For BMRB entry 18923: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.658 0.084 RESID 3 (V): H 8.235 8.235 7.773 0.462 RESID 4 (E): HA 4.206 4.206 4.124 0.082 RESID 4 (E): H 8.415 8.415 7.947 0.468 RESID 6 (C): HA 5.125 5.125 4.975 0.150 RESID 7 (C): HA 4.900 4.900 4.491 0.409 RESID 8 (T): HA 4.217 4.217 4.288 -0.071 RESID 9 (S): HA 4.702 4.702 4.728 -0.026 RESID 10 (I): HA 4.222 4.222 4.139 0.083 RESID 10 (I): H 7.901 7.901 8.168 -0.267 RESID 12 (S): HA 4.629 4.629 4.685 -0.056 RESID 12 (S): H 8.616 8.616 8.065 0.551 RESID 13 (L): HA 3.997 3.997 3.991 0.006 RESID 13 (L): H 8.709 8.709 8.455 0.254 RESID 14 (Y): HA 4.392 4.392 4.318 0.074 RESID 14 (Y): H 7.742 7.742 7.442 0.300 RESID 15 (Q): HA 4.021 4.021 4.280 -0.259 RESID 15 (Q): H 7.606 7.606 7.396 0.210 RESID 16 (L): HA 4.215 4.215 4.262 -0.047 RESID 16 (L): H 7.966 7.966 8.738 -0.772 RESID 17 (E): HA 4.145 4.145 3.996 0.149 RESID 17 (E): H 8.225 8.225 8.449 -0.224 RESID 18 (N): HA 4.523 4.523 4.432 0.091 RESID 18 (N): H 7.503 7.503 7.777 -0.274 RESID 19 (Y): HA 4.578 4.578 4.647 -0.069 RESID 19 (Y): H 7.996 7.996 7.413 0.583 RESID 20 (C): H 7.606 7.606 7.773 -0.167 N HA C CA CB H RESID 4 (E): ----- 0.082 ----- ----- ----- 0.468 RESID 6 (C): ----- 0.150 ----- ----- ----- ----- RESID 7 (C): ----- 0.409 ----- ----- ----- ----- RESID 8 (T): ----- -0.071 ----- ----- ----- ----- RESID 9 (S): ----- -0.026 ----- ----- ----- ----- RESID 10 (I): ----- 0.083 ----- ----- ----- -0.267 RESID 12 (S): ----- -0.056 ----- ----- ----- 0.551 RESID 13 (L): ----- 0.006 ----- ----- ----- 0.254 RESID 14 (Y): ----- 0.074 ----- ----- ----- 0.300 RESID 15 (Q): ----- -0.259 ----- ----- ----- 0.210 RESID 16 (L): ----- -0.047 ----- ----- ----- -0.772 RESID 17 (E): ----- 0.149 ----- ----- ----- -0.224 RESID 18 (N): ----- 0.091 ----- ----- ----- -0.274 RESID 19 (Y): ----- -0.069 ----- ----- ----- 0.583 RESID 20 (C): ----- ----- ----- ----- ----- -0.167 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 15 Average Difference: -0.040 +/- 0.148 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: 0.418 ppm Count: 12 Average Difference: -0.094 +/- 0.425 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.719 0.023 RESID 3 (V): H 8.235 8.235 7.633 0.602 RESID 4 (E): HA 4.206 4.206 4.180 0.026 RESID 4 (E): H 8.415 8.415 7.707 0.708 RESID 6 (C): HA 5.125 5.125 4.689 0.436 RESID 7 (C): HA 4.900 4.900 4.525 0.375 RESID 8 (T): HA 4.217 4.217 4.093 0.124 RESID 9 (S): HA 4.702 4.702 4.641 0.061 RESID 10 (I): HA 4.222 4.222 4.020 0.202 RESID 10 (I): H 7.901 7.901 8.447 -0.546 RESID 12 (S): HA 4.629 4.629 4.292 0.337 RESID 12 (S): H 8.616 8.616 7.820 0.796 RESID 13 (L): HA 3.997 3.997 3.968 0.029 RESID 13 (L): H 8.709 8.709 8.583 0.126 RESID 14 (Y): HA 4.392 4.392 4.303 0.089 RESID 14 (Y): H 7.742 7.742 7.391 0.351 RESID 15 (Q): HA 4.021 4.021 4.267 -0.246 RESID 15 (Q): H 7.606 7.606 7.344 0.262 RESID 16 (L): HA 4.215 4.215 4.267 -0.052 RESID 16 (L): H 7.966 7.966 8.647 -0.681 RESID 17 (E): HA 4.145 4.145 3.999 0.146 RESID 17 (E): H 8.225 8.225 8.405 -0.180 RESID 18 (N): HA 4.523 4.523 4.433 0.090 RESID 18 (N): H 7.503 7.503 7.732 -0.229 RESID 19 (Y): HA 4.578 4.578 4.666 -0.088 RESID 19 (Y): H 7.996 7.996 7.468 0.528 RESID 20 (C): H 7.606 7.606 7.708 -0.102 N HA C CA CB H RESID 4 (E): ----- 0.026 ----- ----- ----- 0.708 RESID 6 (C): ----- 0.436 ----- ----- ----- ----- RESID 7 (C): ----- 0.375 ----- ----- ----- ----- RESID 8 (T): ----- 0.124 ----- ----- ----- ----- RESID 9 (S): ----- 0.061 ----- ----- ----- ----- RESID 10 (I): ----- 0.202 ----- ----- ----- -0.546 RESID 12 (S): ----- 0.337 ----- ----- ----- 0.796 RESID 13 (L): ----- 0.029 ----- ----- ----- 0.126 RESID 14 (Y): ----- 0.089 ----- ----- ----- 0.351 RESID 15 (Q): ----- -0.246 ----- ----- ----- 0.262 RESID 16 (L): ----- -0.052 ----- ----- ----- -0.681 RESID 17 (E): ----- 0.146 ----- ----- ----- -0.180 RESID 18 (N): ----- 0.090 ----- ----- ----- -0.229 RESID 19 (Y): ----- -0.088 ----- ----- ----- 0.528 RESID 20 (C): ----- ----- ----- ----- ----- -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: 0.202 ppm Count: 15 Average Difference: -0.104 +/- 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: 0.487 ppm Count: 12 Average Difference: -0.136 +/- 0.488 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.853 -0.111 RESID 3 (V): H 8.235 8.235 7.958 0.277 RESID 4 (E): HA 4.206 4.206 4.105 0.101 RESID 4 (E): H 8.415 8.415 8.639 -0.224 RESID 6 (C): HA 5.125 5.125 4.451 0.674 RESID 7 (C): HA 4.900 4.900 4.681 0.219 RESID 8 (T): HA 4.217 4.217 4.912 -0.695 RESID 9 (S): HA 4.702 4.702 4.624 0.078 RESID 10 (I): HA 4.222 4.222 4.033 0.189 RESID 10 (I): H 7.901 7.901 8.422 -0.521 RESID 12 (S): HA 4.629 4.629 4.425 0.204 RESID 12 (S): H 8.616 8.616 8.374 0.242 RESID 13 (L): HA 3.997 3.997 3.978 0.019 RESID 13 (L): H 8.709 8.709 8.549 0.160 RESID 14 (Y): HA 4.392 4.392 4.377 0.015 RESID 14 (Y): H 7.742 7.742 7.561 0.181 RESID 15 (Q): HA 4.021 4.021 4.233 -0.212 RESID 15 (Q): H 7.606 7.606 7.199 0.407 RESID 16 (L): HA 4.215 4.215 4.257 -0.042 RESID 16 (L): H 7.966 7.966 8.667 -0.701 RESID 17 (E): HA 4.145 4.145 4.004 0.141 RESID 17 (E): H 8.225 8.225 8.444 -0.219 RESID 18 (N): HA 4.523 4.523 4.431 0.092 RESID 18 (N): H 7.503 7.503 7.753 -0.250 RESID 19 (Y): HA 4.578 4.578 4.657 -0.079 RESID 19 (Y): H 7.996 7.996 7.537 0.459 RESID 20 (C): H 7.606 7.606 7.707 -0.101 N HA C CA CB H RESID 4 (E): ----- 0.101 ----- ----- ----- -0.224 RESID 6 (C): ----- 0.674 ----- ----- ----- ----- RESID 7 (C): ----- 0.219 ----- ----- ----- ----- RESID 8 (T): ----- -0.695 ----- ----- ----- ----- RESID 9 (S): ----- 0.078 ----- ----- ----- ----- RESID 10 (I): ----- 0.189 ----- ----- ----- -0.521 RESID 12 (S): ----- 0.204 ----- ----- ----- 0.242 RESID 13 (L): ----- 0.019 ----- ----- ----- 0.160 RESID 14 (Y): ----- 0.015 ----- ----- ----- 0.181 RESID 15 (Q): ----- -0.212 ----- ----- ----- 0.407 RESID 16 (L): ----- -0.042 ----- ----- ----- -0.701 RESID 17 (E): ----- 0.141 ----- ----- ----- -0.219 RESID 18 (N): ----- 0.092 ----- ----- ----- -0.250 RESID 19 (Y): ----- -0.079 ----- ----- ----- 0.459 RESID 20 (C): ----- ----- ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 15 Average Difference: -0.040 +/- 0.286 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: 0.354 ppm Count: 12 Average Difference: 0.024 +/- 0.369 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.709 0.033 RESID 3 (V): H 8.235 8.235 8.097 0.138 RESID 4 (E): HA 4.206 4.206 4.167 0.039 RESID 4 (E): H 8.415 8.415 7.856 0.559 RESID 6 (C): HA 5.125 5.125 4.710 0.415 RESID 7 (C): HA 4.900 4.900 4.392 0.508 RESID 8 (T): HA 4.217 4.217 4.306 -0.089 RESID 9 (S): HA 4.702 4.702 4.714 -0.012 RESID 10 (I): HA 4.222 4.222 4.101 0.121 RESID 10 (I): H 7.901 7.901 8.230 -0.329 RESID 12 (S): HA 4.629 4.629 4.716 -0.087 RESID 12 (S): H 8.616 8.616 7.890 0.726 RESID 13 (L): HA 3.997 3.997 3.965 0.032 RESID 13 (L): H 8.709 8.709 8.502 0.207 RESID 14 (Y): HA 4.392 4.392 4.407 -0.015 RESID 14 (Y): H 7.742 7.742 7.490 0.252 RESID 15 (Q): HA 4.021 4.021 4.316 -0.295 RESID 15 (Q): H 7.606 7.606 7.350 0.256 RESID 16 (L): HA 4.215 4.215 4.246 -0.031 RESID 16 (L): H 7.966 7.966 8.574 -0.608 RESID 17 (E): HA 4.145 4.145 3.984 0.161 RESID 17 (E): H 8.225 8.225 8.602 -0.377 RESID 18 (N): HA 4.523 4.523 4.403 0.120 RESID 18 (N): H 7.503 7.503 7.722 -0.219 RESID 19 (Y): HA 4.578 4.578 4.671 -0.093 RESID 19 (Y): H 7.996 7.996 7.501 0.495 RESID 20 (C): H 7.606 7.606 7.680 -0.074 N HA C CA CB H RESID 4 (E): ----- 0.039 ----- ----- ----- 0.559 RESID 6 (C): ----- 0.415 ----- ----- ----- ----- RESID 7 (C): ----- 0.508 ----- ----- ----- ----- RESID 8 (T): ----- -0.089 ----- ----- ----- ----- RESID 9 (S): ----- -0.012 ----- ----- ----- ----- RESID 10 (I): ----- 0.121 ----- ----- ----- -0.329 RESID 12 (S): ----- -0.087 ----- ----- ----- 0.726 RESID 13 (L): ----- 0.032 ----- ----- ----- 0.207 RESID 14 (Y): ----- -0.015 ----- ----- ----- 0.252 RESID 15 (Q): ----- -0.295 ----- ----- ----- 0.256 RESID 16 (L): ----- -0.031 ----- ----- ----- -0.608 RESID 17 (E): ----- 0.161 ----- ----- ----- -0.377 RESID 18 (N): ----- 0.120 ----- ----- ----- -0.219 RESID 19 (Y): ----- -0.093 ----- ----- ----- 0.495 RESID 20 (C): ----- ----- ----- ----- ----- -0.074 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 15 Average Difference: -0.054 +/- 0.200 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: 0.403 ppm Count: 12 Average Difference: -0.086 +/- 0.411 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.701 0.041 RESID 3 (V): H 8.235 8.235 7.842 0.393 RESID 4 (E): HA 4.206 4.206 4.151 0.055 RESID 4 (E): H 8.415 8.415 8.849 -0.434 RESID 6 (C): HA 5.125 5.125 4.558 0.567 RESID 7 (C): HA 4.900 4.900 4.355 0.545 RESID 8 (T): HA 4.217 4.217 4.252 -0.035 RESID 9 (S): HA 4.702 4.702 4.676 0.026 RESID 10 (I): HA 4.222 4.222 4.056 0.166 RESID 10 (I): H 7.901 7.901 8.148 -0.247 RESID 12 (S): HA 4.629 4.629 4.659 -0.030 RESID 12 (S): H 8.616 8.616 8.507 0.109 RESID 13 (L): HA 3.997 3.997 3.988 0.009 RESID 13 (L): H 8.709 8.709 8.493 0.216 RESID 14 (Y): HA 4.392 4.392 4.428 -0.036 RESID 14 (Y): H 7.742 7.742 7.505 0.237 RESID 15 (Q): HA 4.021 4.021 4.286 -0.265 RESID 15 (Q): H 7.606 7.606 7.182 0.424 RESID 16 (L): HA 4.215 4.215 4.207 0.008 RESID 16 (L): H 7.966 7.966 8.762 -0.796 RESID 17 (E): HA 4.145 4.145 3.997 0.148 RESID 17 (E): H 8.225 8.225 8.350 -0.125 RESID 18 (N): HA 4.523 4.523 4.411 0.112 RESID 18 (N): H 7.503 7.503 7.797 -0.294 RESID 19 (Y): HA 4.578 4.578 4.686 -0.108 RESID 19 (Y): H 7.996 7.996 7.605 0.391 RESID 20 (C): H 7.606 7.606 7.685 -0.079 N HA C CA CB H RESID 4 (E): ----- 0.055 ----- ----- ----- -0.434 RESID 6 (C): ----- 0.567 ----- ----- ----- ----- RESID 7 (C): ----- 0.545 ----- ----- ----- ----- RESID 8 (T): ----- -0.035 ----- ----- ----- ----- RESID 9 (S): ----- 0.026 ----- ----- ----- ----- RESID 10 (I): ----- 0.166 ----- ----- ----- -0.247 RESID 12 (S): ----- -0.030 ----- ----- ----- 0.109 RESID 13 (L): ----- 0.009 ----- ----- ----- 0.216 RESID 14 (Y): ----- -0.036 ----- ----- ----- 0.237 RESID 15 (Q): ----- -0.265 ----- ----- ----- 0.424 RESID 16 (L): ----- 0.008 ----- ----- ----- -0.796 RESID 17 (E): ----- 0.148 ----- ----- ----- -0.125 RESID 18 (N): ----- 0.112 ----- ----- ----- -0.294 RESID 19 (Y): ----- -0.108 ----- ----- ----- 0.391 RESID 20 (C): ----- ----- ----- ----- ----- -0.079 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 15 Average Difference: -0.080 +/- 0.220 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: 12 Average Difference: 0.017 +/- 0.380 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.789 -0.047 RESID 3 (V): H 8.235 8.235 8.173 0.062 RESID 4 (E): HA 4.206 4.206 4.080 0.126 RESID 4 (E): H 8.415 8.415 8.595 -0.180 RESID 6 (C): HA 5.125 5.125 4.427 0.698 RESID 7 (C): HA 4.900 4.900 4.512 0.388 RESID 8 (T): HA 4.217 4.217 4.284 -0.067 RESID 9 (S): HA 4.702 4.702 4.673 0.029 RESID 10 (I): HA 4.222 4.222 4.051 0.171 RESID 10 (I): H 7.901 7.901 8.146 -0.245 RESID 12 (S): HA 4.629 4.629 4.680 -0.051 RESID 12 (S): H 8.616 8.616 8.113 0.503 RESID 13 (L): HA 3.997 3.997 3.953 0.044 RESID 13 (L): H 8.709 8.709 8.523 0.186 RESID 14 (Y): HA 4.392 4.392 4.379 0.013 RESID 14 (Y): H 7.742 7.742 7.643 0.099 RESID 15 (Q): HA 4.021 4.021 4.222 -0.201 RESID 15 (Q): H 7.606 7.606 7.145 0.461 RESID 16 (L): HA 4.215 4.215 4.309 -0.094 RESID 16 (L): H 7.966 7.966 8.782 -0.816 RESID 17 (E): HA 4.145 4.145 4.026 0.119 RESID 17 (E): H 8.225 8.225 8.389 -0.164 RESID 18 (N): HA 4.523 4.523 4.439 0.084 RESID 18 (N): H 7.503 7.503 7.742 -0.239 RESID 19 (Y): HA 4.578 4.578 4.661 -0.083 RESID 19 (Y): H 7.996 7.996 7.554 0.442 RESID 20 (C): H 7.606 7.606 7.667 -0.061 N HA C CA CB H RESID 4 (E): ----- 0.126 ----- ----- ----- -0.180 RESID 6 (C): ----- 0.698 ----- ----- ----- ----- RESID 7 (C): ----- 0.388 ----- ----- ----- ----- RESID 8 (T): ----- -0.067 ----- ----- ----- ----- RESID 9 (S): ----- 0.029 ----- ----- ----- ----- RESID 10 (I): ----- 0.171 ----- ----- ----- -0.245 RESID 12 (S): ----- -0.051 ----- ----- ----- 0.503 RESID 13 (L): ----- 0.044 ----- ----- ----- 0.186 RESID 14 (Y): ----- 0.013 ----- ----- ----- 0.099 RESID 15 (Q): ----- -0.201 ----- ----- ----- 0.461 RESID 16 (L): ----- -0.094 ----- ----- ----- -0.816 RESID 17 (E): ----- 0.119 ----- ----- ----- -0.164 RESID 18 (N): ----- 0.084 ----- ----- ----- -0.239 RESID 19 (Y): ----- -0.083 ----- ----- ----- 0.442 RESID 20 (C): ----- ----- ----- ----- ----- -0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 15 Average Difference: -0.075 +/- 0.222 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: 0.360 ppm Count: 12 Average Difference: -0.004 +/- 0.376 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.793 -0.051 RESID 3 (V): H 8.235 8.235 7.889 0.346 RESID 4 (E): HA 4.206 4.206 4.539 -0.333 RESID 4 (E): H 8.415 8.415 7.841 0.574 RESID 6 (C): HA 5.125 5.125 4.299 0.826 RESID 7 (C): HA 4.900 4.900 4.417 0.483 RESID 8 (T): HA 4.217 4.217 4.382 -0.165 RESID 9 (S): HA 4.702 4.702 4.700 0.002 RESID 10 (I): HA 4.222 4.222 4.213 0.009 RESID 10 (I): H 7.901 7.901 8.239 -0.338 RESID 12 (S): HA 4.629 4.629 4.804 -0.175 RESID 12 (S): H 8.616 8.616 8.671 -0.055 RESID 13 (L): HA 3.997 3.997 3.946 0.051 RESID 13 (L): H 8.709 8.709 8.481 0.228 RESID 14 (Y): HA 4.392 4.392 4.364 0.028 RESID 14 (Y): H 7.742 7.742 7.538 0.204 RESID 15 (Q): HA 4.021 4.021 4.213 -0.192 RESID 15 (Q): H 7.606 7.606 7.103 0.503 RESID 16 (L): HA 4.215 4.215 4.277 -0.062 RESID 16 (L): H 7.966 7.966 8.334 -0.368 RESID 17 (E): HA 4.145 4.145 4.016 0.129 RESID 17 (E): H 8.225 8.225 8.572 -0.347 RESID 18 (N): HA 4.523 4.523 4.420 0.103 RESID 18 (N): H 7.503 7.503 7.726 -0.223 RESID 19 (Y): HA 4.578 4.578 4.673 -0.095 RESID 19 (Y): H 7.996 7.996 7.529 0.467 RESID 20 (C): H 7.606 7.606 7.715 -0.109 N HA C CA CB H RESID 4 (E): ----- -0.333 ----- ----- ----- 0.574 RESID 6 (C): ----- 0.826 ----- ----- ----- ----- RESID 7 (C): ----- 0.483 ----- ----- ----- ----- RESID 8 (T): ----- -0.165 ----- ----- ----- ----- RESID 9 (S): ----- 0.002 ----- ----- ----- ----- RESID 10 (I): ----- 0.009 ----- ----- ----- -0.338 RESID 12 (S): ----- -0.175 ----- ----- ----- -0.055 RESID 13 (L): ----- 0.051 ----- ----- ----- 0.228 RESID 14 (Y): ----- 0.028 ----- ----- ----- 0.204 RESID 15 (Q): ----- -0.192 ----- ----- ----- 0.503 RESID 16 (L): ----- -0.062 ----- ----- ----- -0.368 RESID 17 (E): ----- 0.129 ----- ----- ----- -0.347 RESID 18 (N): ----- 0.103 ----- ----- ----- -0.223 RESID 19 (Y): ----- -0.095 ----- ----- ----- 0.467 RESID 20 (C): ----- ----- ----- ----- ----- -0.109 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 15 Average Difference: -0.037 +/- 0.286 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: 0.347 ppm Count: 12 Average Difference: -0.074 +/- 0.354 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.766 -0.024 RESID 3 (V): H 8.235 8.235 7.970 0.265 RESID 4 (E): HA 4.206 4.206 4.210 -0.004 RESID 4 (E): H 8.415 8.415 8.102 0.313 RESID 6 (C): HA 5.125 5.125 4.555 0.570 RESID 7 (C): HA 4.900 4.900 4.460 0.440 RESID 8 (T): HA 4.217 4.217 4.411 -0.194 RESID 9 (S): HA 4.702 4.702 4.713 -0.011 RESID 10 (I): HA 4.222 4.222 4.059 0.163 RESID 10 (I): H 7.901 7.901 8.179 -0.278 RESID 12 (S): HA 4.629 4.629 4.562 0.067 RESID 12 (S): H 8.616 8.616 8.018 0.598 RESID 13 (L): HA 3.997 3.997 3.939 0.058 RESID 13 (L): H 8.709 8.709 8.402 0.307 RESID 14 (Y): HA 4.392 4.392 4.390 0.002 RESID 14 (Y): H 7.742 7.742 7.483 0.259 RESID 15 (Q): HA 4.021 4.021 4.249 -0.228 RESID 15 (Q): H 7.606 7.606 7.354 0.252 RESID 16 (L): HA 4.215 4.215 4.319 -0.104 RESID 16 (L): H 7.966 7.966 8.615 -0.649 RESID 17 (E): HA 4.145 4.145 3.989 0.156 RESID 17 (E): H 8.225 8.225 8.787 -0.562 RESID 18 (N): HA 4.523 4.523 4.413 0.110 RESID 18 (N): H 7.503 7.503 7.719 -0.216 RESID 19 (Y): HA 4.578 4.578 4.662 -0.084 RESID 19 (Y): H 7.996 7.996 7.431 0.565 RESID 20 (C): H 7.606 7.606 7.705 -0.099 N HA C CA CB H RESID 4 (E): ----- -0.004 ----- ----- ----- 0.313 RESID 6 (C): ----- 0.570 ----- ----- ----- ----- RESID 7 (C): ----- 0.440 ----- ----- ----- ----- RESID 8 (T): ----- -0.194 ----- ----- ----- ----- RESID 9 (S): ----- -0.011 ----- ----- ----- ----- RESID 10 (I): ----- 0.163 ----- ----- ----- -0.278 RESID 12 (S): ----- 0.067 ----- ----- ----- 0.598 RESID 13 (L): ----- 0.058 ----- ----- ----- 0.307 RESID 14 (Y): ----- 0.002 ----- ----- ----- 0.259 RESID 15 (Q): ----- -0.228 ----- ----- ----- 0.252 RESID 16 (L): ----- -0.104 ----- ----- ----- -0.649 RESID 17 (E): ----- 0.156 ----- ----- ----- -0.562 RESID 18 (N): ----- 0.110 ----- ----- ----- -0.216 RESID 19 (Y): ----- -0.084 ----- ----- ----- 0.565 RESID 20 (C): ----- ----- ----- ----- ----- -0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 15 Average Difference: -0.061 +/- 0.214 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: 0.402 ppm Count: 12 Average Difference: -0.063 +/- 0.415 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.754 -0.012 RESID 3 (V): H 8.235 8.235 7.935 0.300 RESID 4 (E): HA 4.206 4.206 4.066 0.140 RESID 4 (E): H 8.415 8.415 8.857 -0.442 RESID 6 (C): HA 5.125 5.125 4.689 0.436 RESID 7 (C): HA 4.900 4.900 4.383 0.517 RESID 8 (T): HA 4.217 4.217 4.444 -0.227 RESID 9 (S): HA 4.702 4.702 4.734 -0.032 RESID 10 (I): HA 4.222 4.222 4.049 0.173 RESID 10 (I): H 7.901 7.901 8.252 -0.351 RESID 12 (S): HA 4.629 4.629 4.650 -0.021 RESID 12 (S): H 8.616 8.616 7.964 0.652 RESID 13 (L): HA 3.997 3.997 3.975 0.022 RESID 13 (L): H 8.709 8.709 8.529 0.180 RESID 14 (Y): HA 4.392 4.392 4.382 0.010 RESID 14 (Y): H 7.742 7.742 7.574 0.168 RESID 15 (Q): HA 4.021 4.021 4.238 -0.217 RESID 15 (Q): H 7.606 7.606 7.194 0.412 RESID 16 (L): HA 4.215 4.215 4.244 -0.029 RESID 16 (L): H 7.966 7.966 8.721 -0.755 RESID 17 (E): HA 4.145 4.145 4.000 0.145 RESID 17 (E): H 8.225 8.225 8.433 -0.208 RESID 18 (N): HA 4.523 4.523 4.422 0.101 RESID 18 (N): H 7.503 7.503 7.718 -0.215 RESID 19 (Y): HA 4.578 4.578 4.655 -0.077 RESID 19 (Y): H 7.996 7.996 7.486 0.510 RESID 20 (C): H 7.606 7.606 7.685 -0.079 N HA C CA CB H RESID 4 (E): ----- 0.140 ----- ----- ----- -0.442 RESID 6 (C): ----- 0.436 ----- ----- ----- ----- RESID 7 (C): ----- 0.517 ----- ----- ----- ----- RESID 8 (T): ----- -0.227 ----- ----- ----- ----- RESID 9 (S): ----- -0.032 ----- ----- ----- ----- RESID 10 (I): ----- 0.173 ----- ----- ----- -0.351 RESID 12 (S): ----- -0.021 ----- ----- ----- 0.652 RESID 13 (L): ----- 0.022 ----- ----- ----- 0.180 RESID 14 (Y): ----- 0.010 ----- ----- ----- 0.168 RESID 15 (Q): ----- -0.217 ----- ----- ----- 0.412 RESID 16 (L): ----- -0.029 ----- ----- ----- -0.755 RESID 17 (E): ----- 0.145 ----- ----- ----- -0.208 RESID 18 (N): ----- 0.101 ----- ----- ----- -0.215 RESID 19 (Y): ----- -0.077 ----- ----- ----- 0.510 RESID 20 (C): ----- ----- ----- ----- ----- -0.079 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 15 Average Difference: -0.062 +/- 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: 0.407 ppm Count: 12 Average Difference: -0.014 +/- 0.425 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.839 -0.097 RESID 3 (V): H 8.235 8.235 7.876 0.359 RESID 4 (E): HA 4.206 4.206 3.961 0.245 RESID 4 (E): H 8.415 8.415 8.736 -0.321 RESID 6 (C): HA 5.125 5.125 4.708 0.417 RESID 7 (C): HA 4.900 4.900 4.406 0.494 RESID 8 (T): HA 4.217 4.217 4.445 -0.228 RESID 9 (S): HA 4.702 4.702 4.741 -0.039 RESID 10 (I): HA 4.222 4.222 4.036 0.186 RESID 10 (I): H 7.901 7.901 8.220 -0.319 RESID 12 (S): HA 4.629 4.629 4.723 -0.094 RESID 12 (S): H 8.616 8.616 9.055 -0.439 RESID 13 (L): HA 3.997 3.997 3.998 -0.001 RESID 13 (L): H 8.709 8.709 8.523 0.186 RESID 14 (Y): HA 4.392 4.392 4.375 0.017 RESID 14 (Y): H 7.742 7.742 7.566 0.176 RESID 15 (Q): HA 4.021 4.021 4.215 -0.194 RESID 15 (Q): H 7.606 7.606 7.113 0.493 RESID 16 (L): HA 4.215 4.215 4.250 -0.035 RESID 16 (L): H 7.966 7.966 8.544 -0.578 RESID 17 (E): HA 4.145 4.145 3.993 0.152 RESID 17 (E): H 8.225 8.225 8.562 -0.337 RESID 18 (N): HA 4.523 4.523 4.372 0.151 RESID 18 (N): H 7.503 7.503 7.688 -0.185 RESID 19 (Y): HA 4.578 4.578 4.619 -0.041 RESID 19 (Y): H 7.996 7.996 7.341 0.655 RESID 20 (C): H 7.606 7.606 7.692 -0.086 N HA C CA CB H RESID 4 (E): ----- 0.245 ----- ----- ----- -0.321 RESID 6 (C): ----- 0.417 ----- ----- ----- ----- RESID 7 (C): ----- 0.494 ----- ----- ----- ----- RESID 8 (T): ----- -0.228 ----- ----- ----- ----- RESID 9 (S): ----- -0.039 ----- ----- ----- ----- RESID 10 (I): ----- 0.186 ----- ----- ----- -0.319 RESID 12 (S): ----- -0.094 ----- ----- ----- -0.439 RESID 13 (L): ----- -0.001 ----- ----- ----- 0.186 RESID 14 (Y): ----- 0.017 ----- ----- ----- 0.176 RESID 15 (Q): ----- -0.194 ----- ----- ----- 0.493 RESID 16 (L): ----- -0.035 ----- ----- ----- -0.578 RESID 17 (E): ----- 0.152 ----- ----- ----- -0.337 RESID 18 (N): ----- 0.151 ----- ----- ----- -0.185 RESID 19 (Y): ----- -0.041 ----- ----- ----- 0.655 RESID 20 (C): ----- ----- ----- ----- ----- -0.086 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 15 Average Difference: -0.062 +/- 0.209 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: 0.382 ppm Count: 12 Average Difference: 0.033 +/- 0.398 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.706 0.036 RESID 3 (V): H 8.235 8.235 8.117 0.117 RESID 4 (E): HA 4.206 4.206 4.119 0.087 RESID 4 (E): H 8.415 8.415 8.917 -0.502 RESID 6 (C): HA 5.125 5.125 4.396 0.729 RESID 7 (C): HA 4.900 4.900 4.389 0.511 RESID 8 (T): HA 4.217 4.217 4.268 -0.051 RESID 9 (S): HA 4.702 4.702 4.650 0.052 RESID 10 (I): HA 4.222 4.222 4.157 0.065 RESID 10 (I): H 7.901 7.901 8.163 -0.262 RESID 12 (S): HA 4.629 4.629 4.714 -0.085 RESID 12 (S): H 8.616 8.616 7.978 0.638 RESID 13 (L): HA 3.997 3.997 3.928 0.069 RESID 13 (L): H 8.709 8.709 8.506 0.203 RESID 14 (Y): HA 4.392 4.392 4.405 -0.013 RESID 14 (Y): H 7.742 7.742 7.490 0.252 RESID 15 (Q): HA 4.021 4.021 4.313 -0.292 RESID 15 (Q): H 7.606 7.606 7.312 0.294 RESID 16 (L): HA 4.215 4.215 4.256 -0.041 RESID 16 (L): H 7.966 7.966 8.679 -0.713 RESID 17 (E): HA 4.145 4.145 4.020 0.125 RESID 17 (E): H 8.225 8.225 8.508 -0.283 RESID 18 (N): HA 4.523 4.523 4.430 0.093 RESID 18 (N): H 7.503 7.503 7.739 -0.236 RESID 19 (Y): HA 4.578 4.578 4.653 -0.075 RESID 19 (Y): H 7.996 7.996 7.512 0.484 RESID 20 (C): H 7.606 7.606 7.632 -0.026 N HA C CA CB H RESID 4 (E): ----- 0.087 ----- ----- ----- -0.502 RESID 6 (C): ----- 0.729 ----- ----- ----- ----- RESID 7 (C): ----- 0.511 ----- ----- ----- ----- RESID 8 (T): ----- -0.051 ----- ----- ----- ----- RESID 9 (S): ----- 0.052 ----- ----- ----- ----- RESID 10 (I): ----- 0.065 ----- ----- ----- -0.262 RESID 12 (S): ----- -0.085 ----- ----- ----- 0.638 RESID 13 (L): ----- 0.069 ----- ----- ----- 0.203 RESID 14 (Y): ----- -0.013 ----- ----- ----- 0.252 RESID 15 (Q): ----- -0.292 ----- ----- ----- 0.294 RESID 16 (L): ----- -0.041 ----- ----- ----- -0.713 RESID 17 (E): ----- 0.125 ----- ----- ----- -0.283 RESID 18 (N): ----- 0.093 ----- ----- ----- -0.236 RESID 19 (Y): ----- -0.075 ----- ----- ----- 0.484 RESID 20 (C): ----- ----- ----- ----- ----- -0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 15 Average Difference: -0.081 +/- 0.245 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: 0.389 ppm Count: 12 Average Difference: 0.003 +/- 0.406 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.821 -0.079 RESID 3 (V): H 8.235 8.235 7.814 0.421 RESID 4 (E): HA 4.206 4.206 4.146 0.060 RESID 4 (E): H 8.415 8.415 8.655 -0.240 RESID 6 (C): HA 5.125 5.125 4.724 0.401 RESID 7 (C): HA 4.900 4.900 4.614 0.286 RESID 8 (T): HA 4.217 4.217 4.362 -0.145 RESID 9 (S): HA 4.702 4.702 4.628 0.074 RESID 10 (I): HA 4.222 4.222 4.097 0.125 RESID 10 (I): H 7.901 7.901 8.590 -0.689 RESID 12 (S): HA 4.629 4.629 3.956 0.673 RESID 12 (S): H 8.616 8.616 7.876 0.740 RESID 13 (L): HA 3.997 3.997 3.938 0.059 RESID 13 (L): H 8.709 8.709 8.540 0.169 RESID 14 (Y): HA 4.392 4.392 4.358 0.034 RESID 14 (Y): H 7.742 7.742 7.388 0.354 RESID 15 (Q): HA 4.021 4.021 4.235 -0.214 RESID 15 (Q): H 7.606 7.606 7.173 0.433 RESID 16 (L): HA 4.215 4.215 4.294 -0.079 RESID 16 (L): H 7.966 7.966 8.600 -0.634 RESID 17 (E): HA 4.145 4.145 4.021 0.124 RESID 17 (E): H 8.225 8.225 8.720 -0.495 RESID 18 (N): HA 4.523 4.523 4.393 0.130 RESID 18 (N): H 7.503 7.503 7.752 -0.249 RESID 19 (Y): HA 4.578 4.578 4.577 0.001 RESID 19 (Y): H 7.996 7.996 7.355 0.641 RESID 20 (C): H 7.606 7.606 7.710 -0.104 N HA C CA CB H RESID 4 (E): ----- 0.060 ----- ----- ----- -0.240 RESID 6 (C): ----- 0.401 ----- ----- ----- ----- RESID 7 (C): ----- 0.286 ----- ----- ----- ----- RESID 8 (T): ----- -0.145 ----- ----- ----- ----- RESID 9 (S): ----- 0.074 ----- ----- ----- ----- RESID 10 (I): ----- 0.125 ----- ----- ----- -0.689 RESID 12 (S): ----- 0.673 ----- ----- ----- 0.740 RESID 13 (L): ----- 0.059 ----- ----- ----- 0.169 RESID 14 (Y): ----- 0.034 ----- ----- ----- 0.354 RESID 15 (Q): ----- -0.214 ----- ----- ----- 0.433 RESID 16 (L): ----- -0.079 ----- ----- ----- -0.634 RESID 17 (E): ----- 0.124 ----- ----- ----- -0.495 RESID 18 (N): ----- 0.130 ----- ----- ----- -0.249 RESID 19 (Y): ----- 0.001 ----- ----- ----- 0.641 RESID 20 (C): ----- ----- ----- ----- ----- -0.104 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 15 Average Difference: -0.097 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 12 Average Difference: -0.029 +/- 0.497 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.615 0.127 RESID 3 (V): H 8.235 8.235 8.164 0.071 RESID 4 (E): HA 4.206 4.206 4.007 0.199 RESID 4 (E): H 8.415 8.415 8.073 0.342 RESID 6 (C): HA 5.125 5.125 4.755 0.370 RESID 7 (C): HA 4.900 4.900 4.369 0.531 RESID 8 (T): HA 4.217 4.217 4.370 -0.153 RESID 9 (S): HA 4.702 4.702 4.758 -0.056 RESID 10 (I): HA 4.222 4.222 4.083 0.139 RESID 10 (I): H 7.901 7.901 8.292 -0.391 RESID 12 (S): HA 4.629 4.629 4.655 -0.026 RESID 12 (S): H 8.616 8.616 7.915 0.701 RESID 13 (L): HA 3.997 3.997 3.895 0.102 RESID 13 (L): H 8.709 8.709 8.551 0.158 RESID 14 (Y): HA 4.392 4.392 4.353 0.039 RESID 14 (Y): H 7.742 7.742 7.510 0.232 RESID 15 (Q): HA 4.021 4.021 4.248 -0.227 RESID 15 (Q): H 7.606 7.606 7.357 0.249 RESID 16 (L): HA 4.215 4.215 4.246 -0.031 RESID 16 (L): H 7.966 7.966 8.620 -0.654 RESID 17 (E): HA 4.145 4.145 3.993 0.152 RESID 17 (E): H 8.225 8.225 8.515 -0.290 RESID 18 (N): HA 4.523 4.523 4.429 0.094 RESID 18 (N): H 7.503 7.503 7.719 -0.216 RESID 19 (Y): HA 4.578 4.578 4.665 -0.087 RESID 19 (Y): H 7.996 7.996 7.520 0.476 RESID 20 (C): H 7.606 7.606 7.668 -0.062 N HA C CA CB H RESID 4 (E): ----- 0.199 ----- ----- ----- 0.342 RESID 6 (C): ----- 0.370 ----- ----- ----- ----- RESID 7 (C): ----- 0.531 ----- ----- ----- ----- RESID 8 (T): ----- -0.153 ----- ----- ----- ----- RESID 9 (S): ----- -0.056 ----- ----- ----- ----- RESID 10 (I): ----- 0.139 ----- ----- ----- -0.391 RESID 12 (S): ----- -0.026 ----- ----- ----- 0.701 RESID 13 (L): ----- 0.102 ----- ----- ----- 0.158 RESID 14 (Y): ----- 0.039 ----- ----- ----- 0.232 RESID 15 (Q): ----- -0.227 ----- ----- ----- 0.249 RESID 16 (L): ----- -0.031 ----- ----- ----- -0.654 RESID 17 (E): ----- 0.152 ----- ----- ----- -0.290 RESID 18 (N): ----- 0.094 ----- ----- ----- -0.216 RESID 19 (Y): ----- -0.087 ----- ----- ----- 0.476 RESID 20 (C): ----- ----- ----- ----- ----- -0.062 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 15 Average Difference: -0.078 +/- 0.195 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: 0.376 ppm Count: 12 Average Difference: -0.051 +/- 0.389 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.646 0.096 RESID 3 (V): H 8.235 8.235 8.026 0.209 RESID 4 (E): HA 4.206 4.206 4.132 0.074 RESID 4 (E): H 8.415 8.415 7.867 0.548 RESID 6 (C): HA 5.125 5.125 4.668 0.457 RESID 7 (C): HA 4.900 4.900 4.624 0.276 RESID 8 (T): HA 4.217 4.217 4.851 -0.634 RESID 9 (S): HA 4.702 4.702 4.545 0.157 RESID 10 (I): HA 4.222 4.222 4.070 0.152 RESID 10 (I): H 7.901 7.901 8.250 -0.349 RESID 12 (S): HA 4.629 4.629 4.673 -0.044 RESID 12 (S): H 8.616 8.616 8.117 0.499 RESID 13 (L): HA 3.997 3.997 3.963 0.034 RESID 13 (L): H 8.709 8.709 8.530 0.179 RESID 14 (Y): HA 4.392 4.392 4.422 -0.030 RESID 14 (Y): H 7.742 7.742 7.478 0.264 RESID 15 (Q): HA 4.021 4.021 4.353 -0.332 RESID 15 (Q): H 7.606 7.606 7.279 0.327 RESID 16 (L): HA 4.215 4.215 4.211 0.004 RESID 16 (L): H 7.966 7.966 8.682 -0.716 RESID 17 (E): HA 4.145 4.145 4.048 0.097 RESID 17 (E): H 8.225 8.225 8.304 -0.079 RESID 18 (N): HA 4.523 4.523 4.475 0.048 RESID 18 (N): H 7.503 7.503 7.960 -0.457 RESID 19 (Y): HA 4.578 4.578 4.634 -0.056 RESID 19 (Y): H 7.996 7.996 7.563 0.433 RESID 20 (C): H 7.606 7.606 7.687 -0.081 N HA C CA CB H RESID 4 (E): ----- 0.074 ----- ----- ----- 0.548 RESID 6 (C): ----- 0.457 ----- ----- ----- ----- RESID 7 (C): ----- 0.276 ----- ----- ----- ----- RESID 8 (T): ----- -0.634 ----- ----- ----- ----- RESID 9 (S): ----- 0.157 ----- ----- ----- ----- RESID 10 (I): ----- 0.152 ----- ----- ----- -0.349 RESID 12 (S): ----- -0.044 ----- ----- ----- 0.499 RESID 13 (L): ----- 0.034 ----- ----- ----- 0.179 RESID 14 (Y): ----- -0.030 ----- ----- ----- 0.264 RESID 15 (Q): ----- -0.332 ----- ----- ----- 0.327 RESID 16 (L): ----- 0.004 ----- ----- ----- -0.716 RESID 17 (E): ----- 0.097 ----- ----- ----- -0.079 RESID 18 (N): ----- 0.048 ----- ----- ----- -0.457 RESID 19 (Y): ----- -0.056 ----- ----- ----- 0.433 RESID 20 (C): ----- ----- ----- ----- ----- -0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 15 Average Difference: -0.020 +/- 0.250 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: -0.065 +/- 0.404 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.694 0.048 RESID 3 (V): H 8.235 8.235 7.947 0.288 RESID 4 (E): HA 4.206 4.206 4.272 -0.066 RESID 4 (E): H 8.415 8.415 7.862 0.553 RESID 6 (C): HA 5.125 5.125 4.880 0.245 RESID 7 (C): HA 4.900 4.900 4.347 0.553 RESID 8 (T): HA 4.217 4.217 4.356 -0.139 RESID 9 (S): HA 4.702 4.702 4.695 0.007 RESID 10 (I): HA 4.222 4.222 4.040 0.182 RESID 10 (I): H 7.901 7.901 8.188 -0.287 RESID 12 (S): HA 4.629 4.629 4.640 -0.011 RESID 12 (S): H 8.616 8.616 7.985 0.631 RESID 13 (L): HA 3.997 3.997 3.974 0.023 RESID 13 (L): H 8.709 8.709 8.491 0.218 RESID 14 (Y): HA 4.392 4.392 4.426 -0.034 RESID 14 (Y): H 7.742 7.742 7.483 0.259 RESID 15 (Q): HA 4.021 4.021 4.254 -0.233 RESID 15 (Q): H 7.606 7.606 7.211 0.395 RESID 16 (L): HA 4.215 4.215 4.229 -0.014 RESID 16 (L): H 7.966 7.966 8.623 -0.657 RESID 17 (E): HA 4.145 4.145 3.971 0.174 RESID 17 (E): H 8.225 8.225 8.619 -0.394 RESID 18 (N): HA 4.523 4.523 4.385 0.138 RESID 18 (N): H 7.503 7.503 7.672 -0.169 RESID 19 (Y): HA 4.578 4.578 4.667 -0.089 RESID 19 (Y): H 7.996 7.996 7.435 0.561 RESID 20 (C): H 7.606 7.606 7.754 -0.148 N HA C CA CB H RESID 4 (E): ----- -0.066 ----- ----- ----- 0.553 RESID 6 (C): ----- 0.245 ----- ----- ----- ----- RESID 7 (C): ----- 0.553 ----- ----- ----- ----- RESID 8 (T): ----- -0.139 ----- ----- ----- ----- RESID 9 (S): ----- 0.007 ----- ----- ----- ----- RESID 10 (I): ----- 0.182 ----- ----- ----- -0.287 RESID 12 (S): ----- -0.011 ----- ----- ----- 0.631 RESID 13 (L): ----- 0.023 ----- ----- ----- 0.218 RESID 14 (Y): ----- -0.034 ----- ----- ----- 0.259 RESID 15 (Q): ----- -0.233 ----- ----- ----- 0.395 RESID 16 (L): ----- -0.014 ----- ----- ----- -0.657 RESID 17 (E): ----- 0.174 ----- ----- ----- -0.394 RESID 18 (N): ----- 0.138 ----- ----- ----- -0.169 RESID 19 (Y): ----- -0.089 ----- ----- ----- 0.561 RESID 20 (C): ----- ----- ----- ----- ----- -0.148 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: -0.052 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 12 Average Difference: -0.104 +/- 0.422 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.561 0.181 RESID 3 (V): H 8.235 8.235 7.966 0.269 RESID 4 (E): HA 4.206 4.206 4.073 0.133 RESID 4 (E): H 8.415 8.415 7.888 0.527 RESID 6 (C): HA 5.125 5.125 4.609 0.516 RESID 7 (C): HA 4.900 4.900 4.741 0.159 RESID 8 (T): HA 4.217 4.217 4.906 -0.689 RESID 9 (S): HA 4.702 4.702 4.566 0.136 RESID 10 (I): HA 4.222 4.222 4.105 0.117 RESID 10 (I): H 7.901 7.901 8.452 -0.551 RESID 12 (S): HA 4.629 4.629 4.677 -0.048 RESID 12 (S): H 8.616 8.616 7.989 0.627 RESID 13 (L): HA 3.997 3.997 3.984 0.013 RESID 13 (L): H 8.709 8.709 8.506 0.203 RESID 14 (Y): HA 4.392 4.392 4.405 -0.013 RESID 14 (Y): H 7.742 7.742 7.535 0.207 RESID 15 (Q): HA 4.021 4.021 4.326 -0.305 RESID 15 (Q): H 7.606 7.606 7.226 0.380 RESID 16 (L): HA 4.215 4.215 4.269 -0.054 RESID 16 (L): H 7.966 7.966 8.669 -0.703 RESID 17 (E): HA 4.145 4.145 3.996 0.149 RESID 17 (E): H 8.225 8.225 8.701 -0.476 RESID 18 (N): HA 4.523 4.523 4.426 0.097 RESID 18 (N): H 7.503 7.503 7.730 -0.227 RESID 19 (Y): HA 4.578 4.578 4.642 -0.064 RESID 19 (Y): H 7.996 7.996 7.484 0.512 RESID 20 (C): H 7.606 7.606 7.724 -0.118 N HA C CA CB H RESID 4 (E): ----- 0.133 ----- ----- ----- 0.527 RESID 6 (C): ----- 0.516 ----- ----- ----- ----- RESID 7 (C): ----- 0.159 ----- ----- ----- ----- RESID 8 (T): ----- -0.689 ----- ----- ----- ----- RESID 9 (S): ----- 0.136 ----- ----- ----- ----- RESID 10 (I): ----- 0.117 ----- ----- ----- -0.551 RESID 12 (S): ----- -0.048 ----- ----- ----- 0.627 RESID 13 (L): ----- 0.013 ----- ----- ----- 0.203 RESID 14 (Y): ----- -0.013 ----- ----- ----- 0.207 RESID 15 (Q): ----- -0.305 ----- ----- ----- 0.380 RESID 16 (L): ----- -0.054 ----- ----- ----- -0.703 RESID 17 (E): ----- 0.149 ----- ----- ----- -0.476 RESID 18 (N): ----- 0.097 ----- ----- ----- -0.227 RESID 19 (Y): ----- -0.064 ----- ----- ----- 0.512 RESID 20 (C): ----- ----- ----- ----- ----- -0.118 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: -0.022 +/- 0.264 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: 0.440 ppm Count: 12 Average Difference: -0.054 +/- 0.456 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.718 0.024 RESID 3 (V): H 8.235 8.235 8.031 0.204 RESID 4 (E): HA 4.206 4.206 4.092 0.114 RESID 4 (E): H 8.415 8.415 7.699 0.716 RESID 6 (C): HA 5.125 5.125 4.617 0.508 RESID 7 (C): HA 4.900 4.900 4.311 0.589 RESID 8 (T): HA 4.217 4.217 4.416 -0.199 RESID 9 (S): HA 4.702 4.702 4.747 -0.045 RESID 10 (I): HA 4.222 4.222 3.956 0.266 RESID 10 (I): H 7.901 7.901 8.387 -0.486 RESID 12 (S): HA 4.629 4.629 4.165 0.464 RESID 12 (S): H 8.616 8.616 7.942 0.674 RESID 13 (L): HA 3.997 3.997 4.008 -0.011 RESID 13 (L): H 8.709 8.709 8.256 0.453 RESID 14 (Y): HA 4.392 4.392 4.408 -0.016 RESID 14 (Y): H 7.742 7.742 7.542 0.200 RESID 15 (Q): HA 4.021 4.021 4.325 -0.304 RESID 15 (Q): H 7.606 7.606 7.250 0.356 RESID 16 (L): HA 4.215 4.215 4.230 -0.015 RESID 16 (L): H 7.966 7.966 8.681 -0.715 RESID 17 (E): HA 4.145 4.145 3.989 0.156 RESID 17 (E): H 8.225 8.225 8.540 -0.315 RESID 18 (N): HA 4.523 4.523 4.390 0.133 RESID 18 (N): H 7.503 7.503 7.827 -0.324 RESID 19 (Y): HA 4.578 4.578 4.661 -0.083 RESID 19 (Y): H 7.996 7.996 7.386 0.610 RESID 20 (C): H 7.606 7.606 7.708 -0.102 N HA C CA CB H RESID 4 (E): ----- 0.114 ----- ----- ----- 0.716 RESID 6 (C): ----- 0.508 ----- ----- ----- ----- RESID 7 (C): ----- 0.589 ----- ----- ----- ----- RESID 8 (T): ----- -0.199 ----- ----- ----- ----- RESID 9 (S): ----- -0.045 ----- ----- ----- ----- RESID 10 (I): ----- 0.266 ----- ----- ----- -0.486 RESID 12 (S): ----- 0.464 ----- ----- ----- 0.674 RESID 13 (L): ----- -0.011 ----- ----- ----- 0.453 RESID 14 (Y): ----- -0.016 ----- ----- ----- 0.200 RESID 15 (Q): ----- -0.304 ----- ----- ----- 0.356 RESID 16 (L): ----- -0.015 ----- ----- ----- -0.715 RESID 17 (E): ----- 0.156 ----- ----- ----- -0.315 RESID 18 (N): ----- 0.133 ----- ----- ----- -0.324 RESID 19 (Y): ----- -0.083 ----- ----- ----- 0.610 RESID 20 (C): ----- ----- ----- ----- ----- -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: 0.269 ppm Count: 15 Average Difference: -0.105 +/- 0.257 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: 0.476 ppm Count: 12 Average Difference: -0.106 +/- 0.484 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.808 -0.066 RESID 3 (V): H 8.235 8.235 7.932 0.303 RESID 4 (E): HA 4.206 4.206 4.194 0.012 RESID 4 (E): H 8.415 8.415 8.879 -0.464 RESID 6 (C): HA 5.125 5.125 4.488 0.637 RESID 7 (C): HA 4.900 4.900 4.348 0.552 RESID 8 (T): HA 4.217 4.217 4.285 -0.068 RESID 9 (S): HA 4.702 4.702 4.694 0.008 RESID 10 (I): HA 4.222 4.222 4.065 0.157 RESID 10 (I): H 7.901 7.901 8.234 -0.333 RESID 12 (S): HA 4.629 4.629 4.653 -0.024 RESID 12 (S): H 8.616 8.616 8.558 0.058 RESID 13 (L): HA 3.997 3.997 4.009 -0.012 RESID 13 (L): H 8.709 8.709 8.535 0.174 RESID 14 (Y): HA 4.392 4.392 4.320 0.072 RESID 14 (Y): H 7.742 7.742 7.737 0.005 RESID 15 (Q): HA 4.021 4.021 4.081 -0.060 RESID 15 (Q): H 7.606 7.606 7.004 0.602 RESID 16 (L): HA 4.215 4.215 4.234 -0.019 RESID 16 (L): H 7.966 7.966 8.568 -0.602 RESID 17 (E): HA 4.145 4.145 4.004 0.141 RESID 17 (E): H 8.225 8.225 8.551 -0.326 RESID 18 (N): HA 4.523 4.523 4.429 0.094 RESID 18 (N): H 7.503 7.503 7.684 -0.181 RESID 19 (Y): HA 4.578 4.578 4.672 -0.094 RESID 19 (Y): H 7.996 7.996 7.484 0.512 RESID 20 (C): H 7.606 7.606 7.694 -0.088 N HA C CA CB H RESID 4 (E): ----- 0.012 ----- ----- ----- -0.464 RESID 6 (C): ----- 0.637 ----- ----- ----- ----- RESID 7 (C): ----- 0.552 ----- ----- ----- ----- RESID 8 (T): ----- -0.068 ----- ----- ----- ----- RESID 9 (S): ----- 0.008 ----- ----- ----- ----- RESID 10 (I): ----- 0.157 ----- ----- ----- -0.333 RESID 12 (S): ----- -0.024 ----- ----- ----- 0.058 RESID 13 (L): ----- -0.012 ----- ----- ----- 0.174 RESID 14 (Y): ----- 0.072 ----- ----- ----- 0.005 RESID 15 (Q): ----- -0.060 ----- ----- ----- 0.602 RESID 16 (L): ----- -0.019 ----- ----- ----- -0.602 RESID 17 (E): ----- 0.141 ----- ----- ----- -0.326 RESID 18 (N): ----- 0.094 ----- ----- ----- -0.181 RESID 19 (Y): ----- -0.094 ----- ----- ----- 0.512 RESID 20 (C): ----- ----- ----- ----- ----- -0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 15 Average Difference: -0.089 +/- 0.219 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: 12 Average Difference: 0.028 +/- 0.379 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.844 -0.102 RESID 3 (V): H 8.235 8.235 7.887 0.348 RESID 4 (E): HA 4.206 4.206 4.127 0.079 RESID 4 (E): H 8.415 8.415 8.910 -0.495 RESID 6 (C): HA 5.125 5.125 4.444 0.681 RESID 7 (C): HA 4.900 4.900 4.369 0.531 RESID 8 (T): HA 4.217 4.217 4.332 -0.115 RESID 9 (S): HA 4.702 4.702 4.674 0.028 RESID 10 (I): HA 4.222 4.222 4.096 0.126 RESID 10 (I): H 7.901 7.901 8.222 -0.321 RESID 12 (S): HA 4.629 4.629 4.814 -0.185 RESID 12 (S): H 8.616 8.616 8.845 -0.228 RESID 13 (L): HA 3.997 3.997 3.965 0.032 RESID 13 (L): H 8.709 8.709 8.529 0.180 RESID 14 (Y): HA 4.392 4.392 4.374 0.018 RESID 14 (Y): H 7.742 7.742 7.535 0.207 RESID 15 (Q): HA 4.021 4.021 4.226 -0.205 RESID 15 (Q): H 7.606 7.606 7.276 0.330 RESID 16 (L): HA 4.215 4.215 4.234 -0.019 RESID 16 (L): H 7.966 7.966 8.575 -0.609 RESID 17 (E): HA 4.145 4.145 3.985 0.160 RESID 17 (E): H 8.225 8.225 8.405 -0.180 RESID 18 (N): HA 4.523 4.523 4.410 0.113 RESID 18 (N): H 7.503 7.503 7.751 -0.248 RESID 19 (Y): HA 4.578 4.578 4.676 -0.098 RESID 19 (Y): H 7.996 7.996 7.423 0.573 RESID 20 (C): H 7.606 7.606 7.649 -0.043 N HA C CA CB H RESID 4 (E): ----- 0.079 ----- ----- ----- -0.495 RESID 6 (C): ----- 0.681 ----- ----- ----- ----- RESID 7 (C): ----- 0.531 ----- ----- ----- ----- RESID 8 (T): ----- -0.115 ----- ----- ----- ----- RESID 9 (S): ----- 0.028 ----- ----- ----- ----- RESID 10 (I): ----- 0.126 ----- ----- ----- -0.321 RESID 12 (S): ----- -0.185 ----- ----- ----- -0.228 RESID 13 (L): ----- 0.032 ----- ----- ----- 0.180 RESID 14 (Y): ----- 0.018 ----- ----- ----- 0.207 RESID 15 (Q): ----- -0.205 ----- ----- ----- 0.330 RESID 16 (L): ----- -0.019 ----- ----- ----- -0.609 RESID 17 (E): ----- 0.160 ----- ----- ----- -0.180 RESID 18 (N): ----- 0.113 ----- ----- ----- -0.248 RESID 19 (Y): ----- -0.098 ----- ----- ----- 0.573 RESID 20 (C): ----- ----- ----- ----- ----- -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: 0.247 ppm Count: 15 Average Difference: -0.070 +/- 0.246 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: 0.354 ppm Count: 12 Average Difference: 0.041 +/- 0.367 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.689 0.053 RESID 3 (V): H 8.235 8.235 8.275 -0.040 RESID 4 (E): HA 4.206 4.206 4.049 0.157 RESID 4 (E): H 8.415 8.415 8.832 -0.417 RESID 6 (C): HA 5.125 5.125 4.722 0.403 RESID 7 (C): HA 4.900 4.900 4.333 0.567 RESID 8 (T): HA 4.217 4.217 4.454 -0.237 RESID 9 (S): HA 4.702 4.702 4.753 -0.051 RESID 10 (I): HA 4.222 4.222 4.086 0.136 RESID 10 (I): H 7.901 7.901 8.394 -0.493 RESID 12 (S): HA 4.629 4.629 4.581 0.048 RESID 12 (S): H 8.616 8.616 8.278 0.338 RESID 13 (L): HA 3.997 3.997 3.966 0.031 RESID 13 (L): H 8.709 8.709 8.579 0.130 RESID 14 (Y): HA 4.392 4.392 4.376 0.016 RESID 14 (Y): H 7.742 7.742 7.544 0.198 RESID 15 (Q): HA 4.021 4.021 4.536 -0.515 RESID 15 (Q): H 7.606 7.606 7.303 0.303 RESID 16 (L): HA 4.215 4.215 4.230 -0.015 RESID 16 (L): H 7.966 7.966 8.731 -0.765 RESID 17 (E): HA 4.145 4.145 4.013 0.132 RESID 17 (E): H 8.225 8.225 8.484 -0.259 RESID 18 (N): HA 4.523 4.523 4.409 0.114 RESID 18 (N): H 7.503 7.503 7.708 -0.205 RESID 19 (Y): HA 4.578 4.578 4.685 -0.107 RESID 19 (Y): H 7.996 7.996 7.440 0.556 RESID 20 (C): H 7.606 7.606 7.660 -0.054 N HA C CA CB H RESID 4 (E): ----- 0.157 ----- ----- ----- -0.417 RESID 6 (C): ----- 0.403 ----- ----- ----- ----- RESID 7 (C): ----- 0.567 ----- ----- ----- ----- RESID 8 (T): ----- -0.237 ----- ----- ----- ----- RESID 9 (S): ----- -0.051 ----- ----- ----- ----- RESID 10 (I): ----- 0.136 ----- ----- ----- -0.493 RESID 12 (S): ----- 0.048 ----- ----- ----- 0.338 RESID 13 (L): ----- 0.031 ----- ----- ----- 0.130 RESID 14 (Y): ----- 0.016 ----- ----- ----- 0.198 RESID 15 (Q): ----- -0.515 ----- ----- ----- 0.303 RESID 16 (L): ----- -0.015 ----- ----- ----- -0.765 RESID 17 (E): ----- 0.132 ----- ----- ----- -0.259 RESID 18 (N): ----- 0.114 ----- ----- ----- -0.205 RESID 19 (Y): ----- -0.107 ----- ----- ----- 0.556 RESID 20 (C): ----- ----- ----- ----- ----- -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 15 Average Difference: -0.049 +/- 0.248 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: 0.375 ppm Count: 12 Average Difference: 0.059 +/- 0.387 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.781 -0.039 RESID 3 (V): H 8.235 8.235 7.871 0.364 RESID 4 (E): HA 4.206 4.206 4.081 0.125 RESID 4 (E): H 8.415 8.415 8.796 -0.381 RESID 6 (C): HA 5.125 5.125 4.635 0.490 RESID 7 (C): HA 4.900 4.900 4.476 0.424 RESID 8 (T): HA 4.217 4.217 4.374 -0.157 RESID 9 (S): HA 4.702 4.702 4.660 0.042 RESID 10 (I): HA 4.222 4.222 4.100 0.122 RESID 10 (I): H 7.901 7.901 8.086 -0.185 RESID 12 (S): HA 4.629 4.629 4.713 -0.084 RESID 12 (S): H 8.616 8.616 8.348 0.268 RESID 13 (L): HA 3.997 3.997 3.963 0.034 RESID 13 (L): H 8.709 8.709 8.501 0.208 RESID 14 (Y): HA 4.392 4.392 4.412 -0.020 RESID 14 (Y): H 7.742 7.742 7.484 0.258 RESID 15 (Q): HA 4.021 4.021 4.311 -0.290 RESID 15 (Q): H 7.606 7.606 7.275 0.331 RESID 16 (L): HA 4.215 4.215 4.239 -0.024 RESID 16 (L): H 7.966 7.966 8.669 -0.703 RESID 17 (E): HA 4.145 4.145 3.984 0.161 RESID 17 (E): H 8.225 8.225 8.512 -0.287 RESID 18 (N): HA 4.523 4.523 4.420 0.103 RESID 18 (N): H 7.503 7.503 7.742 -0.239 RESID 19 (Y): HA 4.578 4.578 4.657 -0.079 RESID 19 (Y): H 7.996 7.996 7.493 0.503 RESID 20 (C): H 7.606 7.606 7.785 -0.179 N HA C CA CB H RESID 4 (E): ----- 0.125 ----- ----- ----- -0.381 RESID 6 (C): ----- 0.490 ----- ----- ----- ----- RESID 7 (C): ----- 0.424 ----- ----- ----- ----- RESID 8 (T): ----- -0.157 ----- ----- ----- ----- RESID 9 (S): ----- 0.042 ----- ----- ----- ----- RESID 10 (I): ----- 0.122 ----- ----- ----- -0.185 RESID 12 (S): ----- -0.084 ----- ----- ----- 0.268 RESID 13 (L): ----- 0.034 ----- ----- ----- 0.208 RESID 14 (Y): ----- -0.020 ----- ----- ----- 0.258 RESID 15 (Q): ----- -0.290 ----- ----- ----- 0.331 RESID 16 (L): ----- -0.024 ----- ----- ----- -0.703 RESID 17 (E): ----- 0.161 ----- ----- ----- -0.287 RESID 18 (N): ----- 0.103 ----- ----- ----- -0.239 RESID 19 (Y): ----- -0.079 ----- ----- ----- 0.503 RESID 20 (C): ----- ----- ----- ----- ----- -0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 15 Average Difference: -0.054 +/- 0.202 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: 12 Average Difference: 0.003 +/- 0.372 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.692 0.050 RESID 3 (V): H 8.235 8.235 7.928 0.307 RESID 4 (E): HA 4.206 4.206 4.161 0.045 RESID 4 (E): H 8.415 8.415 7.770 0.645 RESID 6 (C): HA 5.125 5.125 4.548 0.577 RESID 7 (C): HA 4.900 4.900 4.270 0.630 RESID 8 (T): HA 4.217 4.217 4.319 -0.102 RESID 9 (S): HA 4.702 4.702 4.671 0.031 RESID 10 (I): HA 4.222 4.222 4.036 0.186 RESID 10 (I): H 7.901 7.901 8.372 -0.471 RESID 12 (S): HA 4.629 4.629 4.692 -0.063 RESID 12 (S): H 8.616 8.616 7.825 0.791 RESID 13 (L): HA 3.997 3.997 3.982 0.015 RESID 13 (L): H 8.709 8.709 8.535 0.174 RESID 14 (Y): HA 4.392 4.392 4.370 0.022 RESID 14 (Y): H 7.742 7.742 7.635 0.107 RESID 15 (Q): HA 4.021 4.021 4.235 -0.214 RESID 15 (Q): H 7.606 7.606 7.231 0.375 RESID 16 (L): HA 4.215 4.215 4.240 -0.025 RESID 16 (L): H 7.966 7.966 8.650 -0.684 RESID 17 (E): HA 4.145 4.145 4.002 0.143 RESID 17 (E): H 8.225 8.225 8.529 -0.304 RESID 18 (N): HA 4.523 4.523 4.418 0.105 RESID 18 (N): H 7.503 7.503 7.766 -0.263 RESID 19 (Y): HA 4.578 4.578 4.657 -0.079 RESID 19 (Y): H 7.996 7.996 7.466 0.530 RESID 20 (C): H 7.606 7.606 7.679 -0.073 N HA C CA CB H RESID 4 (E): ----- 0.045 ----- ----- ----- 0.645 RESID 6 (C): ----- 0.577 ----- ----- ----- ----- RESID 7 (C): ----- 0.630 ----- ----- ----- ----- RESID 8 (T): ----- -0.102 ----- ----- ----- ----- RESID 9 (S): ----- 0.031 ----- ----- ----- ----- RESID 10 (I): ----- 0.186 ----- ----- ----- -0.471 RESID 12 (S): ----- -0.063 ----- ----- ----- 0.791 RESID 13 (L): ----- 0.015 ----- ----- ----- 0.174 RESID 14 (Y): ----- 0.022 ----- ----- ----- 0.107 RESID 15 (Q): ----- -0.214 ----- ----- ----- 0.375 RESID 16 (L): ----- -0.025 ----- ----- ----- -0.684 RESID 17 (E): ----- 0.143 ----- ----- ----- -0.304 RESID 18 (N): ----- 0.105 ----- ----- ----- -0.263 RESID 19 (Y): ----- -0.079 ----- ----- ----- 0.530 RESID 20 (C): ----- ----- ----- ----- ----- -0.073 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 15 Average Difference: -0.088 +/- 0.232 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: 0.452 ppm Count: 12 Average Difference: -0.095 +/- 0.462 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.612 0.130 RESID 3 (V): H 8.235 8.235 7.851 0.384 RESID 4 (E): HA 4.206 4.206 4.011 0.195 RESID 4 (E): H 8.415 8.415 8.157 0.258 RESID 6 (C): HA 5.125 5.125 4.559 0.566 RESID 7 (C): HA 4.900 4.900 4.542 0.358 RESID 8 (T): HA 4.217 4.217 4.312 -0.095 RESID 9 (S): HA 4.702 4.702 4.618 0.084 RESID 10 (I): HA 4.222 4.222 4.216 0.006 RESID 10 (I): H 7.901 7.901 8.264 -0.363 RESID 12 (S): HA 4.629 4.629 4.703 -0.074 RESID 12 (S): H 8.616 8.616 7.846 0.770 RESID 13 (L): HA 3.997 3.997 4.001 -0.004 RESID 13 (L): H 8.709 8.709 8.432 0.277 RESID 14 (Y): HA 4.392 4.392 4.392 -0.000 RESID 14 (Y): H 7.742 7.742 7.542 0.200 RESID 15 (Q): HA 4.021 4.021 4.326 -0.305 RESID 15 (Q): H 7.606 7.606 7.209 0.397 RESID 16 (L): HA 4.215 4.215 4.230 -0.015 RESID 16 (L): H 7.966 7.966 8.563 -0.597 RESID 17 (E): HA 4.145 4.145 4.002 0.143 RESID 17 (E): H 8.225 8.225 8.567 -0.342 RESID 18 (N): HA 4.523 4.523 4.402 0.121 RESID 18 (N): H 7.503 7.503 7.803 -0.300 RESID 19 (Y): HA 4.578 4.578 4.641 -0.063 RESID 19 (Y): H 7.996 7.996 7.509 0.487 RESID 20 (C): H 7.606 7.606 7.674 -0.068 N HA C CA CB H RESID 4 (E): ----- 0.195 ----- ----- ----- 0.258 RESID 6 (C): ----- 0.566 ----- ----- ----- ----- RESID 7 (C): ----- 0.358 ----- ----- ----- ----- RESID 8 (T): ----- -0.095 ----- ----- ----- ----- RESID 9 (S): ----- 0.084 ----- ----- ----- ----- RESID 10 (I): ----- 0.006 ----- ----- ----- -0.363 RESID 12 (S): ----- -0.074 ----- ----- ----- 0.770 RESID 13 (L): ----- -0.004 ----- ----- ----- 0.277 RESID 14 (Y): ----- -0.000 ----- ----- ----- 0.200 RESID 15 (Q): ----- -0.305 ----- ----- ----- 0.397 RESID 16 (L): ----- -0.015 ----- ----- ----- -0.597 RESID 17 (E): ----- 0.143 ----- ----- ----- -0.342 RESID 18 (N): ----- 0.121 ----- ----- ----- -0.300 RESID 19 (Y): ----- -0.063 ----- ----- ----- 0.487 RESID 20 (C): ----- ----- ----- ----- ----- -0.068 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 15 Average Difference: -0.070 +/- 0.204 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: 0.410 ppm Count: 12 Average Difference: -0.092 +/- 0.418 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.660 0.082 RESID 3 (V): H 8.235 8.235 7.851 0.384 RESID 4 (E): HA 4.206 4.206 4.327 -0.121 RESID 4 (E): H 8.415 8.415 7.737 0.678 RESID 6 (C): HA 5.125 5.125 4.567 0.558 RESID 7 (C): HA 4.900 4.900 4.339 0.561 RESID 8 (T): HA 4.217 4.217 3.980 0.237 RESID 9 (S): HA 4.702 4.702 4.673 0.029 RESID 10 (I): HA 4.222 4.222 4.034 0.188 RESID 10 (I): H 7.901 7.901 8.263 -0.362 RESID 12 (S): HA 4.629 4.629 4.688 -0.059 RESID 12 (S): H 8.616 8.616 8.967 -0.351 RESID 13 (L): HA 3.997 3.997 3.987 0.010 RESID 13 (L): H 8.709 8.709 8.531 0.178 RESID 14 (Y): HA 4.392 4.392 4.388 0.004 RESID 14 (Y): H 7.742 7.742 7.517 0.225 RESID 15 (Q): HA 4.021 4.021 4.217 -0.196 RESID 15 (Q): H 7.606 7.606 7.249 0.357 RESID 16 (L): HA 4.215 4.215 4.260 -0.045 RESID 16 (L): H 7.966 7.966 8.683 -0.717 RESID 17 (E): HA 4.145 4.145 3.987 0.158 RESID 17 (E): H 8.225 8.225 8.420 -0.195 RESID 18 (N): HA 4.523 4.523 4.344 0.179 RESID 18 (N): H 7.503 7.503 7.679 -0.176 RESID 19 (Y): HA 4.578 4.578 4.667 -0.089 RESID 19 (Y): H 7.996 7.996 7.525 0.471 RESID 20 (C): H 7.606 7.606 7.861 -0.255 N HA C CA CB H RESID 4 (E): ----- -0.121 ----- ----- ----- 0.678 RESID 6 (C): ----- 0.558 ----- ----- ----- ----- RESID 7 (C): ----- 0.561 ----- ----- ----- ----- RESID 8 (T): ----- 0.237 ----- ----- ----- ----- RESID 9 (S): ----- 0.029 ----- ----- ----- ----- RESID 10 (I): ----- 0.188 ----- ----- ----- -0.362 RESID 12 (S): ----- -0.059 ----- ----- ----- -0.351 RESID 13 (L): ----- 0.010 ----- ----- ----- 0.178 RESID 14 (Y): ----- 0.004 ----- ----- ----- 0.225 RESID 15 (Q): ----- -0.196 ----- ----- ----- 0.357 RESID 16 (L): ----- -0.045 ----- ----- ----- -0.717 RESID 17 (E): ----- 0.158 ----- ----- ----- -0.195 RESID 18 (N): ----- 0.179 ----- ----- ----- -0.176 RESID 19 (Y): ----- -0.089 ----- ----- ----- 0.471 RESID 20 (C): ----- ----- ----- ----- ----- -0.255 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 15 Average Difference: -0.100 +/- 0.224 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: 0.402 ppm Count: 12 Average Difference: -0.020 +/- 0.420 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.602 0.140 RESID 3 (V): H 8.235 8.235 7.999 0.236 RESID 4 (E): HA 4.206 4.206 4.129 0.077 RESID 4 (E): H 8.415 8.415 7.861 0.554 RESID 6 (C): HA 5.125 5.125 4.628 0.497 RESID 7 (C): HA 4.900 4.900 4.593 0.307 RESID 8 (T): HA 4.217 4.217 4.921 -0.704 RESID 9 (S): HA 4.702 4.702 4.591 0.111 RESID 10 (I): HA 4.222 4.222 4.086 0.136 RESID 10 (I): H 7.901 7.901 8.252 -0.351 RESID 12 (S): HA 4.629 4.629 4.784 -0.155 RESID 12 (S): H 8.616 8.616 8.860 -0.244 RESID 13 (L): HA 3.997 3.997 3.930 0.067 RESID 13 (L): H 8.709 8.709 8.512 0.197 RESID 14 (Y): HA 4.392 4.392 4.385 0.007 RESID 14 (Y): H 7.742 7.742 7.525 0.217 RESID 15 (Q): HA 4.021 4.021 4.277 -0.256 RESID 15 (Q): H 7.606 7.606 7.214 0.392 RESID 16 (L): HA 4.215 4.215 4.165 0.050 RESID 16 (L): H 7.966 7.966 8.577 -0.611 RESID 17 (E): HA 4.145 4.145 4.068 0.077 RESID 17 (E): H 8.225 8.225 8.493 -0.268 RESID 18 (N): HA 4.523 4.523 4.484 0.039 RESID 18 (N): H 7.503 7.503 7.996 -0.493 RESID 19 (Y): HA 4.578 4.578 4.647 -0.069 RESID 19 (Y): H 7.996 7.996 7.627 0.369 RESID 20 (C): H 7.606 7.606 7.618 -0.012 N HA C CA CB H RESID 4 (E): ----- 0.077 ----- ----- ----- 0.554 RESID 6 (C): ----- 0.497 ----- ----- ----- ----- RESID 7 (C): ----- 0.307 ----- ----- ----- ----- RESID 8 (T): ----- -0.704 ----- ----- ----- ----- RESID 9 (S): ----- 0.111 ----- ----- ----- ----- RESID 10 (I): ----- 0.136 ----- ----- ----- -0.351 RESID 12 (S): ----- -0.155 ----- ----- ----- -0.244 RESID 13 (L): ----- 0.067 ----- ----- ----- 0.197 RESID 14 (Y): ----- 0.007 ----- ----- ----- 0.217 RESID 15 (Q): ----- -0.256 ----- ----- ----- 0.392 RESID 16 (L): ----- 0.050 ----- ----- ----- -0.611 RESID 17 (E): ----- 0.077 ----- ----- ----- -0.268 RESID 18 (N): ----- 0.039 ----- ----- ----- -0.493 RESID 19 (Y): ----- -0.069 ----- ----- ----- 0.369 RESID 20 (C): ----- ----- ----- ----- ----- -0.012 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 15 Average Difference: -0.022 +/- 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: 0.366 ppm Count: 12 Average Difference: 0.001 +/- 0.383 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 4.064 -0.322 RESID 3 (V): H 8.235 8.235 7.825 0.410 RESID 4 (E): HA 4.206 4.206 3.878 0.328 RESID 4 (E): H 8.415 8.415 8.910 -0.495 RESID 6 (C): HA 5.125 5.125 4.653 0.472 RESID 7 (C): HA 4.900 4.900 3.957 0.943 RESID 8 (T): HA 4.217 4.217 4.085 0.132 RESID 9 (S): HA 4.702 4.702 4.701 0.001 RESID 10 (I): HA 4.222 4.222 4.001 0.221 RESID 10 (I): H 7.901 7.901 8.189 -0.288 RESID 12 (S): HA 4.629 4.629 4.674 -0.045 RESID 12 (S): H 8.616 8.616 8.022 0.594 RESID 13 (L): HA 3.997 3.997 3.957 0.040 RESID 13 (L): H 8.709 8.709 8.528 0.181 RESID 14 (Y): HA 4.392 4.392 4.403 -0.011 RESID 14 (Y): H 7.742 7.742 7.478 0.264 RESID 15 (Q): HA 4.021 4.021 4.300 -0.279 RESID 15 (Q): H 7.606 7.606 7.386 0.220 RESID 16 (L): HA 4.215 4.215 4.237 -0.022 RESID 16 (L): H 7.966 7.966 8.736 -0.770 RESID 17 (E): HA 4.145 4.145 3.964 0.181 RESID 17 (E): H 8.225 8.225 8.310 -0.085 RESID 18 (N): HA 4.523 4.523 4.401 0.122 RESID 18 (N): H 7.503 7.503 7.578 -0.075 RESID 19 (Y): HA 4.578 4.578 4.682 -0.104 RESID 19 (Y): H 7.996 7.996 7.375 0.621 RESID 20 (C): H 7.606 7.606 7.676 -0.070 N HA C CA CB H RESID 4 (E): ----- 0.328 ----- ----- ----- -0.495 RESID 6 (C): ----- 0.472 ----- ----- ----- ----- RESID 7 (C): ----- 0.943 ----- ----- ----- ----- RESID 8 (T): ----- 0.132 ----- ----- ----- ----- RESID 9 (S): ----- 0.001 ----- ----- ----- ----- RESID 10 (I): ----- 0.221 ----- ----- ----- -0.288 RESID 12 (S): ----- -0.045 ----- ----- ----- 0.594 RESID 13 (L): ----- 0.040 ----- ----- ----- 0.181 RESID 14 (Y): ----- -0.011 ----- ----- ----- 0.264 RESID 15 (Q): ----- -0.279 ----- ----- ----- 0.220 RESID 16 (L): ----- -0.022 ----- ----- ----- -0.770 RESID 17 (E): ----- 0.181 ----- ----- ----- -0.085 RESID 18 (N): ----- 0.122 ----- ----- ----- -0.075 RESID 19 (Y): ----- -0.104 ----- ----- ----- 0.621 RESID 20 (C): ----- ----- ----- ----- ----- -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: 0.319 ppm Count: 15 Average Difference: -0.111 +/- 0.310 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: -0.042 +/- 0.424 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.859 -0.117 RESID 3 (V): H 8.235 8.235 8.474 -0.239 RESID 4 (E): HA 4.206 4.206 4.184 0.022 RESID 4 (E): H 8.415 8.415 7.889 0.526 RESID 6 (C): HA 5.125 5.125 4.295 0.830 RESID 7 (C): HA 4.900 4.900 4.276 0.624 RESID 8 (T): HA 4.217 4.217 4.224 -0.007 RESID 9 (S): HA 4.702 4.702 4.663 0.039 RESID 10 (I): HA 4.222 4.222 4.111 0.111 RESID 10 (I): H 7.901 7.901 8.215 -0.314 RESID 12 (S): HA 4.629 4.629 4.564 0.065 RESID 12 (S): H 8.616 8.616 8.096 0.520 RESID 13 (L): HA 3.997 3.997 3.868 0.129 RESID 13 (L): H 8.709 8.709 8.504 0.205 RESID 14 (Y): HA 4.392 4.392 4.325 0.067 RESID 14 (Y): H 7.742 7.742 7.565 0.177 RESID 15 (Q): HA 4.021 4.021 4.369 -0.348 RESID 15 (Q): H 7.606 7.606 7.175 0.431 RESID 16 (L): HA 4.215 4.215 4.244 -0.029 RESID 16 (L): H 7.966 7.966 8.607 -0.641 RESID 17 (E): HA 4.145 4.145 4.046 0.099 RESID 17 (E): H 8.225 8.225 8.505 -0.280 RESID 18 (N): HA 4.523 4.523 4.408 0.115 RESID 18 (N): H 7.503 7.503 7.650 -0.147 RESID 19 (Y): HA 4.578 4.578 4.691 -0.113 RESID 19 (Y): H 7.996 7.996 7.427 0.569 RESID 20 (C): H 7.606 7.606 7.630 -0.024 N HA C CA CB H RESID 4 (E): ----- 0.022 ----- ----- ----- 0.526 RESID 6 (C): ----- 0.830 ----- ----- ----- ----- RESID 7 (C): ----- 0.624 ----- ----- ----- ----- RESID 8 (T): ----- -0.007 ----- ----- ----- ----- RESID 9 (S): ----- 0.039 ----- ----- ----- ----- RESID 10 (I): ----- 0.111 ----- ----- ----- -0.314 RESID 12 (S): ----- 0.065 ----- ----- ----- 0.520 RESID 13 (L): ----- 0.129 ----- ----- ----- 0.205 RESID 14 (Y): ----- 0.067 ----- ----- ----- 0.177 RESID 15 (Q): ----- -0.348 ----- ----- ----- 0.431 RESID 16 (L): ----- -0.029 ----- ----- ----- -0.641 RESID 17 (E): ----- 0.099 ----- ----- ----- -0.280 RESID 18 (N): ----- 0.115 ----- ----- ----- -0.147 RESID 19 (Y): ----- -0.113 ----- ----- ----- 0.569 RESID 20 (C): ----- ----- ----- ----- ----- -0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 15 Average Difference: -0.099 +/- 0.286 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: 0.387 ppm Count: 12 Average Difference: -0.065 +/- 0.398 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.553 0.189 RESID 3 (V): H 8.235 8.235 8.015 0.220 RESID 4 (E): HA 4.206 4.206 3.976 0.230 RESID 4 (E): H 8.415 8.415 7.808 0.607 RESID 6 (C): HA 5.125 5.125 4.507 0.618 RESID 7 (C): HA 4.900 4.900 4.385 0.515 RESID 8 (T): HA 4.217 4.217 4.317 -0.100 RESID 9 (S): HA 4.702 4.702 4.686 0.016 RESID 10 (I): HA 4.222 4.222 4.059 0.163 RESID 10 (I): H 7.901 7.901 8.221 -0.320 RESID 12 (S): HA 4.629 4.629 4.658 -0.029 RESID 12 (S): H 8.616 8.616 8.001 0.615 RESID 13 (L): HA 3.997 3.997 3.971 0.026 RESID 13 (L): H 8.709 8.709 8.505 0.204 RESID 14 (Y): HA 4.392 4.392 4.413 -0.021 RESID 14 (Y): H 7.742 7.742 7.471 0.271 RESID 15 (Q): HA 4.021 4.021 4.317 -0.296 RESID 15 (Q): H 7.606 7.606 7.322 0.284 RESID 16 (L): HA 4.215 4.215 4.270 -0.055 RESID 16 (L): H 7.966 7.966 8.712 -0.746 RESID 17 (E): HA 4.145 4.145 3.988 0.157 RESID 17 (E): H 8.225 8.225 8.488 -0.263 RESID 18 (N): HA 4.523 4.523 4.428 0.095 RESID 18 (N): H 7.503 7.503 7.752 -0.249 RESID 19 (Y): HA 4.578 4.578 4.657 -0.079 RESID 19 (Y): H 7.996 7.996 7.488 0.508 RESID 20 (C): H 7.606 7.606 7.696 -0.090 N HA C CA CB H RESID 4 (E): ----- 0.230 ----- ----- ----- 0.607 RESID 6 (C): ----- 0.618 ----- ----- ----- ----- RESID 7 (C): ----- 0.515 ----- ----- ----- ----- RESID 8 (T): ----- -0.100 ----- ----- ----- ----- RESID 9 (S): ----- 0.016 ----- ----- ----- ----- RESID 10 (I): ----- 0.163 ----- ----- ----- -0.320 RESID 12 (S): ----- -0.029 ----- ----- ----- 0.615 RESID 13 (L): ----- 0.026 ----- ----- ----- 0.204 RESID 14 (Y): ----- -0.021 ----- ----- ----- 0.271 RESID 15 (Q): ----- -0.296 ----- ----- ----- 0.284 RESID 16 (L): ----- -0.055 ----- ----- ----- -0.746 RESID 17 (E): ----- 0.157 ----- ----- ----- -0.263 RESID 18 (N): ----- 0.095 ----- ----- ----- -0.249 RESID 19 (Y): ----- -0.079 ----- ----- ----- 0.508 RESID 20 (C): ----- ----- ----- ----- ----- -0.090 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 15 Average Difference: -0.095 +/- 0.234 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: 0.413 ppm Count: 12 Average Difference: -0.087 +/- 0.422 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.681 0.061 RESID 3 (V): H 8.235 8.235 7.744 0.491 RESID 4 (E): HA 4.206 4.206 4.133 0.073 RESID 4 (E): H 8.415 8.415 7.887 0.528 RESID 6 (C): HA 5.125 5.125 4.513 0.612 RESID 7 (C): HA 4.900 4.900 4.462 0.438 RESID 8 (T): HA 4.217 4.217 4.839 -0.622 RESID 9 (S): HA 4.702 4.702 4.656 0.046 RESID 10 (I): HA 4.222 4.222 4.151 0.071 RESID 10 (I): H 7.901 7.901 8.257 -0.356 RESID 12 (S): HA 4.629 4.629 4.739 -0.110 RESID 12 (S): H 8.616 8.616 8.006 0.610 RESID 13 (L): HA 3.997 3.997 3.952 0.045 RESID 13 (L): H 8.709 8.709 8.527 0.182 RESID 14 (Y): HA 4.392 4.392 4.428 -0.036 RESID 14 (Y): H 7.742 7.742 7.444 0.298 RESID 15 (Q): HA 4.021 4.021 4.337 -0.316 RESID 15 (Q): H 7.606 7.606 7.374 0.232 RESID 16 (L): HA 4.215 4.215 4.273 -0.058 RESID 16 (L): H 7.966 7.966 8.676 -0.710 RESID 17 (E): HA 4.145 4.145 3.987 0.158 RESID 17 (E): H 8.225 8.225 8.683 -0.458 RESID 18 (N): HA 4.523 4.523 4.412 0.111 RESID 18 (N): H 7.503 7.503 7.740 -0.237 RESID 19 (Y): HA 4.578 4.578 4.657 -0.079 RESID 19 (Y): H 7.996 7.996 7.450 0.546 RESID 20 (C): H 7.606 7.606 7.824 -0.218 N HA C CA CB H RESID 4 (E): ----- 0.073 ----- ----- ----- 0.528 RESID 6 (C): ----- 0.612 ----- ----- ----- ----- RESID 7 (C): ----- 0.438 ----- ----- ----- ----- RESID 8 (T): ----- -0.622 ----- ----- ----- ----- RESID 9 (S): ----- 0.046 ----- ----- ----- ----- RESID 10 (I): ----- 0.071 ----- ----- ----- -0.356 RESID 12 (S): ----- -0.110 ----- ----- ----- 0.610 RESID 13 (L): ----- 0.045 ----- ----- ----- 0.182 RESID 14 (Y): ----- -0.036 ----- ----- ----- 0.298 RESID 15 (Q): ----- -0.316 ----- ----- ----- 0.232 RESID 16 (L): ----- -0.058 ----- ----- ----- -0.710 RESID 17 (E): ----- 0.158 ----- ----- ----- -0.458 RESID 18 (N): ----- 0.111 ----- ----- ----- -0.237 RESID 19 (Y): ----- -0.079 ----- ----- ----- 0.546 RESID 20 (C): ----- ----- ----- ----- ----- -0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 15 Average Difference: -0.026 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 12 Average Difference: -0.076 +/- 0.451 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (V): HA 3.742 3.742 3.740 0.002 RESID 3 (V): H 8.235 8.235 8.222 0.013 RESID 4 (E): HA 4.206 4.206 4.095 0.111 RESID 4 (E): H 8.415 8.415 8.836 -0.421 RESID 6 (C): HA 5.125 5.125 4.554 0.571 RESID 7 (C): HA 4.900 4.900 4.488 0.412 RESID 8 (T): HA 4.217 4.217 4.418 -0.201 RESID 9 (S): HA 4.702 4.702 4.715 -0.013 RESID 10 (I): HA 4.222 4.222 4.095 0.127 RESID 10 (I): H 7.901 7.901 8.249 -0.348 RESID 12 (S): HA 4.629 4.629 4.812 -0.183 RESID 12 (S): H 8.616 8.616 8.818 -0.202 RESID 13 (L): HA 3.997 3.997 3.922 0.075 RESID 13 (L): H 8.709 8.709 8.472 0.237 RESID 14 (Y): HA 4.392 4.392 4.346 0.046 RESID 14 (Y): H 7.742 7.742 7.546 0.196 RESID 15 (Q): HA 4.021 4.021 4.239 -0.218 RESID 15 (Q): H 7.606 7.606 7.290 0.316 RESID 16 (L): HA 4.215 4.215 4.250 -0.034 RESID 16 (L): H 7.966 7.966 8.654 -0.688 RESID 17 (E): HA 4.145 4.145 3.989 0.156 RESID 17 (E): H 8.225 8.225 8.559 -0.334 RESID 18 (N): HA 4.523 4.523 4.420 0.103 RESID 18 (N): H 7.503 7.503 7.775 -0.272 RESID 19 (Y): HA 4.578 4.578 4.662 -0.084 RESID 19 (Y): H 7.996 7.996 7.487 0.509 RESID 20 (C): H 7.606 7.606 7.683 -0.077 N HA C CA CB H RESID 4 (E): ----- 0.111 ----- ----- ----- -0.421 RESID 6 (C): ----- 0.571 ----- ----- ----- ----- RESID 7 (C): ----- 0.412 ----- ----- ----- ----- RESID 8 (T): ----- -0.201 ----- ----- ----- ----- RESID 9 (S): ----- -0.013 ----- ----- ----- ----- RESID 10 (I): ----- 0.127 ----- ----- ----- -0.348 RESID 12 (S): ----- -0.183 ----- ----- ----- -0.202 RESID 13 (L): ----- 0.075 ----- ----- ----- 0.237 RESID 14 (Y): ----- 0.046 ----- ----- ----- 0.196 RESID 15 (Q): ----- -0.218 ----- ----- ----- 0.316 RESID 16 (L): ----- -0.034 ----- ----- ----- -0.688 RESID 17 (E): ----- 0.156 ----- ----- ----- -0.334 RESID 18 (N): ----- 0.103 ----- ----- ----- -0.272 RESID 19 (Y): ----- -0.084 ----- ----- ----- 0.509 RESID 20 (C): ----- ----- ----- ----- ----- -0.077 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 15 Average Difference: -0.058 +/- 0.215 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: 0.089 +/- 0.352 ppm