For BMRB entry 18289: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.349 -0.261 RESID 2 (K): H 8.573 8.573 8.687 -0.114 RESID 3 (G): H 8.410 8.410 8.421 -0.011 RESID 4 (R): HA 4.121 4.121 4.175 -0.054 RESID 4 (R): H 8.040 8.040 7.796 0.244 RESID 5 (I): HA 4.083 4.083 3.982 0.101 RESID 5 (I): H 7.903 7.903 7.804 0.099 RESID 6 (D): HA 4.407 4.407 4.292 0.115 RESID 6 (D): H 8.402 8.402 8.209 0.193 RESID 7 (A): HA 4.319 4.319 4.404 -0.085 RESID 7 (A): H 8.013 8.013 7.806 0.207 RESID 9 (D): HA 4.347 4.347 4.553 -0.206 RESID 9 (D): H 8.203 8.203 8.063 0.140 RESID 10 (F): HA 4.636 4.636 4.352 0.284 RESID 10 (F): H 7.949 7.949 7.997 -0.048 RESID 12 (S): HA 4.226 4.226 4.341 -0.115 RESID 12 (S): H 8.255 8.255 7.712 0.543 RESID 13 (S): HA 4.542 4.542 4.354 0.188 RESID 13 (S): H 8.159 8.159 8.098 0.061 RESID 15 (A): HA 4.014 4.014 4.203 -0.189 RESID 15 (A): H 8.166 8.166 7.439 0.727 RESID 16 (I): HA 3.872 3.872 3.843 0.029 RESID 16 (I): H 7.965 7.965 8.522 -0.557 RESID 17 (L): HA 4.075 4.075 4.110 -0.035 RESID 17 (L): H 8.181 8.181 8.264 -0.083 RESID 18 (G): H 8.215 8.215 7.746 0.469 RESID 19 (K): HA 4.078 4.078 4.198 -0.120 RESID 19 (K): H 7.975 7.975 7.965 0.010 RESID 20 (A): HA 3.978 3.978 4.213 -0.235 RESID 20 (A): H 8.210 8.210 7.946 0.264 RESID 21 (A): HA 3.901 3.901 4.135 -0.234 RESID 21 (A): H 8.187 8.187 7.722 0.465 RESID 22 (T): HA 4.529 4.529 4.159 0.370 RESID 22 (T): H 8.406 8.406 7.647 0.759 RESID 23 (D): HA 4.470 4.470 4.575 -0.105 RESID 23 (D): H 8.209 8.209 8.161 0.048 RESID 24 (V): HA 3.829 3.829 3.842 -0.013 RESID 24 (V): H 7.900 7.900 7.661 0.239 RESID 25 (V): HA 3.771 3.771 3.691 0.080 RESID 25 (V): H 8.047 8.047 7.425 0.622 RESID 26 (A): HA 3.960 3.960 4.348 -0.388 RESID 26 (A): H 8.187 8.187 7.698 0.489 RESID 27 (A): HA 4.002 4.002 4.176 -0.174 RESID 27 (A): H 8.052 8.052 8.130 -0.078 RESID 28 (W): HA 4.353 4.353 4.379 -0.026 RESID 28 (W): H 7.869 7.869 7.902 -0.033 RESID 29 (K): HA 3.998 3.998 4.208 -0.210 RESID 29 (K): H 7.684 7.684 7.817 -0.133 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.011 RESID 4 (R): ----- -0.054 ----- ----- ----- 0.244 RESID 5 (I): ----- 0.101 ----- ----- ----- 0.099 RESID 6 (D): ----- 0.115 ----- ----- ----- 0.193 RESID 7 (A): ----- -0.085 ----- ----- ----- 0.207 RESID 9 (D): ----- -0.206 ----- ----- ----- 0.140 RESID 10 (F): ----- 0.284 ----- ----- ----- -0.048 RESID 12 (S): ----- -0.115 ----- ----- ----- 0.543 RESID 13 (S): ----- 0.188 ----- ----- ----- 0.061 RESID 15 (A): ----- -0.189 ----- ----- ----- 0.727 RESID 16 (I): ----- 0.029 ----- ----- ----- -0.557 RESID 17 (L): ----- -0.035 ----- ----- ----- -0.083 RESID 18 (G): ----- ----- ----- ----- ----- 0.469 RESID 19 (K): ----- -0.120 ----- ----- ----- 0.010 RESID 20 (A): ----- -0.235 ----- ----- ----- 0.264 RESID 21 (A): ----- -0.234 ----- ----- ----- 0.465 RESID 22 (T): ----- 0.370 ----- ----- ----- 0.759 RESID 23 (D): ----- -0.105 ----- ----- ----- 0.048 RESID 24 (V): ----- -0.013 ----- ----- ----- 0.239 RESID 25 (V): ----- 0.080 ----- ----- ----- 0.622 RESID 26 (A): ----- -0.388 ----- ----- ----- 0.489 RESID 27 (A): ----- -0.174 ----- ----- ----- -0.078 RESID 28 (W): ----- -0.026 ----- ----- ----- -0.033 RESID 29 (K): ----- -0.210 ----- ----- ----- -0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 25 Average Difference: 0.059 +/- 0.177 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: 0.353 ppm Count: 25 Average Difference: -0.181 +/- 0.310 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.363 -0.275 RESID 2 (K): H 8.573 8.573 8.719 -0.146 RESID 3 (G): H 8.410 8.410 8.522 -0.112 RESID 4 (R): HA 4.121 4.121 4.138 -0.017 RESID 4 (R): H 8.040 8.040 7.773 0.267 RESID 5 (I): HA 4.083 4.083 4.086 -0.003 RESID 5 (I): H 7.903 7.903 7.718 0.185 RESID 6 (D): HA 4.407 4.407 4.405 0.002 RESID 6 (D): H 8.402 8.402 8.180 0.222 RESID 7 (A): HA 4.319 4.319 4.079 0.240 RESID 7 (A): H 8.013 8.013 7.705 0.308 RESID 9 (D): HA 4.347 4.347 4.481 -0.134 RESID 9 (D): H 8.203 8.203 8.035 0.168 RESID 10 (F): HA 4.636 4.636 4.341 0.295 RESID 10 (F): H 7.949 7.949 8.067 -0.118 RESID 12 (S): HA 4.226 4.226 4.373 -0.147 RESID 12 (S): H 8.255 8.255 7.638 0.617 RESID 13 (S): HA 4.542 4.542 4.351 0.191 RESID 13 (S): H 8.159 8.159 8.113 0.046 RESID 15 (A): HA 4.014 4.014 4.176 -0.162 RESID 15 (A): H 8.166 8.166 7.328 0.838 RESID 16 (I): HA 3.872 3.872 3.736 0.136 RESID 16 (I): H 7.965 7.965 8.449 -0.484 RESID 17 (L): HA 4.075 4.075 4.152 -0.077 RESID 17 (L): H 8.181 8.181 8.143 0.038 RESID 18 (G): H 8.215 8.215 7.827 0.388 RESID 19 (K): HA 4.078 4.078 4.195 -0.117 RESID 19 (K): H 7.975 7.975 7.970 0.005 RESID 20 (A): HA 3.978 3.978 4.176 -0.198 RESID 20 (A): H 8.210 8.210 8.025 0.185 RESID 21 (A): HA 3.901 3.901 4.148 -0.247 RESID 21 (A): H 8.187 8.187 7.729 0.458 RESID 22 (T): HA 4.529 4.529 4.167 0.362 RESID 22 (T): H 8.406 8.406 7.653 0.753 RESID 23 (D): HA 4.470 4.470 4.591 -0.121 RESID 23 (D): H 8.209 8.209 8.157 0.052 RESID 24 (V): HA 3.829 3.829 3.827 0.002 RESID 24 (V): H 7.900 7.900 7.662 0.238 RESID 25 (V): HA 3.771 3.771 3.805 -0.034 RESID 25 (V): H 8.047 8.047 7.541 0.506 RESID 26 (A): HA 3.960 3.960 4.343 -0.383 RESID 26 (A): H 8.187 8.187 7.720 0.467 RESID 27 (A): HA 4.002 4.002 4.155 -0.153 RESID 27 (A): H 8.052 8.052 8.156 -0.104 RESID 28 (W): HA 4.353 4.353 4.406 -0.053 RESID 28 (W): H 7.869 7.869 7.932 -0.063 RESID 29 (K): HA 3.998 3.998 4.243 -0.245 RESID 29 (K): H 7.684 7.684 7.748 -0.064 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.112 RESID 4 (R): ----- -0.017 ----- ----- ----- 0.267 RESID 5 (I): ----- -0.003 ----- ----- ----- 0.185 RESID 6 (D): ----- 0.002 ----- ----- ----- 0.222 RESID 7 (A): ----- 0.240 ----- ----- ----- 0.308 RESID 9 (D): ----- -0.134 ----- ----- ----- 0.168 RESID 10 (F): ----- 0.295 ----- ----- ----- -0.118 RESID 12 (S): ----- -0.147 ----- ----- ----- 0.617 RESID 13 (S): ----- 0.191 ----- ----- ----- 0.046 RESID 15 (A): ----- -0.162 ----- ----- ----- 0.838 RESID 16 (I): ----- 0.136 ----- ----- ----- -0.484 RESID 17 (L): ----- -0.077 ----- ----- ----- 0.038 RESID 18 (G): ----- ----- ----- ----- ----- 0.388 RESID 19 (K): ----- -0.117 ----- ----- ----- 0.005 RESID 20 (A): ----- -0.198 ----- ----- ----- 0.185 RESID 21 (A): ----- -0.247 ----- ----- ----- 0.458 RESID 22 (T): ----- 0.362 ----- ----- ----- 0.753 RESID 23 (D): ----- -0.121 ----- ----- ----- 0.052 RESID 24 (V): ----- 0.002 ----- ----- ----- 0.238 RESID 25 (V): ----- -0.034 ----- ----- ----- 0.506 RESID 26 (A): ----- -0.383 ----- ----- ----- 0.467 RESID 27 (A): ----- -0.153 ----- ----- ----- -0.104 RESID 28 (W): ----- -0.053 ----- ----- ----- -0.063 RESID 29 (K): ----- -0.245 ----- ----- ----- -0.064 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 25 Average Difference: 0.055 +/- 0.182 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: 0.356 ppm Count: 25 Average Difference: -0.186 +/- 0.309 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.360 -0.272 RESID 2 (K): H 8.573 8.573 8.388 0.185 RESID 3 (G): H 8.410 8.410 8.437 -0.027 RESID 4 (R): HA 4.121 4.121 4.111 0.010 RESID 4 (R): H 8.040 8.040 7.751 0.289 RESID 5 (I): HA 4.083 4.083 4.028 0.055 RESID 5 (I): H 7.903 7.903 7.715 0.188 RESID 6 (D): HA 4.407 4.407 4.401 0.006 RESID 6 (D): H 8.402 8.402 8.182 0.220 RESID 7 (A): HA 4.319 4.319 4.066 0.253 RESID 7 (A): H 8.013 8.013 7.722 0.291 RESID 9 (D): HA 4.347 4.347 4.512 -0.165 RESID 9 (D): H 8.203 8.203 8.000 0.203 RESID 10 (F): HA 4.636 4.636 4.359 0.277 RESID 10 (F): H 7.949 7.949 8.081 -0.132 RESID 12 (S): HA 4.226 4.226 4.342 -0.116 RESID 12 (S): H 8.255 8.255 7.687 0.568 RESID 13 (S): HA 4.542 4.542 4.373 0.169 RESID 13 (S): H 8.159 8.159 8.157 0.002 RESID 15 (A): HA 4.014 4.014 4.188 -0.174 RESID 15 (A): H 8.166 8.166 7.417 0.749 RESID 16 (I): HA 3.872 3.872 3.869 0.003 RESID 16 (I): H 7.965 7.965 8.528 -0.563 RESID 17 (L): HA 4.075 4.075 4.148 -0.073 RESID 17 (L): H 8.181 8.181 8.210 -0.029 RESID 18 (G): H 8.215 8.215 7.780 0.435 RESID 19 (K): HA 4.078 4.078 4.199 -0.121 RESID 19 (K): H 7.975 7.975 7.905 0.070 RESID 20 (A): HA 3.978 3.978 4.179 -0.201 RESID 20 (A): H 8.210 8.210 7.878 0.332 RESID 21 (A): HA 3.901 3.901 4.152 -0.251 RESID 21 (A): H 8.187 8.187 7.746 0.441 RESID 22 (T): HA 4.529 4.529 4.147 0.382 RESID 22 (T): H 8.406 8.406 7.630 0.776 RESID 23 (D): HA 4.470 4.470 4.560 -0.090 RESID 23 (D): H 8.209 8.209 8.129 0.080 RESID 24 (V): HA 3.829 3.829 3.894 -0.065 RESID 24 (V): H 7.900 7.900 7.762 0.138 RESID 25 (V): HA 3.771 3.771 3.835 -0.064 RESID 25 (V): H 8.047 8.047 7.571 0.476 RESID 26 (A): HA 3.960 3.960 4.286 -0.326 RESID 26 (A): H 8.187 8.187 7.636 0.551 RESID 27 (A): HA 4.002 4.002 4.276 -0.274 RESID 27 (A): H 8.052 8.052 7.960 0.092 RESID 28 (W): HA 4.353 4.353 4.339 0.014 RESID 28 (W): H 7.869 7.869 8.032 -0.163 RESID 29 (K): HA 3.998 3.998 4.233 -0.235 RESID 29 (K): H 7.684 7.684 8.022 -0.338 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.027 RESID 4 (R): ----- 0.010 ----- ----- ----- 0.289 RESID 5 (I): ----- 0.055 ----- ----- ----- 0.188 RESID 6 (D): ----- 0.006 ----- ----- ----- 0.220 RESID 7 (A): ----- 0.253 ----- ----- ----- 0.291 RESID 9 (D): ----- -0.165 ----- ----- ----- 0.203 RESID 10 (F): ----- 0.277 ----- ----- ----- -0.132 RESID 12 (S): ----- -0.116 ----- ----- ----- 0.568 RESID 13 (S): ----- 0.169 ----- ----- ----- 0.002 RESID 15 (A): ----- -0.174 ----- ----- ----- 0.749 RESID 16 (I): ----- 0.003 ----- ----- ----- -0.563 RESID 17 (L): ----- -0.073 ----- ----- ----- -0.029 RESID 18 (G): ----- ----- ----- ----- ----- 0.435 RESID 19 (K): ----- -0.121 ----- ----- ----- 0.070 RESID 20 (A): ----- -0.201 ----- ----- ----- 0.332 RESID 21 (A): ----- -0.251 ----- ----- ----- 0.441 RESID 22 (T): ----- 0.382 ----- ----- ----- 0.776 RESID 23 (D): ----- -0.090 ----- ----- ----- 0.080 RESID 24 (V): ----- -0.065 ----- ----- ----- 0.138 RESID 25 (V): ----- -0.064 ----- ----- ----- 0.476 RESID 26 (A): ----- -0.326 ----- ----- ----- 0.551 RESID 27 (A): ----- -0.274 ----- ----- ----- 0.092 RESID 28 (W): ----- 0.014 ----- ----- ----- -0.163 RESID 29 (K): ----- -0.235 ----- ----- ----- -0.338 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 25 Average Difference: 0.057 +/- 0.179 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: 0.366 ppm Count: 25 Average Difference: -0.193 +/- 0.317 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.346 -0.258 RESID 2 (K): H 8.573 8.573 8.755 -0.182 RESID 3 (G): H 8.410 8.410 8.522 -0.112 RESID 4 (R): HA 4.121 4.121 4.156 -0.035 RESID 4 (R): H 8.040 8.040 7.757 0.283 RESID 5 (I): HA 4.083 4.083 4.080 0.003 RESID 5 (I): H 7.903 7.903 7.725 0.178 RESID 6 (D): HA 4.407 4.407 4.439 -0.032 RESID 6 (D): H 8.402 8.402 8.286 0.116 RESID 7 (A): HA 4.319 4.319 4.093 0.226 RESID 7 (A): H 8.013 8.013 7.716 0.297 RESID 9 (D): HA 4.347 4.347 4.489 -0.142 RESID 9 (D): H 8.203 8.203 8.072 0.131 RESID 10 (F): HA 4.636 4.636 4.337 0.299 RESID 10 (F): H 7.949 7.949 8.056 -0.107 RESID 12 (S): HA 4.226 4.226 4.328 -0.102 RESID 12 (S): H 8.255 8.255 7.698 0.557 RESID 13 (S): HA 4.542 4.542 4.225 0.317 RESID 13 (S): H 8.159 8.159 8.017 0.142 RESID 15 (A): HA 4.014 4.014 4.192 -0.178 RESID 15 (A): H 8.166 8.166 7.426 0.740 RESID 16 (I): HA 3.872 3.872 3.727 0.145 RESID 16 (I): H 7.965 7.965 8.447 -0.482 RESID 17 (L): HA 4.075 4.075 4.135 -0.060 RESID 17 (L): H 8.181 8.181 8.099 0.082 RESID 18 (G): H 8.215 8.215 7.788 0.427 RESID 19 (K): HA 4.078 4.078 4.196 -0.118 RESID 19 (K): H 7.975 7.975 7.902 0.073 RESID 20 (A): HA 3.978 3.978 4.191 -0.213 RESID 20 (A): H 8.210 8.210 7.940 0.270 RESID 21 (A): HA 3.901 3.901 4.037 -0.136 RESID 21 (A): H 8.187 8.187 7.711 0.476 RESID 22 (T): HA 4.529 4.529 4.120 0.409 RESID 22 (T): H 8.406 8.406 7.560 0.846 RESID 23 (D): HA 4.470 4.470 4.504 -0.034 RESID 23 (D): H 8.209 8.209 8.139 0.070 RESID 24 (V): HA 3.829 3.829 3.863 -0.034 RESID 24 (V): H 7.900 7.900 7.791 0.109 RESID 25 (V): HA 3.771 3.771 3.858 -0.087 RESID 25 (V): H 8.047 8.047 7.593 0.454 RESID 26 (A): HA 3.960 3.960 4.336 -0.376 RESID 26 (A): H 8.187 8.187 7.712 0.475 RESID 27 (A): HA 4.002 4.002 4.110 -0.108 RESID 27 (A): H 8.052 8.052 8.134 -0.082 RESID 28 (W): HA 4.353 4.353 4.361 -0.008 RESID 28 (W): H 7.869 7.869 7.904 -0.035 RESID 29 (K): HA 3.998 3.998 4.255 -0.258 RESID 29 (K): H 7.684 7.684 7.798 -0.114 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.112 RESID 4 (R): ----- -0.035 ----- ----- ----- 0.283 RESID 5 (I): ----- 0.003 ----- ----- ----- 0.178 RESID 6 (D): ----- -0.032 ----- ----- ----- 0.116 RESID 7 (A): ----- 0.226 ----- ----- ----- 0.297 RESID 9 (D): ----- -0.142 ----- ----- ----- 0.131 RESID 10 (F): ----- 0.299 ----- ----- ----- -0.107 RESID 12 (S): ----- -0.102 ----- ----- ----- 0.557 RESID 13 (S): ----- 0.317 ----- ----- ----- 0.142 RESID 15 (A): ----- -0.178 ----- ----- ----- 0.740 RESID 16 (I): ----- 0.145 ----- ----- ----- -0.482 RESID 17 (L): ----- -0.060 ----- ----- ----- 0.082 RESID 18 (G): ----- ----- ----- ----- ----- 0.427 RESID 19 (K): ----- -0.118 ----- ----- ----- 0.073 RESID 20 (A): ----- -0.213 ----- ----- ----- 0.270 RESID 21 (A): ----- -0.136 ----- ----- ----- 0.476 RESID 22 (T): ----- 0.409 ----- ----- ----- 0.846 RESID 23 (D): ----- -0.034 ----- ----- ----- 0.070 RESID 24 (V): ----- -0.034 ----- ----- ----- 0.109 RESID 25 (V): ----- -0.087 ----- ----- ----- 0.454 RESID 26 (A): ----- -0.376 ----- ----- ----- 0.475 RESID 27 (A): ----- -0.108 ----- ----- ----- -0.082 RESID 28 (W): ----- -0.008 ----- ----- ----- -0.035 RESID 29 (K): ----- -0.258 ----- ----- ----- -0.114 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 25 Average Difference: 0.038 +/- 0.188 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: 0.351 ppm Count: 25 Average Difference: -0.184 +/- 0.305 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.349 -0.261 RESID 2 (K): H 8.573 8.573 8.693 -0.120 RESID 3 (G): H 8.410 8.410 8.431 -0.021 RESID 4 (R): HA 4.121 4.121 4.151 -0.030 RESID 4 (R): H 8.040 8.040 7.767 0.273 RESID 5 (I): HA 4.083 4.083 4.026 0.057 RESID 5 (I): H 7.903 7.903 7.718 0.185 RESID 6 (D): HA 4.407 4.407 4.283 0.124 RESID 6 (D): H 8.402 8.402 8.193 0.209 RESID 7 (A): HA 4.319 4.319 4.399 -0.080 RESID 7 (A): H 8.013 8.013 7.822 0.191 RESID 9 (D): HA 4.347 4.347 4.485 -0.138 RESID 9 (D): H 8.203 8.203 7.981 0.222 RESID 10 (F): HA 4.636 4.636 4.295 0.341 RESID 10 (F): H 7.949 7.949 7.977 -0.028 RESID 12 (S): HA 4.226 4.226 4.352 -0.126 RESID 12 (S): H 8.255 8.255 7.682 0.573 RESID 13 (S): HA 4.542 4.542 4.313 0.229 RESID 13 (S): H 8.159 8.159 8.204 -0.045 RESID 15 (A): HA 4.014 4.014 4.208 -0.194 RESID 15 (A): H 8.166 8.166 7.452 0.714 RESID 16 (I): HA 3.872 3.872 3.709 0.163 RESID 16 (I): H 7.965 7.965 8.470 -0.505 RESID 17 (L): HA 4.075 4.075 4.091 -0.016 RESID 17 (L): H 8.181 8.181 8.159 0.022 RESID 18 (G): H 8.215 8.215 7.819 0.396 RESID 19 (K): HA 4.078 4.078 4.194 -0.116 RESID 19 (K): H 7.975 7.975 7.908 0.067 RESID 20 (A): HA 3.978 3.978 4.172 -0.194 RESID 20 (A): H 8.210 8.210 7.938 0.272 RESID 21 (A): HA 3.901 3.901 4.149 -0.248 RESID 21 (A): H 8.187 8.187 7.703 0.484 RESID 22 (T): HA 4.529 4.529 4.156 0.373 RESID 22 (T): H 8.406 8.406 7.637 0.769 RESID 23 (D): HA 4.470 4.470 4.542 -0.072 RESID 23 (D): H 8.209 8.209 8.123 0.086 RESID 24 (V): HA 3.829 3.829 3.839 -0.010 RESID 24 (V): H 7.900 7.900 7.859 0.041 RESID 25 (V): HA 3.771 3.771 3.781 -0.010 RESID 25 (V): H 8.047 8.047 7.552 0.495 RESID 26 (A): HA 3.960 3.960 4.293 -0.333 RESID 26 (A): H 8.187 8.187 7.741 0.446 RESID 27 (A): HA 4.002 4.002 4.179 -0.177 RESID 27 (A): H 8.052 8.052 7.922 0.130 RESID 28 (W): HA 4.353 4.353 4.384 -0.031 RESID 28 (W): H 7.869 7.869 8.275 -0.406 RESID 29 (K): HA 3.998 3.998 4.203 -0.205 RESID 29 (K): H 7.684 7.684 7.700 -0.016 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.021 RESID 4 (R): ----- -0.030 ----- ----- ----- 0.273 RESID 5 (I): ----- 0.057 ----- ----- ----- 0.185 RESID 6 (D): ----- 0.124 ----- ----- ----- 0.209 RESID 7 (A): ----- -0.080 ----- ----- ----- 0.191 RESID 9 (D): ----- -0.138 ----- ----- ----- 0.222 RESID 10 (F): ----- 0.341 ----- ----- ----- -0.028 RESID 12 (S): ----- -0.126 ----- ----- ----- 0.573 RESID 13 (S): ----- 0.229 ----- ----- ----- -0.045 RESID 15 (A): ----- -0.194 ----- ----- ----- 0.714 RESID 16 (I): ----- 0.163 ----- ----- ----- -0.505 RESID 17 (L): ----- -0.016 ----- ----- ----- 0.022 RESID 18 (G): ----- ----- ----- ----- ----- 0.396 RESID 19 (K): ----- -0.116 ----- ----- ----- 0.067 RESID 20 (A): ----- -0.194 ----- ----- ----- 0.272 RESID 21 (A): ----- -0.248 ----- ----- ----- 0.484 RESID 22 (T): ----- 0.373 ----- ----- ----- 0.769 RESID 23 (D): ----- -0.072 ----- ----- ----- 0.086 RESID 24 (V): ----- -0.010 ----- ----- ----- 0.041 RESID 25 (V): ----- -0.010 ----- ----- ----- 0.495 RESID 26 (A): ----- -0.333 ----- ----- ----- 0.446 RESID 27 (A): ----- -0.177 ----- ----- ----- 0.130 RESID 28 (W): ----- -0.031 ----- ----- ----- -0.406 RESID 29 (K): ----- -0.205 ----- ----- ----- -0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 25 Average Difference: 0.047 +/- 0.179 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: 0.349 ppm Count: 25 Average Difference: -0.177 +/- 0.307 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.372 -0.284 RESID 2 (K): H 8.573 8.573 8.727 -0.154 RESID 3 (G): H 8.410 8.410 8.535 -0.125 RESID 4 (R): HA 4.121 4.121 4.150 -0.029 RESID 4 (R): H 8.040 8.040 7.786 0.254 RESID 5 (I): HA 4.083 4.083 4.067 0.016 RESID 5 (I): H 7.903 7.903 7.746 0.157 RESID 6 (D): HA 4.407 4.407 4.412 -0.005 RESID 6 (D): H 8.402 8.402 8.204 0.198 RESID 7 (A): HA 4.319 4.319 4.118 0.201 RESID 7 (A): H 8.013 8.013 7.757 0.256 RESID 9 (D): HA 4.347 4.347 4.513 -0.166 RESID 9 (D): H 8.203 8.203 8.000 0.203 RESID 10 (F): HA 4.636 4.636 4.351 0.285 RESID 10 (F): H 7.949 7.949 8.068 -0.119 RESID 12 (S): HA 4.226 4.226 4.331 -0.105 RESID 12 (S): H 8.255 8.255 7.637 0.618 RESID 13 (S): HA 4.542 4.542 4.380 0.162 RESID 13 (S): H 8.159 8.159 8.162 -0.003 RESID 15 (A): HA 4.014 4.014 4.179 -0.165 RESID 15 (A): H 8.166 8.166 7.407 0.759 RESID 16 (I): HA 3.872 3.872 3.834 0.038 RESID 16 (I): H 7.965 7.965 8.477 -0.512 RESID 17 (L): HA 4.075 4.075 4.203 -0.128 RESID 17 (L): H 8.181 8.181 8.150 0.031 RESID 18 (G): H 8.215 8.215 7.821 0.394 RESID 19 (K): HA 4.078 4.078 4.262 -0.184 RESID 19 (K): H 7.975 7.975 7.925 0.050 RESID 20 (A): HA 3.978 3.978 4.154 -0.176 RESID 20 (A): H 8.210 8.210 7.745 0.465 RESID 21 (A): HA 3.901 3.901 4.127 -0.226 RESID 21 (A): H 8.187 8.187 7.751 0.436 RESID 22 (T): HA 4.529 4.529 4.152 0.377 RESID 22 (T): H 8.406 8.406 7.617 0.789 RESID 23 (D): HA 4.470 4.470 4.566 -0.096 RESID 23 (D): H 8.209 8.209 8.138 0.071 RESID 24 (V): HA 3.829 3.829 3.849 -0.020 RESID 24 (V): H 7.900 7.900 7.718 0.182 RESID 25 (V): HA 3.771 3.771 3.764 0.007 RESID 25 (V): H 8.047 8.047 7.506 0.541 RESID 26 (A): HA 3.960 3.960 4.338 -0.378 RESID 26 (A): H 8.187 8.187 7.696 0.491 RESID 27 (A): HA 4.002 4.002 4.170 -0.168 RESID 27 (A): H 8.052 8.052 8.133 -0.081 RESID 28 (W): HA 4.353 4.353 4.388 -0.035 RESID 28 (W): H 7.869 7.869 7.901 -0.032 RESID 29 (K): HA 3.998 3.998 4.161 -0.163 RESID 29 (K): H 7.684 7.684 7.754 -0.070 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.125 RESID 4 (R): ----- -0.029 ----- ----- ----- 0.254 RESID 5 (I): ----- 0.016 ----- ----- ----- 0.157 RESID 6 (D): ----- -0.005 ----- ----- ----- 0.198 RESID 7 (A): ----- 0.201 ----- ----- ----- 0.256 RESID 9 (D): ----- -0.166 ----- ----- ----- 0.203 RESID 10 (F): ----- 0.285 ----- ----- ----- -0.119 RESID 12 (S): ----- -0.105 ----- ----- ----- 0.618 RESID 13 (S): ----- 0.162 ----- ----- ----- -0.003 RESID 15 (A): ----- -0.165 ----- ----- ----- 0.759 RESID 16 (I): ----- 0.038 ----- ----- ----- -0.512 RESID 17 (L): ----- -0.128 ----- ----- ----- 0.031 RESID 18 (G): ----- ----- ----- ----- ----- 0.394 RESID 19 (K): ----- -0.184 ----- ----- ----- 0.050 RESID 20 (A): ----- -0.176 ----- ----- ----- 0.465 RESID 21 (A): ----- -0.226 ----- ----- ----- 0.436 RESID 22 (T): ----- 0.377 ----- ----- ----- 0.789 RESID 23 (D): ----- -0.096 ----- ----- ----- 0.071 RESID 24 (V): ----- -0.020 ----- ----- ----- 0.182 RESID 25 (V): ----- 0.007 ----- ----- ----- 0.541 RESID 26 (A): ----- -0.378 ----- ----- ----- 0.491 RESID 27 (A): ----- -0.168 ----- ----- ----- -0.081 RESID 28 (W): ----- -0.035 ----- ----- ----- -0.032 RESID 29 (K): ----- -0.163 ----- ----- ----- -0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 25 Average Difference: 0.058 +/- 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: 0.362 ppm Count: 25 Average Difference: -0.192 +/- 0.313 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.365 -0.277 RESID 2 (K): H 8.573 8.573 8.701 -0.128 RESID 3 (G): H 8.410 8.410 8.522 -0.112 RESID 4 (R): HA 4.121 4.121 4.142 -0.021 RESID 4 (R): H 8.040 8.040 7.787 0.253 RESID 5 (I): HA 4.083 4.083 4.054 0.029 RESID 5 (I): H 7.903 7.903 7.734 0.169 RESID 6 (D): HA 4.407 4.407 4.392 0.015 RESID 6 (D): H 8.402 8.402 8.174 0.228 RESID 7 (A): HA 4.319 4.319 4.084 0.235 RESID 7 (A): H 8.013 8.013 7.727 0.286 RESID 9 (D): HA 4.347 4.347 4.506 -0.159 RESID 9 (D): H 8.203 8.203 8.010 0.193 RESID 10 (F): HA 4.636 4.636 4.346 0.290 RESID 10 (F): H 7.949 7.949 8.063 -0.114 RESID 12 (S): HA 4.226 4.226 4.327 -0.101 RESID 12 (S): H 8.255 8.255 7.702 0.553 RESID 13 (S): HA 4.542 4.542 4.222 0.320 RESID 13 (S): H 8.159 8.159 8.000 0.159 RESID 15 (A): HA 4.014 4.014 4.176 -0.162 RESID 15 (A): H 8.166 8.166 7.398 0.768 RESID 16 (I): HA 3.872 3.872 3.865 0.007 RESID 16 (I): H 7.965 7.965 8.366 -0.401 RESID 17 (L): HA 4.075 4.075 4.120 -0.045 RESID 17 (L): H 8.181 8.181 8.179 0.002 RESID 18 (G): H 8.215 8.215 7.836 0.379 RESID 19 (K): HA 4.078 4.078 4.196 -0.118 RESID 19 (K): H 7.975 7.975 7.939 0.036 RESID 20 (A): HA 3.978 3.978 4.154 -0.176 RESID 20 (A): H 8.210 8.210 7.710 0.500 RESID 21 (A): HA 3.901 3.901 4.081 -0.180 RESID 21 (A): H 8.187 8.187 7.733 0.454 RESID 22 (T): HA 4.529 4.529 4.131 0.398 RESID 22 (T): H 8.406 8.406 7.591 0.815 RESID 23 (D): HA 4.470 4.470 4.499 -0.029 RESID 23 (D): H 8.209 8.209 8.087 0.122 RESID 24 (V): HA 3.829 3.829 3.848 -0.019 RESID 24 (V): H 7.900 7.900 7.687 0.213 RESID 25 (V): HA 3.771 3.771 3.703 0.068 RESID 25 (V): H 8.047 8.047 7.456 0.591 RESID 26 (A): HA 3.960 3.960 4.270 -0.310 RESID 26 (A): H 8.187 8.187 7.790 0.397 RESID 27 (A): HA 4.002 4.002 4.202 -0.200 RESID 27 (A): H 8.052 8.052 7.886 0.166 RESID 28 (W): HA 4.353 4.353 4.394 -0.041 RESID 28 (W): H 7.869 7.869 8.249 -0.380 RESID 29 (K): HA 3.998 3.998 4.032 -0.034 RESID 29 (K): H 7.684 7.684 7.786 -0.102 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.112 RESID 4 (R): ----- -0.021 ----- ----- ----- 0.253 RESID 5 (I): ----- 0.029 ----- ----- ----- 0.169 RESID 6 (D): ----- 0.015 ----- ----- ----- 0.228 RESID 7 (A): ----- 0.235 ----- ----- ----- 0.286 RESID 9 (D): ----- -0.159 ----- ----- ----- 0.193 RESID 10 (F): ----- 0.290 ----- ----- ----- -0.114 RESID 12 (S): ----- -0.101 ----- ----- ----- 0.553 RESID 13 (S): ----- 0.320 ----- ----- ----- 0.159 RESID 15 (A): ----- -0.162 ----- ----- ----- 0.768 RESID 16 (I): ----- 0.007 ----- ----- ----- -0.401 RESID 17 (L): ----- -0.045 ----- ----- ----- 0.002 RESID 18 (G): ----- ----- ----- ----- ----- 0.379 RESID 19 (K): ----- -0.118 ----- ----- ----- 0.036 RESID 20 (A): ----- -0.176 ----- ----- ----- 0.500 RESID 21 (A): ----- -0.180 ----- ----- ----- 0.454 RESID 22 (T): ----- 0.398 ----- ----- ----- 0.815 RESID 23 (D): ----- -0.029 ----- ----- ----- 0.122 RESID 24 (V): ----- -0.019 ----- ----- ----- 0.213 RESID 25 (V): ----- 0.068 ----- ----- ----- 0.591 RESID 26 (A): ----- -0.310 ----- ----- ----- 0.397 RESID 27 (A): ----- -0.200 ----- ----- ----- 0.166 RESID 28 (W): ----- -0.041 ----- ----- ----- -0.380 RESID 29 (K): ----- -0.034 ----- ----- ----- -0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 25 Average Difference: 0.028 +/- 0.178 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: 0.369 ppm Count: 25 Average Difference: -0.202 +/- 0.315 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.346 -0.258 RESID 2 (K): H 8.573 8.573 8.768 -0.195 RESID 3 (G): H 8.410 8.410 8.519 -0.109 RESID 4 (R): HA 4.121 4.121 4.185 -0.064 RESID 4 (R): H 8.040 8.040 7.801 0.239 RESID 5 (I): HA 4.083 4.083 4.056 0.027 RESID 5 (I): H 7.903 7.903 7.727 0.176 RESID 6 (D): HA 4.407 4.407 4.325 0.082 RESID 6 (D): H 8.402 8.402 8.206 0.196 RESID 7 (A): HA 4.319 4.319 4.359 -0.040 RESID 7 (A): H 8.013 8.013 7.828 0.185 RESID 9 (D): HA 4.347 4.347 4.491 -0.144 RESID 9 (D): H 8.203 8.203 7.989 0.214 RESID 10 (F): HA 4.636 4.636 4.267 0.369 RESID 10 (F): H 7.949 7.949 8.000 -0.051 RESID 12 (S): HA 4.226 4.226 4.366 -0.140 RESID 12 (S): H 8.255 8.255 7.678 0.577 RESID 13 (S): HA 4.542 4.542 4.314 0.228 RESID 13 (S): H 8.159 8.159 8.299 -0.140 RESID 15 (A): HA 4.014 4.014 4.192 -0.178 RESID 15 (A): H 8.166 8.166 7.431 0.735 RESID 16 (I): HA 3.872 3.872 3.891 -0.019 RESID 16 (I): H 7.965 7.965 8.386 -0.421 RESID 17 (L): HA 4.075 4.075 4.255 -0.180 RESID 17 (L): H 8.181 8.181 8.146 0.035 RESID 18 (G): H 8.215 8.215 7.862 0.353 RESID 19 (K): HA 4.078 4.078 4.267 -0.189 RESID 19 (K): H 7.975 7.975 7.929 0.046 RESID 20 (A): HA 3.978 3.978 4.166 -0.188 RESID 20 (A): H 8.210 8.210 7.790 0.420 RESID 21 (A): HA 3.901 3.901 4.020 -0.119 RESID 21 (A): H 8.187 8.187 7.738 0.449 RESID 22 (T): HA 4.529 4.529 4.065 0.464 RESID 22 (T): H 8.406 8.406 7.577 0.829 RESID 23 (D): HA 4.470 4.470 4.498 -0.028 RESID 23 (D): H 8.209 8.209 8.121 0.088 RESID 24 (V): HA 3.829 3.829 3.879 -0.050 RESID 24 (V): H 7.900 7.900 7.876 0.024 RESID 25 (V): HA 3.771 3.771 3.812 -0.041 RESID 25 (V): H 8.047 8.047 7.579 0.468 RESID 26 (A): HA 3.960 3.960 4.259 -0.299 RESID 26 (A): H 8.187 8.187 7.755 0.432 RESID 27 (A): HA 4.002 4.002 4.221 -0.219 RESID 27 (A): H 8.052 8.052 7.991 0.061 RESID 28 (W): HA 4.353 4.353 4.396 -0.043 RESID 28 (W): H 7.869 7.869 8.379 -0.510 RESID 29 (K): HA 3.998 3.998 4.042 -0.044 RESID 29 (K): H 7.684 7.684 7.787 -0.103 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.109 RESID 4 (R): ----- -0.064 ----- ----- ----- 0.239 RESID 5 (I): ----- 0.027 ----- ----- ----- 0.176 RESID 6 (D): ----- 0.082 ----- ----- ----- 0.196 RESID 7 (A): ----- -0.040 ----- ----- ----- 0.185 RESID 9 (D): ----- -0.144 ----- ----- ----- 0.214 RESID 10 (F): ----- 0.369 ----- ----- ----- -0.051 RESID 12 (S): ----- -0.140 ----- ----- ----- 0.577 RESID 13 (S): ----- 0.228 ----- ----- ----- -0.140 RESID 15 (A): ----- -0.178 ----- ----- ----- 0.735 RESID 16 (I): ----- -0.019 ----- ----- ----- -0.421 RESID 17 (L): ----- -0.180 ----- ----- ----- 0.035 RESID 18 (G): ----- ----- ----- ----- ----- 0.353 RESID 19 (K): ----- -0.189 ----- ----- ----- 0.046 RESID 20 (A): ----- -0.188 ----- ----- ----- 0.420 RESID 21 (A): ----- -0.119 ----- ----- ----- 0.449 RESID 22 (T): ----- 0.464 ----- ----- ----- 0.829 RESID 23 (D): ----- -0.028 ----- ----- ----- 0.088 RESID 24 (V): ----- -0.050 ----- ----- ----- 0.024 RESID 25 (V): ----- -0.041 ----- ----- ----- 0.468 RESID 26 (A): ----- -0.299 ----- ----- ----- 0.432 RESID 27 (A): ----- -0.219 ----- ----- ----- 0.061 RESID 28 (W): ----- -0.043 ----- ----- ----- -0.510 RESID 29 (K): ----- -0.044 ----- ----- ----- -0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 25 Average Difference: 0.053 +/- 0.180 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: 0.358 ppm Count: 25 Average Difference: -0.160 +/- 0.327 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.309 -0.221 RESID 2 (K): H 8.573 8.573 8.600 -0.027 RESID 3 (G): H 8.410 8.410 8.478 -0.068 RESID 4 (R): HA 4.121 4.121 4.192 -0.071 RESID 4 (R): H 8.040 8.040 7.740 0.300 RESID 5 (I): HA 4.083 4.083 4.048 0.035 RESID 5 (I): H 7.903 7.903 7.739 0.164 RESID 6 (D): HA 4.407 4.407 4.357 0.050 RESID 6 (D): H 8.402 8.402 8.303 0.099 RESID 7 (A): HA 4.319 4.319 4.398 -0.079 RESID 7 (A): H 8.013 8.013 7.740 0.273 RESID 9 (D): HA 4.347 4.347 4.461 -0.114 RESID 9 (D): H 8.203 8.203 7.989 0.214 RESID 10 (F): HA 4.636 4.636 4.325 0.311 RESID 10 (F): H 7.949 7.949 8.070 -0.121 RESID 12 (S): HA 4.226 4.226 4.333 -0.107 RESID 12 (S): H 8.255 8.255 7.705 0.550 RESID 13 (S): HA 4.542 4.542 4.261 0.281 RESID 13 (S): H 8.159 8.159 8.053 0.106 RESID 15 (A): HA 4.014 4.014 4.196 -0.182 RESID 15 (A): H 8.166 8.166 7.442 0.724 RESID 16 (I): HA 3.872 3.872 3.842 0.030 RESID 16 (I): H 7.965 7.965 8.436 -0.471 RESID 17 (L): HA 4.075 4.075 4.267 -0.192 RESID 17 (L): H 8.181 8.181 8.243 -0.062 RESID 18 (G): H 8.215 8.215 7.853 0.362 RESID 19 (K): HA 4.078 4.078 4.194 -0.116 RESID 19 (K): H 7.975 7.975 7.952 0.023 RESID 20 (A): HA 3.978 3.978 4.149 -0.171 RESID 20 (A): H 8.210 8.210 7.722 0.488 RESID 21 (A): HA 3.901 3.901 4.137 -0.236 RESID 21 (A): H 8.187 8.187 7.744 0.443 RESID 22 (T): HA 4.529 4.529 4.116 0.413 RESID 22 (T): H 8.406 8.406 7.623 0.783 RESID 23 (D): HA 4.470 4.470 4.545 -0.075 RESID 23 (D): H 8.209 8.209 8.099 0.110 RESID 24 (V): HA 3.829 3.829 3.900 -0.071 RESID 24 (V): H 7.900 7.900 7.806 0.094 RESID 25 (V): HA 3.771 3.771 3.679 0.092 RESID 25 (V): H 8.047 8.047 7.482 0.565 RESID 26 (A): HA 3.960 3.960 4.343 -0.383 RESID 26 (A): H 8.187 8.187 7.658 0.529 RESID 27 (A): HA 4.002 4.002 4.106 -0.104 RESID 27 (A): H 8.052 8.052 8.234 -0.182 RESID 28 (W): HA 4.353 4.353 4.385 -0.032 RESID 28 (W): H 7.869 7.869 7.946 -0.077 RESID 29 (K): HA 3.998 3.998 4.203 -0.205 RESID 29 (K): H 7.684 7.684 7.739 -0.055 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.068 RESID 4 (R): ----- -0.071 ----- ----- ----- 0.300 RESID 5 (I): ----- 0.035 ----- ----- ----- 0.164 RESID 6 (D): ----- 0.050 ----- ----- ----- 0.099 RESID 7 (A): ----- -0.079 ----- ----- ----- 0.273 RESID 9 (D): ----- -0.114 ----- ----- ----- 0.214 RESID 10 (F): ----- 0.311 ----- ----- ----- -0.121 RESID 12 (S): ----- -0.107 ----- ----- ----- 0.550 RESID 13 (S): ----- 0.281 ----- ----- ----- 0.106 RESID 15 (A): ----- -0.182 ----- ----- ----- 0.724 RESID 16 (I): ----- 0.030 ----- ----- ----- -0.471 RESID 17 (L): ----- -0.192 ----- ----- ----- -0.062 RESID 18 (G): ----- ----- ----- ----- ----- 0.362 RESID 19 (K): ----- -0.116 ----- ----- ----- 0.023 RESID 20 (A): ----- -0.171 ----- ----- ----- 0.488 RESID 21 (A): ----- -0.236 ----- ----- ----- 0.443 RESID 22 (T): ----- 0.413 ----- ----- ----- 0.783 RESID 23 (D): ----- -0.075 ----- ----- ----- 0.110 RESID 24 (V): ----- -0.071 ----- ----- ----- 0.094 RESID 25 (V): ----- 0.092 ----- ----- ----- 0.565 RESID 26 (A): ----- -0.383 ----- ----- ----- 0.529 RESID 27 (A): ----- -0.104 ----- ----- ----- -0.182 RESID 28 (W): ----- -0.032 ----- ----- ----- -0.077 RESID 29 (K): ----- -0.205 ----- ----- ----- -0.055 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 25 Average Difference: 0.054 +/- 0.179 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: 0.356 ppm Count: 25 Average Difference: -0.190 +/- 0.307 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.317 -0.229 RESID 2 (K): H 8.573 8.573 8.588 -0.015 RESID 3 (G): H 8.410 8.410 8.520 -0.110 RESID 4 (R): HA 4.121 4.121 4.176 -0.055 RESID 4 (R): H 8.040 8.040 7.946 0.094 RESID 5 (I): HA 4.083 4.083 4.233 -0.150 RESID 5 (I): H 7.903 7.903 7.549 0.354 RESID 6 (D): HA 4.407 4.407 4.325 0.082 RESID 6 (D): H 8.402 8.402 8.201 0.201 RESID 7 (A): HA 4.319 4.319 4.406 -0.087 RESID 7 (A): H 8.013 8.013 7.799 0.214 RESID 9 (D): HA 4.347 4.347 4.554 -0.207 RESID 9 (D): H 8.203 8.203 8.062 0.141 RESID 10 (F): HA 4.636 4.636 4.348 0.288 RESID 10 (F): H 7.949 7.949 8.024 -0.075 RESID 12 (S): HA 4.226 4.226 4.375 -0.149 RESID 12 (S): H 8.255 8.255 7.686 0.569 RESID 13 (S): HA 4.542 4.542 4.371 0.171 RESID 13 (S): H 8.159 8.159 8.138 0.021 RESID 15 (A): HA 4.014 4.014 4.214 -0.200 RESID 15 (A): H 8.166 8.166 7.463 0.703 RESID 16 (I): HA 3.872 3.872 3.729 0.143 RESID 16 (I): H 7.965 7.965 8.509 -0.544 RESID 17 (L): HA 4.075 4.075 4.151 -0.076 RESID 17 (L): H 8.181 8.181 8.133 0.048 RESID 18 (G): H 8.215 8.215 7.813 0.402 RESID 19 (K): HA 4.078 4.078 4.143 -0.065 RESID 19 (K): H 7.975 7.975 7.935 0.040 RESID 20 (A): HA 3.978 3.978 4.173 -0.195 RESID 20 (A): H 8.210 8.210 7.951 0.259 RESID 21 (A): HA 3.901 3.901 4.126 -0.225 RESID 21 (A): H 8.187 8.187 7.715 0.472 RESID 22 (T): HA 4.529 4.529 4.103 0.426 RESID 22 (T): H 8.406 8.406 7.607 0.799 RESID 23 (D): HA 4.470 4.470 4.614 -0.144 RESID 23 (D): H 8.209 8.209 8.179 0.030 RESID 24 (V): HA 3.829 3.829 3.756 0.073 RESID 24 (V): H 7.900 7.900 7.760 0.140 RESID 25 (V): HA 3.771 3.771 3.850 -0.079 RESID 25 (V): H 8.047 8.047 7.538 0.509 RESID 26 (A): HA 3.960 3.960 4.348 -0.388 RESID 26 (A): H 8.187 8.187 7.671 0.516 RESID 27 (A): HA 4.002 4.002 4.145 -0.143 RESID 27 (A): H 8.052 8.052 8.173 -0.121 RESID 28 (W): HA 4.353 4.353 4.350 0.003 RESID 28 (W): H 7.869 7.869 7.869 0.000 RESID 29 (K): HA 3.998 3.998 4.270 -0.272 RESID 29 (K): H 7.684 7.684 7.830 -0.146 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.110 RESID 4 (R): ----- -0.055 ----- ----- ----- 0.094 RESID 5 (I): ----- -0.150 ----- ----- ----- 0.354 RESID 6 (D): ----- 0.082 ----- ----- ----- 0.201 RESID 7 (A): ----- -0.087 ----- ----- ----- 0.214 RESID 9 (D): ----- -0.207 ----- ----- ----- 0.141 RESID 10 (F): ----- 0.288 ----- ----- ----- -0.075 RESID 12 (S): ----- -0.149 ----- ----- ----- 0.569 RESID 13 (S): ----- 0.171 ----- ----- ----- 0.021 RESID 15 (A): ----- -0.200 ----- ----- ----- 0.703 RESID 16 (I): ----- 0.143 ----- ----- ----- -0.544 RESID 17 (L): ----- -0.076 ----- ----- ----- 0.048 RESID 18 (G): ----- ----- ----- ----- ----- 0.402 RESID 19 (K): ----- -0.065 ----- ----- ----- 0.040 RESID 20 (A): ----- -0.195 ----- ----- ----- 0.259 RESID 21 (A): ----- -0.225 ----- ----- ----- 0.472 RESID 22 (T): ----- 0.426 ----- ----- ----- 0.799 RESID 23 (D): ----- -0.144 ----- ----- ----- 0.030 RESID 24 (V): ----- 0.073 ----- ----- ----- 0.140 RESID 25 (V): ----- -0.079 ----- ----- ----- 0.509 RESID 26 (A): ----- -0.388 ----- ----- ----- 0.516 RESID 27 (A): ----- -0.143 ----- ----- ----- -0.121 RESID 28 (W): ----- 0.003 ----- ----- ----- 0.000 RESID 29 (K): ----- -0.272 ----- ----- ----- -0.146 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 25 Average Difference: 0.068 +/- 0.182 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: 0.349 ppm Count: 25 Average Difference: -0.180 +/- 0.305 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.313 -0.225 RESID 2 (K): H 8.573 8.573 8.517 0.056 RESID 3 (G): H 8.410 8.410 8.515 -0.105 RESID 4 (R): HA 4.121 4.121 4.139 -0.018 RESID 4 (R): H 8.040 8.040 7.933 0.107 RESID 5 (I): HA 4.083 4.083 4.230 -0.147 RESID 5 (I): H 7.903 7.903 7.565 0.338 RESID 6 (D): HA 4.407 4.407 4.421 -0.014 RESID 6 (D): H 8.402 8.402 8.202 0.200 RESID 7 (A): HA 4.319 4.319 4.090 0.229 RESID 7 (A): H 8.013 8.013 7.730 0.283 RESID 9 (D): HA 4.347 4.347 4.627 -0.280 RESID 9 (D): H 8.203 8.203 8.073 0.130 RESID 10 (F): HA 4.636 4.636 4.354 0.282 RESID 10 (F): H 7.949 7.949 8.073 -0.124 RESID 12 (S): HA 4.226 4.226 4.332 -0.106 RESID 12 (S): H 8.255 8.255 7.689 0.566 RESID 13 (S): HA 4.542 4.542 4.343 0.199 RESID 13 (S): H 8.159 8.159 8.142 0.017 RESID 15 (A): HA 4.014 4.014 4.185 -0.171 RESID 15 (A): H 8.166 8.166 7.418 0.748 RESID 16 (I): HA 3.872 3.872 3.851 0.021 RESID 16 (I): H 7.965 7.965 8.511 -0.546 RESID 17 (L): HA 4.075 4.075 4.132 -0.057 RESID 17 (L): H 8.181 8.181 8.199 -0.018 RESID 18 (G): H 8.215 8.215 7.791 0.424 RESID 19 (K): HA 4.078 4.078 4.187 -0.109 RESID 19 (K): H 7.975 7.975 7.900 0.075 RESID 20 (A): HA 3.978 3.978 4.135 -0.157 RESID 20 (A): H 8.210 8.210 7.866 0.344 RESID 21 (A): HA 3.901 3.901 4.105 -0.204 RESID 21 (A): H 8.187 8.187 7.719 0.468 RESID 22 (T): HA 4.529 4.529 4.076 0.453 RESID 22 (T): H 8.406 8.406 7.595 0.811 RESID 23 (D): HA 4.470 4.470 4.540 -0.070 RESID 23 (D): H 8.209 8.209 8.091 0.118 RESID 24 (V): HA 3.829 3.829 3.815 0.014 RESID 24 (V): H 7.900 7.900 7.759 0.141 RESID 25 (V): HA 3.771 3.771 3.727 0.044 RESID 25 (V): H 8.047 8.047 7.465 0.582 RESID 26 (A): HA 3.960 3.960 4.258 -0.298 RESID 26 (A): H 8.187 8.187 7.736 0.451 RESID 27 (A): HA 4.002 4.002 4.211 -0.209 RESID 27 (A): H 8.052 8.052 7.966 0.086 RESID 28 (W): HA 4.353 4.353 4.405 -0.052 RESID 28 (W): H 7.869 7.869 8.329 -0.460 RESID 29 (K): HA 3.998 3.998 4.060 -0.062 RESID 29 (K): H 7.684 7.684 7.727 -0.043 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.105 RESID 4 (R): ----- -0.018 ----- ----- ----- 0.107 RESID 5 (I): ----- -0.147 ----- ----- ----- 0.338 RESID 6 (D): ----- -0.014 ----- ----- ----- 0.200 RESID 7 (A): ----- 0.229 ----- ----- ----- 0.283 RESID 9 (D): ----- -0.280 ----- ----- ----- 0.130 RESID 10 (F): ----- 0.282 ----- ----- ----- -0.124 RESID 12 (S): ----- -0.106 ----- ----- ----- 0.566 RESID 13 (S): ----- 0.199 ----- ----- ----- 0.017 RESID 15 (A): ----- -0.171 ----- ----- ----- 0.748 RESID 16 (I): ----- 0.021 ----- ----- ----- -0.546 RESID 17 (L): ----- -0.057 ----- ----- ----- -0.018 RESID 18 (G): ----- ----- ----- ----- ----- 0.424 RESID 19 (K): ----- -0.109 ----- ----- ----- 0.075 RESID 20 (A): ----- -0.157 ----- ----- ----- 0.344 RESID 21 (A): ----- -0.204 ----- ----- ----- 0.468 RESID 22 (T): ----- 0.453 ----- ----- ----- 0.811 RESID 23 (D): ----- -0.070 ----- ----- ----- 0.118 RESID 24 (V): ----- 0.014 ----- ----- ----- 0.141 RESID 25 (V): ----- 0.044 ----- ----- ----- 0.582 RESID 26 (A): ----- -0.298 ----- ----- ----- 0.451 RESID 27 (A): ----- -0.209 ----- ----- ----- 0.086 RESID 28 (W): ----- -0.052 ----- ----- ----- -0.460 RESID 29 (K): ----- -0.062 ----- ----- ----- -0.043 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 25 Average Difference: 0.044 +/- 0.178 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: 0.371 ppm Count: 25 Average Difference: -0.186 +/- 0.328 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.355 -0.267 RESID 2 (K): H 8.573 8.573 8.754 -0.181 RESID 3 (G): H 8.410 8.410 8.529 -0.119 RESID 4 (R): HA 4.121 4.121 4.148 -0.027 RESID 4 (R): H 8.040 8.040 7.743 0.297 RESID 5 (I): HA 4.083 4.083 4.060 0.023 RESID 5 (I): H 7.903 7.903 7.735 0.168 RESID 6 (D): HA 4.407 4.407 4.416 -0.009 RESID 6 (D): H 8.402 8.402 8.243 0.159 RESID 7 (A): HA 4.319 4.319 4.101 0.218 RESID 7 (A): H 8.013 8.013 7.737 0.276 RESID 9 (D): HA 4.347 4.347 4.514 -0.167 RESID 9 (D): H 8.203 8.203 8.000 0.203 RESID 10 (F): HA 4.636 4.636 4.292 0.344 RESID 10 (F): H 7.949 7.949 8.049 -0.100 RESID 12 (S): HA 4.226 4.226 4.321 -0.095 RESID 12 (S): H 8.255 8.255 7.633 0.622 RESID 13 (S): HA 4.542 4.542 4.316 0.226 RESID 13 (S): H 8.159 8.159 8.254 -0.095 RESID 15 (A): HA 4.014 4.014 4.178 -0.164 RESID 15 (A): H 8.166 8.166 7.398 0.768 RESID 16 (I): HA 3.872 3.872 3.853 0.019 RESID 16 (I): H 7.965 7.965 8.356 -0.391 RESID 17 (L): HA 4.075 4.075 4.125 -0.050 RESID 17 (L): H 8.181 8.181 8.176 0.005 RESID 18 (G): H 8.215 8.215 7.854 0.361 RESID 19 (K): HA 4.078 4.078 4.149 -0.071 RESID 19 (K): H 7.975 7.975 7.950 0.025 RESID 20 (A): HA 3.978 3.978 4.170 -0.192 RESID 20 (A): H 8.210 8.210 7.762 0.448 RESID 21 (A): HA 3.901 3.901 4.141 -0.240 RESID 21 (A): H 8.187 8.187 7.731 0.456 RESID 22 (T): HA 4.529 4.529 4.171 0.358 RESID 22 (T): H 8.406 8.406 7.649 0.757 RESID 23 (D): HA 4.470 4.470 4.609 -0.139 RESID 23 (D): H 8.209 8.209 8.164 0.045 RESID 24 (V): HA 3.829 3.829 3.845 -0.016 RESID 24 (V): H 7.900 7.900 7.836 0.064 RESID 25 (V): HA 3.771 3.771 3.816 -0.045 RESID 25 (V): H 8.047 8.047 7.535 0.512 RESID 26 (A): HA 3.960 3.960 4.260 -0.300 RESID 26 (A): H 8.187 8.187 7.761 0.426 RESID 27 (A): HA 4.002 4.002 4.219 -0.217 RESID 27 (A): H 8.052 8.052 7.990 0.062 RESID 28 (W): HA 4.353 4.353 4.412 -0.059 RESID 28 (W): H 7.869 7.869 8.384 -0.515 RESID 29 (K): HA 3.998 3.998 3.767 0.231 RESID 29 (K): H 7.684 7.684 7.673 0.011 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.119 RESID 4 (R): ----- -0.027 ----- ----- ----- 0.297 RESID 5 (I): ----- 0.023 ----- ----- ----- 0.168 RESID 6 (D): ----- -0.009 ----- ----- ----- 0.159 RESID 7 (A): ----- 0.218 ----- ----- ----- 0.276 RESID 9 (D): ----- -0.167 ----- ----- ----- 0.203 RESID 10 (F): ----- 0.344 ----- ----- ----- -0.100 RESID 12 (S): ----- -0.095 ----- ----- ----- 0.622 RESID 13 (S): ----- 0.226 ----- ----- ----- -0.095 RESID 15 (A): ----- -0.164 ----- ----- ----- 0.768 RESID 16 (I): ----- 0.019 ----- ----- ----- -0.391 RESID 17 (L): ----- -0.050 ----- ----- ----- 0.005 RESID 18 (G): ----- ----- ----- ----- ----- 0.361 RESID 19 (K): ----- -0.071 ----- ----- ----- 0.025 RESID 20 (A): ----- -0.192 ----- ----- ----- 0.448 RESID 21 (A): ----- -0.240 ----- ----- ----- 0.456 RESID 22 (T): ----- 0.358 ----- ----- ----- 0.757 RESID 23 (D): ----- -0.139 ----- ----- ----- 0.045 RESID 24 (V): ----- -0.016 ----- ----- ----- 0.064 RESID 25 (V): ----- -0.045 ----- ----- ----- 0.512 RESID 26 (A): ----- -0.300 ----- ----- ----- 0.426 RESID 27 (A): ----- -0.217 ----- ----- ----- 0.062 RESID 28 (W): ----- -0.059 ----- ----- ----- -0.515 RESID 29 (K): ----- 0.231 ----- ----- ----- 0.011 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 25 Average Difference: 0.032 +/- 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: 0.363 ppm Count: 25 Average Difference: -0.171 +/- 0.327 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.271 -0.183 RESID 2 (K): H 8.573 8.573 8.288 0.285 RESID 3 (G): H 8.410 8.410 8.587 -0.177 RESID 4 (R): HA 4.121 4.121 4.148 -0.027 RESID 4 (R): H 8.040 8.040 7.878 0.162 RESID 5 (I): HA 4.083 4.083 4.235 -0.152 RESID 5 (I): H 7.903 7.903 7.605 0.298 RESID 6 (D): HA 4.407 4.407 4.474 -0.067 RESID 6 (D): H 8.402 8.402 8.246 0.156 RESID 7 (A): HA 4.319 4.319 4.127 0.192 RESID 7 (A): H 8.013 8.013 7.679 0.334 RESID 9 (D): HA 4.347 4.347 4.507 -0.160 RESID 9 (D): H 8.203 8.203 8.014 0.189 RESID 10 (F): HA 4.636 4.636 4.320 0.316 RESID 10 (F): H 7.949 7.949 8.079 -0.130 RESID 12 (S): HA 4.226 4.226 4.354 -0.128 RESID 12 (S): H 8.255 8.255 7.656 0.599 RESID 13 (S): HA 4.542 4.542 4.295 0.247 RESID 13 (S): H 8.159 8.159 8.011 0.148 RESID 15 (A): HA 4.014 4.014 4.181 -0.167 RESID 15 (A): H 8.166 8.166 7.410 0.756 RESID 16 (I): HA 3.872 3.872 3.838 0.034 RESID 16 (I): H 7.965 7.965 8.460 -0.495 RESID 17 (L): HA 4.075 4.075 4.266 -0.191 RESID 17 (L): H 8.181 8.181 8.132 0.049 RESID 18 (G): H 8.215 8.215 7.811 0.404 RESID 19 (K): HA 4.078 4.078 4.136 -0.058 RESID 19 (K): H 7.975 7.975 7.948 0.027 RESID 20 (A): HA 3.978 3.978 4.162 -0.184 RESID 20 (A): H 8.210 8.210 7.709 0.501 RESID 21 (A): HA 3.901 3.901 4.129 -0.228 RESID 21 (A): H 8.187 8.187 7.753 0.434 RESID 22 (T): HA 4.529 4.529 4.162 0.367 RESID 22 (T): H 8.406 8.406 7.630 0.776 RESID 23 (D): HA 4.470 4.470 4.594 -0.124 RESID 23 (D): H 8.209 8.209 8.139 0.070 RESID 24 (V): HA 3.829 3.829 3.838 -0.009 RESID 24 (V): H 7.900 7.900 7.754 0.146 RESID 25 (V): HA 3.771 3.771 3.828 -0.057 RESID 25 (V): H 8.047 8.047 7.565 0.482 RESID 26 (A): HA 3.960 3.960 4.349 -0.389 RESID 26 (A): H 8.187 8.187 7.699 0.488 RESID 27 (A): HA 4.002 4.002 4.149 -0.147 RESID 27 (A): H 8.052 8.052 8.180 -0.128 RESID 28 (W): HA 4.353 4.353 4.383 -0.030 RESID 28 (W): H 7.869 7.869 7.886 -0.017 RESID 29 (K): HA 3.998 3.998 4.108 -0.110 RESID 29 (K): H 7.684 7.684 7.717 -0.033 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.177 RESID 4 (R): ----- -0.027 ----- ----- ----- 0.162 RESID 5 (I): ----- -0.152 ----- ----- ----- 0.298 RESID 6 (D): ----- -0.067 ----- ----- ----- 0.156 RESID 7 (A): ----- 0.192 ----- ----- ----- 0.334 RESID 9 (D): ----- -0.160 ----- ----- ----- 0.189 RESID 10 (F): ----- 0.316 ----- ----- ----- -0.130 RESID 12 (S): ----- -0.128 ----- ----- ----- 0.599 RESID 13 (S): ----- 0.247 ----- ----- ----- 0.148 RESID 15 (A): ----- -0.167 ----- ----- ----- 0.756 RESID 16 (I): ----- 0.034 ----- ----- ----- -0.495 RESID 17 (L): ----- -0.191 ----- ----- ----- 0.049 RESID 18 (G): ----- ----- ----- ----- ----- 0.404 RESID 19 (K): ----- -0.058 ----- ----- ----- 0.027 RESID 20 (A): ----- -0.184 ----- ----- ----- 0.501 RESID 21 (A): ----- -0.228 ----- ----- ----- 0.434 RESID 22 (T): ----- 0.367 ----- ----- ----- 0.776 RESID 23 (D): ----- -0.124 ----- ----- ----- 0.070 RESID 24 (V): ----- -0.009 ----- ----- ----- 0.146 RESID 25 (V): ----- -0.057 ----- ----- ----- 0.482 RESID 26 (A): ----- -0.389 ----- ----- ----- 0.488 RESID 27 (A): ----- -0.147 ----- ----- ----- -0.128 RESID 28 (W): ----- -0.030 ----- ----- ----- -0.017 RESID 29 (K): ----- -0.110 ----- ----- ----- -0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 25 Average Difference: 0.058 +/- 0.174 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: 0.365 ppm Count: 25 Average Difference: -0.213 +/- 0.303 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.359 -0.271 RESID 2 (K): H 8.573 8.573 8.709 -0.136 RESID 3 (G): H 8.410 8.410 8.504 -0.094 RESID 4 (R): HA 4.121 4.121 4.135 -0.014 RESID 4 (R): H 8.040 8.040 7.744 0.296 RESID 5 (I): HA 4.083 4.083 4.022 0.061 RESID 5 (I): H 7.903 7.903 7.793 0.110 RESID 6 (D): HA 4.407 4.407 4.370 0.037 RESID 6 (D): H 8.402 8.402 8.236 0.166 RESID 7 (A): HA 4.319 4.319 4.353 -0.034 RESID 7 (A): H 8.013 8.013 7.825 0.188 RESID 9 (D): HA 4.347 4.347 4.558 -0.211 RESID 9 (D): H 8.203 8.203 8.085 0.118 RESID 10 (F): HA 4.636 4.636 4.346 0.290 RESID 10 (F): H 7.949 7.949 8.018 -0.069 RESID 12 (S): HA 4.226 4.226 4.428 -0.202 RESID 12 (S): H 8.255 8.255 7.658 0.597 RESID 13 (S): HA 4.542 4.542 4.363 0.179 RESID 13 (S): H 8.159 8.159 8.088 0.071 RESID 15 (A): HA 4.014 4.014 4.213 -0.199 RESID 15 (A): H 8.166 8.166 7.493 0.673 RESID 16 (I): HA 3.872 3.872 3.786 0.086 RESID 16 (I): H 7.965 7.965 8.493 -0.528 RESID 17 (L): HA 4.075 4.075 4.250 -0.175 RESID 17 (L): H 8.181 8.181 8.319 -0.138 RESID 18 (G): H 8.215 8.215 7.840 0.375 RESID 19 (K): HA 4.078 4.078 4.201 -0.123 RESID 19 (K): H 7.975 7.975 7.960 0.015 RESID 20 (A): HA 3.978 3.978 4.167 -0.189 RESID 20 (A): H 8.210 8.210 7.747 0.463 RESID 21 (A): HA 3.901 3.901 4.129 -0.228 RESID 21 (A): H 8.187 8.187 7.673 0.514 RESID 22 (T): HA 4.529 4.529 4.206 0.323 RESID 22 (T): H 8.406 8.406 7.572 0.834 RESID 23 (D): HA 4.470 4.470 4.577 -0.107 RESID 23 (D): H 8.209 8.209 8.091 0.118 RESID 24 (V): HA 3.829 3.829 3.826 0.003 RESID 24 (V): H 7.900 7.900 7.769 0.131 RESID 25 (V): HA 3.771 3.771 3.849 -0.078 RESID 25 (V): H 8.047 8.047 7.461 0.586 RESID 26 (A): HA 3.960 3.960 4.332 -0.372 RESID 26 (A): H 8.187 8.187 7.573 0.614 RESID 27 (A): HA 4.002 4.002 4.156 -0.154 RESID 27 (A): H 8.052 8.052 8.179 -0.127 RESID 28 (W): HA 4.353 4.353 4.379 -0.026 RESID 28 (W): H 7.869 7.869 7.885 -0.016 RESID 29 (K): HA 3.998 3.998 4.204 -0.206 RESID 29 (K): H 7.684 7.684 7.717 -0.033 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.094 RESID 4 (R): ----- -0.014 ----- ----- ----- 0.296 RESID 5 (I): ----- 0.061 ----- ----- ----- 0.110 RESID 6 (D): ----- 0.037 ----- ----- ----- 0.166 RESID 7 (A): ----- -0.034 ----- ----- ----- 0.188 RESID 9 (D): ----- -0.211 ----- ----- ----- 0.118 RESID 10 (F): ----- 0.290 ----- ----- ----- -0.069 RESID 12 (S): ----- -0.202 ----- ----- ----- 0.597 RESID 13 (S): ----- 0.179 ----- ----- ----- 0.071 RESID 15 (A): ----- -0.199 ----- ----- ----- 0.673 RESID 16 (I): ----- 0.086 ----- ----- ----- -0.528 RESID 17 (L): ----- -0.175 ----- ----- ----- -0.138 RESID 18 (G): ----- ----- ----- ----- ----- 0.375 RESID 19 (K): ----- -0.123 ----- ----- ----- 0.015 RESID 20 (A): ----- -0.189 ----- ----- ----- 0.463 RESID 21 (A): ----- -0.228 ----- ----- ----- 0.514 RESID 22 (T): ----- 0.323 ----- ----- ----- 0.834 RESID 23 (D): ----- -0.107 ----- ----- ----- 0.118 RESID 24 (V): ----- 0.003 ----- ----- ----- 0.131 RESID 25 (V): ----- -0.078 ----- ----- ----- 0.586 RESID 26 (A): ----- -0.372 ----- ----- ----- 0.614 RESID 27 (A): ----- -0.154 ----- ----- ----- -0.127 RESID 28 (W): ----- -0.026 ----- ----- ----- -0.016 RESID 29 (K): ----- -0.206 ----- ----- ----- -0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 25 Average Difference: 0.073 +/- 0.168 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: 0.369 ppm Count: 25 Average Difference: -0.189 +/- 0.323 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.306 -0.218 RESID 2 (K): H 8.573 8.573 8.559 0.014 RESID 3 (G): H 8.410 8.410 8.521 -0.111 RESID 4 (R): HA 4.121 4.121 4.169 -0.048 RESID 4 (R): H 8.040 8.040 7.925 0.115 RESID 5 (I): HA 4.083 4.083 4.245 -0.162 RESID 5 (I): H 7.903 7.903 7.567 0.336 RESID 6 (D): HA 4.407 4.407 4.282 0.125 RESID 6 (D): H 8.402 8.402 8.202 0.200 RESID 7 (A): HA 4.319 4.319 4.408 -0.089 RESID 7 (A): H 8.013 8.013 7.794 0.219 RESID 9 (D): HA 4.347 4.347 4.558 -0.211 RESID 9 (D): H 8.203 8.203 8.051 0.152 RESID 10 (F): HA 4.636 4.636 4.363 0.273 RESID 10 (F): H 7.949 7.949 8.009 -0.060 RESID 12 (S): HA 4.226 4.226 4.334 -0.108 RESID 12 (S): H 8.255 8.255 7.670 0.585 RESID 13 (S): HA 4.542 4.542 4.397 0.145 RESID 13 (S): H 8.159 8.159 8.208 -0.049 RESID 15 (A): HA 4.014 4.014 4.222 -0.208 RESID 15 (A): H 8.166 8.166 7.459 0.707 RESID 16 (I): HA 3.872 3.872 3.795 0.077 RESID 16 (I): H 7.965 7.965 8.483 -0.518 RESID 17 (L): HA 4.075 4.075 4.245 -0.170 RESID 17 (L): H 8.181 8.181 8.178 0.003 RESID 18 (G): H 8.215 8.215 7.877 0.338 RESID 19 (K): HA 4.078 4.078 4.201 -0.123 RESID 19 (K): H 7.975 7.975 7.965 0.010 RESID 20 (A): HA 3.978 3.978 4.142 -0.164 RESID 20 (A): H 8.210 8.210 7.707 0.503 RESID 21 (A): HA 3.901 3.901 4.160 -0.259 RESID 21 (A): H 8.187 8.187 7.726 0.461 RESID 22 (T): HA 4.529 4.529 4.178 0.351 RESID 22 (T): H 8.406 8.406 7.631 0.775 RESID 23 (D): HA 4.470 4.470 4.625 -0.155 RESID 23 (D): H 8.209 8.209 8.145 0.064 RESID 24 (V): HA 3.829 3.829 3.787 0.042 RESID 24 (V): H 7.900 7.900 7.891 0.009 RESID 25 (V): HA 3.771 3.771 3.813 -0.042 RESID 25 (V): H 8.047 8.047 7.487 0.560 RESID 26 (A): HA 3.960 3.960 4.340 -0.380 RESID 26 (A): H 8.187 8.187 7.538 0.649 RESID 27 (A): HA 4.002 4.002 4.159 -0.157 RESID 27 (A): H 8.052 8.052 8.068 -0.016 RESID 28 (W): HA 4.353 4.353 4.352 0.001 RESID 28 (W): H 7.869 7.869 7.807 0.062 RESID 29 (K): HA 3.998 3.998 4.207 -0.209 RESID 29 (K): H 7.684 7.684 7.811 -0.127 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.111 RESID 4 (R): ----- -0.048 ----- ----- ----- 0.115 RESID 5 (I): ----- -0.162 ----- ----- ----- 0.336 RESID 6 (D): ----- 0.125 ----- ----- ----- 0.200 RESID 7 (A): ----- -0.089 ----- ----- ----- 0.219 RESID 9 (D): ----- -0.211 ----- ----- ----- 0.152 RESID 10 (F): ----- 0.273 ----- ----- ----- -0.060 RESID 12 (S): ----- -0.108 ----- ----- ----- 0.585 RESID 13 (S): ----- 0.145 ----- ----- ----- -0.049 RESID 15 (A): ----- -0.208 ----- ----- ----- 0.707 RESID 16 (I): ----- 0.077 ----- ----- ----- -0.518 RESID 17 (L): ----- -0.170 ----- ----- ----- 0.003 RESID 18 (G): ----- ----- ----- ----- ----- 0.338 RESID 19 (K): ----- -0.123 ----- ----- ----- 0.010 RESID 20 (A): ----- -0.164 ----- ----- ----- 0.503 RESID 21 (A): ----- -0.259 ----- ----- ----- 0.461 RESID 22 (T): ----- 0.351 ----- ----- ----- 0.775 RESID 23 (D): ----- -0.155 ----- ----- ----- 0.064 RESID 24 (V): ----- 0.042 ----- ----- ----- 0.009 RESID 25 (V): ----- -0.042 ----- ----- ----- 0.560 RESID 26 (A): ----- -0.380 ----- ----- ----- 0.649 RESID 27 (A): ----- -0.157 ----- ----- ----- -0.016 RESID 28 (W): ----- 0.001 ----- ----- ----- 0.062 RESID 29 (K): ----- -0.209 ----- ----- ----- -0.127 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 25 Average Difference: 0.076 +/- 0.168 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: 0.364 ppm Count: 25 Average Difference: -0.195 +/- 0.313 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.258 -0.170 RESID 2 (K): H 8.573 8.573 8.300 0.273 RESID 3 (G): H 8.410 8.410 8.499 -0.089 RESID 4 (R): HA 4.121 4.121 4.140 -0.019 RESID 4 (R): H 8.040 8.040 7.815 0.225 RESID 5 (I): HA 4.083 4.083 4.189 -0.106 RESID 5 (I): H 7.903 7.903 7.578 0.325 RESID 6 (D): HA 4.407 4.407 4.312 0.095 RESID 6 (D): H 8.402 8.402 8.219 0.183 RESID 7 (A): HA 4.319 4.319 4.417 -0.098 RESID 7 (A): H 8.013 8.013 7.725 0.288 RESID 9 (D): HA 4.347 4.347 4.480 -0.133 RESID 9 (D): H 8.203 8.203 7.977 0.226 RESID 10 (F): HA 4.636 4.636 4.327 0.309 RESID 10 (F): H 7.949 7.949 8.017 -0.068 RESID 12 (S): HA 4.226 4.226 4.344 -0.118 RESID 12 (S): H 8.255 8.255 7.667 0.588 RESID 13 (S): HA 4.542 4.542 4.355 0.187 RESID 13 (S): H 8.159 8.159 8.159 0.000 RESID 15 (A): HA 4.014 4.014 4.221 -0.207 RESID 15 (A): H 8.166 8.166 7.454 0.712 RESID 16 (I): HA 3.872 3.872 3.827 0.045 RESID 16 (I): H 7.965 7.965 8.422 -0.457 RESID 17 (L): HA 4.075 4.075 4.186 -0.111 RESID 17 (L): H 8.181 8.181 8.189 -0.008 RESID 18 (G): H 8.215 8.215 7.829 0.386 RESID 19 (K): HA 4.078 4.078 4.167 -0.089 RESID 19 (K): H 7.975 7.975 7.964 0.011 RESID 20 (A): HA 3.978 3.978 4.190 -0.212 RESID 20 (A): H 8.210 8.210 7.784 0.426 RESID 21 (A): HA 3.901 3.901 4.124 -0.223 RESID 21 (A): H 8.187 8.187 7.688 0.499 RESID 22 (T): HA 4.529 4.529 4.225 0.304 RESID 22 (T): H 8.406 8.406 7.610 0.796 RESID 23 (D): HA 4.470 4.470 4.592 -0.122 RESID 23 (D): H 8.209 8.209 8.152 0.057 RESID 24 (V): HA 3.829 3.829 3.830 -0.001 RESID 24 (V): H 7.900 7.900 7.738 0.162 RESID 25 (V): HA 3.771 3.771 3.864 -0.093 RESID 25 (V): H 8.047 8.047 7.560 0.487 RESID 26 (A): HA 3.960 3.960 4.155 -0.195 RESID 26 (A): H 8.187 8.187 7.719 0.468 RESID 27 (A): HA 4.002 4.002 4.222 -0.220 RESID 27 (A): H 8.052 8.052 7.925 0.127 RESID 28 (W): HA 4.353 4.353 4.425 -0.072 RESID 28 (W): H 7.869 7.869 8.389 -0.520 RESID 29 (K): HA 3.998 3.998 3.788 0.210 RESID 29 (K): H 7.684 7.684 7.612 0.072 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.089 RESID 4 (R): ----- -0.019 ----- ----- ----- 0.225 RESID 5 (I): ----- -0.106 ----- ----- ----- 0.325 RESID 6 (D): ----- 0.095 ----- ----- ----- 0.183 RESID 7 (A): ----- -0.098 ----- ----- ----- 0.288 RESID 9 (D): ----- -0.133 ----- ----- ----- 0.226 RESID 10 (F): ----- 0.309 ----- ----- ----- -0.068 RESID 12 (S): ----- -0.118 ----- ----- ----- 0.588 RESID 13 (S): ----- 0.187 ----- ----- ----- 0.000 RESID 15 (A): ----- -0.207 ----- ----- ----- 0.712 RESID 16 (I): ----- 0.045 ----- ----- ----- -0.457 RESID 17 (L): ----- -0.111 ----- ----- ----- -0.008 RESID 18 (G): ----- ----- ----- ----- ----- 0.386 RESID 19 (K): ----- -0.089 ----- ----- ----- 0.011 RESID 20 (A): ----- -0.212 ----- ----- ----- 0.426 RESID 21 (A): ----- -0.223 ----- ----- ----- 0.499 RESID 22 (T): ----- 0.304 ----- ----- ----- 0.796 RESID 23 (D): ----- -0.122 ----- ----- ----- 0.057 RESID 24 (V): ----- -0.001 ----- ----- ----- 0.162 RESID 25 (V): ----- -0.093 ----- ----- ----- 0.487 RESID 26 (A): ----- -0.195 ----- ----- ----- 0.468 RESID 27 (A): ----- -0.220 ----- ----- ----- 0.127 RESID 28 (W): ----- -0.072 ----- ----- ----- -0.520 RESID 29 (K): ----- 0.210 ----- ----- ----- 0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 25 Average Difference: 0.050 +/- 0.157 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: 0.372 ppm Count: 25 Average Difference: -0.207 +/- 0.316 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.360 -0.272 RESID 2 (K): H 8.573 8.573 8.701 -0.128 RESID 3 (G): H 8.410 8.410 8.427 -0.017 RESID 4 (R): HA 4.121 4.121 4.119 0.002 RESID 4 (R): H 8.040 8.040 7.723 0.317 RESID 5 (I): HA 4.083 4.083 4.069 0.014 RESID 5 (I): H 7.903 7.903 7.683 0.220 RESID 6 (D): HA 4.407 4.407 4.436 -0.029 RESID 6 (D): H 8.402 8.402 8.225 0.177 RESID 7 (A): HA 4.319 4.319 4.095 0.224 RESID 7 (A): H 8.013 8.013 7.740 0.273 RESID 9 (D): HA 4.347 4.347 4.489 -0.142 RESID 9 (D): H 8.203 8.203 8.029 0.174 RESID 10 (F): HA 4.636 4.636 4.341 0.295 RESID 10 (F): H 7.949 7.949 8.058 -0.109 RESID 12 (S): HA 4.226 4.226 4.378 -0.152 RESID 12 (S): H 8.255 8.255 7.660 0.595 RESID 13 (S): HA 4.542 4.542 4.273 0.269 RESID 13 (S): H 8.159 8.159 8.082 0.077 RESID 15 (A): HA 4.014 4.014 4.173 -0.159 RESID 15 (A): H 8.166 8.166 7.321 0.845 RESID 16 (I): HA 3.872 3.872 3.811 0.061 RESID 16 (I): H 7.965 7.965 8.572 -0.607 RESID 17 (L): HA 4.075 4.075 4.193 -0.118 RESID 17 (L): H 8.181 8.181 8.321 -0.140 RESID 18 (G): H 8.215 8.215 7.876 0.339 RESID 19 (K): HA 4.078 4.078 4.206 -0.128 RESID 19 (K): H 7.975 7.975 7.918 0.057 RESID 20 (A): HA 3.978 3.978 4.148 -0.170 RESID 20 (A): H 8.210 8.210 7.860 0.350 RESID 21 (A): HA 3.901 3.901 4.109 -0.208 RESID 21 (A): H 8.187 8.187 7.658 0.529 RESID 22 (T): HA 4.529 4.529 4.118 0.411 RESID 22 (T): H 8.406 8.406 7.558 0.848 RESID 23 (D): HA 4.470 4.470 4.595 -0.125 RESID 23 (D): H 8.209 8.209 8.180 0.029 RESID 24 (V): HA 3.829 3.829 3.821 0.008 RESID 24 (V): H 7.900 7.900 7.814 0.086 RESID 25 (V): HA 3.771 3.771 3.771 -0.000 RESID 25 (V): H 8.047 8.047 7.491 0.556 RESID 26 (A): HA 3.960 3.960 4.361 -0.401 RESID 26 (A): H 8.187 8.187 7.665 0.522 RESID 27 (A): HA 4.002 4.002 4.167 -0.165 RESID 27 (A): H 8.052 8.052 8.188 -0.136 RESID 28 (W): HA 4.353 4.353 4.398 -0.045 RESID 28 (W): H 7.869 7.869 7.789 0.080 RESID 29 (K): HA 3.998 3.998 3.962 0.036 RESID 29 (K): H 7.684 7.684 7.719 -0.035 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.017 RESID 4 (R): ----- 0.002 ----- ----- ----- 0.317 RESID 5 (I): ----- 0.014 ----- ----- ----- 0.220 RESID 6 (D): ----- -0.029 ----- ----- ----- 0.177 RESID 7 (A): ----- 0.224 ----- ----- ----- 0.273 RESID 9 (D): ----- -0.142 ----- ----- ----- 0.174 RESID 10 (F): ----- 0.295 ----- ----- ----- -0.109 RESID 12 (S): ----- -0.152 ----- ----- ----- 0.595 RESID 13 (S): ----- 0.269 ----- ----- ----- 0.077 RESID 15 (A): ----- -0.159 ----- ----- ----- 0.845 RESID 16 (I): ----- 0.061 ----- ----- ----- -0.607 RESID 17 (L): ----- -0.118 ----- ----- ----- -0.140 RESID 18 (G): ----- ----- ----- ----- ----- 0.339 RESID 19 (K): ----- -0.128 ----- ----- ----- 0.057 RESID 20 (A): ----- -0.170 ----- ----- ----- 0.350 RESID 21 (A): ----- -0.208 ----- ----- ----- 0.529 RESID 22 (T): ----- 0.411 ----- ----- ----- 0.848 RESID 23 (D): ----- -0.125 ----- ----- ----- 0.029 RESID 24 (V): ----- 0.008 ----- ----- ----- 0.086 RESID 25 (V): ----- -0.000 ----- ----- ----- 0.556 RESID 26 (A): ----- -0.401 ----- ----- ----- 0.522 RESID 27 (A): ----- -0.165 ----- ----- ----- -0.136 RESID 28 (W): ----- -0.045 ----- ----- ----- 0.080 RESID 29 (K): ----- 0.036 ----- ----- ----- -0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 25 Average Difference: 0.039 +/- 0.184 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: 0.381 ppm Count: 25 Average Difference: -0.196 +/- 0.334 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.343 -0.255 RESID 2 (K): H 8.573 8.573 8.792 -0.219 RESID 3 (G): H 8.410 8.410 8.612 -0.202 RESID 4 (R): HA 4.121 4.121 4.201 -0.080 RESID 4 (R): H 8.040 8.040 7.695 0.345 RESID 5 (I): HA 4.083 4.083 4.103 -0.020 RESID 5 (I): H 7.903 7.903 7.704 0.199 RESID 6 (D): HA 4.407 4.407 4.316 0.091 RESID 6 (D): H 8.402 8.402 8.203 0.199 RESID 7 (A): HA 4.319 4.319 4.382 -0.063 RESID 7 (A): H 8.013 8.013 7.796 0.217 RESID 9 (D): HA 4.347 4.347 4.461 -0.114 RESID 9 (D): H 8.203 8.203 7.976 0.227 RESID 10 (F): HA 4.636 4.636 4.335 0.301 RESID 10 (F): H 7.949 7.949 8.030 -0.081 RESID 12 (S): HA 4.226 4.226 4.405 -0.179 RESID 12 (S): H 8.255 8.255 7.657 0.598 RESID 13 (S): HA 4.542 4.542 4.307 0.235 RESID 13 (S): H 8.159 8.159 8.078 0.081 RESID 15 (A): HA 4.014 4.014 4.190 -0.176 RESID 15 (A): H 8.166 8.166 7.433 0.733 RESID 16 (I): HA 3.872 3.872 3.841 0.031 RESID 16 (I): H 7.965 7.965 8.493 -0.528 RESID 17 (L): HA 4.075 4.075 4.215 -0.140 RESID 17 (L): H 8.181 8.181 8.171 0.010 RESID 18 (G): H 8.215 8.215 7.821 0.394 RESID 19 (K): HA 4.078 4.078 4.187 -0.109 RESID 19 (K): H 7.975 7.975 7.936 0.039 RESID 20 (A): HA 3.978 3.978 4.144 -0.166 RESID 20 (A): H 8.210 8.210 7.695 0.515 RESID 21 (A): HA 3.901 3.901 4.111 -0.210 RESID 21 (A): H 8.187 8.187 7.706 0.481 RESID 22 (T): HA 4.529 4.529 4.142 0.387 RESID 22 (T): H 8.406 8.406 7.589 0.817 RESID 23 (D): HA 4.470 4.470 4.587 -0.117 RESID 23 (D): H 8.209 8.209 8.140 0.069 RESID 24 (V): HA 3.829 3.829 3.867 -0.038 RESID 24 (V): H 7.900 7.900 7.801 0.099 RESID 25 (V): HA 3.771 3.771 3.587 0.184 RESID 25 (V): H 8.047 8.047 7.423 0.624 RESID 26 (A): HA 3.960 3.960 4.312 -0.352 RESID 26 (A): H 8.187 8.187 7.601 0.586 RESID 27 (A): HA 4.002 4.002 4.332 -0.330 RESID 27 (A): H 8.052 8.052 8.184 -0.132 RESID 28 (W): HA 4.353 4.353 4.371 -0.018 RESID 28 (W): H 7.869 7.869 8.196 -0.327 RESID 29 (K): HA 3.998 3.998 4.151 -0.153 RESID 29 (K): H 7.684 7.684 7.724 -0.040 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.202 RESID 4 (R): ----- -0.080 ----- ----- ----- 0.345 RESID 5 (I): ----- -0.020 ----- ----- ----- 0.199 RESID 6 (D): ----- 0.091 ----- ----- ----- 0.199 RESID 7 (A): ----- -0.063 ----- ----- ----- 0.217 RESID 9 (D): ----- -0.114 ----- ----- ----- 0.227 RESID 10 (F): ----- 0.301 ----- ----- ----- -0.081 RESID 12 (S): ----- -0.179 ----- ----- ----- 0.598 RESID 13 (S): ----- 0.235 ----- ----- ----- 0.081 RESID 15 (A): ----- -0.176 ----- ----- ----- 0.733 RESID 16 (I): ----- 0.031 ----- ----- ----- -0.528 RESID 17 (L): ----- -0.140 ----- ----- ----- 0.010 RESID 18 (G): ----- ----- ----- ----- ----- 0.394 RESID 19 (K): ----- -0.109 ----- ----- ----- 0.039 RESID 20 (A): ----- -0.166 ----- ----- ----- 0.515 RESID 21 (A): ----- -0.210 ----- ----- ----- 0.481 RESID 22 (T): ----- 0.387 ----- ----- ----- 0.817 RESID 23 (D): ----- -0.117 ----- ----- ----- 0.069 RESID 24 (V): ----- -0.038 ----- ----- ----- 0.099 RESID 25 (V): ----- 0.184 ----- ----- ----- 0.624 RESID 26 (A): ----- -0.352 ----- ----- ----- 0.586 RESID 27 (A): ----- -0.330 ----- ----- ----- -0.132 RESID 28 (W): ----- -0.018 ----- ----- ----- -0.327 RESID 29 (K): ----- -0.153 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 25 Average Difference: 0.060 +/- 0.182 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: 25 Average Difference: -0.188 +/- 0.346 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.320 -0.232 RESID 2 (K): H 8.573 8.573 8.628 -0.055 RESID 3 (G): H 8.410 8.410 8.531 -0.121 RESID 4 (R): HA 4.121 4.121 4.139 -0.018 RESID 4 (R): H 8.040 8.040 7.790 0.250 RESID 5 (I): HA 4.083 4.083 4.000 0.083 RESID 5 (I): H 7.903 7.903 7.759 0.144 RESID 6 (D): HA 4.407 4.407 4.440 -0.033 RESID 6 (D): H 8.402 8.402 8.229 0.173 RESID 7 (A): HA 4.319 4.319 4.079 0.240 RESID 7 (A): H 8.013 8.013 7.704 0.309 RESID 9 (D): HA 4.347 4.347 4.581 -0.234 RESID 9 (D): H 8.203 8.203 8.093 0.110 RESID 10 (F): HA 4.636 4.636 4.343 0.293 RESID 10 (F): H 7.949 7.949 8.065 -0.116 RESID 12 (S): HA 4.226 4.226 4.347 -0.121 RESID 12 (S): H 8.255 8.255 7.685 0.570 RESID 13 (S): HA 4.542 4.542 4.330 0.212 RESID 13 (S): H 8.159 8.159 8.024 0.135 RESID 15 (A): HA 4.014 4.014 4.181 -0.167 RESID 15 (A): H 8.166 8.166 7.410 0.756 RESID 16 (I): HA 3.872 3.872 3.832 0.040 RESID 16 (I): H 7.965 7.965 8.464 -0.499 RESID 17 (L): HA 4.075 4.075 4.248 -0.173 RESID 17 (L): H 8.181 8.181 8.144 0.037 RESID 18 (G): H 8.215 8.215 7.831 0.384 RESID 19 (K): HA 4.078 4.078 4.191 -0.113 RESID 19 (K): H 7.975 7.975 7.939 0.036 RESID 20 (A): HA 3.978 3.978 4.143 -0.165 RESID 20 (A): H 8.210 8.210 7.699 0.511 RESID 21 (A): HA 3.901 3.901 4.169 -0.268 RESID 21 (A): H 8.187 8.187 7.713 0.474 RESID 22 (T): HA 4.529 4.529 4.180 0.349 RESID 22 (T): H 8.406 8.406 7.636 0.770 RESID 23 (D): HA 4.470 4.470 4.615 -0.145 RESID 23 (D): H 8.209 8.209 8.084 0.125 RESID 24 (V): HA 3.829 3.829 3.827 0.002 RESID 24 (V): H 7.900 7.900 7.961 -0.061 RESID 25 (V): HA 3.771 3.771 3.933 -0.162 RESID 25 (V): H 8.047 8.047 7.419 0.628 RESID 26 (A): HA 3.960 3.960 4.340 -0.380 RESID 26 (A): H 8.187 8.187 7.512 0.675 RESID 27 (A): HA 4.002 4.002 4.153 -0.151 RESID 27 (A): H 8.052 8.052 8.264 -0.212 RESID 28 (W): HA 4.353 4.353 4.403 -0.050 RESID 28 (W): H 7.869 7.869 7.866 0.003 RESID 29 (K): HA 3.998 3.998 4.186 -0.188 RESID 29 (K): H 7.684 7.684 7.712 -0.028 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.121 RESID 4 (R): ----- -0.018 ----- ----- ----- 0.250 RESID 5 (I): ----- 0.083 ----- ----- ----- 0.144 RESID 6 (D): ----- -0.033 ----- ----- ----- 0.173 RESID 7 (A): ----- 0.240 ----- ----- ----- 0.309 RESID 9 (D): ----- -0.234 ----- ----- ----- 0.110 RESID 10 (F): ----- 0.293 ----- ----- ----- -0.116 RESID 12 (S): ----- -0.121 ----- ----- ----- 0.570 RESID 13 (S): ----- 0.212 ----- ----- ----- 0.135 RESID 15 (A): ----- -0.167 ----- ----- ----- 0.756 RESID 16 (I): ----- 0.040 ----- ----- ----- -0.499 RESID 17 (L): ----- -0.173 ----- ----- ----- 0.037 RESID 18 (G): ----- ----- ----- ----- ----- 0.384 RESID 19 (K): ----- -0.113 ----- ----- ----- 0.036 RESID 20 (A): ----- -0.165 ----- ----- ----- 0.511 RESID 21 (A): ----- -0.268 ----- ----- ----- 0.474 RESID 22 (T): ----- 0.349 ----- ----- ----- 0.770 RESID 23 (D): ----- -0.145 ----- ----- ----- 0.125 RESID 24 (V): ----- 0.002 ----- ----- ----- -0.061 RESID 25 (V): ----- -0.162 ----- ----- ----- 0.628 RESID 26 (A): ----- -0.380 ----- ----- ----- 0.675 RESID 27 (A): ----- -0.151 ----- ----- ----- -0.212 RESID 28 (W): ----- -0.050 ----- ----- ----- 0.003 RESID 29 (K): ----- -0.188 ----- ----- ----- -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: 0.188 ppm Count: 25 Average Difference: 0.063 +/- 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: 0.377 ppm Count: 25 Average Difference: -0.200 +/- 0.327 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.088 4.088 4.348 -0.260 RESID 2 (K): H 8.573 8.573 8.406 0.167 RESID 3 (G): H 8.410 8.410 8.533 -0.123 RESID 4 (R): HA 4.121 4.121 4.173 -0.052 RESID 4 (R): H 8.040 8.040 7.813 0.227 RESID 5 (I): HA 4.083 4.083 4.003 0.080 RESID 5 (I): H 7.903 7.903 7.791 0.112 RESID 6 (D): HA 4.407 4.407 4.299 0.108 RESID 6 (D): H 8.402 8.402 8.214 0.188 RESID 7 (A): HA 4.319 4.319 4.407 -0.088 RESID 7 (A): H 8.013 8.013 7.815 0.198 RESID 9 (D): HA 4.347 4.347 4.556 -0.209 RESID 9 (D): H 8.203 8.203 8.066 0.137 RESID 10 (F): HA 4.636 4.636 4.353 0.283 RESID 10 (F): H 7.949 7.949 8.000 -0.051 RESID 12 (S): HA 4.226 4.226 4.379 -0.153 RESID 12 (S): H 8.255 8.255 7.695 0.560 RESID 13 (S): HA 4.542 4.542 4.342 0.200 RESID 13 (S): H 8.159 8.159 8.101 0.058 RESID 15 (A): HA 4.014 4.014 4.217 -0.203 RESID 15 (A): H 8.166 8.166 7.512 0.654 RESID 16 (I): HA 3.872 3.872 3.947 -0.075 RESID 16 (I): H 7.965 7.965 8.442 -0.477 RESID 17 (L): HA 4.075 4.075 4.302 -0.227 RESID 17 (L): H 8.181 8.181 8.360 -0.179 RESID 18 (G): H 8.215 8.215 7.921 0.294 RESID 19 (K): HA 4.078 4.078 4.189 -0.111 RESID 19 (K): H 7.975 7.975 7.883 0.092 RESID 20 (A): HA 3.978 3.978 4.196 -0.218 RESID 20 (A): H 8.210 8.210 7.864 0.346 RESID 21 (A): HA 3.901 3.901 4.128 -0.227 RESID 21 (A): H 8.187 8.187 7.677 0.510 RESID 22 (T): HA 4.529 4.529 4.216 0.313 RESID 22 (T): H 8.406 8.406 7.598 0.808 RESID 23 (D): HA 4.470 4.470 4.562 -0.092 RESID 23 (D): H 8.209 8.209 8.145 0.064 RESID 24 (V): HA 3.829 3.829 3.865 -0.036 RESID 24 (V): H 7.900 7.900 7.689 0.211 RESID 25 (V): HA 3.771 3.771 3.805 -0.034 RESID 25 (V): H 8.047 8.047 7.508 0.539 RESID 26 (A): HA 3.960 3.960 4.360 -0.400 RESID 26 (A): H 8.187 8.187 7.761 0.426 RESID 27 (A): HA 4.002 4.002 4.162 -0.160 RESID 27 (A): H 8.052 8.052 8.145 -0.093 RESID 28 (W): HA 4.353 4.353 4.390 -0.037 RESID 28 (W): H 7.869 7.869 7.853 0.016 RESID 29 (K): HA 3.998 3.998 3.835 0.163 RESID 29 (K): H 7.684 7.684 7.683 0.001 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.123 RESID 4 (R): ----- -0.052 ----- ----- ----- 0.227 RESID 5 (I): ----- 0.080 ----- ----- ----- 0.112 RESID 6 (D): ----- 0.108 ----- ----- ----- 0.188 RESID 7 (A): ----- -0.088 ----- ----- ----- 0.198 RESID 9 (D): ----- -0.209 ----- ----- ----- 0.137 RESID 10 (F): ----- 0.283 ----- ----- ----- -0.051 RESID 12 (S): ----- -0.153 ----- ----- ----- 0.560 RESID 13 (S): ----- 0.200 ----- ----- ----- 0.058 RESID 15 (A): ----- -0.203 ----- ----- ----- 0.654 RESID 16 (I): ----- -0.075 ----- ----- ----- -0.477 RESID 17 (L): ----- -0.227 ----- ----- ----- -0.179 RESID 18 (G): ----- ----- ----- ----- ----- 0.294 RESID 19 (K): ----- -0.111 ----- ----- ----- 0.092 RESID 20 (A): ----- -0.218 ----- ----- ----- 0.346 RESID 21 (A): ----- -0.227 ----- ----- ----- 0.510 RESID 22 (T): ----- 0.313 ----- ----- ----- 0.808 RESID 23 (D): ----- -0.092 ----- ----- ----- 0.064 RESID 24 (V): ----- -0.036 ----- ----- ----- 0.211 RESID 25 (V): ----- -0.034 ----- ----- ----- 0.539 RESID 26 (A): ----- -0.400 ----- ----- ----- 0.426 RESID 27 (A): ----- -0.160 ----- ----- ----- -0.093 RESID 28 (W): ----- -0.037 ----- ----- ----- 0.016 RESID 29 (K): ----- 0.163 ----- ----- ----- 0.001 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 25 Average Difference: 0.069 +/- 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: 0.339 ppm Count: 25 Average Difference: -0.187 +/- 0.288 ppm