For BMRB entry 18925: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.074 -0.332 RESID 3 (V): H 8.235 8.235 8.654 -0.419 RESID 4 (E): HA 4.206 4.206 4.206 0.000 RESID 4 (E): H 8.415 8.415 8.475 -0.060 RESID 6 (C): HA 5.125 5.125 4.015 1.110 RESID 7 (C): HA 4.900 4.900 4.132 0.768 RESID 8 (T): HA 4.217 4.217 4.267 -0.050 RESID 9 (S): HA 4.702 4.702 4.694 0.008 RESID 10 (I): HA 4.222 4.222 3.985 0.237 RESID 10 (I): H 7.901 7.901 8.133 -0.232 RESID 12 (S): HA 4.629 4.629 4.490 0.139 RESID 12 (S): H 8.616 8.616 8.867 -0.251 RESID 13 (L): HA 3.997 3.997 4.141 -0.144 RESID 13 (L): H 8.709 8.709 8.853 -0.144 RESID 14 (Y): HA 4.392 4.392 4.289 0.103 RESID 14 (Y): H 7.742 7.742 8.353 -0.611 RESID 15 (Q): HA 4.021 4.021 3.991 0.030 RESID 15 (Q): H 7.606 7.606 7.790 -0.184 RESID 16 (L): HA 4.215 4.215 4.189 0.026 RESID 16 (L): H 7.966 7.966 7.714 0.252 RESID 17 (E): HA 4.145 4.145 3.910 0.235 RESID 17 (E): H 8.225 8.225 8.445 -0.220 RESID 18 (N): HA 4.523 4.523 4.206 0.317 RESID 18 (N): H 7.503 7.503 7.377 0.126 RESID 19 (Y): HA 4.578 4.578 4.570 0.008 RESID 19 (Y): H 7.996 7.996 7.433 0.563 RESID 20 (C): H 7.606 7.606 7.911 -0.305 N HA C CA CB H RESID 4 (E): ----- 0.000 ----- ----- ----- -0.060 RESID 6 (C): ----- 1.110 ----- ----- ----- ----- RESID 7 (C): ----- 0.768 ----- ----- ----- ----- RESID 8 (T): ----- -0.050 ----- ----- ----- ----- RESID 9 (S): ----- 0.008 ----- ----- ----- ----- RESID 10 (I): ----- 0.237 ----- ----- ----- -0.232 RESID 12 (S): ----- 0.139 ----- ----- ----- -0.251 RESID 13 (L): ----- -0.144 ----- ----- ----- -0.144 RESID 14 (Y): ----- 0.103 ----- ----- ----- -0.611 RESID 15 (Q): ----- 0.030 ----- ----- ----- -0.184 RESID 16 (L): ----- 0.026 ----- ----- ----- 0.252 RESID 17 (E): ----- 0.235 ----- ----- ----- -0.220 RESID 18 (N): ----- 0.317 ----- ----- ----- 0.126 RESID 19 (Y): ----- 0.008 ----- ----- ----- 0.563 RESID 20 (C): ----- ----- ----- ----- ----- -0.305 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 15 Average Difference: -0.164 +/- 0.358 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: 0.324 ppm Count: 12 Average Difference: 0.124 +/- 0.313 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.804 -0.062 RESID 3 (V): H 8.235 8.235 7.943 0.292 RESID 4 (E): HA 4.206 4.206 4.165 0.041 RESID 4 (E): H 8.415 8.415 7.583 0.832 RESID 6 (C): HA 5.125 5.125 4.623 0.502 RESID 7 (C): HA 4.900 4.900 4.049 0.851 RESID 8 (T): HA 4.217 4.217 4.215 0.002 RESID 9 (S): HA 4.702 4.702 4.552 0.150 RESID 10 (I): HA 4.222 4.222 4.091 0.131 RESID 10 (I): H 7.901 7.901 8.240 -0.339 RESID 12 (S): HA 4.629 4.629 4.804 -0.175 RESID 12 (S): H 8.616 8.616 9.087 -0.471 RESID 13 (L): HA 3.997 3.997 4.118 -0.121 RESID 13 (L): H 8.709 8.709 8.717 -0.008 RESID 14 (Y): HA 4.392 4.392 4.042 0.350 RESID 14 (Y): H 7.742 7.742 8.386 -0.644 RESID 15 (Q): HA 4.021 4.021 3.845 0.176 RESID 15 (Q): H 7.606 7.606 7.787 -0.181 RESID 16 (L): HA 4.215 4.215 4.294 -0.079 RESID 16 (L): H 7.966 7.966 8.148 -0.182 RESID 17 (E): HA 4.145 4.145 3.945 0.200 RESID 17 (E): H 8.225 8.225 8.537 -0.312 RESID 18 (N): HA 4.523 4.523 4.515 0.008 RESID 18 (N): H 7.503 7.503 7.384 0.119 RESID 19 (Y): HA 4.578 4.578 4.568 0.010 RESID 19 (Y): H 7.996 7.996 7.692 0.304 RESID 20 (C): H 7.606 7.606 8.054 -0.448 N HA C CA CB H RESID 4 (E): ----- 0.041 ----- ----- ----- 0.832 RESID 6 (C): ----- 0.502 ----- ----- ----- ----- RESID 7 (C): ----- 0.851 ----- ----- ----- ----- RESID 8 (T): ----- 0.002 ----- ----- ----- ----- RESID 9 (S): ----- 0.150 ----- ----- ----- ----- RESID 10 (I): ----- 0.131 ----- ----- ----- -0.339 RESID 12 (S): ----- -0.175 ----- ----- ----- -0.471 RESID 13 (L): ----- -0.121 ----- ----- ----- -0.008 RESID 14 (Y): ----- 0.350 ----- ----- ----- -0.644 RESID 15 (Q): ----- 0.176 ----- ----- ----- -0.181 RESID 16 (L): ----- -0.079 ----- ----- ----- -0.182 RESID 17 (E): ----- 0.200 ----- ----- ----- -0.312 RESID 18 (N): ----- 0.008 ----- ----- ----- 0.119 RESID 19 (Y): ----- 0.010 ----- ----- ----- 0.304 RESID 20 (C): ----- ----- ----- ----- ----- -0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 15 Average Difference: -0.132 +/- 0.268 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: 0.408 ppm Count: 12 Average Difference: 0.087 +/- 0.417 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.419 -0.677 RESID 3 (V): H 8.235 8.235 8.186 0.049 RESID 4 (E): HA 4.206 4.206 4.750 -0.544 RESID 4 (E): H 8.415 8.415 8.022 0.393 RESID 6 (C): HA 5.125 5.125 4.595 0.530 RESID 7 (C): HA 4.900 4.900 4.571 0.329 RESID 8 (T): HA 4.217 4.217 3.977 0.240 RESID 9 (S): HA 4.702 4.702 4.704 -0.002 RESID 10 (I): HA 4.222 4.222 4.306 -0.084 RESID 10 (I): H 7.901 7.901 8.320 -0.419 RESID 12 (S): HA 4.629 4.629 4.673 -0.044 RESID 12 (S): H 8.616 8.616 8.821 -0.205 RESID 13 (L): HA 3.997 3.997 4.131 -0.134 RESID 13 (L): H 8.709 8.709 8.863 -0.154 RESID 14 (Y): HA 4.392 4.392 4.085 0.307 RESID 14 (Y): H 7.742 7.742 7.795 -0.053 RESID 15 (Q): HA 4.021 4.021 3.642 0.379 RESID 15 (Q): H 7.606 7.606 7.705 -0.099 RESID 16 (L): HA 4.215 4.215 3.892 0.323 RESID 16 (L): H 7.966 7.966 7.299 0.667 RESID 17 (E): HA 4.145 4.145 3.855 0.290 RESID 17 (E): H 8.225 8.225 8.339 -0.114 RESID 18 (N): HA 4.523 4.523 4.289 0.234 RESID 18 (N): H 7.503 7.503 7.586 -0.083 RESID 19 (Y): HA 4.578 4.578 4.368 0.210 RESID 19 (Y): H 7.996 7.996 7.384 0.612 RESID 20 (C): H 7.606 7.606 7.964 -0.358 N HA C CA CB H RESID 4 (E): ----- -0.544 ----- ----- ----- 0.393 RESID 6 (C): ----- 0.530 ----- ----- ----- ----- RESID 7 (C): ----- 0.329 ----- ----- ----- ----- RESID 8 (T): ----- 0.240 ----- ----- ----- ----- RESID 9 (S): ----- -0.002 ----- ----- ----- ----- RESID 10 (I): ----- -0.084 ----- ----- ----- -0.419 RESID 12 (S): ----- -0.044 ----- ----- ----- -0.205 RESID 13 (L): ----- -0.134 ----- ----- ----- -0.154 RESID 14 (Y): ----- 0.307 ----- ----- ----- -0.053 RESID 15 (Q): ----- 0.379 ----- ----- ----- -0.099 RESID 16 (L): ----- 0.323 ----- ----- ----- 0.667 RESID 17 (E): ----- 0.290 ----- ----- ----- -0.114 RESID 18 (N): ----- 0.234 ----- ----- ----- -0.083 RESID 19 (Y): ----- 0.210 ----- ----- ----- 0.612 RESID 20 (C): ----- ----- ----- ----- ----- -0.358 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 15 Average Difference: -0.091 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 12 Average Difference: -0.020 +/- 0.353 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.291 -0.549 RESID 3 (V): H 8.235 8.235 8.381 -0.146 RESID 4 (E): HA 4.206 4.206 4.608 -0.402 RESID 4 (E): H 8.415 8.415 8.004 0.411 RESID 6 (C): HA 5.125 5.125 4.561 0.564 RESID 7 (C): HA 4.900 4.900 4.382 0.518 RESID 8 (T): HA 4.217 4.217 4.551 -0.334 RESID 9 (S): HA 4.702 4.702 4.594 0.108 RESID 10 (I): HA 4.222 4.222 3.925 0.297 RESID 10 (I): H 7.901 7.901 8.019 -0.118 RESID 12 (S): HA 4.629 4.629 4.838 -0.209 RESID 12 (S): H 8.616 8.616 8.442 0.174 RESID 13 (L): HA 3.997 3.997 4.045 -0.048 RESID 13 (L): H 8.709 8.709 8.907 -0.198 RESID 14 (Y): HA 4.392 4.392 4.164 0.228 RESID 14 (Y): H 7.742 7.742 8.231 -0.489 RESID 15 (Q): HA 4.021 4.021 3.906 0.115 RESID 15 (Q): H 7.606 7.606 7.762 -0.156 RESID 16 (L): HA 4.215 4.215 4.263 -0.048 RESID 16 (L): H 7.966 7.966 8.055 -0.089 RESID 17 (E): HA 4.145 4.145 4.064 0.081 RESID 17 (E): H 8.225 8.225 8.628 -0.403 RESID 18 (N): HA 4.523 4.523 4.352 0.171 RESID 18 (N): H 7.503 7.503 7.534 -0.031 RESID 19 (Y): HA 4.578 4.578 4.430 0.148 RESID 19 (Y): H 7.996 7.996 7.514 0.482 RESID 20 (C): H 7.606 7.606 7.743 -0.137 N HA C CA CB H RESID 4 (E): ----- -0.402 ----- ----- ----- 0.411 RESID 6 (C): ----- 0.564 ----- ----- ----- ----- RESID 7 (C): ----- 0.518 ----- ----- ----- ----- RESID 8 (T): ----- -0.334 ----- ----- ----- ----- RESID 9 (S): ----- 0.108 ----- ----- ----- ----- RESID 10 (I): ----- 0.297 ----- ----- ----- -0.118 RESID 12 (S): ----- -0.209 ----- ----- ----- 0.174 RESID 13 (L): ----- -0.048 ----- ----- ----- -0.198 RESID 14 (Y): ----- 0.228 ----- ----- ----- -0.489 RESID 15 (Q): ----- 0.115 ----- ----- ----- -0.156 RESID 16 (L): ----- -0.048 ----- ----- ----- -0.089 RESID 17 (E): ----- 0.081 ----- ----- ----- -0.403 RESID 18 (N): ----- 0.171 ----- ----- ----- -0.031 RESID 19 (Y): ----- 0.148 ----- ----- ----- 0.482 RESID 20 (C): ----- ----- ----- ----- ----- -0.137 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 15 Average Difference: -0.043 +/- 0.317 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: 0.283 ppm Count: 12 Average Difference: 0.058 +/- 0.289 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.553 -0.811 RESID 3 (V): H 8.235 8.235 8.087 0.148 RESID 4 (E): HA 4.206 4.206 4.191 0.015 RESID 4 (E): H 8.415 8.415 8.831 -0.416 RESID 6 (C): HA 5.125 5.125 4.349 0.776 RESID 7 (C): HA 4.900 4.900 4.541 0.359 RESID 8 (T): HA 4.217 4.217 4.194 0.023 RESID 9 (S): HA 4.702 4.702 4.383 0.319 RESID 10 (I): HA 4.222 4.222 3.771 0.451 RESID 10 (I): H 7.901 7.901 8.432 -0.531 RESID 12 (S): HA 4.629 4.629 4.756 -0.127 RESID 12 (S): H 8.616 8.616 8.139 0.477 RESID 13 (L): HA 3.997 3.997 4.103 -0.106 RESID 13 (L): H 8.709 8.709 8.777 -0.068 RESID 14 (Y): HA 4.392 4.392 4.048 0.344 RESID 14 (Y): H 7.742 7.742 8.407 -0.665 RESID 15 (Q): HA 4.021 4.021 3.956 0.065 RESID 15 (Q): H 7.606 7.606 7.807 -0.201 RESID 16 (L): HA 4.215 4.215 4.367 -0.152 RESID 16 (L): H 7.966 7.966 7.599 0.367 RESID 17 (E): HA 4.145 4.145 4.092 0.053 RESID 17 (E): H 8.225 8.225 8.634 -0.409 RESID 18 (N): HA 4.523 4.523 4.289 0.234 RESID 18 (N): H 7.503 7.503 7.921 -0.418 RESID 19 (Y): HA 4.578 4.578 4.579 -0.001 RESID 19 (Y): H 7.996 7.996 7.946 0.050 RESID 20 (C): H 7.606 7.606 8.028 -0.422 N HA C CA CB H RESID 4 (E): ----- 0.015 ----- ----- ----- -0.416 RESID 6 (C): ----- 0.776 ----- ----- ----- ----- RESID 7 (C): ----- 0.359 ----- ----- ----- ----- RESID 8 (T): ----- 0.023 ----- ----- ----- ----- RESID 9 (S): ----- 0.319 ----- ----- ----- ----- RESID 10 (I): ----- 0.451 ----- ----- ----- -0.531 RESID 12 (S): ----- -0.127 ----- ----- ----- 0.477 RESID 13 (L): ----- -0.106 ----- ----- ----- -0.068 RESID 14 (Y): ----- 0.344 ----- ----- ----- -0.665 RESID 15 (Q): ----- 0.065 ----- ----- ----- -0.201 RESID 16 (L): ----- -0.152 ----- ----- ----- 0.367 RESID 17 (E): ----- 0.053 ----- ----- ----- -0.409 RESID 18 (N): ----- 0.234 ----- ----- ----- -0.418 RESID 19 (Y): ----- -0.001 ----- ----- ----- 0.050 RESID 20 (C): ----- ----- ----- ----- ----- -0.422 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 15 Average Difference: -0.096 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 12 Average Difference: 0.174 +/- 0.367 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.254 -0.512 RESID 3 (V): H 8.235 8.235 8.631 -0.396 RESID 4 (E): HA 4.206 4.206 4.620 -0.414 RESID 4 (E): H 8.415 8.415 8.053 0.362 RESID 6 (C): HA 5.125 5.125 4.171 0.954 RESID 7 (C): HA 4.900 4.900 4.266 0.634 RESID 8 (T): HA 4.217 4.217 4.321 -0.104 RESID 9 (S): HA 4.702 4.702 4.714 -0.012 RESID 10 (I): HA 4.222 4.222 4.176 0.046 RESID 10 (I): H 7.901 7.901 8.387 -0.486 RESID 12 (S): HA 4.629 4.629 4.509 0.120 RESID 12 (S): H 8.616 8.616 8.441 0.175 RESID 13 (L): HA 3.997 3.997 4.148 -0.151 RESID 13 (L): H 8.709 8.709 8.831 -0.122 RESID 14 (Y): HA 4.392 4.392 4.165 0.227 RESID 14 (Y): H 7.742 7.742 8.572 -0.830 RESID 15 (Q): HA 4.021 4.021 4.020 0.001 RESID 15 (Q): H 7.606 7.606 7.722 -0.116 RESID 16 (L): HA 4.215 4.215 4.216 -0.001 RESID 16 (L): H 7.966 7.966 8.099 -0.133 RESID 17 (E): HA 4.145 4.145 3.949 0.196 RESID 17 (E): H 8.225 8.225 8.452 -0.227 RESID 18 (N): HA 4.523 4.523 4.321 0.202 RESID 18 (N): H 7.503 7.503 7.578 -0.075 RESID 19 (Y): HA 4.578 4.578 4.259 0.319 RESID 19 (Y): H 7.996 7.996 7.804 0.192 RESID 20 (C): H 7.606 7.606 8.117 -0.511 N HA C CA CB H RESID 4 (E): ----- -0.414 ----- ----- ----- 0.362 RESID 6 (C): ----- 0.954 ----- ----- ----- ----- RESID 7 (C): ----- 0.634 ----- ----- ----- ----- RESID 8 (T): ----- -0.104 ----- ----- ----- ----- RESID 9 (S): ----- -0.012 ----- ----- ----- ----- RESID 10 (I): ----- 0.046 ----- ----- ----- -0.486 RESID 12 (S): ----- 0.120 ----- ----- ----- 0.175 RESID 13 (L): ----- -0.151 ----- ----- ----- -0.122 RESID 14 (Y): ----- 0.227 ----- ----- ----- -0.830 RESID 15 (Q): ----- 0.001 ----- ----- ----- -0.116 RESID 16 (L): ----- -0.001 ----- ----- ----- -0.133 RESID 17 (E): ----- 0.196 ----- ----- ----- -0.227 RESID 18 (N): ----- 0.202 ----- ----- ----- -0.075 RESID 19 (Y): ----- 0.319 ----- ----- ----- 0.192 RESID 20 (C): ----- ----- ----- ----- ----- -0.511 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 15 Average Difference: -0.100 +/- 0.366 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: 0.370 ppm Count: 12 Average Difference: 0.180 +/- 0.337 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.196 -0.454 RESID 3 (V): H 8.235 8.235 8.256 -0.021 RESID 4 (E): HA 4.206 4.206 4.649 -0.443 RESID 4 (E): H 8.415 8.415 7.947 0.468 RESID 6 (C): HA 5.125 5.125 4.855 0.270 RESID 7 (C): HA 4.900 4.900 4.221 0.679 RESID 8 (T): HA 4.217 4.217 4.305 -0.088 RESID 9 (S): HA 4.702 4.702 4.662 0.040 RESID 10 (I): HA 4.222 4.222 4.141 0.081 RESID 10 (I): H 7.901 7.901 8.465 -0.564 RESID 12 (S): HA 4.629 4.629 4.657 -0.028 RESID 12 (S): H 8.616 8.616 8.962 -0.346 RESID 13 (L): HA 3.997 3.997 4.131 -0.134 RESID 13 (L): H 8.709 8.709 8.694 0.015 RESID 14 (Y): HA 4.392 4.392 4.392 -0.000 RESID 14 (Y): H 7.742 7.742 8.311 -0.569 RESID 15 (Q): HA 4.021 4.021 4.006 0.015 RESID 15 (Q): H 7.606 7.606 7.800 -0.194 RESID 16 (L): HA 4.215 4.215 4.133 0.082 RESID 16 (L): H 7.966 7.966 7.543 0.423 RESID 17 (E): HA 4.145 4.145 3.918 0.227 RESID 17 (E): H 8.225 8.225 7.991 0.234 RESID 18 (N): HA 4.523 4.523 4.282 0.240 RESID 18 (N): H 7.503 7.503 7.406 0.097 RESID 19 (Y): HA 4.578 4.578 4.585 -0.007 RESID 19 (Y): H 7.996 7.996 7.616 0.380 RESID 20 (C): H 7.606 7.606 7.930 -0.324 N HA C CA CB H RESID 4 (E): ----- -0.443 ----- ----- ----- 0.468 RESID 6 (C): ----- 0.270 ----- ----- ----- ----- RESID 7 (C): ----- 0.679 ----- ----- ----- ----- RESID 8 (T): ----- -0.088 ----- ----- ----- ----- RESID 9 (S): ----- 0.040 ----- ----- ----- ----- RESID 10 (I): ----- 0.081 ----- ----- ----- -0.564 RESID 12 (S): ----- -0.028 ----- ----- ----- -0.346 RESID 13 (L): ----- -0.134 ----- ----- ----- 0.015 RESID 14 (Y): ----- -0.000 ----- ----- ----- -0.569 RESID 15 (Q): ----- 0.015 ----- ----- ----- -0.194 RESID 16 (L): ----- 0.082 ----- ----- ----- 0.423 RESID 17 (E): ----- 0.227 ----- ----- ----- 0.234 RESID 18 (N): ----- 0.240 ----- ----- ----- 0.097 RESID 19 (Y): ----- -0.007 ----- ----- ----- 0.380 RESID 20 (C): ----- ----- ----- ----- ----- -0.324 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 15 Average Difference: -0.032 +/- 0.277 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: 0.355 ppm Count: 12 Average Difference: 0.033 +/- 0.369 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.986 -0.244 RESID 3 (V): H 8.235 8.235 8.112 0.123 RESID 4 (E): HA 4.206 4.206 4.407 -0.201 RESID 4 (E): H 8.415 8.415 7.695 0.720 RESID 6 (C): HA 5.125 5.125 4.259 0.866 RESID 7 (C): HA 4.900 4.900 4.543 0.357 RESID 8 (T): HA 4.217 4.217 4.369 -0.152 RESID 9 (S): HA 4.702 4.702 4.559 0.143 RESID 10 (I): HA 4.222 4.222 4.273 -0.051 RESID 10 (I): H 7.901 7.901 8.202 -0.301 RESID 12 (S): HA 4.629 4.629 4.545 0.084 RESID 12 (S): H 8.616 8.616 8.679 -0.063 RESID 13 (L): HA 3.997 3.997 4.053 -0.056 RESID 13 (L): H 8.709 8.709 8.871 -0.162 RESID 14 (Y): HA 4.392 4.392 4.026 0.366 RESID 14 (Y): H 7.742 7.742 8.485 -0.743 RESID 15 (Q): HA 4.021 4.021 3.544 0.477 RESID 15 (Q): H 7.606 7.606 7.892 -0.286 RESID 16 (L): HA 4.215 4.215 3.775 0.440 RESID 16 (L): H 7.966 7.966 7.314 0.652 RESID 17 (E): HA 4.145 4.145 3.852 0.293 RESID 17 (E): H 8.225 8.225 8.483 -0.258 RESID 18 (N): HA 4.523 4.523 4.335 0.188 RESID 18 (N): H 7.503 7.503 7.641 -0.138 RESID 19 (Y): HA 4.578 4.578 4.450 0.128 RESID 19 (Y): H 7.996 7.996 7.615 0.381 RESID 20 (C): H 7.606 7.606 8.175 -0.569 N HA C CA CB H RESID 4 (E): ----- -0.201 ----- ----- ----- 0.720 RESID 6 (C): ----- 0.866 ----- ----- ----- ----- RESID 7 (C): ----- 0.357 ----- ----- ----- ----- RESID 8 (T): ----- -0.152 ----- ----- ----- ----- RESID 9 (S): ----- 0.143 ----- ----- ----- ----- RESID 10 (I): ----- -0.051 ----- ----- ----- -0.301 RESID 12 (S): ----- 0.084 ----- ----- ----- -0.063 RESID 13 (L): ----- -0.056 ----- ----- ----- -0.162 RESID 14 (Y): ----- 0.366 ----- ----- ----- -0.743 RESID 15 (Q): ----- 0.477 ----- ----- ----- -0.286 RESID 16 (L): ----- 0.440 ----- ----- ----- 0.652 RESID 17 (E): ----- 0.293 ----- ----- ----- -0.258 RESID 18 (N): ----- 0.188 ----- ----- ----- -0.138 RESID 19 (Y): ----- 0.128 ----- ----- ----- 0.381 RESID 20 (C): ----- ----- ----- ----- ----- -0.569 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 15 Average Difference: -0.176 +/- 0.300 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: 0.435 ppm Count: 12 Average Difference: 0.054 +/- 0.451 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.054 -0.312 RESID 3 (V): H 8.235 8.235 8.292 -0.057 RESID 4 (E): HA 4.206 4.206 4.686 -0.480 RESID 4 (E): H 8.415 8.415 8.132 0.283 RESID 6 (C): HA 5.125 5.125 4.559 0.566 RESID 7 (C): HA 4.900 4.900 4.431 0.469 RESID 8 (T): HA 4.217 4.217 4.435 -0.218 RESID 9 (S): HA 4.702 4.702 4.731 -0.029 RESID 10 (I): HA 4.222 4.222 3.961 0.261 RESID 10 (I): H 7.901 7.901 8.406 -0.505 RESID 12 (S): HA 4.629 4.629 4.138 0.491 RESID 12 (S): H 8.616 8.616 7.920 0.696 RESID 13 (L): HA 3.997 3.997 4.033 -0.036 RESID 13 (L): H 8.709 8.709 8.701 0.008 RESID 14 (Y): HA 4.392 4.392 4.340 0.052 RESID 14 (Y): H 7.742 7.742 8.533 -0.791 RESID 15 (Q): HA 4.021 4.021 4.278 -0.257 RESID 15 (Q): H 7.606 7.606 7.690 -0.084 RESID 16 (L): HA 4.215 4.215 4.238 -0.023 RESID 16 (L): H 7.966 7.966 7.947 0.019 RESID 17 (E): HA 4.145 4.145 4.066 0.079 RESID 17 (E): H 8.225 8.225 8.259 -0.034 RESID 18 (N): HA 4.523 4.523 4.483 0.040 RESID 18 (N): H 7.503 7.503 7.806 -0.303 RESID 19 (Y): HA 4.578 4.578 4.419 0.159 RESID 19 (Y): H 7.996 7.996 8.058 -0.062 RESID 20 (C): H 7.606 7.606 7.937 -0.331 N HA C CA CB H RESID 4 (E): ----- -0.480 ----- ----- ----- 0.283 RESID 6 (C): ----- 0.566 ----- ----- ----- ----- RESID 7 (C): ----- 0.469 ----- ----- ----- ----- RESID 8 (T): ----- -0.218 ----- ----- ----- ----- RESID 9 (S): ----- -0.029 ----- ----- ----- ----- RESID 10 (I): ----- 0.261 ----- ----- ----- -0.505 RESID 12 (S): ----- 0.491 ----- ----- ----- 0.696 RESID 13 (L): ----- -0.036 ----- ----- ----- 0.008 RESID 14 (Y): ----- 0.052 ----- ----- ----- -0.791 RESID 15 (Q): ----- -0.257 ----- ----- ----- -0.084 RESID 16 (L): ----- -0.023 ----- ----- ----- 0.019 RESID 17 (E): ----- 0.079 ----- ----- ----- -0.034 RESID 18 (N): ----- 0.040 ----- ----- ----- -0.303 RESID 19 (Y): ----- 0.159 ----- ----- ----- -0.062 RESID 20 (C): ----- ----- ----- ----- ----- -0.331 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 15 Average Difference: -0.051 +/- 0.304 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: 12 Average Difference: 0.097 +/- 0.375 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.959 -0.217 RESID 3 (V): H 8.235 8.235 8.312 -0.077 RESID 4 (E): HA 4.206 4.206 4.640 -0.434 RESID 4 (E): H 8.415 8.415 7.999 0.416 RESID 6 (C): HA 5.125 5.125 4.786 0.339 RESID 7 (C): HA 4.900 4.900 4.559 0.341 RESID 8 (T): HA 4.217 4.217 4.367 -0.150 RESID 9 (S): HA 4.702 4.702 4.536 0.166 RESID 10 (I): HA 4.222 4.222 4.276 -0.054 RESID 10 (I): H 7.901 7.901 8.167 -0.266 RESID 12 (S): HA 4.629 4.629 4.532 0.097 RESID 12 (S): H 8.616 8.616 8.676 -0.060 RESID 13 (L): HA 3.997 3.997 4.129 -0.132 RESID 13 (L): H 8.709 8.709 8.812 -0.103 RESID 14 (Y): HA 4.392 4.392 4.333 0.059 RESID 14 (Y): H 7.742 7.742 8.343 -0.601 RESID 15 (Q): HA 4.021 4.021 4.021 -0.000 RESID 15 (Q): H 7.606 7.606 7.827 -0.221 RESID 16 (L): HA 4.215 4.215 4.223 -0.008 RESID 16 (L): H 7.966 7.966 8.354 -0.388 RESID 17 (E): HA 4.145 4.145 4.019 0.126 RESID 17 (E): H 8.225 8.225 8.426 -0.201 RESID 18 (N): HA 4.523 4.523 4.362 0.161 RESID 18 (N): H 7.503 7.503 7.625 -0.122 RESID 19 (Y): HA 4.578 4.578 4.524 0.054 RESID 19 (Y): H 7.996 7.996 7.877 0.119 RESID 20 (C): H 7.606 7.606 7.880 -0.274 N HA C CA CB H RESID 4 (E): ----- -0.434 ----- ----- ----- 0.416 RESID 6 (C): ----- 0.339 ----- ----- ----- ----- RESID 7 (C): ----- 0.341 ----- ----- ----- ----- RESID 8 (T): ----- -0.150 ----- ----- ----- ----- RESID 9 (S): ----- 0.166 ----- ----- ----- ----- RESID 10 (I): ----- -0.054 ----- ----- ----- -0.266 RESID 12 (S): ----- 0.097 ----- ----- ----- -0.060 RESID 13 (L): ----- -0.132 ----- ----- ----- -0.103 RESID 14 (Y): ----- 0.059 ----- ----- ----- -0.601 RESID 15 (Q): ----- -0.000 ----- ----- ----- -0.221 RESID 16 (L): ----- -0.008 ----- ----- ----- -0.388 RESID 17 (E): ----- 0.126 ----- ----- ----- -0.201 RESID 18 (N): ----- 0.161 ----- ----- ----- -0.122 RESID 19 (Y): ----- 0.054 ----- ----- ----- 0.119 RESID 20 (C): ----- ----- ----- ----- ----- -0.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 15 Average Difference: -0.023 +/- 0.205 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: 0.284 ppm Count: 12 Average Difference: 0.148 +/- 0.253 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.777 -0.035 RESID 3 (V): H 8.235 8.235 8.478 -0.243 RESID 4 (E): HA 4.206 4.206 4.165 0.041 RESID 4 (E): H 8.415 8.415 7.647 0.768 RESID 6 (C): HA 5.125 5.125 4.718 0.407 RESID 7 (C): HA 4.900 4.900 4.465 0.435 RESID 8 (T): HA 4.217 4.217 4.278 -0.061 RESID 9 (S): HA 4.702 4.702 4.719 -0.017 RESID 10 (I): HA 4.222 4.222 4.121 0.101 RESID 10 (I): H 7.901 7.901 8.220 -0.319 RESID 12 (S): HA 4.629 4.629 4.447 0.182 RESID 12 (S): H 8.616 8.616 9.360 -0.744 RESID 13 (L): HA 3.997 3.997 3.911 0.086 RESID 13 (L): H 8.709 8.709 7.813 0.896 RESID 14 (Y): HA 4.392 4.392 3.943 0.449 RESID 14 (Y): H 7.742 7.742 8.212 -0.470 RESID 15 (Q): HA 4.021 4.021 3.590 0.431 RESID 15 (Q): H 7.606 7.606 8.267 -0.661 RESID 16 (L): HA 4.215 4.215 3.907 0.308 RESID 16 (L): H 7.966 7.966 7.457 0.509 RESID 17 (E): HA 4.145 4.145 3.903 0.242 RESID 17 (E): H 8.225 8.225 7.935 0.290 RESID 18 (N): HA 4.523 4.523 4.472 0.051 RESID 18 (N): H 7.503 7.503 7.728 -0.225 RESID 19 (Y): HA 4.578 4.578 4.421 0.157 RESID 19 (Y): H 7.996 7.996 7.508 0.488 RESID 20 (C): H 7.606 7.606 8.155 -0.549 N HA C CA CB H RESID 4 (E): ----- 0.041 ----- ----- ----- 0.768 RESID 6 (C): ----- 0.407 ----- ----- ----- ----- RESID 7 (C): ----- 0.435 ----- ----- ----- ----- RESID 8 (T): ----- -0.061 ----- ----- ----- ----- RESID 9 (S): ----- -0.017 ----- ----- ----- ----- RESID 10 (I): ----- 0.101 ----- ----- ----- -0.319 RESID 12 (S): ----- 0.182 ----- ----- ----- -0.744 RESID 13 (L): ----- 0.086 ----- ----- ----- 0.896 RESID 14 (Y): ----- 0.449 ----- ----- ----- -0.470 RESID 15 (Q): ----- 0.431 ----- ----- ----- -0.661 RESID 16 (L): ----- 0.308 ----- ----- ----- 0.509 RESID 17 (E): ----- 0.242 ----- ----- ----- 0.290 RESID 18 (N): ----- 0.051 ----- ----- ----- -0.225 RESID 19 (Y): ----- 0.157 ----- ----- ----- 0.488 RESID 20 (C): ----- ----- ----- ----- ----- -0.549 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 15 Average Difference: -0.185 +/- 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: 0.555 ppm Count: 12 Average Difference: 0.022 +/- 0.579 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.062 -0.320 RESID 3 (V): H 8.235 8.235 8.113 0.122 RESID 4 (E): HA 4.206 4.206 4.196 0.010 RESID 4 (E): H 8.415 8.415 8.460 -0.045 RESID 6 (C): HA 5.125 5.125 4.301 0.824 RESID 7 (C): HA 4.900 4.900 4.672 0.228 RESID 8 (T): HA 4.217 4.217 3.998 0.219 RESID 9 (S): HA 4.702 4.702 4.716 -0.014 RESID 10 (I): HA 4.222 4.222 4.196 0.026 RESID 10 (I): H 7.901 7.901 8.251 -0.350 RESID 12 (S): HA 4.629 4.629 4.619 0.010 RESID 12 (S): H 8.616 8.616 8.102 0.514 RESID 13 (L): HA 3.997 3.997 4.133 -0.136 RESID 13 (L): H 8.709 8.709 8.770 -0.061 RESID 14 (Y): HA 4.392 4.392 4.390 0.002 RESID 14 (Y): H 7.742 7.742 8.318 -0.576 RESID 15 (Q): HA 4.021 4.021 3.912 0.110 RESID 15 (Q): H 7.606 7.606 7.672 -0.066 RESID 16 (L): HA 4.215 4.215 4.176 0.039 RESID 16 (L): H 7.966 7.966 8.232 -0.266 RESID 17 (E): HA 4.145 4.145 4.104 0.041 RESID 17 (E): H 8.225 8.225 8.378 -0.153 RESID 18 (N): HA 4.523 4.523 4.479 0.044 RESID 18 (N): H 7.503 7.503 7.686 -0.183 RESID 19 (Y): HA 4.578 4.578 4.506 0.072 RESID 19 (Y): H 7.996 7.996 7.850 0.146 RESID 20 (C): H 7.606 7.606 8.051 -0.445 N HA C CA CB H RESID 4 (E): ----- 0.010 ----- ----- ----- -0.045 RESID 6 (C): ----- 0.824 ----- ----- ----- ----- RESID 7 (C): ----- 0.228 ----- ----- ----- ----- RESID 8 (T): ----- 0.219 ----- ----- ----- ----- RESID 9 (S): ----- -0.014 ----- ----- ----- ----- RESID 10 (I): ----- 0.026 ----- ----- ----- -0.350 RESID 12 (S): ----- 0.010 ----- ----- ----- 0.514 RESID 13 (L): ----- -0.136 ----- ----- ----- -0.061 RESID 14 (Y): ----- 0.002 ----- ----- ----- -0.576 RESID 15 (Q): ----- 0.110 ----- ----- ----- -0.066 RESID 16 (L): ----- 0.039 ----- ----- ----- -0.266 RESID 17 (E): ----- 0.041 ----- ----- ----- -0.153 RESID 18 (N): ----- 0.044 ----- ----- ----- -0.183 RESID 19 (Y): ----- 0.072 ----- ----- ----- 0.146 RESID 20 (C): ----- ----- ----- ----- ----- -0.445 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 15 Average Difference: -0.077 +/- 0.244 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: 0.301 ppm Count: 12 Average Difference: 0.114 +/- 0.292 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.103 -0.361 RESID 3 (V): H 8.235 8.235 8.176 0.059 RESID 4 (E): HA 4.206 4.206 4.547 -0.341 RESID 4 (E): H 8.415 8.415 7.745 0.670 RESID 6 (C): HA 5.125 5.125 4.689 0.436 RESID 7 (C): HA 4.900 4.900 4.665 0.235 RESID 8 (T): HA 4.217 4.217 3.912 0.305 RESID 9 (S): HA 4.702 4.702 4.593 0.109 RESID 10 (I): HA 4.222 4.222 4.250 -0.028 RESID 10 (I): H 7.901 7.901 8.129 -0.228 RESID 12 (S): HA 4.629 4.629 4.646 -0.017 RESID 12 (S): H 8.616 8.616 8.661 -0.045 RESID 13 (L): HA 3.997 3.997 4.109 -0.112 RESID 13 (L): H 8.709 8.709 8.841 -0.132 RESID 14 (Y): HA 4.392 4.392 4.116 0.276 RESID 14 (Y): H 7.742 7.742 8.539 -0.797 RESID 15 (Q): HA 4.021 4.021 3.705 0.316 RESID 15 (Q): H 7.606 7.606 7.982 -0.376 RESID 16 (L): HA 4.215 4.215 4.029 0.186 RESID 16 (L): H 7.966 7.966 7.396 0.570 RESID 17 (E): HA 4.145 4.145 3.867 0.278 RESID 17 (E): H 8.225 8.225 8.566 -0.341 RESID 18 (N): HA 4.523 4.523 4.310 0.213 RESID 18 (N): H 7.503 7.503 7.611 -0.108 RESID 19 (Y): HA 4.578 4.578 4.375 0.203 RESID 19 (Y): H 7.996 7.996 7.041 0.955 RESID 20 (C): H 7.606 7.606 8.018 -0.412 N HA C CA CB H RESID 4 (E): ----- -0.341 ----- ----- ----- 0.670 RESID 6 (C): ----- 0.436 ----- ----- ----- ----- RESID 7 (C): ----- 0.235 ----- ----- ----- ----- RESID 8 (T): ----- 0.305 ----- ----- ----- ----- RESID 9 (S): ----- 0.109 ----- ----- ----- ----- RESID 10 (I): ----- -0.028 ----- ----- ----- -0.228 RESID 12 (S): ----- -0.017 ----- ----- ----- -0.045 RESID 13 (L): ----- -0.112 ----- ----- ----- -0.132 RESID 14 (Y): ----- 0.276 ----- ----- ----- -0.797 RESID 15 (Q): ----- 0.316 ----- ----- ----- -0.376 RESID 16 (L): ----- 0.186 ----- ----- ----- 0.570 RESID 17 (E): ----- 0.278 ----- ----- ----- -0.341 RESID 18 (N): ----- 0.213 ----- ----- ----- -0.108 RESID 19 (Y): ----- 0.203 ----- ----- ----- 0.955 RESID 20 (C): ----- ----- ----- ----- ----- -0.412 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 15 Average Difference: -0.113 +/- 0.238 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: 12 Average Difference: 0.015 +/- 0.507 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.382 -0.640 RESID 3 (V): H 8.235 8.235 8.351 -0.116 RESID 4 (E): HA 4.206 4.206 4.677 -0.471 RESID 4 (E): H 8.415 8.415 7.924 0.491 RESID 6 (C): HA 5.125 5.125 4.495 0.630 RESID 7 (C): HA 4.900 4.900 4.554 0.346 RESID 8 (T): HA 4.217 4.217 4.271 -0.054 RESID 9 (S): HA 4.702 4.702 4.697 0.005 RESID 10 (I): HA 4.222 4.222 4.203 0.019 RESID 10 (I): H 7.901 7.901 8.137 -0.236 RESID 12 (S): HA 4.629 4.629 4.660 -0.031 RESID 12 (S): H 8.616 8.616 8.493 0.123 RESID 13 (L): HA 3.997 3.997 4.122 -0.125 RESID 13 (L): H 8.709 8.709 8.901 -0.192 RESID 14 (Y): HA 4.392 4.392 4.233 0.159 RESID 14 (Y): H 7.742 7.742 8.434 -0.692 RESID 15 (Q): HA 4.021 4.021 3.932 0.089 RESID 15 (Q): H 7.606 7.606 7.884 -0.278 RESID 16 (L): HA 4.215 4.215 3.891 0.324 RESID 16 (L): H 7.966 7.966 7.266 0.700 RESID 17 (E): HA 4.145 4.145 3.845 0.300 RESID 17 (E): H 8.225 8.225 8.265 -0.040 RESID 18 (N): HA 4.523 4.523 4.309 0.214 RESID 18 (N): H 7.503 7.503 7.551 -0.048 RESID 19 (Y): HA 4.578 4.578 4.415 0.163 RESID 19 (Y): H 7.996 7.996 7.235 0.761 RESID 20 (C): H 7.606 7.606 7.892 -0.286 N HA C CA CB H RESID 4 (E): ----- -0.471 ----- ----- ----- 0.491 RESID 6 (C): ----- 0.630 ----- ----- ----- ----- RESID 7 (C): ----- 0.346 ----- ----- ----- ----- RESID 8 (T): ----- -0.054 ----- ----- ----- ----- RESID 9 (S): ----- 0.005 ----- ----- ----- ----- RESID 10 (I): ----- 0.019 ----- ----- ----- -0.236 RESID 12 (S): ----- -0.031 ----- ----- ----- 0.123 RESID 13 (L): ----- -0.125 ----- ----- ----- -0.192 RESID 14 (Y): ----- 0.159 ----- ----- ----- -0.692 RESID 15 (Q): ----- 0.089 ----- ----- ----- -0.278 RESID 16 (L): ----- 0.324 ----- ----- ----- 0.700 RESID 17 (E): ----- 0.300 ----- ----- ----- -0.040 RESID 18 (N): ----- 0.214 ----- ----- ----- -0.048 RESID 19 (Y): ----- 0.163 ----- ----- ----- 0.761 RESID 20 (C): ----- ----- ----- ----- ----- -0.286 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 15 Average Difference: -0.062 +/- 0.317 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: 0.416 ppm Count: 12 Average Difference: -0.016 +/- 0.434 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.631 0.111 RESID 3 (V): H 8.235 8.235 7.991 0.244 RESID 4 (E): HA 4.206 4.206 4.277 -0.071 RESID 4 (E): H 8.415 8.415 7.789 0.626 RESID 6 (C): HA 5.125 5.125 4.543 0.582 RESID 7 (C): HA 4.900 4.900 4.477 0.423 RESID 8 (T): HA 4.217 4.217 4.297 -0.080 RESID 9 (S): HA 4.702 4.702 4.588 0.114 RESID 10 (I): HA 4.222 4.222 4.125 0.097 RESID 10 (I): H 7.901 7.901 8.252 -0.351 RESID 12 (S): HA 4.629 4.629 4.459 0.170 RESID 12 (S): H 8.616 8.616 9.164 -0.548 RESID 13 (L): HA 3.997 3.997 3.866 0.131 RESID 13 (L): H 8.709 8.709 8.070 0.639 RESID 14 (Y): HA 4.392 4.392 4.304 0.088 RESID 14 (Y): H 7.742 7.742 8.195 -0.453 RESID 15 (Q): HA 4.021 4.021 3.774 0.247 RESID 15 (Q): H 7.606 7.606 8.654 -1.048 RESID 16 (L): HA 4.215 4.215 4.232 -0.017 RESID 16 (L): H 7.966 7.966 7.752 0.214 RESID 17 (E): HA 4.145 4.145 3.962 0.183 RESID 17 (E): H 8.225 8.225 7.956 0.269 RESID 18 (N): HA 4.523 4.523 4.304 0.219 RESID 18 (N): H 7.503 7.503 7.512 -0.009 RESID 19 (Y): HA 4.578 4.578 4.778 -0.200 RESID 19 (Y): H 7.996 7.996 7.689 0.307 RESID 20 (C): H 7.606 7.606 7.954 -0.348 N HA C CA CB H RESID 4 (E): ----- -0.071 ----- ----- ----- 0.626 RESID 6 (C): ----- 0.582 ----- ----- ----- ----- RESID 7 (C): ----- 0.423 ----- ----- ----- ----- RESID 8 (T): ----- -0.080 ----- ----- ----- ----- RESID 9 (S): ----- 0.114 ----- ----- ----- ----- RESID 10 (I): ----- 0.097 ----- ----- ----- -0.351 RESID 12 (S): ----- 0.170 ----- ----- ----- -0.548 RESID 13 (L): ----- 0.131 ----- ----- ----- 0.639 RESID 14 (Y): ----- 0.088 ----- ----- ----- -0.453 RESID 15 (Q): ----- 0.247 ----- ----- ----- -1.048 RESID 16 (L): ----- -0.017 ----- ----- ----- 0.214 RESID 17 (E): ----- 0.183 ----- ----- ----- 0.269 RESID 18 (N): ----- 0.219 ----- ----- ----- -0.009 RESID 19 (Y): ----- -0.200 ----- ----- ----- 0.307 RESID 20 (C): ----- ----- ----- ----- ----- -0.348 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: 15 Average Difference: -0.133 +/- 0.196 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: 0.493 ppm Count: 12 Average Difference: 0.038 +/- 0.514 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.148 -0.406 RESID 3 (V): H 8.235 8.235 7.671 0.564 RESID 4 (E): HA 4.206 4.206 4.647 -0.441 RESID 4 (E): H 8.415 8.415 8.428 -0.013 RESID 6 (C): HA 5.125 5.125 5.098 0.027 RESID 7 (C): HA 4.900 4.900 4.652 0.248 RESID 8 (T): HA 4.217 4.217 4.090 0.127 RESID 9 (S): HA 4.702 4.702 4.766 -0.064 RESID 10 (I): HA 4.222 4.222 4.066 0.156 RESID 10 (I): H 7.901 7.901 8.558 -0.657 RESID 12 (S): HA 4.629 4.629 4.626 0.003 RESID 12 (S): H 8.616 8.616 8.430 0.186 RESID 13 (L): HA 3.997 3.997 4.065 -0.068 RESID 13 (L): H 8.709 8.709 8.753 -0.044 RESID 14 (Y): HA 4.392 4.392 4.178 0.214 RESID 14 (Y): H 7.742 7.742 8.227 -0.485 RESID 15 (Q): HA 4.021 4.021 3.965 0.056 RESID 15 (Q): H 7.606 7.606 7.683 -0.077 RESID 16 (L): HA 4.215 4.215 4.139 0.076 RESID 16 (L): H 7.966 7.966 8.015 -0.049 RESID 17 (E): HA 4.145 4.145 4.063 0.082 RESID 17 (E): H 8.225 8.225 7.910 0.315 RESID 18 (N): HA 4.523 4.523 4.442 0.081 RESID 18 (N): H 7.503 7.503 7.856 -0.353 RESID 19 (Y): HA 4.578 4.578 4.522 0.056 RESID 19 (Y): H 7.996 7.996 7.989 0.007 RESID 20 (C): H 7.606 7.606 7.876 -0.270 N HA C CA CB H RESID 4 (E): ----- -0.441 ----- ----- ----- -0.013 RESID 6 (C): ----- 0.027 ----- ----- ----- ----- RESID 7 (C): ----- 0.248 ----- ----- ----- ----- RESID 8 (T): ----- 0.127 ----- ----- ----- ----- RESID 9 (S): ----- -0.064 ----- ----- ----- ----- RESID 10 (I): ----- 0.156 ----- ----- ----- -0.657 RESID 12 (S): ----- 0.003 ----- ----- ----- 0.186 RESID 13 (L): ----- -0.068 ----- ----- ----- -0.044 RESID 14 (Y): ----- 0.214 ----- ----- ----- -0.485 RESID 15 (Q): ----- 0.056 ----- ----- ----- -0.077 RESID 16 (L): ----- 0.076 ----- ----- ----- -0.049 RESID 17 (E): ----- 0.082 ----- ----- ----- 0.315 RESID 18 (N): ----- 0.081 ----- ----- ----- -0.353 RESID 19 (Y): ----- 0.056 ----- ----- ----- 0.007 RESID 20 (C): ----- ----- ----- ----- ----- -0.270 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 15 Average Difference: -0.010 +/- 0.196 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: 0.333 ppm Count: 12 Average Difference: 0.073 +/- 0.339 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.574 -0.832 RESID 3 (V): H 8.235 8.235 8.483 -0.248 RESID 4 (E): HA 4.206 4.206 4.338 -0.132 RESID 4 (E): H 8.415 8.415 8.968 -0.553 RESID 6 (C): HA 5.125 5.125 4.276 0.849 RESID 7 (C): HA 4.900 4.900 4.656 0.244 RESID 8 (T): HA 4.217 4.217 4.277 -0.060 RESID 9 (S): HA 4.702 4.702 4.630 0.072 RESID 10 (I): HA 4.222 4.222 4.157 0.065 RESID 10 (I): H 7.901 7.901 8.300 -0.399 RESID 12 (S): HA 4.629 4.629 4.657 -0.028 RESID 12 (S): H 8.616 8.616 8.936 -0.320 RESID 13 (L): HA 3.997 3.997 4.110 -0.113 RESID 13 (L): H 8.709 8.709 8.791 -0.082 RESID 14 (Y): HA 4.392 4.392 4.372 0.020 RESID 14 (Y): H 7.742 7.742 7.829 -0.087 RESID 15 (Q): HA 4.021 4.021 3.987 0.034 RESID 15 (Q): H 7.606 7.606 7.706 -0.100 RESID 16 (L): HA 4.215 4.215 4.055 0.160 RESID 16 (L): H 7.966 7.966 7.835 0.131 RESID 17 (E): HA 4.145 4.145 4.097 0.048 RESID 17 (E): H 8.225 8.225 8.268 -0.043 RESID 18 (N): HA 4.523 4.523 4.539 -0.016 RESID 18 (N): H 7.503 7.503 7.566 -0.063 RESID 19 (Y): HA 4.578 4.578 4.330 0.248 RESID 19 (Y): H 7.996 7.996 7.785 0.211 RESID 20 (C): H 7.606 7.606 7.954 -0.348 N HA C CA CB H RESID 4 (E): ----- -0.132 ----- ----- ----- -0.553 RESID 6 (C): ----- 0.849 ----- ----- ----- ----- RESID 7 (C): ----- 0.244 ----- ----- ----- ----- RESID 8 (T): ----- -0.060 ----- ----- ----- ----- RESID 9 (S): ----- 0.072 ----- ----- ----- ----- RESID 10 (I): ----- 0.065 ----- ----- ----- -0.399 RESID 12 (S): ----- -0.028 ----- ----- ----- -0.320 RESID 13 (L): ----- -0.113 ----- ----- ----- -0.082 RESID 14 (Y): ----- 0.020 ----- ----- ----- -0.087 RESID 15 (Q): ----- 0.034 ----- ----- ----- -0.100 RESID 16 (L): ----- 0.160 ----- ----- ----- 0.131 RESID 17 (E): ----- 0.048 ----- ----- ----- -0.043 RESID 18 (N): ----- -0.016 ----- ----- ----- -0.063 RESID 19 (Y): ----- 0.248 ----- ----- ----- 0.211 RESID 20 (C): ----- ----- ----- ----- ----- -0.348 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 15 Average Difference: -0.037 +/- 0.337 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: 0.265 ppm Count: 12 Average Difference: 0.158 +/- 0.222 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.117 -0.375 RESID 3 (V): H 8.235 8.235 8.531 -0.296 RESID 4 (E): HA 4.206 4.206 4.585 -0.379 RESID 4 (E): H 8.415 8.415 7.886 0.529 RESID 6 (C): HA 5.125 5.125 4.580 0.545 RESID 7 (C): HA 4.900 4.900 4.737 0.163 RESID 8 (T): HA 4.217 4.217 4.219 -0.002 RESID 9 (S): HA 4.702 4.702 4.716 -0.014 RESID 10 (I): HA 4.222 4.222 4.221 0.001 RESID 10 (I): H 7.901 7.901 8.162 -0.261 RESID 12 (S): HA 4.629 4.629 4.627 0.002 RESID 12 (S): H 8.616 8.616 9.305 -0.689 RESID 13 (L): HA 3.997 3.997 4.172 -0.175 RESID 13 (L): H 8.709 8.709 8.852 -0.143 RESID 14 (Y): HA 4.392 4.392 4.183 0.209 RESID 14 (Y): H 7.742 7.742 7.923 -0.181 RESID 15 (Q): HA 4.021 4.021 3.926 0.095 RESID 15 (Q): H 7.606 7.606 7.699 -0.093 RESID 16 (L): HA 4.215 4.215 4.226 -0.011 RESID 16 (L): H 7.966 7.966 7.953 0.013 RESID 17 (E): HA 4.145 4.145 3.976 0.169 RESID 17 (E): H 8.225 8.225 8.403 -0.178 RESID 18 (N): HA 4.523 4.523 4.352 0.171 RESID 18 (N): H 7.503 7.503 7.596 -0.093 RESID 19 (Y): HA 4.578 4.578 4.307 0.271 RESID 19 (Y): H 7.996 7.996 7.809 0.187 RESID 20 (C): H 7.606 7.606 7.989 -0.383 N HA C CA CB H RESID 4 (E): ----- -0.379 ----- ----- ----- 0.529 RESID 6 (C): ----- 0.545 ----- ----- ----- ----- RESID 7 (C): ----- 0.163 ----- ----- ----- ----- RESID 8 (T): ----- -0.002 ----- ----- ----- ----- RESID 9 (S): ----- -0.014 ----- ----- ----- ----- RESID 10 (I): ----- 0.001 ----- ----- ----- -0.261 RESID 12 (S): ----- 0.002 ----- ----- ----- -0.689 RESID 13 (L): ----- -0.175 ----- ----- ----- -0.143 RESID 14 (Y): ----- 0.209 ----- ----- ----- -0.181 RESID 15 (Q): ----- 0.095 ----- ----- ----- -0.093 RESID 16 (L): ----- -0.011 ----- ----- ----- 0.013 RESID 17 (E): ----- 0.169 ----- ----- ----- -0.178 RESID 18 (N): ----- 0.171 ----- ----- ----- -0.093 RESID 19 (Y): ----- 0.271 ----- ----- ----- 0.187 RESID 20 (C): ----- ----- ----- ----- ----- -0.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 15 Average Difference: -0.045 +/- 0.238 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: 0.316 ppm Count: 12 Average Difference: 0.132 +/- 0.299 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.942 -0.200 RESID 3 (V): H 8.235 8.235 7.477 0.758 RESID 4 (E): HA 4.206 4.206 4.214 -0.008 RESID 4 (E): H 8.415 8.415 8.653 -0.238 RESID 6 (C): HA 5.125 5.125 4.470 0.655 RESID 7 (C): HA 4.900 4.900 4.697 0.203 RESID 8 (T): HA 4.217 4.217 4.190 0.027 RESID 9 (S): HA 4.702 4.702 4.675 0.027 RESID 10 (I): HA 4.222 4.222 4.031 0.191 RESID 10 (I): H 7.901 7.901 8.227 -0.326 RESID 12 (S): HA 4.629 4.629 4.550 0.079 RESID 12 (S): H 8.616 8.616 9.066 -0.450 RESID 13 (L): HA 3.997 3.997 4.098 -0.101 RESID 13 (L): H 8.709 8.709 8.848 -0.139 RESID 14 (Y): HA 4.392 4.392 3.962 0.430 RESID 14 (Y): H 7.742 7.742 7.706 0.036 RESID 15 (Q): HA 4.021 4.021 3.738 0.283 RESID 15 (Q): H 7.606 7.606 7.765 -0.159 RESID 16 (L): HA 4.215 4.215 3.914 0.301 RESID 16 (L): H 7.966 7.966 7.864 0.102 RESID 17 (E): HA 4.145 4.145 3.865 0.280 RESID 17 (E): H 8.225 8.225 8.476 -0.251 RESID 18 (N): HA 4.523 4.523 4.499 0.024 RESID 18 (N): H 7.503 7.503 7.481 0.022 RESID 19 (Y): HA 4.578 4.578 4.442 0.136 RESID 19 (Y): H 7.996 7.996 7.399 0.597 RESID 20 (C): H 7.606 7.606 8.078 -0.472 N HA C CA CB H RESID 4 (E): ----- -0.008 ----- ----- ----- -0.238 RESID 6 (C): ----- 0.655 ----- ----- ----- ----- RESID 7 (C): ----- 0.203 ----- ----- ----- ----- RESID 8 (T): ----- 0.027 ----- ----- ----- ----- RESID 9 (S): ----- 0.027 ----- ----- ----- ----- RESID 10 (I): ----- 0.191 ----- ----- ----- -0.326 RESID 12 (S): ----- 0.079 ----- ----- ----- -0.450 RESID 13 (L): ----- -0.101 ----- ----- ----- -0.139 RESID 14 (Y): ----- 0.430 ----- ----- ----- 0.036 RESID 15 (Q): ----- 0.283 ----- ----- ----- -0.159 RESID 16 (L): ----- 0.301 ----- ----- ----- 0.102 RESID 17 (E): ----- 0.280 ----- ----- ----- -0.251 RESID 18 (N): ----- 0.024 ----- ----- ----- 0.022 RESID 19 (Y): ----- 0.136 ----- ----- ----- 0.597 RESID 20 (C): ----- ----- ----- ----- ----- -0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 15 Average Difference: -0.155 +/- 0.217 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: 12 Average Difference: 0.043 +/- 0.383 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.410 -0.668 RESID 3 (V): H 8.235 8.235 8.072 0.163 RESID 4 (E): HA 4.206 4.206 4.402 -0.196 RESID 4 (E): H 8.415 8.415 8.826 -0.411 RESID 6 (C): HA 5.125 5.125 4.849 0.276 RESID 7 (C): HA 4.900 4.900 4.351 0.549 RESID 8 (T): HA 4.217 4.217 4.432 -0.215 RESID 9 (S): HA 4.702 4.702 4.705 -0.003 RESID 10 (I): HA 4.222 4.222 4.156 0.066 RESID 10 (I): H 7.901 7.901 8.420 -0.519 RESID 12 (S): HA 4.629 4.629 4.536 0.093 RESID 12 (S): H 8.616 8.616 8.696 -0.080 RESID 13 (L): HA 3.997 3.997 4.147 -0.150 RESID 13 (L): H 8.709 8.709 8.820 -0.111 RESID 14 (Y): HA 4.392 4.392 4.381 0.011 RESID 14 (Y): H 7.742 7.742 8.036 -0.293 RESID 15 (Q): HA 4.021 4.021 3.923 0.098 RESID 15 (Q): H 7.606 7.606 7.746 -0.140 RESID 16 (L): HA 4.215 4.215 4.174 0.041 RESID 16 (L): H 7.966 7.966 8.215 -0.249 RESID 17 (E): HA 4.145 4.145 3.973 0.172 RESID 17 (E): H 8.225 8.225 8.397 -0.172 RESID 18 (N): HA 4.523 4.523 4.434 0.089 RESID 18 (N): H 7.503 7.503 7.662 -0.159 RESID 19 (Y): HA 4.578 4.578 4.348 0.230 RESID 19 (Y): H 7.996 7.996 7.679 0.317 RESID 20 (C): H 7.606 7.606 7.923 -0.317 N HA C CA CB H RESID 4 (E): ----- -0.196 ----- ----- ----- -0.411 RESID 6 (C): ----- 0.276 ----- ----- ----- ----- RESID 7 (C): ----- 0.549 ----- ----- ----- ----- RESID 8 (T): ----- -0.215 ----- ----- ----- ----- RESID 9 (S): ----- -0.003 ----- ----- ----- ----- RESID 10 (I): ----- 0.066 ----- ----- ----- -0.519 RESID 12 (S): ----- 0.093 ----- ----- ----- -0.080 RESID 13 (L): ----- -0.150 ----- ----- ----- -0.111 RESID 14 (Y): ----- 0.011 ----- ----- ----- -0.293 RESID 15 (Q): ----- 0.098 ----- ----- ----- -0.140 RESID 16 (L): ----- 0.041 ----- ----- ----- -0.249 RESID 17 (E): ----- 0.172 ----- ----- ----- -0.172 RESID 18 (N): ----- 0.089 ----- ----- ----- -0.159 RESID 19 (Y): ----- 0.230 ----- ----- ----- 0.317 RESID 20 (C): ----- ----- ----- ----- ----- -0.317 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 15 Average Difference: -0.026 +/- 0.272 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: 0.275 ppm Count: 12 Average Difference: 0.164 +/- 0.230 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.391 -0.649 RESID 3 (V): H 8.235 8.235 7.823 0.412 RESID 4 (E): HA 4.206 4.206 4.505 -0.299 RESID 4 (E): H 8.415 8.415 8.947 -0.532 RESID 6 (C): HA 5.125 5.125 4.581 0.544 RESID 7 (C): HA 4.900 4.900 4.290 0.610 RESID 8 (T): HA 4.217 4.217 4.349 -0.132 RESID 9 (S): HA 4.702 4.702 4.723 -0.021 RESID 10 (I): HA 4.222 4.222 4.285 -0.063 RESID 10 (I): H 7.901 7.901 8.391 -0.490 RESID 12 (S): HA 4.629 4.629 4.645 -0.016 RESID 12 (S): H 8.616 8.616 8.152 0.464 RESID 13 (L): HA 3.997 3.997 4.070 -0.073 RESID 13 (L): H 8.709 8.709 8.794 -0.085 RESID 14 (Y): HA 4.392 4.392 4.215 0.177 RESID 14 (Y): H 7.742 7.742 8.476 -0.734 RESID 15 (Q): HA 4.021 4.021 4.063 -0.042 RESID 15 (Q): H 7.606 7.606 7.832 -0.226 RESID 16 (L): HA 4.215 4.215 4.122 0.093 RESID 16 (L): H 7.966 7.966 8.312 -0.346 RESID 17 (E): HA 4.145 4.145 3.969 0.176 RESID 17 (E): H 8.225 8.225 8.478 -0.253 RESID 18 (N): HA 4.523 4.523 4.469 0.054 RESID 18 (N): H 7.503 7.503 7.754 -0.251 RESID 19 (Y): HA 4.578 4.578 4.408 0.170 RESID 19 (Y): H 7.996 7.996 8.140 -0.144 RESID 20 (C): H 7.606 7.606 8.070 -0.464 N HA C CA CB H RESID 4 (E): ----- -0.299 ----- ----- ----- -0.532 RESID 6 (C): ----- 0.544 ----- ----- ----- ----- RESID 7 (C): ----- 0.610 ----- ----- ----- ----- RESID 8 (T): ----- -0.132 ----- ----- ----- ----- RESID 9 (S): ----- -0.021 ----- ----- ----- ----- RESID 10 (I): ----- -0.063 ----- ----- ----- -0.490 RESID 12 (S): ----- -0.016 ----- ----- ----- 0.464 RESID 13 (L): ----- -0.073 ----- ----- ----- -0.085 RESID 14 (Y): ----- 0.177 ----- ----- ----- -0.734 RESID 15 (Q): ----- -0.042 ----- ----- ----- -0.226 RESID 16 (L): ----- 0.093 ----- ----- ----- -0.346 RESID 17 (E): ----- 0.176 ----- ----- ----- -0.253 RESID 18 (N): ----- 0.054 ----- ----- ----- -0.251 RESID 19 (Y): ----- 0.170 ----- ----- ----- -0.144 RESID 20 (C): ----- ----- ----- ----- ----- -0.464 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 15 Average Difference: -0.035 +/- 0.304 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: 0.407 ppm Count: 12 Average Difference: 0.221 +/- 0.357 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.129 -0.387 RESID 3 (V): H 8.235 8.235 7.957 0.278 RESID 4 (E): HA 4.206 4.206 4.111 0.095 RESID 4 (E): H 8.415 8.415 8.782 -0.367 RESID 6 (C): HA 5.125 5.125 4.797 0.328 RESID 7 (C): HA 4.900 4.900 4.774 0.126 RESID 8 (T): HA 4.217 4.217 3.958 0.259 RESID 9 (S): HA 4.702 4.702 4.610 0.092 RESID 10 (I): HA 4.222 4.222 4.120 0.102 RESID 10 (I): H 7.901 7.901 8.198 -0.297 RESID 12 (S): HA 4.629 4.629 4.717 -0.088 RESID 12 (S): H 8.616 8.616 9.160 -0.544 RESID 13 (L): HA 3.997 3.997 4.237 -0.240 RESID 13 (L): H 8.709 8.709 8.801 -0.092 RESID 14 (Y): HA 4.392 4.392 4.318 0.074 RESID 14 (Y): H 7.742 7.742 7.840 -0.098 RESID 15 (Q): HA 4.021 4.021 4.124 -0.103 RESID 15 (Q): H 7.606 7.606 7.890 -0.284 RESID 16 (L): HA 4.215 4.215 4.237 -0.022 RESID 16 (L): H 7.966 7.966 7.988 -0.022 RESID 17 (E): HA 4.145 4.145 3.947 0.198 RESID 17 (E): H 8.225 8.225 7.864 0.361 RESID 18 (N): HA 4.523 4.523 4.487 0.036 RESID 18 (N): H 7.503 7.503 8.060 -0.557 RESID 19 (Y): HA 4.578 4.578 4.438 0.140 RESID 19 (Y): H 7.996 7.996 8.108 -0.112 RESID 20 (C): H 7.606 7.606 8.028 -0.422 N HA C CA CB H RESID 4 (E): ----- 0.095 ----- ----- ----- -0.367 RESID 6 (C): ----- 0.328 ----- ----- ----- ----- RESID 7 (C): ----- 0.126 ----- ----- ----- ----- RESID 8 (T): ----- 0.259 ----- ----- ----- ----- RESID 9 (S): ----- 0.092 ----- ----- ----- ----- RESID 10 (I): ----- 0.102 ----- ----- ----- -0.297 RESID 12 (S): ----- -0.088 ----- ----- ----- -0.544 RESID 13 (L): ----- -0.240 ----- ----- ----- -0.092 RESID 14 (Y): ----- 0.074 ----- ----- ----- -0.098 RESID 15 (Q): ----- -0.103 ----- ----- ----- -0.284 RESID 16 (L): ----- -0.022 ----- ----- ----- -0.022 RESID 17 (E): ----- 0.198 ----- ----- ----- 0.361 RESID 18 (N): ----- 0.036 ----- ----- ----- -0.557 RESID 19 (Y): ----- 0.140 ----- ----- ----- -0.112 RESID 20 (C): ----- ----- ----- ----- ----- -0.422 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: 15 Average Difference: -0.041 +/- 0.186 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: 0.332 ppm Count: 12 Average Difference: 0.180 +/- 0.292 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.775 -0.033 RESID 3 (V): H 8.235 8.235 8.467 -0.232 RESID 4 (E): HA 4.206 4.206 4.185 0.021 RESID 4 (E): H 8.415 8.415 8.151 0.264 RESID 6 (C): HA 5.125 5.125 4.204 0.921 RESID 7 (C): HA 4.900 4.900 4.706 0.194 RESID 8 (T): HA 4.217 4.217 3.896 0.321 RESID 9 (S): HA 4.702 4.702 4.591 0.111 RESID 10 (I): HA 4.222 4.222 4.234 -0.012 RESID 10 (I): H 7.901 7.901 8.281 -0.380 RESID 12 (S): HA 4.629 4.629 4.900 -0.271 RESID 12 (S): H 8.616 8.616 8.320 0.296 RESID 13 (L): HA 3.997 3.997 4.141 -0.144 RESID 13 (L): H 8.709 8.709 8.744 -0.035 RESID 14 (Y): HA 4.392 4.392 4.396 -0.004 RESID 14 (Y): H 7.742 7.742 8.341 -0.599 RESID 15 (Q): HA 4.021 4.021 3.633 0.388 RESID 15 (Q): H 7.606 7.606 7.945 -0.339 RESID 16 (L): HA 4.215 4.215 3.824 0.391 RESID 16 (L): H 7.966 7.966 7.828 0.138 RESID 17 (E): HA 4.145 4.145 3.903 0.242 RESID 17 (E): H 8.225 8.225 8.598 -0.373 RESID 18 (N): HA 4.523 4.523 4.591 -0.068 RESID 18 (N): H 7.503 7.503 7.223 0.280 RESID 19 (Y): HA 4.578 4.578 4.377 0.201 RESID 19 (Y): H 7.996 7.996 7.392 0.604 RESID 20 (C): H 7.606 7.606 8.037 -0.431 N HA C CA CB H RESID 4 (E): ----- 0.021 ----- ----- ----- 0.264 RESID 6 (C): ----- 0.921 ----- ----- ----- ----- RESID 7 (C): ----- 0.194 ----- ----- ----- ----- RESID 8 (T): ----- 0.321 ----- ----- ----- ----- RESID 9 (S): ----- 0.111 ----- ----- ----- ----- RESID 10 (I): ----- -0.012 ----- ----- ----- -0.380 RESID 12 (S): ----- -0.271 ----- ----- ----- 0.296 RESID 13 (L): ----- -0.144 ----- ----- ----- -0.035 RESID 14 (Y): ----- -0.004 ----- ----- ----- -0.599 RESID 15 (Q): ----- 0.388 ----- ----- ----- -0.339 RESID 16 (L): ----- 0.391 ----- ----- ----- 0.138 RESID 17 (E): ----- 0.242 ----- ----- ----- -0.373 RESID 18 (N): ----- -0.068 ----- ----- ----- 0.280 RESID 19 (Y): ----- 0.201 ----- ----- ----- 0.604 RESID 20 (C): ----- ----- ----- ----- ----- -0.431 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 15 Average Difference: -0.150 +/- 0.288 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: 0.367 ppm Count: 12 Average Difference: 0.067 +/- 0.377 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.466 -0.724 RESID 3 (V): H 8.235 8.235 7.371 0.864 RESID 4 (E): HA 4.206 4.206 4.165 0.041 RESID 4 (E): H 8.415 8.415 8.637 -0.222 RESID 6 (C): HA 5.125 5.125 4.842 0.283 RESID 7 (C): HA 4.900 4.900 4.595 0.305 RESID 8 (T): HA 4.217 4.217 4.284 -0.067 RESID 9 (S): HA 4.702 4.702 4.794 -0.092 RESID 10 (I): HA 4.222 4.222 4.336 -0.114 RESID 10 (I): H 7.901 7.901 8.265 -0.364 RESID 12 (S): HA 4.629 4.629 4.777 -0.148 RESID 12 (S): H 8.616 8.616 9.171 -0.555 RESID 13 (L): HA 3.997 3.997 4.077 -0.080 RESID 13 (L): H 8.709 8.709 8.847 -0.138 RESID 14 (Y): HA 4.392 4.392 4.142 0.250 RESID 14 (Y): H 7.742 7.742 8.517 -0.775 RESID 15 (Q): HA 4.021 4.021 3.746 0.275 RESID 15 (Q): H 7.606 7.606 7.794 -0.188 RESID 16 (L): HA 4.215 4.215 4.203 0.012 RESID 16 (L): H 7.966 7.966 7.290 0.676 RESID 17 (E): HA 4.145 4.145 3.885 0.260 RESID 17 (E): H 8.225 8.225 8.361 -0.136 RESID 18 (N): HA 4.523 4.523 4.335 0.188 RESID 18 (N): H 7.503 7.503 7.674 -0.171 RESID 19 (Y): HA 4.578 4.578 4.441 0.137 RESID 19 (Y): H 7.996 7.996 7.617 0.379 RESID 20 (C): H 7.606 7.606 7.729 -0.123 N HA C CA CB H RESID 4 (E): ----- 0.041 ----- ----- ----- -0.222 RESID 6 (C): ----- 0.283 ----- ----- ----- ----- RESID 7 (C): ----- 0.305 ----- ----- ----- ----- RESID 8 (T): ----- -0.067 ----- ----- ----- ----- RESID 9 (S): ----- -0.092 ----- ----- ----- ----- RESID 10 (I): ----- -0.114 ----- ----- ----- -0.364 RESID 12 (S): ----- -0.148 ----- ----- ----- -0.555 RESID 13 (L): ----- -0.080 ----- ----- ----- -0.138 RESID 14 (Y): ----- 0.250 ----- ----- ----- -0.775 RESID 15 (Q): ----- 0.275 ----- ----- ----- -0.188 RESID 16 (L): ----- 0.012 ----- ----- ----- 0.676 RESID 17 (E): ----- 0.260 ----- ----- ----- -0.136 RESID 18 (N): ----- 0.188 ----- ----- ----- -0.171 RESID 19 (Y): ----- 0.137 ----- ----- ----- 0.379 RESID 20 (C): ----- ----- ----- ----- ----- -0.123 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 15 Average Difference: -0.035 +/- 0.267 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: 0.461 ppm Count: 12 Average Difference: 0.063 +/- 0.477 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.218 -0.476 RESID 3 (V): H 8.235 8.235 8.589 -0.354 RESID 4 (E): HA 4.206 4.206 4.227 -0.021 RESID 4 (E): H 8.415 8.415 8.352 0.063 RESID 6 (C): HA 5.125 5.125 3.929 1.196 RESID 7 (C): HA 4.900 4.900 3.929 0.971 RESID 8 (T): HA 4.217 4.217 4.127 0.090 RESID 9 (S): HA 4.702 4.702 4.674 0.028 RESID 10 (I): HA 4.222 4.222 4.151 0.071 RESID 10 (I): H 7.901 7.901 8.309 -0.408 RESID 12 (S): HA 4.629 4.629 4.763 -0.134 RESID 12 (S): H 8.616 8.616 9.156 -0.540 RESID 13 (L): HA 3.997 3.997 4.103 -0.106 RESID 13 (L): H 8.709 8.709 8.836 -0.127 RESID 14 (Y): HA 4.392 4.392 4.337 0.056 RESID 14 (Y): H 7.742 7.742 8.383 -0.641 RESID 15 (Q): HA 4.021 4.021 4.044 -0.023 RESID 15 (Q): H 7.606 7.606 7.763 -0.157 RESID 16 (L): HA 4.215 4.215 4.262 -0.047 RESID 16 (L): H 7.966 7.966 7.989 -0.023 RESID 17 (E): HA 4.145 4.145 4.028 0.117 RESID 17 (E): H 8.225 8.225 8.198 0.027 RESID 18 (N): HA 4.523 4.523 4.388 0.135 RESID 18 (N): H 7.503 7.503 7.659 -0.156 RESID 19 (Y): HA 4.578 4.578 4.525 0.053 RESID 19 (Y): H 7.996 7.996 7.836 0.160 RESID 20 (C): H 7.606 7.606 7.948 -0.342 N HA C CA CB H RESID 4 (E): ----- -0.021 ----- ----- ----- 0.063 RESID 6 (C): ----- 1.196 ----- ----- ----- ----- RESID 7 (C): ----- 0.971 ----- ----- ----- ----- RESID 8 (T): ----- 0.090 ----- ----- ----- ----- RESID 9 (S): ----- 0.028 ----- ----- ----- ----- RESID 10 (I): ----- 0.071 ----- ----- ----- -0.408 RESID 12 (S): ----- -0.134 ----- ----- ----- -0.540 RESID 13 (L): ----- -0.106 ----- ----- ----- -0.127 RESID 14 (Y): ----- 0.056 ----- ----- ----- -0.641 RESID 15 (Q): ----- -0.023 ----- ----- ----- -0.157 RESID 16 (L): ----- -0.047 ----- ----- ----- -0.023 RESID 17 (E): ----- 0.117 ----- ----- ----- 0.027 RESID 18 (N): ----- 0.135 ----- ----- ----- -0.156 RESID 19 (Y): ----- 0.053 ----- ----- ----- 0.160 RESID 20 (C): ----- ----- ----- ----- ----- -0.342 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 15 Average Difference: -0.127 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 12 Average Difference: 0.208 +/- 0.250 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.147 -0.405 RESID 3 (V): H 8.235 8.235 8.611 -0.376 RESID 4 (E): HA 4.206 4.206 4.324 -0.118 RESID 4 (E): H 8.415 8.415 8.486 -0.071 RESID 6 (C): HA 5.125 5.125 4.611 0.514 RESID 7 (C): HA 4.900 4.900 4.048 0.852 RESID 8 (T): HA 4.217 4.217 4.238 -0.021 RESID 9 (S): HA 4.702 4.702 4.642 0.060 RESID 10 (I): HA 4.222 4.222 4.174 0.048 RESID 10 (I): H 7.901 7.901 8.334 -0.433 RESID 12 (S): HA 4.629 4.629 4.542 0.087 RESID 12 (S): H 8.616 8.616 8.516 0.100 RESID 13 (L): HA 3.997 3.997 4.014 -0.017 RESID 13 (L): H 8.709 8.709 8.797 -0.088 RESID 14 (Y): HA 4.392 4.392 4.172 0.220 RESID 14 (Y): H 7.742 7.742 8.468 -0.726 RESID 15 (Q): HA 4.021 4.021 3.927 0.094 RESID 15 (Q): H 7.606 7.606 7.969 -0.363 RESID 16 (L): HA 4.215 4.215 4.261 -0.046 RESID 16 (L): H 7.966 7.966 8.279 -0.313 RESID 17 (E): HA 4.145 4.145 4.139 0.006 RESID 17 (E): H 8.225 8.225 8.165 0.060 RESID 18 (N): HA 4.523 4.523 4.367 0.156 RESID 18 (N): H 7.503 7.503 7.581 -0.078 RESID 19 (Y): HA 4.578 4.578 4.352 0.226 RESID 19 (Y): H 7.996 7.996 7.591 0.405 RESID 20 (C): H 7.606 7.606 7.714 -0.108 N HA C CA CB H RESID 4 (E): ----- -0.118 ----- ----- ----- -0.071 RESID 6 (C): ----- 0.514 ----- ----- ----- ----- RESID 7 (C): ----- 0.852 ----- ----- ----- ----- RESID 8 (T): ----- -0.021 ----- ----- ----- ----- RESID 9 (S): ----- 0.060 ----- ----- ----- ----- RESID 10 (I): ----- 0.048 ----- ----- ----- -0.433 RESID 12 (S): ----- 0.087 ----- ----- ----- 0.100 RESID 13 (L): ----- -0.017 ----- ----- ----- -0.088 RESID 14 (Y): ----- 0.220 ----- ----- ----- -0.726 RESID 15 (Q): ----- 0.094 ----- ----- ----- -0.363 RESID 16 (L): ----- -0.046 ----- ----- ----- -0.313 RESID 17 (E): ----- 0.006 ----- ----- ----- 0.060 RESID 18 (N): ----- 0.156 ----- ----- ----- -0.078 RESID 19 (Y): ----- 0.226 ----- ----- ----- 0.405 RESID 20 (C): ----- ----- ----- ----- ----- -0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 15 Average Difference: -0.110 +/- 0.285 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: 0.328 ppm Count: 12 Average Difference: 0.166 +/- 0.296 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.198 -0.456 RESID 3 (V): H 8.235 8.235 8.112 0.123 RESID 4 (E): HA 4.206 4.206 4.508 -0.302 RESID 4 (E): H 8.415 8.415 7.661 0.754 RESID 6 (C): HA 5.125 5.125 4.697 0.428 RESID 7 (C): HA 4.900 4.900 4.567 0.333 RESID 8 (T): HA 4.217 4.217 4.511 -0.294 RESID 9 (S): HA 4.702 4.702 4.229 0.473 RESID 10 (I): HA 4.222 4.222 4.167 0.055 RESID 10 (I): H 7.901 7.901 8.395 -0.494 RESID 12 (S): HA 4.629 4.629 4.708 -0.079 RESID 12 (S): H 8.616 8.616 8.793 -0.177 RESID 13 (L): HA 3.997 3.997 4.109 -0.112 RESID 13 (L): H 8.709 8.709 8.832 -0.123 RESID 14 (Y): HA 4.392 4.392 4.208 0.184 RESID 14 (Y): H 7.742 7.742 8.497 -0.755 RESID 15 (Q): HA 4.021 4.021 3.714 0.307 RESID 15 (Q): H 7.606 7.606 7.838 -0.232 RESID 16 (L): HA 4.215 4.215 3.902 0.313 RESID 16 (L): H 7.966 7.966 7.268 0.698 RESID 17 (E): HA 4.145 4.145 3.884 0.261 RESID 17 (E): H 8.225 8.225 8.515 -0.290 RESID 18 (N): HA 4.523 4.523 4.353 0.170 RESID 18 (N): H 7.503 7.503 7.645 -0.142 RESID 19 (Y): HA 4.578 4.578 4.452 0.126 RESID 19 (Y): H 7.996 7.996 7.405 0.591 RESID 20 (C): H 7.606 7.606 7.896 -0.290 N HA C CA CB H RESID 4 (E): ----- -0.302 ----- ----- ----- 0.754 RESID 6 (C): ----- 0.428 ----- ----- ----- ----- RESID 7 (C): ----- 0.333 ----- ----- ----- ----- RESID 8 (T): ----- -0.294 ----- ----- ----- ----- RESID 9 (S): ----- 0.473 ----- ----- ----- ----- RESID 10 (I): ----- 0.055 ----- ----- ----- -0.494 RESID 12 (S): ----- -0.079 ----- ----- ----- -0.177 RESID 13 (L): ----- -0.112 ----- ----- ----- -0.123 RESID 14 (Y): ----- 0.184 ----- ----- ----- -0.755 RESID 15 (Q): ----- 0.307 ----- ----- ----- -0.232 RESID 16 (L): ----- 0.313 ----- ----- ----- 0.698 RESID 17 (E): ----- 0.261 ----- ----- ----- -0.290 RESID 18 (N): ----- 0.170 ----- ----- ----- -0.142 RESID 19 (Y): ----- 0.126 ----- ----- ----- 0.591 RESID 20 (C): ----- ----- ----- ----- ----- -0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 15 Average Difference: -0.094 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 12 Average Difference: 0.028 +/- 0.478 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.804 -0.062 RESID 3 (V): H 8.235 8.235 8.253 -0.018 RESID 4 (E): HA 4.206 4.206 4.388 -0.182 RESID 4 (E): H 8.415 8.415 8.169 0.246 RESID 6 (C): HA 5.125 5.125 4.566 0.559 RESID 7 (C): HA 4.900 4.900 4.820 0.080 RESID 8 (T): HA 4.217 4.217 3.937 0.280 RESID 9 (S): HA 4.702 4.702 4.659 0.043 RESID 10 (I): HA 4.222 4.222 4.174 0.048 RESID 10 (I): H 7.901 7.901 8.497 -0.596 RESID 12 (S): HA 4.629 4.629 4.572 0.057 RESID 12 (S): H 8.616 8.616 8.314 0.302 RESID 13 (L): HA 3.997 3.997 4.114 -0.117 RESID 13 (L): H 8.709 8.709 8.874 -0.165 RESID 14 (Y): HA 4.392 4.392 4.101 0.291 RESID 14 (Y): H 7.742 7.742 8.292 -0.550 RESID 15 (Q): HA 4.021 4.021 3.940 0.081 RESID 15 (Q): H 7.606 7.606 8.117 -0.511 RESID 16 (L): HA 4.215 4.215 4.222 -0.007 RESID 16 (L): H 7.966 7.966 7.586 0.380 RESID 17 (E): HA 4.145 4.145 3.987 0.158 RESID 17 (E): H 8.225 8.225 7.792 0.433 RESID 18 (N): HA 4.523 4.523 4.653 -0.130 RESID 18 (N): H 7.503 7.503 7.652 -0.149 RESID 19 (Y): HA 4.578 4.578 4.372 0.206 RESID 19 (Y): H 7.996 7.996 8.047 -0.051 RESID 20 (C): H 7.606 7.606 8.021 -0.415 N HA C CA CB H RESID 4 (E): ----- -0.182 ----- ----- ----- 0.246 RESID 6 (C): ----- 0.559 ----- ----- ----- ----- RESID 7 (C): ----- 0.080 ----- ----- ----- ----- RESID 8 (T): ----- 0.280 ----- ----- ----- ----- RESID 9 (S): ----- 0.043 ----- ----- ----- ----- RESID 10 (I): ----- 0.048 ----- ----- ----- -0.596 RESID 12 (S): ----- 0.057 ----- ----- ----- 0.302 RESID 13 (L): ----- -0.117 ----- ----- ----- -0.165 RESID 14 (Y): ----- 0.291 ----- ----- ----- -0.550 RESID 15 (Q): ----- 0.081 ----- ----- ----- -0.511 RESID 16 (L): ----- -0.007 ----- ----- ----- 0.380 RESID 17 (E): ----- 0.158 ----- ----- ----- 0.433 RESID 18 (N): ----- -0.130 ----- ----- ----- -0.149 RESID 19 (Y): ----- 0.206 ----- ----- ----- -0.051 RESID 20 (C): ----- ----- ----- ----- ----- -0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 15 Average Difference: -0.087 +/- 0.192 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: 0.368 ppm Count: 12 Average Difference: 0.091 +/- 0.373 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.327 -0.585 RESID 3 (V): H 8.235 8.235 7.977 0.258 RESID 4 (E): HA 4.206 4.206 4.111 0.095 RESID 4 (E): H 8.415 8.415 8.578 -0.163 RESID 6 (C): HA 5.125 5.125 4.237 0.888 RESID 7 (C): HA 4.900 4.900 4.673 0.227 RESID 8 (T): HA 4.217 4.217 3.961 0.256 RESID 9 (S): HA 4.702 4.702 4.600 0.102 RESID 10 (I): HA 4.222 4.222 4.152 0.070 RESID 10 (I): H 7.901 7.901 8.312 -0.411 RESID 12 (S): HA 4.629 4.629 4.643 -0.014 RESID 12 (S): H 8.616 8.616 8.316 0.300 RESID 13 (L): HA 3.997 3.997 4.074 -0.077 RESID 13 (L): H 8.709 8.709 8.748 -0.039 RESID 14 (Y): HA 4.392 4.392 4.068 0.324 RESID 14 (Y): H 7.742 7.742 7.906 -0.164 RESID 15 (Q): HA 4.021 4.021 3.744 0.277 RESID 15 (Q): H 7.606 7.606 7.918 -0.312 RESID 16 (L): HA 4.215 4.215 4.156 0.059 RESID 16 (L): H 7.966 7.966 7.251 0.715 RESID 17 (E): HA 4.145 4.145 3.873 0.272 RESID 17 (E): H 8.225 8.225 8.728 -0.503 RESID 18 (N): HA 4.523 4.523 4.451 0.072 RESID 18 (N): H 7.503 7.503 7.401 0.102 RESID 19 (Y): HA 4.578 4.578 4.404 0.174 RESID 19 (Y): H 7.996 7.996 7.450 0.546 RESID 20 (C): H 7.606 7.606 8.023 -0.417 N HA C CA CB H RESID 4 (E): ----- 0.095 ----- ----- ----- -0.163 RESID 6 (C): ----- 0.888 ----- ----- ----- ----- RESID 7 (C): ----- 0.227 ----- ----- ----- ----- RESID 8 (T): ----- 0.256 ----- ----- ----- ----- RESID 9 (S): ----- 0.102 ----- ----- ----- ----- RESID 10 (I): ----- 0.070 ----- ----- ----- -0.411 RESID 12 (S): ----- -0.014 ----- ----- ----- 0.300 RESID 13 (L): ----- -0.077 ----- ----- ----- -0.039 RESID 14 (Y): ----- 0.324 ----- ----- ----- -0.164 RESID 15 (Q): ----- 0.277 ----- ----- ----- -0.312 RESID 16 (L): ----- 0.059 ----- ----- ----- 0.715 RESID 17 (E): ----- 0.272 ----- ----- ----- -0.503 RESID 18 (N): ----- 0.072 ----- ----- ----- 0.102 RESID 19 (Y): ----- 0.174 ----- ----- ----- 0.546 RESID 20 (C): ----- ----- ----- ----- ----- -0.417 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 15 Average Difference: -0.143 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 12 Average Difference: 0.007 +/- 0.396 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.160 -0.418 RESID 3 (V): H 8.235 8.235 8.445 -0.210 RESID 4 (E): HA 4.206 4.206 4.041 0.165 RESID 4 (E): H 8.415 8.415 8.684 -0.269 RESID 6 (C): HA 5.125 5.125 4.353 0.772 RESID 7 (C): HA 4.900 4.900 3.975 0.925 RESID 8 (T): HA 4.217 4.217 4.224 -0.007 RESID 9 (S): HA 4.702 4.702 4.570 0.132 RESID 10 (I): HA 4.222 4.222 4.162 0.060 RESID 10 (I): H 7.901 7.901 8.156 -0.255 RESID 12 (S): HA 4.629 4.629 4.818 -0.189 RESID 12 (S): H 8.616 8.616 8.303 0.313 RESID 13 (L): HA 3.997 3.997 4.102 -0.105 RESID 13 (L): H 8.709 8.709 8.820 -0.111 RESID 14 (Y): HA 4.392 4.392 4.084 0.308 RESID 14 (Y): H 7.742 7.742 8.373 -0.631 RESID 15 (Q): HA 4.021 4.021 4.088 -0.067 RESID 15 (Q): H 7.606 7.606 7.973 -0.367 RESID 16 (L): HA 4.215 4.215 4.255 -0.040 RESID 16 (L): H 7.966 7.966 8.547 -0.581 RESID 17 (E): HA 4.145 4.145 4.004 0.141 RESID 17 (E): H 8.225 8.225 8.578 -0.353 RESID 18 (N): HA 4.523 4.523 4.480 0.043 RESID 18 (N): H 7.503 7.503 7.660 -0.157 RESID 19 (Y): HA 4.578 4.578 4.341 0.237 RESID 19 (Y): H 7.996 7.996 7.882 0.114 RESID 20 (C): H 7.606 7.606 7.972 -0.366 N HA C CA CB H RESID 4 (E): ----- 0.165 ----- ----- ----- -0.269 RESID 6 (C): ----- 0.772 ----- ----- ----- ----- RESID 7 (C): ----- 0.925 ----- ----- ----- ----- RESID 8 (T): ----- -0.007 ----- ----- ----- ----- RESID 9 (S): ----- 0.132 ----- ----- ----- ----- RESID 10 (I): ----- 0.060 ----- ----- ----- -0.255 RESID 12 (S): ----- -0.189 ----- ----- ----- 0.313 RESID 13 (L): ----- -0.105 ----- ----- ----- -0.111 RESID 14 (Y): ----- 0.308 ----- ----- ----- -0.631 RESID 15 (Q): ----- -0.067 ----- ----- ----- -0.367 RESID 16 (L): ----- -0.040 ----- ----- ----- -0.581 RESID 17 (E): ----- 0.141 ----- ----- ----- -0.353 RESID 18 (N): ----- 0.043 ----- ----- ----- -0.157 RESID 19 (Y): ----- 0.237 ----- ----- ----- 0.114 RESID 20 (C): ----- ----- ----- ----- ----- -0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 15 Average Difference: -0.130 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 12 Average Difference: 0.239 +/- 0.265 ppm