For BMRB entry 25343: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.264 -0.199 RESID 9 (D): HA 4.450 4.450 4.657 -0.207 RESID 9 (D): H 8.333 8.333 8.767 -0.434 RESID 10 (Q): HA 4.126 4.126 4.545 -0.419 RESID 10 (Q): H 8.245 8.245 8.530 -0.285 RESID 11 (M): HA 4.217 4.217 3.760 0.457 RESID 11 (M): H 8.282 8.282 8.282 0.000 RESID 12 (F): HA 4.490 4.490 4.069 0.421 RESID 12 (F): H 8.110 8.110 6.999 1.111 RESID 13 (S): HA 4.299 4.299 4.330 -0.031 RESID 13 (S): H 8.115 8.115 8.743 -0.628 RESID 14 (T): HA 4.179 4.179 4.114 0.065 RESID 14 (T): H 8.048 8.048 8.016 0.032 RESID 15 (L): HA 4.123 4.123 4.500 -0.377 RESID 15 (L): H 7.900 7.900 8.270 -0.370 RESID 16 (L): HA 4.213 4.213 4.077 0.136 RESID 16 (L): H 8.048 8.048 8.864 -0.816 RESID 17 (G): H 8.208 8.208 8.063 0.145 RESID 18 (E): HA 4.123 4.123 4.180 -0.057 RESID 18 (E): H 8.149 8.149 7.778 0.371 RESID 19 (M): HA 4.286 4.286 4.124 0.162 RESID 19 (M): H 8.256 8.256 8.631 -0.375 RESID 20 (D): HA 4.443 4.443 4.362 0.081 RESID 20 (D): H 8.166 8.166 7.820 0.346 RESID 21 (L): HA 4.123 4.123 4.189 -0.066 RESID 21 (L): H 8.000 8.000 8.101 -0.101 RESID 23 (T): HA 4.122 4.122 4.402 -0.280 RESID 23 (T): H 7.902 7.902 7.537 0.365 RESID 24 (Q): HA 4.220 4.220 4.076 0.144 RESID 24 (Q): H 8.105 8.105 7.938 0.167 RESID 25 (S): HA 4.335 4.335 4.381 -0.046 RESID 25 (S): H 8.210 8.210 8.378 -0.168 RESID 26 (L): HA 4.118 4.118 4.247 -0.129 RESID 26 (L): H 8.150 8.150 8.156 -0.006 RESID 27 (G): H 8.266 8.266 8.661 -0.395 RESID 28 (V): HA 4.098 4.098 4.330 -0.232 RESID 28 (V): H 7.853 7.853 8.063 -0.210 RESID 29 (D): HA 4.604 4.604 4.423 0.181 RESID 29 (D): H 8.400 8.400 8.719 -0.319 N HA C CA CB H RESID 9 (D): ----- -0.207 ----- ----- ----- -0.434 RESID 10 (Q): ----- -0.419 ----- ----- ----- -0.285 RESID 11 (M): ----- 0.457 ----- ----- ----- 0.000 RESID 12 (F): ----- 0.421 ----- ----- ----- 1.111 RESID 13 (S): ----- -0.031 ----- ----- ----- -0.628 RESID 14 (T): ----- 0.065 ----- ----- ----- 0.032 RESID 15 (L): ----- -0.377 ----- ----- ----- -0.370 RESID 16 (L): ----- 0.136 ----- ----- ----- -0.816 RESID 17 (G): ----- ----- ----- ----- ----- 0.145 RESID 18 (E): ----- -0.057 ----- ----- ----- 0.371 RESID 19 (M): ----- 0.162 ----- ----- ----- -0.375 RESID 20 (D): ----- 0.081 ----- ----- ----- 0.346 RESID 21 (L): ----- -0.066 ----- ----- ----- -0.101 RESID 23 (T): ----- -0.280 ----- ----- ----- 0.365 RESID 24 (Q): ----- 0.144 ----- ----- ----- 0.167 RESID 25 (S): ----- -0.046 ----- ----- ----- -0.168 RESID 26 (L): ----- -0.129 ----- ----- ----- -0.006 RESID 27 (G): ----- ----- ----- ----- ----- -0.395 RESID 28 (V): ----- -0.232 ----- ----- ----- -0.210 RESID 29 (D): ----- 0.181 ----- ----- ----- -0.319 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 22 Average Difference: 0.007 +/- 0.227 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: 0.426 ppm Count: 20 Average Difference: 0.079 +/- 0.429 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.215 -0.150 RESID 9 (D): HA 4.450 4.450 4.681 -0.231 RESID 9 (D): H 8.333 8.333 8.755 -0.422 RESID 10 (Q): HA 4.126 4.126 4.522 -0.396 RESID 10 (Q): H 8.245 8.245 8.532 -0.287 RESID 11 (M): HA 4.217 4.217 3.750 0.467 RESID 11 (M): H 8.282 8.282 8.167 0.115 RESID 12 (F): HA 4.490 4.490 4.054 0.436 RESID 12 (F): H 8.110 8.110 6.926 1.184 RESID 13 (S): HA 4.299 4.299 4.305 -0.006 RESID 13 (S): H 8.115 8.115 8.561 -0.446 RESID 14 (T): HA 4.179 4.179 4.051 0.128 RESID 14 (T): H 8.048 8.048 8.329 -0.281 RESID 15 (L): HA 4.123 4.123 4.476 -0.353 RESID 15 (L): H 7.900 7.900 8.223 -0.323 RESID 16 (L): HA 4.213 4.213 4.075 0.138 RESID 16 (L): H 8.048 8.048 8.824 -0.776 RESID 17 (G): H 8.208 8.208 8.519 -0.311 RESID 18 (E): HA 4.123 4.123 4.195 -0.072 RESID 18 (E): H 8.149 8.149 7.716 0.433 RESID 19 (M): HA 4.286 4.286 4.134 0.152 RESID 19 (M): H 8.256 8.256 8.629 -0.373 RESID 20 (D): HA 4.443 4.443 4.388 0.055 RESID 20 (D): H 8.166 8.166 7.846 0.320 RESID 21 (L): HA 4.123 4.123 4.236 -0.113 RESID 21 (L): H 8.000 8.000 8.104 -0.104 RESID 23 (T): HA 4.122 4.122 4.492 -0.370 RESID 23 (T): H 7.902 7.902 7.472 0.430 RESID 24 (Q): HA 4.220 4.220 3.903 0.317 RESID 24 (Q): H 8.105 8.105 8.612 -0.507 RESID 25 (S): HA 4.335 4.335 4.062 0.273 RESID 25 (S): H 8.210 8.210 8.343 -0.133 RESID 26 (L): HA 4.118 4.118 4.508 -0.390 RESID 26 (L): H 8.150 8.150 8.064 0.086 RESID 27 (G): H 8.266 8.266 7.841 0.425 RESID 28 (V): HA 4.098 4.098 3.786 0.312 RESID 28 (V): H 7.853 7.853 7.896 -0.043 RESID 29 (D): HA 4.604 4.604 4.345 0.259 RESID 29 (D): H 8.400 8.400 8.016 0.384 N HA C CA CB H RESID 9 (D): ----- -0.231 ----- ----- ----- -0.422 RESID 10 (Q): ----- -0.396 ----- ----- ----- -0.287 RESID 11 (M): ----- 0.467 ----- ----- ----- 0.115 RESID 12 (F): ----- 0.436 ----- ----- ----- 1.184 RESID 13 (S): ----- -0.006 ----- ----- ----- -0.446 RESID 14 (T): ----- 0.128 ----- ----- ----- -0.281 RESID 15 (L): ----- -0.353 ----- ----- ----- -0.323 RESID 16 (L): ----- 0.138 ----- ----- ----- -0.776 RESID 17 (G): ----- ----- ----- ----- ----- -0.311 RESID 18 (E): ----- -0.072 ----- ----- ----- 0.433 RESID 19 (M): ----- 0.152 ----- ----- ----- -0.373 RESID 20 (D): ----- 0.055 ----- ----- ----- 0.320 RESID 21 (L): ----- -0.113 ----- ----- ----- -0.104 RESID 23 (T): ----- -0.370 ----- ----- ----- 0.430 RESID 24 (Q): ----- 0.317 ----- ----- ----- -0.507 RESID 25 (S): ----- 0.273 ----- ----- ----- -0.133 RESID 26 (L): ----- -0.390 ----- ----- ----- 0.086 RESID 27 (G): ----- ----- ----- ----- ----- 0.425 RESID 28 (V): ----- 0.312 ----- ----- ----- -0.043 RESID 29 (D): ----- 0.259 ----- ----- ----- 0.384 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 22 Average Difference: -0.043 +/- 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: 0.447 ppm Count: 20 Average Difference: 0.031 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.250 -0.185 RESID 9 (D): HA 4.450 4.450 4.826 -0.376 RESID 9 (D): H 8.333 8.333 8.623 -0.290 RESID 10 (Q): HA 4.126 4.126 4.199 -0.073 RESID 10 (Q): H 8.245 8.245 8.592 -0.347 RESID 11 (M): HA 4.217 4.217 3.804 0.413 RESID 11 (M): H 8.282 8.282 8.193 0.089 RESID 12 (F): HA 4.490 4.490 4.064 0.426 RESID 12 (F): H 8.110 8.110 7.107 1.003 RESID 13 (S): HA 4.299 4.299 4.249 0.050 RESID 13 (S): H 8.115 8.115 8.465 -0.350 RESID 14 (T): HA 4.179 4.179 3.921 0.258 RESID 14 (T): H 8.048 8.048 8.460 -0.412 RESID 15 (L): HA 4.123 4.123 4.235 -0.112 RESID 15 (L): H 7.900 7.900 8.428 -0.528 RESID 16 (L): HA 4.213 4.213 4.055 0.158 RESID 16 (L): H 8.048 8.048 8.857 -0.809 RESID 17 (G): H 8.208 8.208 8.773 -0.565 RESID 18 (E): HA 4.123 4.123 4.108 0.015 RESID 18 (E): H 8.149 8.149 7.577 0.572 RESID 19 (M): HA 4.286 4.286 4.160 0.126 RESID 19 (M): H 8.256 8.256 8.638 -0.382 RESID 20 (D): HA 4.443 4.443 4.360 0.083 RESID 20 (D): H 8.166 8.166 7.836 0.330 RESID 21 (L): HA 4.123 4.123 4.207 -0.084 RESID 21 (L): H 8.000 8.000 7.706 0.294 RESID 23 (T): HA 4.122 4.122 4.437 -0.315 RESID 23 (T): H 7.902 7.902 7.510 0.392 RESID 24 (Q): HA 4.220 4.220 3.961 0.259 RESID 24 (Q): H 8.105 8.105 8.461 -0.356 RESID 25 (S): HA 4.335 4.335 4.468 -0.133 RESID 25 (S): H 8.210 8.210 8.351 -0.141 RESID 26 (L): HA 4.118 4.118 4.115 0.003 RESID 26 (L): H 8.150 8.150 7.748 0.402 RESID 27 (G): H 8.266 8.266 8.604 -0.338 RESID 28 (V): HA 4.098 4.098 4.164 -0.066 RESID 28 (V): H 7.853 7.853 7.888 -0.035 RESID 29 (D): HA 4.604 4.604 4.510 0.094 RESID 29 (D): H 8.400 8.400 8.168 0.232 N HA C CA CB H RESID 9 (D): ----- -0.376 ----- ----- ----- -0.290 RESID 10 (Q): ----- -0.073 ----- ----- ----- -0.347 RESID 11 (M): ----- 0.413 ----- ----- ----- 0.089 RESID 12 (F): ----- 0.426 ----- ----- ----- 1.003 RESID 13 (S): ----- 0.050 ----- ----- ----- -0.350 RESID 14 (T): ----- 0.258 ----- ----- ----- -0.412 RESID 15 (L): ----- -0.112 ----- ----- ----- -0.528 RESID 16 (L): ----- 0.158 ----- ----- ----- -0.809 RESID 17 (G): ----- ----- ----- ----- ----- -0.565 RESID 18 (E): ----- 0.015 ----- ----- ----- 0.572 RESID 19 (M): ----- 0.126 ----- ----- ----- -0.382 RESID 20 (D): ----- 0.083 ----- ----- ----- 0.330 RESID 21 (L): ----- -0.084 ----- ----- ----- 0.294 RESID 23 (T): ----- -0.315 ----- ----- ----- 0.392 RESID 24 (Q): ----- 0.259 ----- ----- ----- -0.356 RESID 25 (S): ----- -0.133 ----- ----- ----- -0.141 RESID 26 (L): ----- 0.003 ----- ----- ----- 0.402 RESID 27 (G): ----- ----- ----- ----- ----- -0.338 RESID 28 (V): ----- -0.066 ----- ----- ----- -0.035 RESID 29 (D): ----- 0.094 ----- ----- ----- 0.232 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: 22 Average Difference: -0.046 +/- 0.206 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: 0.451 ppm Count: 20 Average Difference: 0.062 +/- 0.458 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.854 0.211 RESID 9 (D): HA 4.450 4.450 4.930 -0.480 RESID 9 (D): H 8.333 8.333 8.152 0.181 RESID 10 (Q): HA 4.126 4.126 4.463 -0.337 RESID 10 (Q): H 8.245 8.245 7.562 0.683 RESID 11 (M): HA 4.217 4.217 3.738 0.479 RESID 11 (M): H 8.282 8.282 7.951 0.331 RESID 12 (F): HA 4.490 4.490 4.056 0.434 RESID 12 (F): H 8.110 8.110 6.998 1.112 RESID 13 (S): HA 4.299 4.299 4.243 0.056 RESID 13 (S): H 8.115 8.115 8.391 -0.276 RESID 14 (T): HA 4.179 4.179 4.000 0.179 RESID 14 (T): H 8.048 8.048 8.478 -0.430 RESID 15 (L): HA 4.123 4.123 4.255 -0.132 RESID 15 (L): H 7.900 7.900 8.493 -0.593 RESID 16 (L): HA 4.213 4.213 4.071 0.142 RESID 16 (L): H 8.048 8.048 8.824 -0.776 RESID 17 (G): H 8.208 8.208 8.702 -0.494 RESID 18 (E): HA 4.123 4.123 4.126 -0.003 RESID 18 (E): H 8.149 8.149 7.569 0.580 RESID 19 (M): HA 4.286 4.286 4.143 0.143 RESID 19 (M): H 8.256 8.256 8.613 -0.357 RESID 20 (D): HA 4.443 4.443 4.382 0.061 RESID 20 (D): H 8.166 8.166 7.827 0.339 RESID 21 (L): HA 4.123 4.123 4.253 -0.130 RESID 21 (L): H 8.000 8.000 7.782 0.218 RESID 23 (T): HA 4.122 4.122 4.458 -0.336 RESID 23 (T): H 7.902 7.902 7.476 0.426 RESID 24 (Q): HA 4.220 4.220 3.894 0.326 RESID 24 (Q): H 8.105 8.105 8.031 0.074 RESID 25 (S): HA 4.335 4.335 4.472 -0.137 RESID 25 (S): H 8.210 8.210 7.950 0.260 RESID 26 (L): HA 4.118 4.118 4.378 -0.261 RESID 26 (L): H 8.150 8.150 8.320 -0.170 RESID 27 (G): H 8.266 8.266 8.560 -0.294 RESID 28 (V): HA 4.098 4.098 4.133 -0.035 RESID 28 (V): H 7.853 7.853 7.830 0.023 RESID 29 (D): HA 4.604 4.604 4.766 -0.162 RESID 29 (D): H 8.400 8.400 8.266 0.134 N HA C CA CB H RESID 9 (D): ----- -0.480 ----- ----- ----- 0.181 RESID 10 (Q): ----- -0.337 ----- ----- ----- 0.683 RESID 11 (M): ----- 0.479 ----- ----- ----- 0.331 RESID 12 (F): ----- 0.434 ----- ----- ----- 1.112 RESID 13 (S): ----- 0.056 ----- ----- ----- -0.276 RESID 14 (T): ----- 0.179 ----- ----- ----- -0.430 RESID 15 (L): ----- -0.132 ----- ----- ----- -0.593 RESID 16 (L): ----- 0.142 ----- ----- ----- -0.776 RESID 17 (G): ----- ----- ----- ----- ----- -0.494 RESID 18 (E): ----- -0.003 ----- ----- ----- 0.580 RESID 19 (M): ----- 0.143 ----- ----- ----- -0.357 RESID 20 (D): ----- 0.061 ----- ----- ----- 0.339 RESID 21 (L): ----- -0.130 ----- ----- ----- 0.218 RESID 23 (T): ----- -0.336 ----- ----- ----- 0.426 RESID 24 (Q): ----- 0.326 ----- ----- ----- 0.074 RESID 25 (S): ----- -0.137 ----- ----- ----- 0.260 RESID 26 (L): ----- -0.261 ----- ----- ----- -0.170 RESID 27 (G): ----- ----- ----- ----- ----- -0.294 RESID 28 (V): ----- -0.035 ----- ----- ----- 0.023 RESID 29 (D): ----- -0.162 ----- ----- ----- 0.134 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: 22 Average Difference: -0.024 +/- 0.251 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: 0.465 ppm Count: 20 Average Difference: -0.049 +/- 0.474 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.827 0.238 RESID 9 (D): HA 4.450 4.450 4.858 -0.408 RESID 9 (D): H 8.333 8.333 8.355 -0.022 RESID 10 (Q): HA 4.126 4.126 4.411 -0.285 RESID 10 (Q): H 8.245 8.245 8.210 0.035 RESID 11 (M): HA 4.217 4.217 3.884 0.333 RESID 11 (M): H 8.282 8.282 8.346 -0.064 RESID 12 (F): HA 4.490 4.490 4.095 0.395 RESID 12 (F): H 8.110 8.110 7.273 0.837 RESID 13 (S): HA 4.299 4.299 4.266 0.033 RESID 13 (S): H 8.115 8.115 8.456 -0.341 RESID 14 (T): HA 4.179 4.179 3.978 0.201 RESID 14 (T): H 8.048 8.048 8.548 -0.500 RESID 15 (L): HA 4.123 4.123 4.325 -0.202 RESID 15 (L): H 7.900 7.900 8.442 -0.542 RESID 16 (L): HA 4.213 4.213 4.054 0.159 RESID 16 (L): H 8.048 8.048 8.687 -0.639 RESID 17 (G): H 8.208 8.208 8.695 -0.487 RESID 18 (E): HA 4.123 4.123 4.047 0.076 RESID 18 (E): H 8.149 8.149 7.581 0.568 RESID 19 (M): HA 4.286 4.286 4.104 0.182 RESID 19 (M): H 8.256 8.256 8.688 -0.432 RESID 20 (D): HA 4.443 4.443 4.358 0.085 RESID 20 (D): H 8.166 8.166 7.807 0.359 RESID 21 (L): HA 4.123 4.123 4.209 -0.086 RESID 21 (L): H 8.000 8.000 7.936 0.064 RESID 23 (T): HA 4.122 4.122 4.428 -0.306 RESID 23 (T): H 7.902 7.902 7.515 0.387 RESID 24 (Q): HA 4.220 4.220 4.060 0.160 RESID 24 (Q): H 8.105 8.105 7.961 0.144 RESID 25 (S): HA 4.335 4.335 4.443 -0.108 RESID 25 (S): H 8.210 8.210 7.788 0.422 RESID 26 (L): HA 4.118 4.118 4.088 0.030 RESID 26 (L): H 8.150 8.150 8.602 -0.452 RESID 27 (G): H 8.266 8.266 7.995 0.271 RESID 28 (V): HA 4.098 4.098 4.206 -0.108 RESID 28 (V): H 7.853 7.853 7.852 0.001 RESID 29 (D): HA 4.604 4.604 4.776 -0.172 RESID 29 (D): H 8.400 8.400 8.158 0.242 N HA C CA CB H RESID 9 (D): ----- -0.408 ----- ----- ----- -0.022 RESID 10 (Q): ----- -0.285 ----- ----- ----- 0.035 RESID 11 (M): ----- 0.333 ----- ----- ----- -0.064 RESID 12 (F): ----- 0.395 ----- ----- ----- 0.837 RESID 13 (S): ----- 0.033 ----- ----- ----- -0.341 RESID 14 (T): ----- 0.201 ----- ----- ----- -0.500 RESID 15 (L): ----- -0.202 ----- ----- ----- -0.542 RESID 16 (L): ----- 0.159 ----- ----- ----- -0.639 RESID 17 (G): ----- ----- ----- ----- ----- -0.487 RESID 18 (E): ----- 0.076 ----- ----- ----- 0.568 RESID 19 (M): ----- 0.182 ----- ----- ----- -0.432 RESID 20 (D): ----- 0.085 ----- ----- ----- 0.359 RESID 21 (L): ----- -0.086 ----- ----- ----- 0.064 RESID 23 (T): ----- -0.306 ----- ----- ----- 0.387 RESID 24 (Q): ----- 0.160 ----- ----- ----- 0.144 RESID 25 (S): ----- -0.108 ----- ----- ----- 0.422 RESID 26 (L): ----- 0.030 ----- ----- ----- -0.452 RESID 27 (G): ----- ----- ----- ----- ----- 0.271 RESID 28 (V): ----- -0.108 ----- ----- ----- 0.001 RESID 29 (D): ----- -0.172 ----- ----- ----- 0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 22 Average Difference: -0.047 +/- 0.229 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: 0.409 ppm Count: 20 Average Difference: 0.007 +/- 0.419 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.302 -0.237 RESID 9 (D): HA 4.450 4.450 4.876 -0.426 RESID 9 (D): H 8.333 8.333 8.635 -0.302 RESID 10 (Q): HA 4.126 4.126 4.263 -0.137 RESID 10 (Q): H 8.245 8.245 8.537 -0.292 RESID 11 (M): HA 4.217 4.217 3.815 0.402 RESID 11 (M): H 8.282 8.282 8.196 0.086 RESID 12 (F): HA 4.490 4.490 4.060 0.430 RESID 12 (F): H 8.110 8.110 7.104 1.006 RESID 13 (S): HA 4.299 4.299 4.255 0.044 RESID 13 (S): H 8.115 8.115 8.459 -0.344 RESID 14 (T): HA 4.179 4.179 3.927 0.252 RESID 14 (T): H 8.048 8.048 8.482 -0.434 RESID 15 (L): HA 4.123 4.123 4.280 -0.157 RESID 15 (L): H 7.900 7.900 8.544 -0.644 RESID 16 (L): HA 4.213 4.213 4.049 0.164 RESID 16 (L): H 8.048 8.048 8.720 -0.672 RESID 17 (G): H 8.208 8.208 8.723 -0.515 RESID 18 (E): HA 4.123 4.123 4.052 0.071 RESID 18 (E): H 8.149 8.149 7.578 0.571 RESID 19 (M): HA 4.286 4.286 4.119 0.167 RESID 19 (M): H 8.256 8.256 8.660 -0.404 RESID 20 (D): HA 4.443 4.443 4.368 0.075 RESID 20 (D): H 8.166 8.166 7.844 0.322 RESID 21 (L): HA 4.123 4.123 4.203 -0.080 RESID 21 (L): H 8.000 8.000 7.861 0.139 RESID 23 (T): HA 4.122 4.122 4.369 -0.247 RESID 23 (T): H 7.902 7.902 7.429 0.473 RESID 24 (Q): HA 4.220 4.220 4.051 0.169 RESID 24 (Q): H 8.105 8.105 7.903 0.202 RESID 25 (S): HA 4.335 4.335 4.367 -0.032 RESID 25 (S): H 8.210 8.210 8.321 -0.111 RESID 26 (L): HA 4.118 4.118 4.322 -0.204 RESID 26 (L): H 8.150 8.150 7.909 0.241 RESID 27 (G): H 8.266 8.266 8.326 -0.060 RESID 28 (V): HA 4.098 4.098 3.998 0.100 RESID 28 (V): H 7.853 7.853 8.164 -0.311 RESID 29 (D): HA 4.604 4.604 4.439 0.165 RESID 29 (D): H 8.400 8.400 8.967 -0.567 N HA C CA CB H RESID 9 (D): ----- -0.426 ----- ----- ----- -0.302 RESID 10 (Q): ----- -0.137 ----- ----- ----- -0.292 RESID 11 (M): ----- 0.402 ----- ----- ----- 0.086 RESID 12 (F): ----- 0.430 ----- ----- ----- 1.006 RESID 13 (S): ----- 0.044 ----- ----- ----- -0.344 RESID 14 (T): ----- 0.252 ----- ----- ----- -0.434 RESID 15 (L): ----- -0.157 ----- ----- ----- -0.644 RESID 16 (L): ----- 0.164 ----- ----- ----- -0.672 RESID 17 (G): ----- ----- ----- ----- ----- -0.515 RESID 18 (E): ----- 0.071 ----- ----- ----- 0.571 RESID 19 (M): ----- 0.167 ----- ----- ----- -0.404 RESID 20 (D): ----- 0.075 ----- ----- ----- 0.322 RESID 21 (L): ----- -0.080 ----- ----- ----- 0.139 RESID 23 (T): ----- -0.247 ----- ----- ----- 0.473 RESID 24 (Q): ----- 0.169 ----- ----- ----- 0.202 RESID 25 (S): ----- -0.032 ----- ----- ----- -0.111 RESID 26 (L): ----- -0.204 ----- ----- ----- 0.241 RESID 27 (G): ----- ----- ----- ----- ----- -0.060 RESID 28 (V): ----- 0.100 ----- ----- ----- -0.311 RESID 29 (D): ----- 0.165 ----- ----- ----- -0.567 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 22 Average Difference: -0.042 +/- 0.213 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: 0.447 ppm Count: 20 Average Difference: 0.081 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.109 -0.044 RESID 9 (D): HA 4.450 4.450 4.469 -0.019 RESID 9 (D): H 8.333 8.333 9.020 -0.687 RESID 10 (Q): HA 4.126 4.126 4.184 -0.058 RESID 10 (Q): H 8.245 8.245 8.548 -0.303 RESID 11 (M): HA 4.217 4.217 3.783 0.434 RESID 11 (M): H 8.282 8.282 8.022 0.260 RESID 12 (F): HA 4.490 4.490 4.038 0.452 RESID 12 (F): H 8.110 8.110 7.118 0.992 RESID 13 (S): HA 4.299 4.299 4.237 0.062 RESID 13 (S): H 8.115 8.115 8.553 -0.438 RESID 14 (T): HA 4.179 4.179 4.025 0.154 RESID 14 (T): H 8.048 8.048 8.536 -0.488 RESID 15 (L): HA 4.123 4.123 4.541 -0.418 RESID 15 (L): H 7.900 7.900 8.306 -0.406 RESID 16 (L): HA 4.213 4.213 4.070 0.143 RESID 16 (L): H 8.048 8.048 8.704 -0.656 RESID 17 (G): H 8.208 8.208 8.482 -0.274 RESID 18 (E): HA 4.123 4.123 4.120 0.003 RESID 18 (E): H 8.149 8.149 7.693 0.456 RESID 19 (M): HA 4.286 4.286 4.140 0.146 RESID 19 (M): H 8.256 8.256 8.586 -0.330 RESID 20 (D): HA 4.443 4.443 4.350 0.093 RESID 20 (D): H 8.166 8.166 7.953 0.213 RESID 21 (L): HA 4.123 4.123 4.271 -0.148 RESID 21 (L): H 8.000 8.000 7.759 0.241 RESID 23 (T): HA 4.122 4.122 4.332 -0.210 RESID 23 (T): H 7.902 7.902 7.366 0.536 RESID 24 (Q): HA 4.220 4.220 3.824 0.396 RESID 24 (Q): H 8.105 8.105 8.131 -0.026 RESID 25 (S): HA 4.335 4.335 3.973 0.362 RESID 25 (S): H 8.210 8.210 8.670 -0.460 RESID 26 (L): HA 4.118 4.118 4.080 0.038 RESID 26 (L): H 8.150 8.150 8.005 0.145 RESID 27 (G): H 8.266 8.266 8.142 0.124 RESID 28 (V): HA 4.098 4.098 3.930 0.168 RESID 28 (V): H 7.853 7.853 8.424 -0.571 RESID 29 (D): HA 4.604 4.604 4.921 -0.317 RESID 29 (D): H 8.400 8.400 8.371 0.029 N HA C CA CB H RESID 9 (D): ----- -0.019 ----- ----- ----- -0.687 RESID 10 (Q): ----- -0.058 ----- ----- ----- -0.303 RESID 11 (M): ----- 0.434 ----- ----- ----- 0.260 RESID 12 (F): ----- 0.452 ----- ----- ----- 0.992 RESID 13 (S): ----- 0.062 ----- ----- ----- -0.438 RESID 14 (T): ----- 0.154 ----- ----- ----- -0.488 RESID 15 (L): ----- -0.418 ----- ----- ----- -0.406 RESID 16 (L): ----- 0.143 ----- ----- ----- -0.656 RESID 17 (G): ----- ----- ----- ----- ----- -0.274 RESID 18 (E): ----- 0.003 ----- ----- ----- 0.456 RESID 19 (M): ----- 0.146 ----- ----- ----- -0.330 RESID 20 (D): ----- 0.093 ----- ----- ----- 0.213 RESID 21 (L): ----- -0.148 ----- ----- ----- 0.241 RESID 23 (T): ----- -0.210 ----- ----- ----- 0.536 RESID 24 (Q): ----- 0.396 ----- ----- ----- -0.026 RESID 25 (S): ----- 0.362 ----- ----- ----- -0.460 RESID 26 (L): ----- 0.038 ----- ----- ----- 0.145 RESID 27 (G): ----- ----- ----- ----- ----- 0.124 RESID 28 (V): ----- 0.168 ----- ----- ----- -0.571 RESID 29 (D): ----- -0.317 ----- ----- ----- 0.029 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 22 Average Difference: -0.084 +/- 0.230 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: 0.447 ppm Count: 20 Average Difference: 0.082 +/- 0.451 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.772 0.293 RESID 9 (D): HA 4.450 4.450 4.751 -0.301 RESID 9 (D): H 8.333 8.333 8.136 0.197 RESID 10 (Q): HA 4.126 4.126 4.514 -0.388 RESID 10 (Q): H 8.245 8.245 8.009 0.236 RESID 11 (M): HA 4.217 4.217 3.795 0.422 RESID 11 (M): H 8.282 8.282 8.287 -0.005 RESID 12 (F): HA 4.490 4.490 4.056 0.434 RESID 12 (F): H 8.110 8.110 6.970 1.140 RESID 13 (S): HA 4.299 4.299 4.370 -0.071 RESID 13 (S): H 8.115 8.115 8.553 -0.438 RESID 14 (T): HA 4.179 4.179 4.123 0.056 RESID 14 (T): H 8.048 8.048 8.233 -0.185 RESID 15 (L): HA 4.123 4.123 4.543 -0.420 RESID 15 (L): H 7.900 7.900 8.180 -0.280 RESID 16 (L): HA 4.213 4.213 3.979 0.234 RESID 16 (L): H 8.048 8.048 9.008 -0.960 RESID 17 (G): H 8.208 8.208 7.891 0.317 RESID 18 (E): HA 4.123 4.123 4.162 -0.039 RESID 18 (E): H 8.149 8.149 8.041 0.108 RESID 19 (M): HA 4.286 4.286 4.144 0.142 RESID 19 (M): H 8.256 8.256 8.586 -0.330 RESID 20 (D): HA 4.443 4.443 4.374 0.069 RESID 20 (D): H 8.166 8.166 7.840 0.326 RESID 21 (L): HA 4.123 4.123 4.215 -0.092 RESID 21 (L): H 8.000 8.000 7.793 0.207 RESID 23 (T): HA 4.122 4.122 4.538 -0.416 RESID 23 (T): H 7.902 7.902 7.553 0.349 RESID 24 (Q): HA 4.220 4.220 3.979 0.241 RESID 24 (Q): H 8.105 8.105 8.471 -0.366 RESID 25 (S): HA 4.335 4.335 4.472 -0.137 RESID 25 (S): H 8.210 8.210 8.221 -0.011 RESID 26 (L): HA 4.118 4.118 4.033 0.085 RESID 26 (L): H 8.150 8.150 7.971 0.179 RESID 27 (G): H 8.266 8.266 8.345 -0.079 RESID 28 (V): HA 4.098 4.098 4.299 -0.201 RESID 28 (V): H 7.853 7.853 7.794 0.059 RESID 29 (D): HA 4.604 4.604 4.901 -0.297 RESID 29 (D): H 8.400 8.400 8.381 0.019 N HA C CA CB H RESID 9 (D): ----- -0.301 ----- ----- ----- 0.197 RESID 10 (Q): ----- -0.388 ----- ----- ----- 0.236 RESID 11 (M): ----- 0.422 ----- ----- ----- -0.005 RESID 12 (F): ----- 0.434 ----- ----- ----- 1.140 RESID 13 (S): ----- -0.071 ----- ----- ----- -0.438 RESID 14 (T): ----- 0.056 ----- ----- ----- -0.185 RESID 15 (L): ----- -0.420 ----- ----- ----- -0.280 RESID 16 (L): ----- 0.234 ----- ----- ----- -0.960 RESID 17 (G): ----- ----- ----- ----- ----- 0.317 RESID 18 (E): ----- -0.039 ----- ----- ----- 0.108 RESID 19 (M): ----- 0.142 ----- ----- ----- -0.330 RESID 20 (D): ----- 0.069 ----- ----- ----- 0.326 RESID 21 (L): ----- -0.092 ----- ----- ----- 0.207 RESID 23 (T): ----- -0.416 ----- ----- ----- 0.349 RESID 24 (Q): ----- 0.241 ----- ----- ----- -0.366 RESID 25 (S): ----- -0.137 ----- ----- ----- -0.011 RESID 26 (L): ----- 0.085 ----- ----- ----- 0.179 RESID 27 (G): ----- ----- ----- ----- ----- -0.079 RESID 28 (V): ----- -0.201 ----- ----- ----- 0.059 RESID 29 (D): ----- -0.297 ----- ----- ----- 0.019 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 22 Average Difference: 0.013 +/- 0.256 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: 0.406 ppm Count: 20 Average Difference: -0.024 +/- 0.415 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.820 0.245 RESID 9 (D): HA 4.450 4.450 4.937 -0.487 RESID 9 (D): H 8.333 8.333 8.182 0.151 RESID 10 (Q): HA 4.126 4.126 4.442 -0.316 RESID 10 (Q): H 8.245 8.245 7.497 0.748 RESID 11 (M): HA 4.217 4.217 3.801 0.416 RESID 11 (M): H 8.282 8.282 7.896 0.386 RESID 12 (F): HA 4.490 4.490 4.098 0.392 RESID 12 (F): H 8.110 8.110 7.092 1.018 RESID 13 (S): HA 4.299 4.299 4.217 0.082 RESID 13 (S): H 8.115 8.115 8.276 -0.161 RESID 14 (T): HA 4.179 4.179 3.931 0.248 RESID 14 (T): H 8.048 8.048 8.483 -0.435 RESID 15 (L): HA 4.123 4.123 4.292 -0.169 RESID 15 (L): H 7.900 7.900 8.456 -0.556 RESID 16 (L): HA 4.213 4.213 4.058 0.155 RESID 16 (L): H 8.048 8.048 8.867 -0.819 RESID 17 (G): H 8.208 8.208 8.709 -0.501 RESID 18 (E): HA 4.123 4.123 4.028 0.095 RESID 18 (E): H 8.149 8.149 7.610 0.539 RESID 19 (M): HA 4.286 4.286 4.162 0.124 RESID 19 (M): H 8.256 8.256 8.589 -0.333 RESID 20 (D): HA 4.443 4.443 4.364 0.079 RESID 20 (D): H 8.166 8.166 7.847 0.319 RESID 21 (L): HA 4.123 4.123 4.206 -0.083 RESID 21 (L): H 8.000 8.000 7.573 0.427 RESID 23 (T): HA 4.122 4.122 4.390 -0.268 RESID 23 (T): H 7.902 7.902 7.509 0.393 RESID 24 (Q): HA 4.220 4.220 3.917 0.303 RESID 24 (Q): H 8.105 8.105 8.357 -0.252 RESID 25 (S): HA 4.335 4.335 4.462 -0.127 RESID 25 (S): H 8.210 8.210 8.251 -0.041 RESID 26 (L): HA 4.118 4.118 4.042 0.076 RESID 26 (L): H 8.150 8.150 7.609 0.541 RESID 27 (G): H 8.266 8.266 7.814 0.452 RESID 28 (V): HA 4.098 4.098 4.145 -0.047 RESID 28 (V): H 7.853 7.853 7.693 0.160 RESID 29 (D): HA 4.604 4.604 4.527 0.077 RESID 29 (D): H 8.400 8.400 8.450 -0.050 N HA C CA CB H RESID 9 (D): ----- -0.487 ----- ----- ----- 0.151 RESID 10 (Q): ----- -0.316 ----- ----- ----- 0.748 RESID 11 (M): ----- 0.416 ----- ----- ----- 0.386 RESID 12 (F): ----- 0.392 ----- ----- ----- 1.018 RESID 13 (S): ----- 0.082 ----- ----- ----- -0.161 RESID 14 (T): ----- 0.248 ----- ----- ----- -0.435 RESID 15 (L): ----- -0.169 ----- ----- ----- -0.556 RESID 16 (L): ----- 0.155 ----- ----- ----- -0.819 RESID 17 (G): ----- ----- ----- ----- ----- -0.501 RESID 18 (E): ----- 0.095 ----- ----- ----- 0.539 RESID 19 (M): ----- 0.124 ----- ----- ----- -0.333 RESID 20 (D): ----- 0.079 ----- ----- ----- 0.319 RESID 21 (L): ----- -0.083 ----- ----- ----- 0.427 RESID 23 (T): ----- -0.268 ----- ----- ----- 0.393 RESID 24 (Q): ----- 0.303 ----- ----- ----- -0.252 RESID 25 (S): ----- -0.127 ----- ----- ----- -0.041 RESID 26 (L): ----- 0.076 ----- ----- ----- 0.541 RESID 27 (G): ----- ----- ----- ----- ----- 0.452 RESID 28 (V): ----- -0.047 ----- ----- ----- 0.160 RESID 29 (D): ----- 0.077 ----- ----- ----- -0.050 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 22 Average Difference: -0.062 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 20 Average Difference: -0.099 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.871 0.194 RESID 9 (D): HA 4.450 4.450 4.947 -0.497 RESID 9 (D): H 8.333 8.333 8.156 0.177 RESID 10 (Q): HA 4.126 4.126 4.441 -0.315 RESID 10 (Q): H 8.245 8.245 7.564 0.681 RESID 11 (M): HA 4.217 4.217 3.737 0.480 RESID 11 (M): H 8.282 8.282 7.940 0.342 RESID 12 (F): HA 4.490 4.490 4.054 0.436 RESID 12 (F): H 8.110 8.110 6.987 1.123 RESID 13 (S): HA 4.299 4.299 4.234 0.065 RESID 13 (S): H 8.115 8.115 8.354 -0.239 RESID 14 (T): HA 4.179 4.179 3.989 0.190 RESID 14 (T): H 8.048 8.048 8.481 -0.433 RESID 15 (L): HA 4.123 4.123 4.321 -0.198 RESID 15 (L): H 7.900 7.900 8.555 -0.655 RESID 16 (L): HA 4.213 4.213 4.059 0.154 RESID 16 (L): H 8.048 8.048 8.878 -0.830 RESID 17 (G): H 8.208 8.208 8.689 -0.481 RESID 18 (E): HA 4.123 4.123 4.014 0.109 RESID 18 (E): H 8.149 8.149 7.612 0.537 RESID 19 (M): HA 4.286 4.286 4.152 0.134 RESID 19 (M): H 8.256 8.256 8.591 -0.335 RESID 20 (D): HA 4.443 4.443 4.380 0.063 RESID 20 (D): H 8.166 8.166 7.963 0.203 RESID 21 (L): HA 4.123 4.123 4.237 -0.114 RESID 21 (L): H 8.000 8.000 7.589 0.411 RESID 23 (T): HA 4.122 4.122 4.416 -0.294 RESID 23 (T): H 7.902 7.902 7.386 0.516 RESID 24 (Q): HA 4.220 4.220 3.924 0.296 RESID 24 (Q): H 8.105 8.105 8.592 -0.487 RESID 25 (S): HA 4.335 4.335 4.251 0.084 RESID 25 (S): H 8.210 8.210 8.645 -0.435 RESID 26 (L): HA 4.118 4.118 4.007 0.111 RESID 26 (L): H 8.150 8.150 7.940 0.210 RESID 27 (G): H 8.266 8.266 7.915 0.351 RESID 28 (V): HA 4.098 4.098 4.105 -0.007 RESID 28 (V): H 7.853 7.853 7.896 -0.043 RESID 29 (D): HA 4.604 4.604 4.664 -0.060 RESID 29 (D): H 8.400 8.400 7.655 0.745 N HA C CA CB H RESID 9 (D): ----- -0.497 ----- ----- ----- 0.177 RESID 10 (Q): ----- -0.315 ----- ----- ----- 0.681 RESID 11 (M): ----- 0.480 ----- ----- ----- 0.342 RESID 12 (F): ----- 0.436 ----- ----- ----- 1.123 RESID 13 (S): ----- 0.065 ----- ----- ----- -0.239 RESID 14 (T): ----- 0.190 ----- ----- ----- -0.433 RESID 15 (L): ----- -0.198 ----- ----- ----- -0.655 RESID 16 (L): ----- 0.154 ----- ----- ----- -0.830 RESID 17 (G): ----- ----- ----- ----- ----- -0.481 RESID 18 (E): ----- 0.109 ----- ----- ----- 0.537 RESID 19 (M): ----- 0.134 ----- ----- ----- -0.335 RESID 20 (D): ----- 0.063 ----- ----- ----- 0.203 RESID 21 (L): ----- -0.114 ----- ----- ----- 0.411 RESID 23 (T): ----- -0.294 ----- ----- ----- 0.516 RESID 24 (Q): ----- 0.296 ----- ----- ----- -0.487 RESID 25 (S): ----- 0.084 ----- ----- ----- -0.435 RESID 26 (L): ----- 0.111 ----- ----- ----- 0.210 RESID 27 (G): ----- ----- ----- ----- ----- 0.351 RESID 28 (V): ----- -0.007 ----- ----- ----- -0.043 RESID 29 (D): ----- -0.060 ----- ----- ----- 0.745 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 22 Average Difference: -0.064 +/- 0.236 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: 0.524 ppm Count: 20 Average Difference: -0.068 +/- 0.533 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.809 0.256 RESID 9 (D): HA 4.450 4.450 4.726 -0.276 RESID 9 (D): H 8.333 8.333 8.652 -0.319 RESID 10 (Q): HA 4.126 4.126 4.483 -0.357 RESID 10 (Q): H 8.245 8.245 8.315 -0.070 RESID 11 (M): HA 4.217 4.217 3.803 0.414 RESID 11 (M): H 8.282 8.282 8.164 0.118 RESID 12 (F): HA 4.490 4.490 4.047 0.443 RESID 12 (F): H 8.110 8.110 7.141 0.969 RESID 13 (S): HA 4.299 4.299 4.237 0.062 RESID 13 (S): H 8.115 8.115 8.539 -0.424 RESID 14 (T): HA 4.179 4.179 3.948 0.231 RESID 14 (T): H 8.048 8.048 8.388 -0.340 RESID 15 (L): HA 4.123 4.123 4.240 -0.117 RESID 15 (L): H 7.900 7.900 8.486 -0.586 RESID 16 (L): HA 4.213 4.213 4.062 0.151 RESID 16 (L): H 8.048 8.048 8.836 -0.788 RESID 17 (G): H 8.208 8.208 8.719 -0.511 RESID 18 (E): HA 4.123 4.123 4.097 0.026 RESID 18 (E): H 8.149 8.149 7.595 0.554 RESID 19 (M): HA 4.286 4.286 4.169 0.117 RESID 19 (M): H 8.256 8.256 8.593 -0.337 RESID 20 (D): HA 4.443 4.443 4.375 0.068 RESID 20 (D): H 8.166 8.166 7.867 0.299 RESID 21 (L): HA 4.123 4.123 4.202 -0.079 RESID 21 (L): H 8.000 8.000 7.613 0.387 RESID 23 (T): HA 4.122 4.122 4.505 -0.383 RESID 23 (T): H 7.902 7.902 7.514 0.388 RESID 24 (Q): HA 4.220 4.220 3.949 0.271 RESID 24 (Q): H 8.105 8.105 8.495 -0.390 RESID 25 (S): HA 4.335 4.335 4.458 -0.123 RESID 25 (S): H 8.210 8.210 8.201 0.009 RESID 26 (L): HA 4.118 4.118 4.079 0.039 RESID 26 (L): H 8.150 8.150 7.627 0.523 RESID 27 (G): H 8.266 8.266 8.341 -0.075 RESID 28 (V): HA 4.098 4.098 3.901 0.197 RESID 28 (V): H 7.853 7.853 8.158 -0.305 RESID 29 (D): HA 4.604 4.604 4.492 0.112 RESID 29 (D): H 8.400 8.400 8.205 0.195 N HA C CA CB H RESID 9 (D): ----- -0.276 ----- ----- ----- -0.319 RESID 10 (Q): ----- -0.357 ----- ----- ----- -0.070 RESID 11 (M): ----- 0.414 ----- ----- ----- 0.118 RESID 12 (F): ----- 0.443 ----- ----- ----- 0.969 RESID 13 (S): ----- 0.062 ----- ----- ----- -0.424 RESID 14 (T): ----- 0.231 ----- ----- ----- -0.340 RESID 15 (L): ----- -0.117 ----- ----- ----- -0.586 RESID 16 (L): ----- 0.151 ----- ----- ----- -0.788 RESID 17 (G): ----- ----- ----- ----- ----- -0.511 RESID 18 (E): ----- 0.026 ----- ----- ----- 0.554 RESID 19 (M): ----- 0.117 ----- ----- ----- -0.337 RESID 20 (D): ----- 0.068 ----- ----- ----- 0.299 RESID 21 (L): ----- -0.079 ----- ----- ----- 0.387 RESID 23 (T): ----- -0.383 ----- ----- ----- 0.388 RESID 24 (Q): ----- 0.271 ----- ----- ----- -0.390 RESID 25 (S): ----- -0.123 ----- ----- ----- 0.009 RESID 26 (L): ----- 0.039 ----- ----- ----- 0.523 RESID 27 (G): ----- ----- ----- ----- ----- -0.075 RESID 28 (V): ----- 0.197 ----- ----- ----- -0.305 RESID 29 (D): ----- 0.112 ----- ----- ----- 0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 22 Average Difference: -0.064 +/- 0.218 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: 0.445 ppm Count: 20 Average Difference: 0.035 +/- 0.455 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.866 0.199 RESID 9 (D): HA 4.450 4.450 4.768 -0.318 RESID 9 (D): H 8.333 8.333 8.688 -0.355 RESID 10 (Q): HA 4.126 4.126 4.383 -0.257 RESID 10 (Q): H 8.245 8.245 8.327 -0.082 RESID 11 (M): HA 4.217 4.217 3.790 0.427 RESID 11 (M): H 8.282 8.282 8.178 0.104 RESID 12 (F): HA 4.490 4.490 4.042 0.448 RESID 12 (F): H 8.110 8.110 7.119 0.991 RESID 13 (S): HA 4.299 4.299 4.162 0.137 RESID 13 (S): H 8.115 8.115 8.367 -0.252 RESID 14 (T): HA 4.179 4.179 3.988 0.191 RESID 14 (T): H 8.048 8.048 8.326 -0.279 RESID 15 (L): HA 4.123 4.123 4.289 -0.166 RESID 15 (L): H 7.900 7.900 8.339 -0.439 RESID 16 (L): HA 4.213 4.213 4.085 0.128 RESID 16 (L): H 8.048 8.048 8.971 -0.923 RESID 17 (G): H 8.208 8.208 8.502 -0.294 RESID 18 (E): HA 4.123 4.123 4.026 0.097 RESID 18 (E): H 8.149 8.149 7.636 0.513 RESID 19 (M): HA 4.286 4.286 4.222 0.064 RESID 19 (M): H 8.256 8.256 8.308 -0.052 RESID 20 (D): HA 4.443 4.443 4.383 0.060 RESID 20 (D): H 8.166 8.166 8.222 -0.056 RESID 21 (L): HA 4.123 4.123 4.151 -0.028 RESID 21 (L): H 8.000 8.000 7.513 0.487 RESID 23 (T): HA 4.122 4.122 4.457 -0.335 RESID 23 (T): H 7.902 7.902 7.666 0.236 RESID 24 (Q): HA 4.220 4.220 4.027 0.193 RESID 24 (Q): H 8.105 8.105 8.747 -0.642 RESID 25 (S): HA 4.335 4.335 4.531 -0.196 RESID 25 (S): H 8.210 8.210 8.106 0.104 RESID 26 (L): HA 4.118 4.118 4.255 -0.137 RESID 26 (L): H 8.150 8.150 7.656 0.494 RESID 27 (G): H 8.266 8.266 8.289 -0.023 RESID 28 (V): HA 4.098 4.098 4.168 -0.070 RESID 28 (V): H 7.853 7.853 7.488 0.365 RESID 29 (D): HA 4.604 4.604 4.419 0.185 RESID 29 (D): H 8.400 8.400 8.241 0.159 N HA C CA CB H RESID 9 (D): ----- -0.318 ----- ----- ----- -0.355 RESID 10 (Q): ----- -0.257 ----- ----- ----- -0.082 RESID 11 (M): ----- 0.427 ----- ----- ----- 0.104 RESID 12 (F): ----- 0.448 ----- ----- ----- 0.991 RESID 13 (S): ----- 0.137 ----- ----- ----- -0.252 RESID 14 (T): ----- 0.191 ----- ----- ----- -0.279 RESID 15 (L): ----- -0.166 ----- ----- ----- -0.439 RESID 16 (L): ----- 0.128 ----- ----- ----- -0.923 RESID 17 (G): ----- ----- ----- ----- ----- -0.294 RESID 18 (E): ----- 0.097 ----- ----- ----- 0.513 RESID 19 (M): ----- 0.064 ----- ----- ----- -0.052 RESID 20 (D): ----- 0.060 ----- ----- ----- -0.056 RESID 21 (L): ----- -0.028 ----- ----- ----- 0.487 RESID 23 (T): ----- -0.335 ----- ----- ----- 0.236 RESID 24 (Q): ----- 0.193 ----- ----- ----- -0.642 RESID 25 (S): ----- -0.196 ----- ----- ----- 0.104 RESID 26 (L): ----- -0.137 ----- ----- ----- 0.494 RESID 27 (G): ----- ----- ----- ----- ----- -0.023 RESID 28 (V): ----- -0.070 ----- ----- ----- 0.365 RESID 29 (D): ----- 0.185 ----- ----- ----- 0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 22 Average Difference: -0.048 +/- 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: 0.435 ppm Count: 20 Average Difference: -0.003 +/- 0.446 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.606 0.459 RESID 9 (D): HA 4.450 4.450 4.450 0.000 RESID 9 (D): H 8.333 8.333 9.043 -0.710 RESID 10 (Q): HA 4.126 4.126 4.217 -0.091 RESID 10 (Q): H 8.245 8.245 8.191 0.054 RESID 11 (M): HA 4.217 4.217 3.738 0.479 RESID 11 (M): H 8.282 8.282 8.112 0.170 RESID 12 (F): HA 4.490 4.490 4.049 0.441 RESID 12 (F): H 8.110 8.110 6.997 1.113 RESID 13 (S): HA 4.299 4.299 4.334 -0.035 RESID 13 (S): H 8.115 8.115 8.455 -0.340 RESID 14 (T): HA 4.179 4.179 4.047 0.132 RESID 14 (T): H 8.048 8.048 8.475 -0.427 RESID 15 (L): HA 4.123 4.123 4.460 -0.338 RESID 15 (L): H 7.900 7.900 8.232 -0.332 RESID 16 (L): HA 4.213 4.213 4.062 0.151 RESID 16 (L): H 8.048 8.048 8.714 -0.666 RESID 17 (G): H 8.208 8.208 8.538 -0.330 RESID 18 (E): HA 4.123 4.123 4.173 -0.050 RESID 18 (E): H 8.149 8.149 7.664 0.485 RESID 19 (M): HA 4.286 4.286 4.141 0.145 RESID 19 (M): H 8.256 8.256 8.610 -0.354 RESID 20 (D): HA 4.443 4.443 4.356 0.087 RESID 20 (D): H 8.166 8.166 7.995 0.171 RESID 21 (L): HA 4.123 4.123 4.235 -0.112 RESID 21 (L): H 8.000 8.000 7.846 0.154 RESID 23 (T): HA 4.122 4.122 4.375 -0.253 RESID 23 (T): H 7.902 7.902 7.465 0.437 RESID 24 (Q): HA 4.220 4.220 3.882 0.338 RESID 24 (Q): H 8.105 8.105 8.395 -0.290 RESID 25 (S): HA 4.335 4.335 4.475 -0.140 RESID 25 (S): H 8.210 8.210 8.199 0.011 RESID 26 (L): HA 4.118 4.118 4.204 -0.086 RESID 26 (L): H 8.150 8.150 7.928 0.222 RESID 27 (G): H 8.266 8.266 7.876 0.390 RESID 28 (V): HA 4.098 4.098 3.596 0.502 RESID 28 (V): H 7.853 7.853 7.795 0.058 RESID 29 (D): HA 4.604 4.604 4.748 -0.144 RESID 29 (D): H 8.400 8.400 8.000 0.400 N HA C CA CB H RESID 9 (D): ----- 0.000 ----- ----- ----- -0.710 RESID 10 (Q): ----- -0.091 ----- ----- ----- 0.054 RESID 11 (M): ----- 0.479 ----- ----- ----- 0.170 RESID 12 (F): ----- 0.441 ----- ----- ----- 1.113 RESID 13 (S): ----- -0.035 ----- ----- ----- -0.340 RESID 14 (T): ----- 0.132 ----- ----- ----- -0.427 RESID 15 (L): ----- -0.338 ----- ----- ----- -0.332 RESID 16 (L): ----- 0.151 ----- ----- ----- -0.666 RESID 17 (G): ----- ----- ----- ----- ----- -0.330 RESID 18 (E): ----- -0.050 ----- ----- ----- 0.485 RESID 19 (M): ----- 0.145 ----- ----- ----- -0.354 RESID 20 (D): ----- 0.087 ----- ----- ----- 0.171 RESID 21 (L): ----- -0.112 ----- ----- ----- 0.154 RESID 23 (T): ----- -0.253 ----- ----- ----- 0.437 RESID 24 (Q): ----- 0.338 ----- ----- ----- -0.290 RESID 25 (S): ----- -0.140 ----- ----- ----- 0.011 RESID 26 (L): ----- -0.086 ----- ----- ----- 0.222 RESID 27 (G): ----- ----- ----- ----- ----- 0.390 RESID 28 (V): ----- 0.502 ----- ----- ----- 0.058 RESID 29 (D): ----- -0.144 ----- ----- ----- 0.400 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: 22 Average Difference: -0.094 +/- 0.243 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: 20 Average Difference: -0.011 +/- 0.446 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.230 -0.165 RESID 9 (D): HA 4.450 4.450 4.682 -0.232 RESID 9 (D): H 8.333 8.333 8.449 -0.116 RESID 10 (Q): HA 4.126 4.126 4.598 -0.472 RESID 10 (Q): H 8.245 8.245 8.021 0.224 RESID 11 (M): HA 4.217 4.217 3.762 0.455 RESID 11 (M): H 8.282 8.282 8.339 -0.057 RESID 12 (F): HA 4.490 4.490 4.066 0.424 RESID 12 (F): H 8.110 8.110 7.154 0.956 RESID 13 (S): HA 4.299 4.299 4.217 0.082 RESID 13 (S): H 8.115 8.115 8.451 -0.336 RESID 14 (T): HA 4.179 4.179 3.925 0.254 RESID 14 (T): H 8.048 8.048 8.438 -0.390 RESID 15 (L): HA 4.123 4.123 4.235 -0.112 RESID 15 (L): H 7.900 7.900 8.449 -0.549 RESID 16 (L): HA 4.213 4.213 4.016 0.197 RESID 16 (L): H 8.048 8.048 8.821 -0.773 RESID 17 (G): H 8.208 8.208 8.818 -0.610 RESID 18 (E): HA 4.123 4.123 4.047 0.076 RESID 18 (E): H 8.149 8.149 7.722 0.427 RESID 19 (M): HA 4.286 4.286 4.144 0.142 RESID 19 (M): H 8.256 8.256 8.692 -0.436 RESID 20 (D): HA 4.443 4.443 4.305 0.138 RESID 20 (D): H 8.166 8.166 8.041 0.125 RESID 21 (L): HA 4.123 4.123 4.204 -0.081 RESID 21 (L): H 8.000 8.000 7.704 0.296 RESID 23 (T): HA 4.122 4.122 4.475 -0.353 RESID 23 (T): H 7.902 7.902 7.482 0.420 RESID 24 (Q): HA 4.220 4.220 3.917 0.303 RESID 24 (Q): H 8.105 8.105 8.501 -0.396 RESID 25 (S): HA 4.335 4.335 4.506 -0.171 RESID 25 (S): H 8.210 8.210 8.431 -0.221 RESID 26 (L): HA 4.118 4.118 4.045 0.073 RESID 26 (L): H 8.150 8.150 7.994 0.156 RESID 27 (G): H 8.266 8.266 8.263 0.003 RESID 28 (V): HA 4.098 4.098 4.303 -0.205 RESID 28 (V): H 7.853 7.853 8.041 -0.188 RESID 29 (D): HA 4.604 4.604 4.494 0.110 RESID 29 (D): H 8.400 8.400 8.248 0.152 N HA C CA CB H RESID 9 (D): ----- -0.232 ----- ----- ----- -0.116 RESID 10 (Q): ----- -0.472 ----- ----- ----- 0.224 RESID 11 (M): ----- 0.455 ----- ----- ----- -0.057 RESID 12 (F): ----- 0.424 ----- ----- ----- 0.956 RESID 13 (S): ----- 0.082 ----- ----- ----- -0.336 RESID 14 (T): ----- 0.254 ----- ----- ----- -0.390 RESID 15 (L): ----- -0.112 ----- ----- ----- -0.549 RESID 16 (L): ----- 0.197 ----- ----- ----- -0.773 RESID 17 (G): ----- ----- ----- ----- ----- -0.610 RESID 18 (E): ----- 0.076 ----- ----- ----- 0.427 RESID 19 (M): ----- 0.142 ----- ----- ----- -0.436 RESID 20 (D): ----- 0.138 ----- ----- ----- 0.125 RESID 21 (L): ----- -0.081 ----- ----- ----- 0.296 RESID 23 (T): ----- -0.353 ----- ----- ----- 0.420 RESID 24 (Q): ----- 0.303 ----- ----- ----- -0.396 RESID 25 (S): ----- -0.171 ----- ----- ----- -0.221 RESID 26 (L): ----- 0.073 ----- ----- ----- 0.156 RESID 27 (G): ----- ----- ----- ----- ----- 0.003 RESID 28 (V): ----- -0.205 ----- ----- ----- -0.188 RESID 29 (D): ----- 0.110 ----- ----- ----- 0.152 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: 22 Average Difference: -0.024 +/- 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: 0.416 ppm Count: 20 Average Difference: 0.066 +/- 0.421 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.202 -0.137 RESID 9 (D): HA 4.450 4.450 4.651 -0.201 RESID 9 (D): H 8.333 8.333 8.593 -0.260 RESID 10 (Q): HA 4.126 4.126 4.625 -0.499 RESID 10 (Q): H 8.245 8.245 8.291 -0.046 RESID 11 (M): HA 4.217 4.217 3.787 0.430 RESID 11 (M): H 8.282 8.282 8.277 0.005 RESID 12 (F): HA 4.490 4.490 4.051 0.439 RESID 12 (F): H 8.110 8.110 7.032 1.078 RESID 13 (S): HA 4.299 4.299 4.295 0.004 RESID 13 (S): H 8.115 8.115 8.613 -0.498 RESID 14 (T): HA 4.179 4.179 4.037 0.142 RESID 14 (T): H 8.048 8.048 8.348 -0.300 RESID 15 (L): HA 4.123 4.123 4.458 -0.335 RESID 15 (L): H 7.900 7.900 8.264 -0.364 RESID 16 (L): HA 4.213 4.213 4.075 0.138 RESID 16 (L): H 8.048 8.048 8.858 -0.810 RESID 17 (G): H 8.208 8.208 8.605 -0.397 RESID 18 (E): HA 4.123 4.123 4.169 -0.046 RESID 18 (E): H 8.149 8.149 7.643 0.506 RESID 19 (M): HA 4.286 4.286 4.146 0.140 RESID 19 (M): H 8.256 8.256 8.588 -0.332 RESID 20 (D): HA 4.443 4.443 4.361 0.082 RESID 20 (D): H 8.166 8.166 7.903 0.263 RESID 21 (L): HA 4.123 4.123 4.215 -0.092 RESID 21 (L): H 8.000 8.000 7.809 0.191 RESID 23 (T): HA 4.122 4.122 4.446 -0.324 RESID 23 (T): H 7.902 7.902 7.489 0.413 RESID 24 (Q): HA 4.220 4.220 3.958 0.262 RESID 24 (Q): H 8.105 8.105 8.434 -0.329 RESID 25 (S): HA 4.335 4.335 4.487 -0.152 RESID 25 (S): H 8.210 8.210 8.278 -0.068 RESID 26 (L): HA 4.118 4.118 4.137 -0.019 RESID 26 (L): H 8.150 8.150 7.697 0.453 RESID 27 (G): H 8.266 8.266 8.538 -0.272 RESID 28 (V): HA 4.098 4.098 4.201 -0.103 RESID 28 (V): H 7.853 7.853 7.451 0.402 RESID 29 (D): HA 4.604 4.604 4.795 -0.191 RESID 29 (D): H 8.400 8.400 9.118 -0.718 N HA C CA CB H RESID 9 (D): ----- -0.201 ----- ----- ----- -0.260 RESID 10 (Q): ----- -0.499 ----- ----- ----- -0.046 RESID 11 (M): ----- 0.430 ----- ----- ----- 0.005 RESID 12 (F): ----- 0.439 ----- ----- ----- 1.078 RESID 13 (S): ----- 0.004 ----- ----- ----- -0.498 RESID 14 (T): ----- 0.142 ----- ----- ----- -0.300 RESID 15 (L): ----- -0.335 ----- ----- ----- -0.364 RESID 16 (L): ----- 0.138 ----- ----- ----- -0.810 RESID 17 (G): ----- ----- ----- ----- ----- -0.397 RESID 18 (E): ----- -0.046 ----- ----- ----- 0.506 RESID 19 (M): ----- 0.140 ----- ----- ----- -0.332 RESID 20 (D): ----- 0.082 ----- ----- ----- 0.263 RESID 21 (L): ----- -0.092 ----- ----- ----- 0.191 RESID 23 (T): ----- -0.324 ----- ----- ----- 0.413 RESID 24 (Q): ----- 0.262 ----- ----- ----- -0.329 RESID 25 (S): ----- -0.152 ----- ----- ----- -0.068 RESID 26 (L): ----- -0.019 ----- ----- ----- 0.453 RESID 27 (G): ----- ----- ----- ----- ----- -0.272 RESID 28 (V): ----- -0.103 ----- ----- ----- 0.402 RESID 29 (D): ----- -0.191 ----- ----- ----- -0.718 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 22 Average Difference: -0.008 +/- 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: 0.460 ppm Count: 20 Average Difference: 0.054 +/- 0.468 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.207 -0.142 RESID 9 (D): HA 4.450 4.450 4.634 -0.184 RESID 9 (D): H 8.333 8.333 8.640 -0.307 RESID 10 (Q): HA 4.126 4.126 4.533 -0.407 RESID 10 (Q): H 8.245 8.245 8.464 -0.219 RESID 11 (M): HA 4.217 4.217 3.788 0.429 RESID 11 (M): H 8.282 8.282 8.220 0.062 RESID 12 (F): HA 4.490 4.490 4.059 0.431 RESID 12 (F): H 8.110 8.110 7.091 1.019 RESID 13 (S): HA 4.299 4.299 4.262 0.037 RESID 13 (S): H 8.115 8.115 8.534 -0.419 RESID 14 (T): HA 4.179 4.179 3.960 0.219 RESID 14 (T): H 8.048 8.048 8.115 -0.067 RESID 15 (L): HA 4.123 4.123 4.272 -0.149 RESID 15 (L): H 7.900 7.900 8.787 -0.887 RESID 16 (L): HA 4.213 4.213 4.051 0.162 RESID 16 (L): H 8.048 8.048 8.868 -0.820 RESID 17 (G): H 8.208 8.208 8.427 -0.219 RESID 18 (E): HA 4.123 4.123 4.042 0.081 RESID 18 (E): H 8.149 8.149 7.577 0.572 RESID 19 (M): HA 4.286 4.286 4.128 0.158 RESID 19 (M): H 8.256 8.256 8.651 -0.395 RESID 20 (D): HA 4.443 4.443 4.401 0.042 RESID 20 (D): H 8.166 8.166 7.885 0.281 RESID 21 (L): HA 4.123 4.123 4.167 -0.044 RESID 21 (L): H 8.000 8.000 7.844 0.156 RESID 23 (T): HA 4.122 4.122 4.430 -0.308 RESID 23 (T): H 7.902 7.902 7.643 0.259 RESID 24 (Q): HA 4.220 4.220 4.125 0.095 RESID 24 (Q): H 8.105 8.105 7.751 0.354 RESID 25 (S): HA 4.335 4.335 4.248 0.087 RESID 25 (S): H 8.210 8.210 8.232 -0.022 RESID 26 (L): HA 4.118 4.118 4.084 0.034 RESID 26 (L): H 8.150 8.150 8.201 -0.051 RESID 27 (G): H 8.266 8.266 8.480 -0.214 RESID 28 (V): HA 4.098 4.098 3.969 0.129 RESID 28 (V): H 7.853 7.853 7.903 -0.050 RESID 29 (D): HA 4.604 4.604 4.691 -0.087 RESID 29 (D): H 8.400 8.400 8.661 -0.261 N HA C CA CB H RESID 9 (D): ----- -0.184 ----- ----- ----- -0.307 RESID 10 (Q): ----- -0.407 ----- ----- ----- -0.219 RESID 11 (M): ----- 0.429 ----- ----- ----- 0.062 RESID 12 (F): ----- 0.431 ----- ----- ----- 1.019 RESID 13 (S): ----- 0.037 ----- ----- ----- -0.419 RESID 14 (T): ----- 0.219 ----- ----- ----- -0.067 RESID 15 (L): ----- -0.149 ----- ----- ----- -0.887 RESID 16 (L): ----- 0.162 ----- ----- ----- -0.820 RESID 17 (G): ----- ----- ----- ----- ----- -0.219 RESID 18 (E): ----- 0.081 ----- ----- ----- 0.572 RESID 19 (M): ----- 0.158 ----- ----- ----- -0.395 RESID 20 (D): ----- 0.042 ----- ----- ----- 0.281 RESID 21 (L): ----- -0.044 ----- ----- ----- 0.156 RESID 23 (T): ----- -0.308 ----- ----- ----- 0.259 RESID 24 (Q): ----- 0.095 ----- ----- ----- 0.354 RESID 25 (S): ----- 0.087 ----- ----- ----- -0.022 RESID 26 (L): ----- 0.034 ----- ----- ----- -0.051 RESID 27 (G): ----- ----- ----- ----- ----- -0.214 RESID 28 (V): ----- 0.129 ----- ----- ----- -0.050 RESID 29 (D): ----- -0.087 ----- ----- ----- -0.261 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: 22 Average Difference: -0.044 +/- 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: 0.434 ppm Count: 20 Average Difference: 0.061 +/- 0.441 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.228 0.837 RESID 9 (D): HA 4.450 4.450 4.309 0.141 RESID 9 (D): H 8.333 8.333 8.748 -0.415 RESID 10 (Q): HA 4.126 4.126 4.214 -0.088 RESID 10 (Q): H 8.245 8.245 8.324 -0.079 RESID 11 (M): HA 4.217 4.217 3.751 0.466 RESID 11 (M): H 8.282 8.282 7.536 0.746 RESID 12 (F): HA 4.490 4.490 4.060 0.430 RESID 12 (F): H 8.110 8.110 6.983 1.127 RESID 13 (S): HA 4.299 4.299 4.361 -0.062 RESID 13 (S): H 8.115 8.115 8.592 -0.477 RESID 14 (T): HA 4.179 4.179 4.127 0.052 RESID 14 (T): H 8.048 8.048 8.207 -0.159 RESID 15 (L): HA 4.123 4.123 4.555 -0.432 RESID 15 (L): H 7.900 7.900 8.114 -0.214 RESID 16 (L): HA 4.213 4.213 3.998 0.215 RESID 16 (L): H 8.048 8.048 9.111 -1.063 RESID 17 (G): H 8.208 8.208 7.769 0.439 RESID 18 (E): HA 4.123 4.123 4.192 -0.069 RESID 18 (E): H 8.149 8.149 7.982 0.167 RESID 19 (M): HA 4.286 4.286 4.108 0.178 RESID 19 (M): H 8.256 8.256 8.630 -0.374 RESID 20 (D): HA 4.443 4.443 4.380 0.063 RESID 20 (D): H 8.166 8.166 7.902 0.264 RESID 21 (L): HA 4.123 4.123 4.234 -0.111 RESID 21 (L): H 8.000 8.000 8.184 -0.184 RESID 23 (T): HA 4.122 4.122 4.370 -0.248 RESID 23 (T): H 7.902 7.902 7.377 0.525 RESID 24 (Q): HA 4.220 4.220 4.009 0.211 RESID 24 (Q): H 8.105 8.105 7.894 0.211 RESID 25 (S): HA 4.335 4.335 4.377 -0.042 RESID 25 (S): H 8.210 8.210 8.403 -0.193 RESID 26 (L): HA 4.118 4.118 4.326 -0.208 RESID 26 (L): H 8.150 8.150 7.972 0.178 RESID 27 (G): H 8.266 8.266 8.240 0.026 RESID 28 (V): HA 4.098 4.098 3.985 0.113 RESID 28 (V): H 7.853 7.853 8.224 -0.371 RESID 29 (D): HA 4.604 4.604 4.464 0.140 RESID 29 (D): H 8.400 8.400 8.759 -0.359 N HA C CA CB H RESID 9 (D): ----- 0.141 ----- ----- ----- -0.415 RESID 10 (Q): ----- -0.088 ----- ----- ----- -0.079 RESID 11 (M): ----- 0.466 ----- ----- ----- 0.746 RESID 12 (F): ----- 0.430 ----- ----- ----- 1.127 RESID 13 (S): ----- -0.062 ----- ----- ----- -0.477 RESID 14 (T): ----- 0.052 ----- ----- ----- -0.159 RESID 15 (L): ----- -0.432 ----- ----- ----- -0.214 RESID 16 (L): ----- 0.215 ----- ----- ----- -1.063 RESID 17 (G): ----- ----- ----- ----- ----- 0.439 RESID 18 (E): ----- -0.069 ----- ----- ----- 0.167 RESID 19 (M): ----- 0.178 ----- ----- ----- -0.374 RESID 20 (D): ----- 0.063 ----- ----- ----- 0.264 RESID 21 (L): ----- -0.111 ----- ----- ----- -0.184 RESID 23 (T): ----- -0.248 ----- ----- ----- 0.525 RESID 24 (Q): ----- 0.211 ----- ----- ----- 0.211 RESID 25 (S): ----- -0.042 ----- ----- ----- -0.193 RESID 26 (L): ----- -0.208 ----- ----- ----- 0.178 RESID 27 (G): ----- ----- ----- ----- ----- 0.026 RESID 28 (V): ----- 0.113 ----- ----- ----- -0.371 RESID 29 (D): ----- 0.140 ----- ----- ----- -0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 22 Average Difference: -0.088 +/- 0.266 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: 20 Average Difference: 0.010 +/- 0.490 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 4.252 -0.187 RESID 9 (D): HA 4.450 4.450 4.673 -0.223 RESID 9 (D): H 8.333 8.333 7.811 0.522 RESID 10 (Q): HA 4.126 4.126 3.983 0.143 RESID 10 (Q): H 8.245 8.245 8.631 -0.386 RESID 11 (M): HA 4.217 4.217 3.825 0.392 RESID 11 (M): H 8.282 8.282 7.816 0.466 RESID 12 (F): HA 4.490 4.490 4.082 0.408 RESID 12 (F): H 8.110 8.110 7.032 1.078 RESID 13 (S): HA 4.299 4.299 4.144 0.155 RESID 13 (S): H 8.115 8.115 8.991 -0.876 RESID 14 (T): HA 4.179 4.179 4.039 0.140 RESID 14 (T): H 8.048 8.048 8.274 -0.226 RESID 15 (L): HA 4.123 4.123 4.323 -0.200 RESID 15 (L): H 7.900 7.900 8.381 -0.481 RESID 16 (L): HA 4.213 4.213 4.100 0.113 RESID 16 (L): H 8.048 8.048 9.072 -1.024 RESID 17 (G): H 8.208 8.208 8.287 -0.079 RESID 18 (E): HA 4.123 4.123 4.016 0.107 RESID 18 (E): H 8.149 8.149 7.642 0.507 RESID 19 (M): HA 4.286 4.286 4.230 0.056 RESID 19 (M): H 8.256 8.256 8.383 -0.127 RESID 20 (D): HA 4.443 4.443 4.396 0.047 RESID 20 (D): H 8.166 8.166 8.212 -0.046 RESID 21 (L): HA 4.123 4.123 4.147 -0.024 RESID 21 (L): H 8.000 8.000 7.498 0.502 RESID 23 (T): HA 4.122 4.122 4.411 -0.289 RESID 23 (T): H 7.902 7.902 7.592 0.310 RESID 24 (Q): HA 4.220 4.220 4.048 0.172 RESID 24 (Q): H 8.105 8.105 8.600 -0.495 RESID 25 (S): HA 4.335 4.335 4.515 -0.180 RESID 25 (S): H 8.210 8.210 8.055 0.155 RESID 26 (L): HA 4.118 4.118 4.652 -0.534 RESID 26 (L): H 8.150 8.150 8.032 0.118 RESID 27 (G): H 8.266 8.266 8.583 -0.317 RESID 28 (V): HA 4.098 4.098 4.168 -0.070 RESID 28 (V): H 7.853 7.853 7.712 0.141 RESID 29 (D): HA 4.604 4.604 4.710 -0.106 RESID 29 (D): H 8.400 8.400 7.967 0.433 N HA C CA CB H RESID 9 (D): ----- -0.223 ----- ----- ----- 0.522 RESID 10 (Q): ----- 0.143 ----- ----- ----- -0.386 RESID 11 (M): ----- 0.392 ----- ----- ----- 0.466 RESID 12 (F): ----- 0.408 ----- ----- ----- 1.078 RESID 13 (S): ----- 0.155 ----- ----- ----- -0.876 RESID 14 (T): ----- 0.140 ----- ----- ----- -0.226 RESID 15 (L): ----- -0.200 ----- ----- ----- -0.481 RESID 16 (L): ----- 0.113 ----- ----- ----- -1.024 RESID 17 (G): ----- ----- ----- ----- ----- -0.079 RESID 18 (E): ----- 0.107 ----- ----- ----- 0.507 RESID 19 (M): ----- 0.056 ----- ----- ----- -0.127 RESID 20 (D): ----- 0.047 ----- ----- ----- -0.046 RESID 21 (L): ----- -0.024 ----- ----- ----- 0.502 RESID 23 (T): ----- -0.289 ----- ----- ----- 0.310 RESID 24 (Q): ----- 0.172 ----- ----- ----- -0.495 RESID 25 (S): ----- -0.180 ----- ----- ----- 0.155 RESID 26 (L): ----- -0.534 ----- ----- ----- 0.118 RESID 27 (G): ----- ----- ----- ----- ----- -0.317 RESID 28 (V): ----- -0.070 ----- ----- ----- 0.141 RESID 29 (D): ----- -0.106 ----- ----- ----- 0.433 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 22 Average Difference: -0.031 +/- 0.235 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: 0.506 ppm Count: 20 Average Difference: -0.009 +/- 0.519 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.411 0.654 RESID 9 (D): HA 4.450 4.450 4.388 0.062 RESID 9 (D): H 8.333 8.333 8.753 -0.420 RESID 10 (Q): HA 4.126 4.126 4.059 0.067 RESID 10 (Q): H 8.245 8.245 8.458 -0.213 RESID 11 (M): HA 4.217 4.217 3.792 0.425 RESID 11 (M): H 8.282 8.282 7.618 0.664 RESID 12 (F): HA 4.490 4.490 4.069 0.421 RESID 12 (F): H 8.110 8.110 7.162 0.948 RESID 13 (S): HA 4.299 4.299 4.272 0.027 RESID 13 (S): H 8.115 8.115 8.352 -0.237 RESID 14 (T): HA 4.179 4.179 3.960 0.219 RESID 14 (T): H 8.048 8.048 8.583 -0.535 RESID 15 (L): HA 4.123 4.123 4.323 -0.200 RESID 15 (L): H 7.900 7.900 8.503 -0.603 RESID 16 (L): HA 4.213 4.213 4.046 0.167 RESID 16 (L): H 8.048 8.048 8.593 -0.545 RESID 17 (G): H 8.208 8.208 8.745 -0.537 RESID 18 (E): HA 4.123 4.123 4.017 0.106 RESID 18 (E): H 8.149 8.149 7.601 0.548 RESID 19 (M): HA 4.286 4.286 4.126 0.160 RESID 19 (M): H 8.256 8.256 8.612 -0.356 RESID 20 (D): HA 4.443 4.443 4.357 0.086 RESID 20 (D): H 8.166 8.166 7.838 0.328 RESID 21 (L): HA 4.123 4.123 4.240 -0.117 RESID 21 (L): H 8.000 8.000 7.675 0.325 RESID 23 (T): HA 4.122 4.122 4.409 -0.287 RESID 23 (T): H 7.902 7.902 7.353 0.549 RESID 24 (Q): HA 4.220 4.220 3.835 0.385 RESID 24 (Q): H 8.105 8.105 8.012 0.093 RESID 25 (S): HA 4.335 4.335 3.912 0.423 RESID 25 (S): H 8.210 8.210 8.614 -0.404 RESID 26 (L): HA 4.118 4.118 4.060 0.058 RESID 26 (L): H 8.150 8.150 8.121 0.029 RESID 27 (G): H 8.266 8.266 8.076 0.190 RESID 28 (V): HA 4.098 4.098 3.837 0.261 RESID 28 (V): H 7.853 7.853 7.794 0.059 RESID 29 (D): HA 4.604 4.604 4.779 -0.175 RESID 29 (D): H 8.400 8.400 8.100 0.300 N HA C CA CB H RESID 9 (D): ----- 0.062 ----- ----- ----- -0.420 RESID 10 (Q): ----- 0.067 ----- ----- ----- -0.213 RESID 11 (M): ----- 0.425 ----- ----- ----- 0.664 RESID 12 (F): ----- 0.421 ----- ----- ----- 0.948 RESID 13 (S): ----- 0.027 ----- ----- ----- -0.237 RESID 14 (T): ----- 0.219 ----- ----- ----- -0.535 RESID 15 (L): ----- -0.200 ----- ----- ----- -0.603 RESID 16 (L): ----- 0.167 ----- ----- ----- -0.545 RESID 17 (G): ----- ----- ----- ----- ----- -0.537 RESID 18 (E): ----- 0.106 ----- ----- ----- 0.548 RESID 19 (M): ----- 0.160 ----- ----- ----- -0.356 RESID 20 (D): ----- 0.086 ----- ----- ----- 0.328 RESID 21 (L): ----- -0.117 ----- ----- ----- 0.325 RESID 23 (T): ----- -0.287 ----- ----- ----- 0.549 RESID 24 (Q): ----- 0.385 ----- ----- ----- 0.093 RESID 25 (S): ----- 0.423 ----- ----- ----- -0.404 RESID 26 (L): ----- 0.058 ----- ----- ----- 0.029 RESID 27 (G): ----- ----- ----- ----- ----- 0.190 RESID 28 (V): ----- 0.261 ----- ----- ----- 0.059 RESID 29 (D): ----- -0.175 ----- ----- ----- 0.300 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 22 Average Difference: -0.135 +/- 0.230 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: 0.453 ppm Count: 20 Average Difference: -0.009 +/- 0.464 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 8 (I): HA 4.065 4.065 3.675 0.390 RESID 9 (D): HA 4.450 4.450 4.656 -0.206 RESID 9 (D): H 8.333 8.333 8.350 -0.017 RESID 10 (Q): HA 4.126 4.126 4.495 -0.369 RESID 10 (Q): H 8.245 8.245 8.420 -0.175 RESID 11 (M): HA 4.217 4.217 3.766 0.451 RESID 11 (M): H 8.282 8.282 8.158 0.124 RESID 12 (F): HA 4.490 4.490 4.067 0.423 RESID 12 (F): H 8.110 8.110 6.862 1.248 RESID 13 (S): HA 4.299 4.299 4.343 -0.044 RESID 13 (S): H 8.115 8.115 8.803 -0.688 RESID 14 (T): HA 4.179 4.179 4.159 0.020 RESID 14 (T): H 8.048 8.048 7.892 0.156 RESID 15 (L): HA 4.123 4.123 4.735 -0.612 RESID 15 (L): H 7.900 7.900 8.340 -0.440 RESID 16 (L): HA 4.213 4.213 4.103 0.110 RESID 16 (L): H 8.048 8.048 8.821 -0.773 RESID 17 (G): H 8.208 8.208 8.015 0.193 RESID 18 (E): HA 4.123 4.123 4.122 0.001 RESID 18 (E): H 8.149 8.149 7.769 0.380 RESID 19 (M): HA 4.286 4.286 4.107 0.179 RESID 19 (M): H 8.256 8.256 8.534 -0.278 RESID 20 (D): HA 4.443 4.443 4.374 0.069 RESID 20 (D): H 8.166 8.166 7.827 0.339 RESID 21 (L): HA 4.123 4.123 4.228 -0.105 RESID 21 (L): H 8.000 8.000 7.992 0.008 RESID 23 (T): HA 4.122 4.122 4.427 -0.305 RESID 23 (T): H 7.902 7.902 7.603 0.299 RESID 24 (Q): HA 4.220 4.220 4.670 -0.450 RESID 24 (Q): H 8.105 8.105 7.675 0.430 RESID 25 (S): HA 4.335 4.335 4.392 -0.057 RESID 25 (S): H 8.210 8.210 8.881 -0.671 RESID 26 (L): HA 4.118 4.118 4.424 -0.306 RESID 26 (L): H 8.150 8.150 8.487 -0.337 RESID 27 (G): H 8.266 8.266 8.400 -0.134 RESID 28 (V): HA 4.098 4.098 4.146 -0.048 RESID 28 (V): H 7.853 7.853 7.589 0.264 RESID 29 (D): HA 4.604 4.604 4.601 0.003 RESID 29 (D): H 8.400 8.400 7.988 0.412 N HA C CA CB H RESID 9 (D): ----- -0.206 ----- ----- ----- -0.017 RESID 10 (Q): ----- -0.369 ----- ----- ----- -0.175 RESID 11 (M): ----- 0.451 ----- ----- ----- 0.124 RESID 12 (F): ----- 0.423 ----- ----- ----- 1.248 RESID 13 (S): ----- -0.044 ----- ----- ----- -0.688 RESID 14 (T): ----- 0.020 ----- ----- ----- 0.156 RESID 15 (L): ----- -0.612 ----- ----- ----- -0.440 RESID 16 (L): ----- 0.110 ----- ----- ----- -0.773 RESID 17 (G): ----- ----- ----- ----- ----- 0.193 RESID 18 (E): ----- 0.001 ----- ----- ----- 0.380 RESID 19 (M): ----- 0.179 ----- ----- ----- -0.278 RESID 20 (D): ----- 0.069 ----- ----- ----- 0.339 RESID 21 (L): ----- -0.105 ----- ----- ----- 0.008 RESID 23 (T): ----- -0.305 ----- ----- ----- 0.299 RESID 24 (Q): ----- -0.450 ----- ----- ----- 0.430 RESID 25 (S): ----- -0.057 ----- ----- ----- -0.671 RESID 26 (L): ----- -0.306 ----- ----- ----- -0.337 RESID 27 (G): ----- ----- ----- ----- ----- -0.134 RESID 28 (V): ----- -0.048 ----- ----- ----- 0.264 RESID 29 (D): ----- 0.003 ----- ----- ----- 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: 0.268 ppm Count: 22 Average Difference: 0.026 +/- 0.273 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: 0.467 ppm Count: 20 Average Difference: -0.017 +/- 0.479 ppm