 3.890 3.890 4.041 -0.151 RESID 11 (K): H 8.420 8.420 7.708 0.712 RESID 12 (A): HA 4.220 4.220 4.404 -0.184 RESID 12 (A): H 8.420 8.420 8.150 0.270 RESID 13 (A): HA 4.150 4.150 4.120 0.030 RESID 13 (A): H 7.750 7.750 7.520 0.230 RESID 14 (L): HA 4.080 4.080 4.112 -0.032 RESID 14 (L): H 8.210 8.210 7.883 0.327 RESID 15 (K): HA 3.950 3.950 4.351 -0.401 RESID 15 (K): H 8.170 8.170 7.559 0.611 RESID 16 (G): H 8.280 8.280 8.541 -0.261 RESID 17 (L): HA 3.990 3.990 4.140 -0.150 RESID 17 (L): H 8.540 8.540 7.783 0.757 RESID 18 (A): HA 3.970 3.970 3.903 0.067 RESID 18 (A): H 8.420 8.420 8.333 0.087 RESID 19 (K): HA 4.040 4.040 4.109 -0.069 RESID 19 (K): H 7.820 7.820 8.199 -0.379 RESID 20 (V): HA 3.830 3.830 4.129 -0.299 RESID 20 (V): H 7.930 7.930 7.418 0.512 RESID 21 (L): HA 4.120 4.120 3.840 0.280 RESID 21 (L): H 8.460 8.460 8.306 0.154 RESID 22 (A): HA 4.100 4.100 4.076 0.024 RESID 22 (A): H 8.540 8.540 7.856 0.684 RESID 23 (E): HA 4.090 4.090 4.261 -0.171 RESID 23 (E): H 8.020 8.020 7.605 0.415 RESID 24 (K): HA 4.100 4.100 4.300 -0.200 RESID 24 (K): H 8.110 8.110 8.270 -0.160 RESID 25 (Y): HA 4.350 4.350 4.514 -0.164 RESID 25 (Y): H 8.310 8.310 8.381 -0.071 RESID 26 (A): HA 4.200 4.200 4.211 -0.011 RESID 26 (A): H 8.160 8.160 8.330 -0.170 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.449 RESID 4 (G): ----- ----- ----- ----- ----- -0.576 RESID 5 (V): ----- -0.450 ----- ----- ----- 0.034 RESID 6 (L): ----- -0.421 ----- ----- ----- 0.599 RESID 7 (L): ----- -0.082 ----- ----- ----- 0.002 RESID 8 (S): ----- -0.271 ----- ----- ----- -0.014 RESID 9 (A): ----- 0.059 ----- ----- ----- 0.118 RESID 10 (G): ----- ----- ----- ----- ----- 1.300 RESID 11 (K): ----- -0.151 ----- ----- ----- 0.712 RESID 12 (A): ----- -0.184 ----- ----- ----- 0.270 RESID 13 (A): ----- 0.030 ----- ----- ----- 0.230 RESID 14 (L): ----- -0.032 ----- ----- ----- 0.327 RESID 15 (K): ----- -0.401 ----- ----- ----- 0.611 RESID 16 (G): ----- ----- ----- ----- ----- -0.261 RESID 17 (L): ----- -0.150 ----- ----- ----- 0.757 RESID 18 (A): ----- 0.067 ----- ----- ----- 0.087 RESID 19 (K): ----- -0.069 ----- ----- ----- -0.379 RESID 20 (V): ----- -0.299 ----- ----- ----- 0.512 RESID 21 (L): ----- 0.280 ----- ----- ----- 0.154 RESID 22 (A): ----- 0.024 ----- ----- ----- 0.684 RESID 23 (E): ----- -0.171 ----- ----- ----- 0.415 RESID 24 (K): ----- -0.200 ----- ----- ----- -0.160 RESID 25 (Y): ----- -0.164 ----- ----- ----- -0.071 RESID 26 (A): ----- -0.011 ----- ----- ----- -0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 29 Average Difference: 0.162 +/- 0.183 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: 0.473 ppm Count: 25 Average Difference: -0.212 +/- 0.431 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.489 -0.379 RESID 2 (I): H 8.650 8.650 8.515 0.135 RESID 3 (G): H 8.540 8.540 7.748 0.792 RESID 4 (G): H 7.970 7.970 8.466 -0.496 RESID 5 (V): HA 3.890 3.890 4.502 -0.612 RESID 5 (V): H 7.810 7.810 7.825 -0.015 RESID 6 (L): HA 4.090 4.090 4.362 -0.272 RESID 6 (L): H 8.290 8.290 7.567 0.723 RESID 7 (L): HA 4.080 4.080 4.107 -0.027 RESID 7 (L): H 8.050 8.050 8.010 0.040 RESID 8 (S): HA 4.220 4.220 4.509 -0.289 RESID 8 (S): H 7.970 7.970 7.838 0.132 RESID 9 (A): HA 4.090 4.090 3.958 0.132 RESID 9 (A): H 8.450 8.450 8.203 0.247 RESID 10 (G): H 8.790 8.790 7.272 1.518 RESID 11 (K): HA 3.890 3.890 3.853 0.037 RESID 11 (K): H 8.420 8.420 7.943 0.477 RESID 12 (A): HA 4.220 4.220 4.249 -0.029 RESID 12 (A): H 8.420 8.420 8.069 0.351 RESID 13 (A): HA 4.150 4.150 4.141 0.009 RESID 13 (A): H 7.750 7.750 7.464 0.286 RESID 14 (L): HA 4.080 4.080 4.010 0.070 RESID 14 (L): H 8.210 8.210 8.018 0.192 RESID 15 (K): HA 3.950 3.950 4.322 -0.372 RESID 15 (K): H 8.170 8.170 7.487 0.683 RESID 16 (G): H 8.280 8.280 8.665 -0.385 RESID 17 (L): HA 3.990 3.990 4.211 -0.221 RESID 17 (L): H 8.540 8.540 7.905 0.635 RESID 18 (A): HA 3.970 3.970 3.955 0.015 RESID 18 (A): H 8.420 8.420 8.038 0.382 RESID 19 (K): HA 4.040 4.040 4.120 -0.080 RESID 19 (K): H 7.820 7.820 8.396 -0.576 RESID 20 (V): HA 3.830 3.830 4.109 -0.279 RESID 20 (V): H 7.930 7.930 7.383 0.547 RESID 21 (L): HA 4.120 4.120 3.807 0.313 RESID 21 (L): H 8.460 8.460 8.219 0.241 RESID 22 (A): HA 4.100 4.100 4.090 0.010 RESID 22 (A): H 8.540 8.540 7.874 0.666 RESID 23 (E): HA 4.090 4.090 4.279 -0.189 RESID 23 (E): H 8.020 8.020 7.676 0.344 RESID 24 (K): HA 4.100 4.100 4.312 -0.212 RESID 24 (K): H 8.110 8.110 8.396 -0.286 RESID 25 (Y): HA 4.350 4.350 4.447 -0.097 RESID 25 (Y): H 8.310 8.310 8.216 0.094 RESID 26 (A): HA 4.200 4.200 4.205 -0.005 RESID 26 (A): H 8.160 8.160 8.346 -0.186 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.792 RESID 4 (G): ----- ----- ----- ----- ----- -0.496 RESID 5 (V): ----- -0.612 ----- ----- ----- -0.015 RESID 6 (L): ----- -0.272 ----- ----- ----- 0.723 RESID 7 (L): ----- -0.027 ----- ----- ----- 0.040 RESID 8 (S): ----- -0.289 ----- ----- ----- 0.132 RESID 9 (A): ----- 0.132 ----- ----- ----- 0.247 RESID 10 (G): ----- ----- ----- ----- ----- 1.518 RESID 11 (K): ----- 0.037 ----- ----- ----- 0.477 RESID 12 (A): ----- -0.029 ----- ----- ----- 0.351 RESID 13 (A): ----- 0.009 ----- ----- ----- 0.286 RESID 14 (L): ----- 0.070 ----- ----- ----- 0.192 RESID 15 (K): ----- -0.372 ----- ----- ----- 0.683 RESID 16 (G): ----- ----- ----- ----- ----- -0.385 RESID 17 (L): ----- -0.221 ----- ----- ----- 0.635 RESID 18 (A): ----- 0.015 ----- ----- ----- 0.382 RESID 19 (K): ----- -0.080 ----- ----- ----- -0.576 RESID 20 (V): ----- -0.279 ----- ----- ----- 0.547 RESID 21 (L): ----- 0.313 ----- ----- ----- 0.241 RESID 22 (A): ----- 0.010 ----- ----- ----- 0.666 RESID 23 (E): ----- -0.189 ----- ----- ----- 0.344 RESID 24 (K): ----- -0.212 ----- ----- ----- -0.286 RESID 25 (Y): ----- -0.097 ----- ----- ----- 0.094 RESID 26 (A): ----- -0.005 ----- ----- ----- -0.186 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 29 Average Difference: 0.150 +/- 0.189 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: 0.522 ppm Count: 25 Average Difference: -0.262 +/- 0.461 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.495 -0.385 RESID 2 (I): H 8.650 8.650 8.479 0.171 RESID 3 (G): H 8.540 8.540 7.765 0.775 RESID 4 (G): H 7.970 7.970 8.460 -0.490 RESID 5 (V): HA 3.890 3.890 4.172 -0.282 RESID 5 (V): H 7.810 7.810 7.536 0.274 RESID 6 (L): HA 4.090 4.090 4.347 -0.257 RESID 6 (L): H 8.290 8.290 7.571 0.719 RESID 7 (L): HA 4.080 4.080 4.148 -0.068 RESID 7 (L): H 8.050 8.050 7.910 0.140 RESID 8 (S): HA 4.220 4.220 4.514 -0.294 RESID 8 (S): H 7.970 7.970 8.114 -0.144 RESID 9 (A): HA 4.090 4.090 3.964 0.126 RESID 9 (A): H 8.450 8.450 8.247 0.203 RESID 10 (G): H 8.790 8.790 7.385 1.405 RESID 11 (K): HA 3.890 3.890 3.867 0.023 RESID 11 (K): H 8.420 8.420 8.145 0.275 RESID 12 (A): HA 4.220 4.220 4.170 0.050 RESID 12 (A): H 8.420 8.420 8.087 0.333 RESID 13 (A): HA 4.150 4.150 4.151 -0.001 RESID 13 (A): H 7.750 7.750 7.256 0.494 RESID 14 (L): HA 4.080 4.080 4.024 0.056 RESID 14 (L): H 8.210 8.210 8.061 0.149 RESID 15 (K): HA 3.950 3.950 4.322 -0.372 RESID 15 (K): H 8.170 8.170 7.391 0.779 RESID 16 (G): H 8.280 8.280 8.610 -0.330 RESID 17 (L): HA 3.990 3.990 4.230 -0.240 RESID 17 (L): H 8.540 8.540 7.923 0.617 RESID 18 (A): HA 3.970 3.970 3.964 0.006 RESID 18 (A): H 8.420 8.420 8.257 0.163 RESID 19 (K): HA 4.040 4.040 4.062 -0.022 RESID 19 (K): H 7.820 7.820 8.325 -0.505 RESID 20 (V): HA 3.830 3.830 4.180 -0.350 RESID 20 (V): H 7.930 7.930 7.305 0.625 RESID 21 (L): HA 4.120 4.120 3.760 0.360 RESID 21 (L): H 8.460 8.460 8.297 0.163 RESID 22 (A): HA 4.100 4.100 4.084 0.016 RESID 22 (A): H 8.540 8.540 7.862 0.678 RESID 23 (E): HA 4.090 4.090 4.282 -0.192 RESID 23 (E): H 8.020 8.020 7.697 0.323 RESID 24 (K): HA 4.100 4.100 4.299 -0.199 RESID 24 (K): H 8.110 8.110 8.321 -0.211 RESID 25 (Y): HA 4.350 4.350 4.417 -0.067 RESID 25 (Y): H 8.310 8.310 8.128 0.182 RESID 26 (A): HA 4.200 4.200 4.196 0.004 RESID 26 (A): H 8.160 8.160 8.427 -0.267 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.775 RESID 4 (G): ----- ----- ----- ----- ----- -0.490 RESID 5 (V): ----- -0.282 ----- ----- ----- 0.274 RESID 6 (L): ----- -0.257 ----- ----- ----- 0.719 RESID 7 (L): ----- -0.068 ----- ----- ----- 0.140 RESID 8 (S): ----- -0.294 ----- ----- ----- -0.144 RESID 9 (A): ----- 0.126 ----- ----- ----- 0.203 RESID 10 (G): ----- ----- ----- ----- ----- 1.405 RESID 11 (K): ----- 0.023 ----- ----- ----- 0.275 RESID 12 (A): ----- 0.050 ----- ----- ----- 0.333 RESID 13 (A): ----- -0.001 ----- ----- ----- 0.494 RESID 14 (L): ----- 0.056 ----- ----- ----- 0.149 RESID 15 (K): ----- -0.372 ----- ----- ----- 0.779 RESID 16 (G): ----- ----- ----- ----- ----- -0.330 RESID 17 (L): ----- -0.240 ----- ----- ----- 0.617 RESID 18 (A): ----- 0.006 ----- ----- ----- 0.163 RESID 19 (K): ----- -0.022 ----- ----- ----- -0.505 RESID 20 (V): ----- -0.350 ----- ----- ----- 0.625 RESID 21 (L): ----- 0.360 ----- ----- ----- 0.163 RESID 22 (A): ----- 0.016 ----- ----- ----- 0.678 RESID 23 (E): ----- -0.192 ----- ----- ----- 0.323 RESID 24 (K): ----- -0.199 ----- ----- ----- -0.211 RESID 25 (Y): ----- -0.067 ----- ----- ----- 0.182 RESID 26 (A): ----- 0.004 ----- ----- ----- -0.267 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 29 Average Difference: 0.131 +/- 0.176 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: 0.509 ppm Count: 25 Average Difference: -0.261 +/- 0.446 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.110 4.110 4.380 -0.270 RESID 2 (I): H 8.650 8.650 8.564 0.086 RESID 3 (G): H 8.540 8.540 7.970 0.570 RESID 4 (G): H 7.970 7.970 8.387 -0.417 RESID 5 (V): HA 3.890 3.890 4.265 -0.375 RESID 5 (V): H 7.810 7.810 7.565 0.245 RESID 6 (L): HA 4.090 4.090 4.382 -0.292 RESID 6 (L): H 8.290 8.290 7.718 0.572 RESID 7 (L): HA 4.080 4.080 4.132 -0.052 RESID 7 (L): H 8.050 8.050 8.068 -0.018 RESID 8 (S): HA 4.220 4.220 4.469 -0.249 RESID 8 (S): H 7.970 7.970 7.760 0.210 RESID 9 (A): HA 4.090 4.090 4.000 0.090 RESID 9 (A): H 8.450 8.450 8.284 0.166 RESID 10 (G): H 8.790 8.790 7.304 1.486 RESID 11 (K): HA 3.890 3.890 3.915 -0.025 RESID 11 (K): H 8.420 8.420 7.855 0.565 RESID 12 (A): HA 4.220 4.220 4.144 0.076 RESID 12 (A): H 8.420 8.420 8.333 0.087 RESID 13 (A): HA 4.150 4.150 4.134 0.016 RESID 13 (A): H 7.750 7.750 7.921 -0.171 RESID 14 (L): HA 4.080 4.080 3.964 0.116 RESID 14 (L): H 8.210 8.210 7.909 0.301 RESID 15 (K): HA 3.950 3.950 4.300 -0.350 RESID 15 (K): H 8.170 8.170 7.346 0.824 RESID 16 (G): H 8.280 8.280 8.656 -0.376 RESID 17 (L): HA 3.990 3.990 4.277 -0.287 RESID 17 (L): H 8.540 8.540 7.855 0.685 RESID 18 (A): HA 3.970 3.970 3.886 0.084 RESID 18 (A): H 8.420 8.420 8.059 0.361 RESID 19 (K): HA 4.040 4.040 4.138 -0.098 RESID 19 (K): H 7.820 7.820 8.307 -0.487 RESID 20 (V): HA 3.830 3.830 4.243 -0.413 RESID 20 (V): H 7.930 7.930 7.413 0.517 RESID 21 (L): HA 4.120 4.120 3.767 0.353 RESID 21 (L): H 8.460 8.460 8.366 0.094 RESID 22 (A): HA 4.100 4.100 4.077 0.023 RESID 22 (A): H 8.540 8.540 7.824 0.716 RESID 23 (E): HA 4.090 4.090 4.270 -0.180 RESID 23 (E): H 8.020 8.020 7.574 0.446 RESID 24 (K): HA 4.100 4.100 4.302 -0.202 RESID 24 (K): H 8.110 8.110 8.332 -0.222 RESID 25 (Y): HA 4.350 4.350 4.483 -0.133 RESID 25 (Y): H 8.310 8.310 8.269 0.041 RESID 26 (A): HA 4.200 4.200 4.175 0.025 RESID 26 (A): H 8.160 8.160 8.402 -0.242 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.570 RESID 4 (G): ----- ----- ----- ----- ----- -0.417 RESID 5 (V): ----- -0.375 ----- ----- ----- 0.245 RESID 6 (L): ----- -0.292 ----- ----- ----- 0.572 RESID 7 (L): ----- -0.052 ----- ----- ----- -0.018 RESID 8 (S): ----- -0.249 ----- ----- ----- 0.210 RESID 9 (A): ----- 0.090 ----- ----- ----- 0.166 RESID 10 (G): ----- ----- ----- ----- ----- 1.486 RESID 11 (K): ----- -0.025 ----- ----- ----- 0.565 RESID 12 (A): ----- 0.076 ----- ----- ----- 0.087 RESID 13 (A): ----- 0.016 ----- ----- ----- -0.171 RESID 14 (L): ----- 0.116 ----- ----- ----- 0.301 RESID 15 (K): ----- -0.350 ----- ----- ----- 0.824 RESID 16 (G): ----- ----- ----- ----- ----- -0.376 RESID 17 (L): ----- -0.287 ----- ----- ----- 0.685 RESID 18 (A): ----- 0.084 ----- ----- ----- 0.361 RESID 19 (K): ----- -0.098 ----- ----- ----- -0.487 RESID 20 (V): ----- -0.413 ----- ----- ----- 0.517 RESID 21 (L): ----- 0.353 ----- ----- ----- 0.094 RESID 22 (A): ----- 0.023 ----- ----- ----- 0.716 RESID 23 (E): ----- -0.180 ----- ----- ----- 0.446 RESID 24 (K): ----- -0.202 ----- ----- ----- -0.222 RESID 25 (Y): ----- -0.133 ----- ----- ----- 0.041 RESID 26 (A): ----- 0.025 ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 29 Average Difference: 0.124 +/- 0.181 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: 0.505 ppm Count: 25 Average Difference: -0.241 +/- 0.453 ppm