For BMRB entry 17884: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.973 0.124 RESID 2 (A): CA 50.938 50.938 52.532 -1.594 RESID 2 (A): CB 17.269 17.269 20.393 -3.124 RESID 2 (A): H 8.360 8.360 8.338 0.022 RESID 3 (E): HA 4.040 4.040 4.312 -0.272 RESID 3 (E): H 8.289 8.289 8.428 -0.139 RESID 4 (F): HA 4.365 4.365 4.279 0.086 RESID 4 (F): CB 37.497 37.497 38.035 -0.538 RESID 4 (F): H 8.238 8.238 7.850 0.388 RESID 5 (G): CA 43.344 43.344 44.741 -1.397 RESID 5 (G): H 8.353 8.353 7.423 0.930 RESID 6 (H): HA 4.430 4.430 4.351 0.079 RESID 6 (H): H 8.090 8.090 7.388 0.702 RESID 7 (D): HA 4.484 4.484 4.330 0.154 RESID 7 (D): CA 52.317 52.317 55.701 -3.384 RESID 7 (D): H 8.425 8.425 8.103 0.322 RESID 8 (S): HA 4.188 4.188 4.280 -0.092 RESID 8 (S): CA 57.528 57.528 57.276 0.252 RESID 8 (S): CB 61.930 61.930 65.178 -3.248 RESID 8 (S): H 8.353 8.353 7.296 1.057 RESID 9 (G): CA 43.517 43.517 44.871 -1.354 RESID 9 (G): H 8.420 8.420 8.305 0.115 RESID 10 (F): HA 4.390 4.390 4.688 -0.298 RESID 10 (F): CA 56.552 56.552 58.242 -1.690 RESID 10 (F): CB 37.790 37.790 39.136 -1.346 RESID 10 (F): H 7.964 7.964 7.467 0.497 RESID 11 (E): HA 4.111 4.111 4.320 -0.209 RESID 11 (E): H 8.353 8.353 7.476 0.877 RESID 12 (V): HA 3.831 3.831 3.713 0.118 RESID 12 (V): CA 61.507 61.507 63.003 -1.496 RESID 12 (V): CB 30.679 30.679 31.888 -1.209 RESID 12 (V): H 8.152 8.152 7.958 0.194 RESID 13 (R): HA 4.093 4.093 4.366 -0.273 RESID 13 (R): CA 54.632 54.632 54.842 -0.210 RESID 13 (R): H 8.158 8.158 8.258 -0.100 RESID 14 (H): HA 4.531 4.531 4.337 0.194 RESID 14 (H): H 8.287 8.287 8.703 -0.416 RESID 15 (Q): HA 4.158 4.158 4.251 -0.093 RESID 15 (Q): CA 54.010 54.010 56.352 -2.342 RESID 15 (Q): H 8.286 8.286 9.137 -0.851 N HA C CA CB H RESID 3 (E): ----- -0.272 ----- ----- ----- -0.139 RESID 4 (F): ----- 0.086 ----- ----- -0.538 0.388 RESID 5 (G): ----- ----- ----- -1.397 ----- 0.930 RESID 6 (H): ----- 0.079 ----- ----- ----- 0.702 RESID 7 (D): ----- 0.154 ----- -3.384 ----- 0.322 RESID 8 (S): ----- -0.092 ----- 0.252 -3.248 1.057 RESID 9 (G): ----- ----- ----- -1.354 ----- 0.115 RESID 10 (F): ----- -0.298 ----- -1.690 -1.346 0.497 RESID 11 (E): ----- -0.209 ----- ----- ----- 0.877 RESID 12 (V): ----- 0.118 ----- -1.496 -1.209 0.194 RESID 13 (R): ----- -0.273 ----- -0.210 ----- -0.100 RESID 14 (H): ----- 0.194 ----- ----- ----- -0.416 RESID 15 (Q): ----- -0.093 ----- -2.342 ----- -0.851 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 16 Average Difference: 0.136 +/- 0.237 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: 1.778 ppm Count: 9 Average Difference: 1.468 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 2.185 ppm Count: 5 Average Difference: 1.893 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 14 Average Difference: -0.257 +/- 0.541 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.626 0.471 RESID 2 (A): CA 50.938 50.938 52.506 -1.568 RESID 2 (A): CB 17.269 17.269 19.959 -2.690 RESID 2 (A): H 8.360 8.360 8.248 0.112 RESID 3 (E): HA 4.040 4.040 4.304 -0.264 RESID 3 (E): H 8.289 8.289 8.504 -0.215 RESID 4 (F): HA 4.365 4.365 4.297 0.068 RESID 4 (F): CB 37.497 37.497 37.916 -0.419 RESID 4 (F): H 8.238 8.238 7.973 0.265 RESID 5 (G): CA 43.344 43.344 44.856 -1.512 RESID 5 (G): H 8.353 8.353 7.521 0.832 RESID 6 (H): HA 4.430 4.430 4.677 -0.247 RESID 6 (H): H 8.090 8.090 7.495 0.595 RESID 7 (D): HA 4.484 4.484 4.457 0.027 RESID 7 (D): CA 52.317 52.317 54.165 -1.848 RESID 7 (D): H 8.425 8.425 8.288 0.137 RESID 8 (S): HA 4.188 4.188 4.427 -0.239 RESID 8 (S): CA 57.528 57.528 57.736 -0.208 RESID 8 (S): CB 61.930 61.930 64.023 -2.093 RESID 8 (S): H 8.353 8.353 6.765 1.588 RESID 9 (G): CA 43.517 43.517 45.029 -1.512 RESID 9 (G): H 8.420 8.420 8.371 0.049 RESID 10 (F): HA 4.390 4.390 4.867 -0.477 RESID 10 (F): CA 56.552 56.552 58.116 -1.564 RESID 10 (F): CB 37.790 37.790 39.552 -1.762 RESID 10 (F): H 7.964 7.964 7.615 0.349 RESID 11 (E): HA 4.111 4.111 4.292 -0.181 RESID 11 (E): H 8.353 8.353 7.868 0.485 RESID 12 (V): HA 3.831 3.831 3.662 0.169 RESID 12 (V): CA 61.507 61.507 63.088 -1.581 RESID 12 (V): CB 30.679 30.679 31.761 -1.082 RESID 12 (V): H 8.152 8.152 7.905 0.247 RESID 13 (R): HA 4.093 4.093 4.469 -0.376 RESID 13 (R): CA 54.632 54.632 53.438 1.194 RESID 13 (R): H 8.158 8.158 8.330 -0.172 RESID 14 (H): HA 4.531 4.531 4.254 0.277 RESID 14 (H): H 8.287 8.287 8.615 -0.328 RESID 15 (Q): HA 4.158 4.158 4.503 -0.345 RESID 15 (Q): CA 54.010 54.010 54.590 -0.580 RESID 15 (Q): H 8.286 8.286 7.954 0.332 N HA C CA CB H RESID 3 (E): ----- -0.264 ----- ----- ----- -0.215 RESID 4 (F): ----- 0.068 ----- ----- -0.419 0.265 RESID 5 (G): ----- ----- ----- -1.512 ----- 0.832 RESID 6 (H): ----- -0.247 ----- ----- ----- 0.595 RESID 7 (D): ----- 0.027 ----- -1.848 ----- 0.137 RESID 8 (S): ----- -0.239 ----- -0.208 -2.093 1.588 RESID 9 (G): ----- ----- ----- -1.512 ----- 0.049 RESID 10 (F): ----- -0.477 ----- -1.564 -1.762 0.349 RESID 11 (E): ----- -0.181 ----- ----- ----- 0.485 RESID 12 (V): ----- 0.169 ----- -1.581 -1.082 0.247 RESID 13 (R): ----- -0.376 ----- 1.194 ----- -0.172 RESID 14 (H): ----- 0.277 ----- ----- ----- -0.328 RESID 15 (Q): ----- -0.345 ----- -0.580 ----- 0.332 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 16 Average Difference: 0.177 +/- 0.297 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: 1.382 ppm Count: 9 Average Difference: 1.020 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.793 ppm Count: 5 Average Difference: 1.609 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 14 Average Difference: -0.305 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.323 0.774 RESID 2 (A): CA 50.938 50.938 51.581 -0.643 RESID 2 (A): CB 17.269 17.269 19.209 -1.940 RESID 2 (A): H 8.360 8.360 7.984 0.376 RESID 3 (E): HA 4.040 4.040 4.432 -0.392 RESID 3 (E): H 8.289 8.289 8.731 -0.442 RESID 4 (F): HA 4.365 4.365 4.466 -0.101 RESID 4 (F): CB 37.497 37.497 38.427 -0.930 RESID 4 (F): H 8.238 8.238 7.505 0.733 RESID 5 (G): CA 43.344 43.344 45.083 -1.739 RESID 5 (G): H 8.353 8.353 7.506 0.847 RESID 6 (H): HA 4.430 4.430 4.610 -0.180 RESID 6 (H): H 8.090 8.090 7.249 0.841 RESID 7 (D): HA 4.484 4.484 4.397 0.087 RESID 7 (D): CA 52.317 52.317 51.792 0.525 RESID 7 (D): H 8.425 8.425 7.262 1.163 RESID 8 (S): HA 4.188 4.188 3.983 0.205 RESID 8 (S): CA 57.528 57.528 60.329 -2.801 RESID 8 (S): CB 61.930 61.930 63.168 -1.238 RESID 8 (S): H 8.353 8.353 8.151 0.202 RESID 9 (G): CA 43.517 43.517 45.387 -1.870 RESID 9 (G): H 8.420 8.420 8.096 0.324 RESID 10 (F): HA 4.390 4.390 4.548 -0.158 RESID 10 (F): CA 56.552 56.552 57.962 -1.410 RESID 10 (F): CB 37.790 37.790 39.047 -1.257 RESID 10 (F): H 7.964 7.964 7.528 0.436 RESID 11 (E): HA 4.111 4.111 4.427 -0.316 RESID 11 (E): H 8.353 8.353 7.785 0.568 RESID 12 (V): HA 3.831 3.831 3.954 -0.123 RESID 12 (V): CA 61.507 61.507 63.370 -1.863 RESID 12 (V): CB 30.679 30.679 32.163 -1.484 RESID 12 (V): H 8.152 8.152 8.169 -0.017 RESID 13 (R): HA 4.093 4.093 4.270 -0.177 RESID 13 (R): CA 54.632 54.632 55.344 -0.713 RESID 13 (R): H 8.158 8.158 8.405 -0.247 RESID 14 (H): HA 4.531 4.531 4.406 0.125 RESID 14 (H): H 8.287 8.287 8.702 -0.415 RESID 15 (Q): HA 4.158 4.158 4.538 -0.380 RESID 15 (Q): CA 54.010 54.010 54.914 -0.904 RESID 15 (Q): H 8.286 8.286 8.708 -0.422 N HA C CA CB H RESID 3 (E): ----- -0.392 ----- ----- ----- -0.442 RESID 4 (F): ----- -0.101 ----- ----- -0.930 0.733 RESID 5 (G): ----- ----- ----- -1.739 ----- 0.847 RESID 6 (H): ----- -0.180 ----- ----- ----- 0.841 RESID 7 (D): ----- 0.087 ----- 0.525 ----- 1.163 RESID 8 (S): ----- 0.205 ----- -2.801 -1.238 0.202 RESID 9 (G): ----- ----- ----- -1.870 ----- 0.324 RESID 10 (F): ----- -0.158 ----- -1.410 -1.257 0.436 RESID 11 (E): ----- -0.316 ----- ----- ----- 0.568 RESID 12 (V): ----- -0.123 ----- -1.863 -1.484 -0.017 RESID 13 (R): ----- -0.177 ----- -0.713 ----- -0.247 RESID 14 (H): ----- 0.125 ----- ----- ----- -0.415 RESID 15 (Q): ----- -0.380 ----- -0.904 ----- -0.422 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 16 Average Difference: 0.115 +/- 0.321 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: 1.558 ppm Count: 9 Average Difference: 1.269 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 5 Average Difference: 1.370 +/- 0.375 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 14 Average Difference: -0.282 +/- 0.527 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.769 0.328 RESID 2 (A): CA 50.938 50.938 52.500 -1.562 RESID 2 (A): CB 17.269 17.269 20.075 -2.806 RESID 2 (A): H 8.360 8.360 8.304 0.056 RESID 3 (E): HA 4.040 4.040 4.342 -0.302 RESID 3 (E): H 8.289 8.289 8.574 -0.285 RESID 4 (F): HA 4.365 4.365 4.360 0.005 RESID 4 (F): CB 37.497 37.497 38.406 -0.909 RESID 4 (F): H 8.238 8.238 7.206 1.032 RESID 5 (G): CA 43.344 43.344 44.994 -1.650 RESID 5 (G): H 8.353 8.353 7.309 1.044 RESID 6 (H): HA 4.430 4.430 3.814 0.616 RESID 6 (H): H 8.090 8.090 7.399 0.691 RESID 7 (D): HA 4.484 4.484 4.304 0.180 RESID 7 (D): CA 52.317 52.317 56.343 -4.026 RESID 7 (D): H 8.425 8.425 7.831 0.594 RESID 8 (S): HA 4.188 4.188 3.709 0.479 RESID 8 (S): CA 57.528 57.528 58.265 -0.737 RESID 8 (S): CB 61.930 61.930 63.493 -1.563 RESID 8 (S): H 8.353 8.353 7.429 0.924 RESID 9 (G): CA 43.517 43.517 45.096 -1.579 RESID 9 (G): H 8.420 8.420 8.061 0.359 RESID 10 (F): HA 4.390 4.390 4.670 -0.280 RESID 10 (F): CA 56.552 56.552 58.032 -1.480 RESID 10 (F): CB 37.790 37.790 38.454 -0.664 RESID 10 (F): H 7.964 7.964 7.493 0.471 RESID 11 (E): HA 4.111 4.111 4.356 -0.245 RESID 11 (E): H 8.353 8.353 8.078 0.275 RESID 12 (V): HA 3.831 3.831 4.082 -0.251 RESID 12 (V): CA 61.507 61.507 62.197 -0.690 RESID 12 (V): CB 30.679 30.679 32.818 -2.139 RESID 12 (V): H 8.152 8.152 7.954 0.198 RESID 13 (R): HA 4.093 4.093 4.377 -0.284 RESID 13 (R): CA 54.632 54.632 55.637 -1.005 RESID 13 (R): H 8.158 8.158 8.325 -0.167 RESID 14 (H): HA 4.531 4.531 4.337 0.194 RESID 14 (H): H 8.287 8.287 8.728 -0.441 RESID 15 (Q): HA 4.158 4.158 4.189 -0.031 RESID 15 (Q): CA 54.010 54.010 57.414 -3.404 RESID 15 (Q): H 8.286 8.286 8.664 -0.378 N HA C CA CB H RESID 3 (E): ----- -0.302 ----- ----- ----- -0.285 RESID 4 (F): ----- 0.005 ----- ----- -0.909 1.032 RESID 5 (G): ----- ----- ----- -1.650 ----- 1.044 RESID 6 (H): ----- 0.616 ----- ----- ----- 0.691 RESID 7 (D): ----- 0.180 ----- -4.026 ----- 0.594 RESID 8 (S): ----- 0.479 ----- -0.737 -1.563 0.924 RESID 9 (G): ----- ----- ----- -1.579 ----- 0.359 RESID 10 (F): ----- -0.280 ----- -1.480 -0.664 0.471 RESID 11 (E): ----- -0.245 ----- ----- ----- 0.275 RESID 12 (V): ----- -0.251 ----- -0.690 -2.139 0.198 RESID 13 (R): ----- -0.284 ----- -1.005 ----- -0.167 RESID 14 (H): ----- 0.194 ----- ----- ----- -0.441 RESID 15 (Q): ----- -0.031 ----- -3.404 ----- -0.378 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 16 Average Difference: 0.045 +/- 0.322 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: 2.099 ppm Count: 9 Average Difference: 1.793 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.797 ppm Count: 5 Average Difference: 1.616 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 14 Average Difference: -0.312 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.425 0.672 RESID 2 (A): CA 50.938 50.938 52.984 -2.046 RESID 2 (A): CB 17.269 17.269 19.459 -2.190 RESID 2 (A): H 8.360 8.360 8.166 0.194 RESID 3 (E): HA 4.040 4.040 4.315 -0.275 RESID 3 (E): H 8.289 8.289 8.647 -0.358 RESID 4 (F): HA 4.365 4.365 4.384 -0.019 RESID 4 (F): CB 37.497 37.497 38.169 -0.672 RESID 4 (F): H 8.238 8.238 7.778 0.460 RESID 5 (G): CA 43.344 43.344 44.941 -1.597 RESID 5 (G): H 8.353 8.353 7.736 0.617 RESID 6 (H): HA 4.430 4.430 4.433 -0.003 RESID 6 (H): H 8.090 8.090 7.515 0.575 RESID 7 (D): HA 4.484 4.484 4.342 0.142 RESID 7 (D): CA 52.317 52.317 54.160 -1.843 RESID 7 (D): H 8.425 8.425 7.833 0.592 RESID 8 (S): HA 4.188 4.188 4.477 -0.289 RESID 8 (S): CA 57.528 57.528 57.686 -0.158 RESID 8 (S): CB 61.930 61.930 63.721 -1.791 RESID 8 (S): H 8.353 8.353 6.744 1.609 RESID 9 (G): CA 43.517 43.517 45.456 -1.939 RESID 9 (G): H 8.420 8.420 8.134 0.286 RESID 10 (F): HA 4.390 4.390 4.778 -0.388 RESID 10 (F): CA 56.552 56.552 58.257 -1.705 RESID 10 (F): CB 37.790 37.790 39.489 -1.699 RESID 10 (F): H 7.964 7.964 6.794 1.170 RESID 11 (E): HA 4.111 4.111 4.299 -0.188 RESID 11 (E): H 8.353 8.353 7.878 0.475 RESID 12 (V): HA 3.831 3.831 3.914 -0.083 RESID 12 (V): CA 61.507 61.507 61.986 -0.479 RESID 12 (V): CB 30.679 30.679 32.633 -1.954 RESID 12 (V): H 8.152 8.152 7.909 0.243 RESID 13 (R): HA 4.093 4.093 4.230 -0.137 RESID 13 (R): CA 54.632 54.632 55.348 -0.716 RESID 13 (R): H 8.158 8.158 8.366 -0.208 RESID 14 (H): HA 4.531 4.531 4.236 0.295 RESID 14 (H): H 8.287 8.287 8.645 -0.358 RESID 15 (Q): HA 4.158 4.158 4.226 -0.068 RESID 15 (Q): CA 54.010 54.010 56.296 -2.286 RESID 15 (Q): H 8.286 8.286 8.875 -0.589 N HA C CA CB H RESID 3 (E): ----- -0.275 ----- ----- ----- -0.358 RESID 4 (F): ----- -0.019 ----- ----- -0.672 0.460 RESID 5 (G): ----- ----- ----- -1.597 ----- 0.617 RESID 6 (H): ----- -0.003 ----- ----- ----- 0.575 RESID 7 (D): ----- 0.142 ----- -1.843 ----- 0.592 RESID 8 (S): ----- -0.289 ----- -0.158 -1.791 1.609 RESID 9 (G): ----- ----- ----- -1.939 ----- 0.286 RESID 10 (F): ----- -0.388 ----- -1.705 -1.699 1.170 RESID 11 (E): ----- -0.188 ----- ----- ----- 0.475 RESID 12 (V): ----- -0.083 ----- -0.479 -1.954 0.243 RESID 13 (R): ----- -0.137 ----- -0.716 ----- -0.208 RESID 14 (H): ----- 0.295 ----- ----- ----- -0.358 RESID 15 (Q): ----- -0.068 ----- -2.286 ----- -0.589 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 16 Average Difference: 0.130 +/- 0.315 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: 1.591 ppm Count: 9 Average Difference: 1.419 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 5 Average Difference: 1.661 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 14 Average Difference: -0.336 +/- 0.601 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 2.878 1.219 RESID 2 (A): CA 50.938 50.938 52.665 -1.727 RESID 2 (A): CB 17.269 17.269 17.576 -0.307 RESID 2 (A): H 8.360 8.360 8.283 0.077 RESID 3 (E): HA 4.040 4.040 4.147 -0.107 RESID 3 (E): H 8.289 8.289 8.361 -0.072 RESID 4 (F): HA 4.365 4.365 4.267 0.098 RESID 4 (F): CB 37.497 37.497 37.751 -0.253 RESID 4 (F): H 8.238 8.238 7.337 0.901 RESID 5 (G): CA 43.344 43.344 44.729 -1.385 RESID 5 (G): H 8.353 8.353 7.528 0.825 RESID 6 (H): HA 4.430 4.430 3.637 0.793 RESID 6 (H): H 8.090 8.090 7.303 0.787 RESID 7 (D): HA 4.484 4.484 4.395 0.089 RESID 7 (D): CA 52.317 52.317 55.269 -2.952 RESID 7 (D): H 8.425 8.425 8.352 0.073 RESID 8 (S): HA 4.188 4.188 4.110 0.078 RESID 8 (S): CA 57.528 57.528 57.890 -0.362 RESID 8 (S): CB 61.930 61.930 63.772 -1.842 RESID 8 (S): H 8.353 8.353 7.419 0.934 RESID 9 (G): CA 43.517 43.517 44.673 -1.156 RESID 9 (G): H 8.420 8.420 8.013 0.407 RESID 10 (F): HA 4.390 4.390 4.537 -0.147 RESID 10 (F): CA 56.552 56.552 59.949 -3.397 RESID 10 (F): CB 37.790 37.790 38.711 -0.921 RESID 10 (F): H 7.964 7.964 7.323 0.641 RESID 11 (E): HA 4.111 4.111 4.349 -0.238 RESID 11 (E): H 8.353 8.353 8.087 0.266 RESID 12 (V): HA 3.831 3.831 4.001 -0.170 RESID 12 (V): CA 61.507 61.507 62.178 -0.671 RESID 12 (V): CB 30.679 30.679 32.651 -1.972 RESID 12 (V): H 8.152 8.152 7.781 0.371 RESID 13 (R): HA 4.093 4.093 4.327 -0.234 RESID 13 (R): CA 54.632 54.632 55.035 -0.404 RESID 13 (R): H 8.158 8.158 8.315 -0.157 RESID 14 (H): HA 4.531 4.531 4.504 0.027 RESID 14 (H): H 8.287 8.287 8.391 -0.104 RESID 15 (Q): HA 4.158 4.158 4.328 -0.170 RESID 15 (Q): CA 54.010 54.010 55.279 -1.269 RESID 15 (Q): H 8.286 8.286 9.158 -0.872 N HA C CA CB H RESID 3 (E): ----- -0.107 ----- ----- ----- -0.072 RESID 4 (F): ----- 0.098 ----- ----- -0.253 0.901 RESID 5 (G): ----- ----- ----- -1.385 ----- 0.825 RESID 6 (H): ----- 0.793 ----- ----- ----- 0.787 RESID 7 (D): ----- 0.089 ----- -2.952 ----- 0.073 RESID 8 (S): ----- 0.078 ----- -0.362 -1.842 0.934 RESID 9 (G): ----- ----- ----- -1.156 ----- 0.407 RESID 10 (F): ----- -0.147 ----- -3.397 -0.921 0.641 RESID 11 (E): ----- -0.238 ----- ----- ----- 0.266 RESID 12 (V): ----- -0.170 ----- -0.671 -1.972 0.371 RESID 13 (R): ----- -0.234 ----- -0.404 ----- -0.157 RESID 14 (H): ----- 0.027 ----- ----- ----- -0.104 RESID 15 (Q): ----- -0.170 ----- -1.269 ----- -0.872 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 16 Average Difference: -0.004 +/- 0.433 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: 1.790 ppm Count: 9 Average Difference: 1.480 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 5 Average Difference: 1.059 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 14 Average Difference: -0.291 +/- 0.511 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.483 0.614 RESID 2 (A): CA 50.938 50.938 52.312 -1.374 RESID 2 (A): CB 17.269 17.269 19.201 -1.932 RESID 2 (A): H 8.360 8.360 8.014 0.346 RESID 3 (E): HA 4.040 4.040 4.419 -0.379 RESID 3 (E): H 8.289 8.289 8.774 -0.485 RESID 4 (F): HA 4.365 4.365 4.416 -0.051 RESID 4 (F): CB 37.497 37.497 37.838 -0.341 RESID 4 (F): H 8.238 8.238 7.639 0.599 RESID 5 (G): CA 43.344 43.344 44.982 -1.638 RESID 5 (G): H 8.353 8.353 7.511 0.842 RESID 6 (H): HA 4.430 4.430 4.345 0.085 RESID 6 (H): H 8.090 8.090 7.288 0.802 RESID 7 (D): HA 4.484 4.484 4.434 0.050 RESID 7 (D): CA 52.317 52.317 54.364 -2.047 RESID 7 (D): H 8.425 8.425 8.073 0.352 RESID 8 (S): HA 4.188 4.188 4.395 -0.207 RESID 8 (S): CA 57.528 57.528 57.777 -0.249 RESID 8 (S): CB 61.930 61.930 63.613 -1.683 RESID 8 (S): H 8.353 8.353 7.030 1.323 RESID 9 (G): CA 43.517 43.517 45.234 -1.717 RESID 9 (G): H 8.420 8.420 8.244 0.176 RESID 10 (F): HA 4.390 4.390 4.856 -0.466 RESID 10 (F): CA 56.552 56.552 58.138 -1.586 RESID 10 (F): CB 37.790 37.790 40.395 -2.606 RESID 10 (F): H 7.964 7.964 7.269 0.695 RESID 11 (E): HA 4.111 4.111 4.251 -0.140 RESID 11 (E): H 8.353 8.353 7.451 0.902 RESID 12 (V): HA 3.831 3.831 3.846 -0.015 RESID 12 (V): CA 61.507 61.507 62.455 -0.948 RESID 12 (V): CB 30.679 30.679 32.197 -1.518 RESID 12 (V): H 8.152 8.152 7.937 0.215 RESID 13 (R): HA 4.093 4.093 4.201 -0.108 RESID 13 (R): CA 54.632 54.632 55.661 -1.029 RESID 13 (R): H 8.158 8.158 8.374 -0.216 RESID 14 (H): HA 4.531 4.531 4.339 0.192 RESID 14 (H): H 8.287 8.287 8.568 -0.281 RESID 15 (Q): HA 4.158 4.158 4.428 -0.270 RESID 15 (Q): CA 54.010 54.010 55.910 -1.900 RESID 15 (Q): H 8.286 8.286 9.042 -0.756 N HA C CA CB H RESID 3 (E): ----- -0.379 ----- ----- ----- -0.485 RESID 4 (F): ----- -0.051 ----- ----- -0.341 0.599 RESID 5 (G): ----- ----- ----- -1.638 ----- 0.842 RESID 6 (H): ----- 0.085 ----- ----- ----- 0.802 RESID 7 (D): ----- 0.050 ----- -2.047 ----- 0.352 RESID 8 (S): ----- -0.207 ----- -0.249 -1.683 1.323 RESID 9 (G): ----- ----- ----- -1.717 ----- 0.176 RESID 10 (F): ----- -0.466 ----- -1.586 -2.606 0.695 RESID 11 (E): ----- -0.140 ----- ----- ----- 0.902 RESID 12 (V): ----- -0.015 ----- -0.948 -1.518 0.215 RESID 13 (R): ----- -0.108 ----- -1.029 ----- -0.216 RESID 14 (H): ----- 0.192 ----- ----- ----- -0.281 RESID 15 (Q): ----- -0.270 ----- -1.900 ----- -0.756 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 16 Average Difference: 0.157 +/- 0.306 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: 1.485 ppm Count: 9 Average Difference: 1.388 +/- 0.562 ppm DATA CS_STAT_INFO CB RMS: 1.776 ppm Count: 5 Average Difference: 1.616 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 14 Average Difference: -0.322 +/- 0.592 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.505 0.592 RESID 2 (A): CA 50.938 50.938 51.907 -0.969 RESID 2 (A): CB 17.269 17.269 19.555 -2.285 RESID 2 (A): H 8.360 8.360 7.954 0.406 RESID 3 (E): HA 4.040 4.040 4.422 -0.382 RESID 3 (E): H 8.289 8.289 8.764 -0.475 RESID 4 (F): HA 4.365 4.365 4.316 0.049 RESID 4 (F): CB 37.497 37.497 38.178 -0.681 RESID 4 (F): H 8.238 8.238 7.330 0.908 RESID 5 (G): CA 43.344 43.344 44.727 -1.383 RESID 5 (G): H 8.353 8.353 7.563 0.790 RESID 6 (H): HA 4.430 4.430 4.126 0.304 RESID 6 (H): H 8.090 8.090 7.193 0.897 RESID 7 (D): HA 4.484 4.484 4.093 0.391 RESID 7 (D): CA 52.317 52.317 52.842 -0.525 RESID 7 (D): H 8.425 8.425 7.229 1.196 RESID 8 (S): HA 4.188 4.188 4.079 0.109 RESID 8 (S): CA 57.528 57.528 60.044 -2.516 RESID 8 (S): CB 61.930 61.930 62.871 -0.941 RESID 8 (S): H 8.353 8.353 8.532 -0.179 RESID 9 (G): CA 43.517 43.517 44.864 -1.347 RESID 9 (G): H 8.420 8.420 8.165 0.255 RESID 10 (F): HA 4.390 4.390 4.790 -0.400 RESID 10 (F): CA 56.552 56.552 58.365 -1.813 RESID 10 (F): CB 37.790 37.790 38.964 -1.174 RESID 10 (F): H 7.964 7.964 6.926 1.038 RESID 11 (E): HA 4.111 4.111 4.397 -0.286 RESID 11 (E): H 8.353 8.353 7.942 0.411 RESID 12 (V): HA 3.831 3.831 3.835 -0.004 RESID 12 (V): CA 61.507 61.507 62.918 -1.411 RESID 12 (V): CB 30.679 30.679 32.114 -1.435 RESID 12 (V): H 8.152 8.152 8.172 -0.020 RESID 13 (R): HA 4.093 4.093 4.156 -0.063 RESID 13 (R): CA 54.632 54.632 54.945 -0.313 RESID 13 (R): H 8.158 8.158 8.444 -0.286 RESID 14 (H): HA 4.531 4.531 4.373 0.158 RESID 14 (H): H 8.287 8.287 8.521 -0.234 RESID 15 (Q): HA 4.158 4.158 4.429 -0.271 RESID 15 (Q): CA 54.010 54.010 54.928 -0.918 RESID 15 (Q): H 8.286 8.286 8.292 -0.006 N HA C CA CB H RESID 3 (E): ----- -0.382 ----- ----- ----- -0.475 RESID 4 (F): ----- 0.049 ----- ----- -0.681 0.908 RESID 5 (G): ----- ----- ----- -1.383 ----- 0.790 RESID 6 (H): ----- 0.304 ----- ----- ----- 0.897 RESID 7 (D): ----- 0.391 ----- -0.525 ----- 1.196 RESID 8 (S): ----- 0.109 ----- -2.516 -0.941 -0.179 RESID 9 (G): ----- ----- ----- -1.347 ----- 0.255 RESID 10 (F): ----- -0.400 ----- -1.813 -1.174 1.038 RESID 11 (E): ----- -0.286 ----- ----- ----- 0.411 RESID 12 (V): ----- -0.004 ----- -1.411 -1.435 -0.020 RESID 13 (R): ----- -0.063 ----- -0.313 ----- -0.286 RESID 14 (H): ----- 0.158 ----- ----- ----- -0.234 RESID 15 (Q): ----- -0.271 ----- -0.918 ----- -0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 16 Average Difference: 0.081 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 9 Average Difference: 1.244 +/- 0.667 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 5 Average Difference: 1.303 +/- 0.616 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 14 Average Difference: -0.336 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.888 0.209 RESID 2 (A): CA 50.938 50.938 52.007 -1.069 RESID 2 (A): CB 17.269 17.269 19.360 -2.091 RESID 2 (A): H 8.360 8.360 8.233 0.127 RESID 3 (E): HA 4.040 4.040 4.281 -0.241 RESID 3 (E): H 8.289 8.289 8.865 -0.576 RESID 4 (F): HA 4.365 4.365 4.372 -0.007 RESID 4 (F): CB 37.497 37.497 37.970 -0.473 RESID 4 (F): H 8.238 8.238 7.820 0.418 RESID 5 (G): CA 43.344 43.344 45.197 -1.853 RESID 5 (G): H 8.353 8.353 7.177 1.176 RESID 6 (H): HA 4.430 4.430 4.049 0.381 RESID 6 (H): H 8.090 8.090 7.596 0.494 RESID 7 (D): HA 4.484 4.484 4.395 0.089 RESID 7 (D): CA 52.317 52.317 55.771 -3.454 RESID 7 (D): H 8.425 8.425 7.865 0.560 RESID 8 (S): HA 4.188 4.188 4.226 -0.038 RESID 8 (S): CA 57.528 57.528 57.464 0.064 RESID 8 (S): CB 61.930 61.930 65.010 -3.080 RESID 8 (S): H 8.353 8.353 6.964 1.389 RESID 9 (G): CA 43.517 43.517 45.678 -2.161 RESID 9 (G): H 8.420 8.420 7.841 0.579 RESID 10 (F): HA 4.390 4.390 4.730 -0.340 RESID 10 (F): CA 56.552 56.552 59.076 -2.524 RESID 10 (F): CB 37.790 37.790 39.647 -1.857 RESID 10 (F): H 7.964 7.964 7.297 0.667 RESID 11 (E): HA 4.111 4.111 4.387 -0.276 RESID 11 (E): H 8.353 8.353 7.711 0.642 RESID 12 (V): HA 3.831 3.831 3.881 -0.050 RESID 12 (V): CA 61.507 61.507 63.393 -1.886 RESID 12 (V): CB 30.679 30.679 32.048 -1.369 RESID 12 (V): H 8.152 8.152 8.046 0.106 RESID 13 (R): HA 4.093 4.093 4.279 -0.186 RESID 13 (R): CA 54.632 54.632 54.752 -0.120 RESID 13 (R): H 8.158 8.158 8.261 -0.103 RESID 14 (H): HA 4.531 4.531 4.301 0.230 RESID 14 (H): H 8.287 8.287 8.681 -0.394 RESID 15 (Q): HA 4.158 4.158 4.404 -0.246 RESID 15 (Q): CA 54.010 54.010 55.600 -1.590 RESID 15 (Q): H 8.286 8.286 8.950 -0.664 N HA C CA CB H RESID 3 (E): ----- -0.241 ----- ----- ----- -0.576 RESID 4 (F): ----- -0.007 ----- ----- -0.473 0.418 RESID 5 (G): ----- ----- ----- -1.853 ----- 1.176 RESID 6 (H): ----- 0.381 ----- ----- ----- 0.494 RESID 7 (D): ----- 0.089 ----- -3.454 ----- 0.560 RESID 8 (S): ----- -0.038 ----- 0.064 -3.080 1.389 RESID 9 (G): ----- ----- ----- -2.161 ----- 0.579 RESID 10 (F): ----- -0.340 ----- -2.524 -1.857 0.667 RESID 11 (E): ----- -0.276 ----- ----- ----- 0.642 RESID 12 (V): ----- -0.050 ----- -1.886 -1.369 0.106 RESID 13 (R): ----- -0.186 ----- -0.120 ----- -0.103 RESID 14 (H): ----- 0.230 ----- ----- ----- -0.394 RESID 15 (Q): ----- -0.246 ----- -1.590 ----- -0.664 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 16 Average Difference: 0.103 +/- 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: 1.934 ppm Count: 9 Average Difference: 1.621 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.970 ppm Count: 5 Average Difference: 1.774 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 14 Average Difference: -0.316 +/- 0.608 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.467 0.630 RESID 2 (A): CA 50.938 50.938 51.863 -0.925 RESID 2 (A): CB 17.269 17.269 19.465 -2.196 RESID 2 (A): H 8.360 8.360 7.923 0.437 RESID 3 (E): HA 4.040 4.040 4.345 -0.305 RESID 3 (E): H 8.289 8.289 8.666 -0.377 RESID 4 (F): HA 4.365 4.365 4.445 -0.080 RESID 4 (F): CB 37.497 37.497 38.396 -0.899 RESID 4 (F): H 8.238 8.238 7.445 0.793 RESID 5 (G): CA 43.344 43.344 45.236 -1.891 RESID 5 (G): H 8.353 8.353 7.771 0.582 RESID 6 (H): HA 4.430 4.430 4.524 -0.094 RESID 6 (H): H 8.090 8.090 7.446 0.644 RESID 7 (D): HA 4.484 4.484 4.325 0.159 RESID 7 (D): CA 52.317 52.317 51.713 0.604 RESID 7 (D): H 8.425 8.425 7.338 1.087 RESID 8 (S): HA 4.188 4.188 3.990 0.198 RESID 8 (S): CA 57.528 57.528 60.225 -2.697 RESID 8 (S): CB 61.930 61.930 63.302 -1.372 RESID 8 (S): H 8.353 8.353 8.163 0.190 RESID 9 (G): CA 43.517 43.517 45.434 -1.917 RESID 9 (G): H 8.420 8.420 8.032 0.388 RESID 10 (F): HA 4.390 4.390 4.500 -0.110 RESID 10 (F): CA 56.552 56.552 58.424 -1.872 RESID 10 (F): CB 37.790 37.790 39.179 -1.389 RESID 10 (F): H 7.964 7.964 7.456 0.508 RESID 11 (E): HA 4.111 4.111 4.380 -0.269 RESID 11 (E): H 8.353 8.353 7.843 0.510 RESID 12 (V): HA 3.831 3.831 3.854 -0.023 RESID 12 (V): CA 61.507 61.507 62.921 -1.414 RESID 12 (V): CB 30.679 30.679 32.107 -1.428 RESID 12 (V): H 8.152 8.152 8.279 -0.127 RESID 13 (R): HA 4.093 4.093 4.285 -0.192 RESID 13 (R): CA 54.632 54.632 54.134 0.498 RESID 13 (R): H 8.158 8.158 8.324 -0.166 RESID 14 (H): HA 4.531 4.531 4.326 0.205 RESID 14 (H): H 8.287 8.287 8.573 -0.286 RESID 15 (Q): HA 4.158 4.158 4.423 -0.265 RESID 15 (Q): CA 54.010 54.010 55.616 -1.606 RESID 15 (Q): H 8.286 8.286 8.600 -0.314 N HA C CA CB H RESID 3 (E): ----- -0.305 ----- ----- ----- -0.377 RESID 4 (F): ----- -0.080 ----- ----- -0.899 0.793 RESID 5 (G): ----- ----- ----- -1.891 ----- 0.582 RESID 6 (H): ----- -0.094 ----- ----- ----- 0.644 RESID 7 (D): ----- 0.159 ----- 0.604 ----- 1.087 RESID 8 (S): ----- 0.198 ----- -2.697 -1.372 0.190 RESID 9 (G): ----- ----- ----- -1.917 ----- 0.388 RESID 10 (F): ----- -0.110 ----- -1.872 -1.389 0.508 RESID 11 (E): ----- -0.269 ----- ----- ----- 0.510 RESID 12 (V): ----- -0.023 ----- -1.414 -1.428 -0.127 RESID 13 (R): ----- -0.192 ----- 0.498 ----- -0.166 RESID 14 (H): ----- 0.205 ----- ----- ----- -0.286 RESID 15 (Q): ----- -0.265 ----- -1.606 ----- -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 16 Average Difference: 0.090 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 9 Average Difference: 1.247 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 5 Average Difference: 1.457 +/- 0.466 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 14 Average Difference: -0.276 +/- 0.460 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.190 0.907 RESID 2 (A): CA 50.938 50.938 52.625 -1.687 RESID 2 (A): CB 17.269 17.269 17.592 -0.323 RESID 2 (A): H 8.360 8.360 8.170 0.190 RESID 3 (E): HA 4.040 4.040 3.991 0.049 RESID 3 (E): H 8.289 8.289 8.453 -0.164 RESID 4 (F): HA 4.365 4.365 4.342 0.023 RESID 4 (F): CB 37.497 37.497 37.874 -0.377 RESID 4 (F): H 8.238 8.238 7.410 0.828 RESID 5 (G): CA 43.344 43.344 44.958 -1.614 RESID 5 (G): H 8.353 8.353 7.739 0.614 RESID 6 (H): HA 4.430 4.430 4.482 -0.052 RESID 6 (H): H 8.090 8.090 7.406 0.684 RESID 7 (D): HA 4.484 4.484 4.318 0.166 RESID 7 (D): CA 52.317 52.317 52.013 0.304 RESID 7 (D): H 8.425 8.425 7.441 0.984 RESID 8 (S): HA 4.188 4.188 4.366 -0.178 RESID 8 (S): CA 57.528 57.528 57.930 -0.402 RESID 8 (S): CB 61.930 61.930 64.764 -2.834 RESID 8 (S): H 8.353 8.353 8.015 0.338 RESID 9 (G): CA 43.517 43.517 45.774 -2.257 RESID 9 (G): H 8.420 8.420 7.576 0.844 RESID 10 (F): HA 4.390 4.390 4.541 -0.151 RESID 10 (F): CA 56.552 56.552 58.399 -1.847 RESID 10 (F): CB 37.790 37.790 38.099 -0.309 RESID 10 (F): H 7.964 7.964 7.263 0.701 RESID 11 (E): HA 4.111 4.111 4.330 -0.219 RESID 11 (E): H 8.353 8.353 7.551 0.802 RESID 12 (V): HA 3.831 3.831 3.993 -0.162 RESID 12 (V): CA 61.507 61.507 62.642 -1.135 RESID 12 (V): CB 30.679 30.679 32.519 -1.840 RESID 12 (V): H 8.152 8.152 8.114 0.038 RESID 13 (R): HA 4.093 4.093 4.611 -0.518 RESID 13 (R): CA 54.632 54.632 55.078 -0.446 RESID 13 (R): H 8.158 8.158 8.299 -0.141 RESID 14 (H): HA 4.531 4.531 4.317 0.214 RESID 14 (H): H 8.287 8.287 8.687 -0.400 RESID 15 (Q): HA 4.158 4.158 4.498 -0.340 RESID 15 (Q): CA 54.010 54.010 55.083 -1.073 RESID 15 (Q): H 8.286 8.286 8.700 -0.414 N HA C CA CB H RESID 3 (E): ----- 0.049 ----- ----- ----- -0.164 RESID 4 (F): ----- 0.023 ----- ----- -0.377 0.828 RESID 5 (G): ----- ----- ----- -1.614 ----- 0.614 RESID 6 (H): ----- -0.052 ----- ----- ----- 0.684 RESID 7 (D): ----- 0.166 ----- 0.304 ----- 0.984 RESID 8 (S): ----- -0.178 ----- -0.402 -2.834 0.338 RESID 9 (G): ----- ----- ----- -2.257 ----- 0.844 RESID 10 (F): ----- -0.151 ----- -1.847 -0.309 0.701 RESID 11 (E): ----- -0.219 ----- ----- ----- 0.802 RESID 12 (V): ----- -0.162 ----- -1.135 -1.840 0.038 RESID 13 (R): ----- -0.518 ----- -0.446 ----- -0.141 RESID 14 (H): ----- 0.214 ----- ----- ----- -0.400 RESID 15 (Q): ----- -0.340 ----- -1.073 ----- -0.414 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 16 Average Difference: 0.072 +/- 0.374 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: 1.368 ppm Count: 9 Average Difference: 1.129 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 5 Average Difference: 1.137 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 14 Average Difference: -0.350 +/- 0.493 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.810 0.287 RESID 2 (A): CA 50.938 50.938 52.695 -1.757 RESID 2 (A): CB 17.269 17.269 19.721 -2.453 RESID 2 (A): H 8.360 8.360 8.319 0.041 RESID 3 (E): HA 4.040 4.040 4.233 -0.193 RESID 3 (E): H 8.289 8.289 8.196 0.093 RESID 4 (F): HA 4.365 4.365 4.344 0.021 RESID 4 (F): CB 37.497 37.497 38.236 -0.739 RESID 4 (F): H 8.238 8.238 7.437 0.801 RESID 5 (G): CA 43.344 43.344 44.891 -1.547 RESID 5 (G): H 8.353 8.353 7.104 1.249 RESID 6 (H): HA 4.430 4.430 4.300 0.130 RESID 6 (H): H 8.090 8.090 7.204 0.886 RESID 7 (D): HA 4.484 4.484 4.545 -0.061 RESID 7 (D): CA 52.317 52.317 53.973 -1.656 RESID 7 (D): H 8.425 8.425 8.231 0.194 RESID 8 (S): HA 4.188 4.188 4.253 -0.065 RESID 8 (S): CA 57.528 57.528 57.897 -0.369 RESID 8 (S): CB 61.930 61.930 63.459 -1.529 RESID 8 (S): H 8.353 8.353 6.544 1.809 RESID 9 (G): CA 43.517 43.517 45.742 -2.225 RESID 9 (G): H 8.420 8.420 7.813 0.607 RESID 10 (F): HA 4.390 4.390 4.997 -0.607 RESID 10 (F): CA 56.552 56.552 57.676 -1.124 RESID 10 (F): CB 37.790 37.790 39.992 -2.203 RESID 10 (F): H 7.964 7.964 6.804 1.160 RESID 11 (E): HA 4.111 4.111 4.363 -0.252 RESID 11 (E): H 8.353 8.353 7.817 0.536 RESID 12 (V): HA 3.831 3.831 4.054 -0.223 RESID 12 (V): CA 61.507 61.507 61.814 -0.307 RESID 12 (V): CB 30.679 30.679 32.825 -2.146 RESID 12 (V): H 8.152 8.152 7.818 0.334 RESID 13 (R): HA 4.093 4.093 4.256 -0.163 RESID 13 (R): CA 54.632 54.632 56.390 -1.758 RESID 13 (R): H 8.158 8.158 8.745 -0.587 RESID 14 (H): HA 4.531 4.531 4.432 0.099 RESID 14 (H): H 8.287 8.287 7.610 0.677 RESID 15 (Q): HA 4.158 4.158 4.317 -0.159 RESID 15 (Q): CA 54.010 54.010 56.222 -2.212 RESID 15 (Q): H 8.286 8.286 8.837 -0.551 N HA C CA CB H RESID 3 (E): ----- -0.193 ----- ----- ----- 0.093 RESID 4 (F): ----- 0.021 ----- ----- -0.739 0.801 RESID 5 (G): ----- ----- ----- -1.547 ----- 1.249 RESID 6 (H): ----- 0.130 ----- ----- ----- 0.886 RESID 7 (D): ----- -0.061 ----- -1.656 ----- 0.194 RESID 8 (S): ----- -0.065 ----- -0.369 -1.529 1.809 RESID 9 (G): ----- ----- ----- -2.225 ----- 0.607 RESID 10 (F): ----- -0.607 ----- -1.124 -2.203 1.160 RESID 11 (E): ----- -0.252 ----- ----- ----- 0.536 RESID 12 (V): ----- -0.223 ----- -0.307 -2.146 0.334 RESID 13 (R): ----- -0.163 ----- -1.758 ----- -0.587 RESID 14 (H): ----- 0.099 ----- ----- ----- 0.677 RESID 15 (Q): ----- -0.159 ----- -2.212 ----- -0.551 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: 16 Average Difference: 0.157 +/- 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: 1.586 ppm Count: 9 Average Difference: 1.439 +/- 0.707 ppm DATA CS_STAT_INFO CB RMS: 1.916 ppm Count: 5 Average Difference: 1.814 +/- 0.690 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 14 Average Difference: -0.518 +/- 0.666 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.280 0.817 RESID 2 (A): CA 50.938 50.938 52.502 -1.564 RESID 2 (A): CB 17.269 17.269 19.743 -2.474 RESID 2 (A): H 8.360 8.360 8.082 0.278 RESID 3 (E): HA 4.040 4.040 4.180 -0.140 RESID 3 (E): H 8.289 8.289 8.248 0.041 RESID 4 (F): HA 4.365 4.365 4.275 0.090 RESID 4 (F): CB 37.497 37.497 37.739 -0.242 RESID 4 (F): H 8.238 8.238 7.366 0.872 RESID 5 (G): CA 43.344 43.344 44.770 -1.426 RESID 5 (G): H 8.353 8.353 7.502 0.851 RESID 6 (H): HA 4.430 4.430 3.686 0.744 RESID 6 (H): H 8.090 8.090 7.648 0.442 RESID 7 (D): HA 4.484 4.484 4.310 0.174 RESID 7 (D): CA 52.317 52.317 56.417 -4.100 RESID 7 (D): H 8.425 8.425 7.740 0.685 RESID 8 (S): HA 4.188 4.188 3.911 0.277 RESID 8 (S): CA 57.528 57.528 57.793 -0.265 RESID 8 (S): CB 61.930 61.930 64.233 -2.303 RESID 8 (S): H 8.353 8.353 7.688 0.665 RESID 9 (G): CA 43.517 43.517 44.798 -1.282 RESID 9 (G): H 8.420 8.420 8.411 0.009 RESID 10 (F): HA 4.390 4.390 4.397 -0.007 RESID 10 (F): CA 56.552 56.552 60.010 -3.458 RESID 10 (F): CB 37.790 37.790 38.658 -0.868 RESID 10 (F): H 7.964 7.964 7.513 0.451 RESID 11 (E): HA 4.111 4.111 4.298 -0.187 RESID 11 (E): H 8.353 8.353 7.545 0.808 RESID 12 (V): HA 3.831 3.831 3.932 -0.101 RESID 12 (V): CA 61.507 61.507 62.197 -0.690 RESID 12 (V): CB 30.679 30.679 32.507 -1.828 RESID 12 (V): H 8.152 8.152 8.023 0.129 RESID 13 (R): HA 4.093 4.093 4.510 -0.417 RESID 13 (R): CA 54.632 54.632 55.268 -0.636 RESID 13 (R): H 8.158 8.158 8.350 -0.192 RESID 14 (H): HA 4.531 4.531 4.392 0.139 RESID 14 (H): H 8.287 8.287 8.605 -0.318 RESID 15 (Q): HA 4.158 4.158 4.638 -0.480 RESID 15 (Q): CA 54.010 54.010 54.892 -0.883 RESID 15 (Q): H 8.286 8.286 8.880 -0.594 N HA C CA CB H RESID 3 (E): ----- -0.140 ----- ----- ----- 0.041 RESID 4 (F): ----- 0.090 ----- ----- -0.242 0.872 RESID 5 (G): ----- ----- ----- -1.426 ----- 0.851 RESID 6 (H): ----- 0.744 ----- ----- ----- 0.442 RESID 7 (D): ----- 0.174 ----- -4.100 ----- 0.685 RESID 8 (S): ----- 0.277 ----- -0.265 -2.303 0.665 RESID 9 (G): ----- ----- ----- -1.282 ----- 0.009 RESID 10 (F): ----- -0.007 ----- -3.458 -0.868 0.451 RESID 11 (E): ----- -0.187 ----- ----- ----- 0.808 RESID 12 (V): ----- -0.101 ----- -0.690 -1.828 0.129 RESID 13 (R): ----- -0.417 ----- -0.636 ----- -0.192 RESID 14 (H): ----- 0.139 ----- ----- ----- -0.318 RESID 15 (Q): ----- -0.480 ----- -0.883 ----- -0.594 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 16 Average Difference: 0.020 +/- 0.392 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: 2.017 ppm Count: 9 Average Difference: 1.589 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.765 ppm Count: 5 Average Difference: 1.543 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 14 Average Difference: -0.295 +/- 0.466 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.357 0.740 RESID 2 (A): CA 50.938 50.938 52.514 -1.576 RESID 2 (A): CB 17.269 17.269 17.818 -0.549 RESID 2 (A): H 8.360 8.360 8.572 -0.212 RESID 3 (E): HA 4.040 4.040 4.258 -0.218 RESID 3 (E): H 8.289 8.289 8.645 -0.356 RESID 4 (F): HA 4.365 4.365 4.339 0.026 RESID 4 (F): CB 37.497 37.497 38.025 -0.528 RESID 4 (F): H 8.238 8.238 7.907 0.332 RESID 5 (G): CA 43.344 43.344 44.717 -1.373 RESID 5 (G): H 8.353 8.353 7.300 1.053 RESID 6 (H): HA 4.430 4.430 4.801 -0.371 RESID 6 (H): H 8.090 8.090 7.351 0.739 RESID 7 (D): HA 4.484 4.484 4.364 0.120 RESID 7 (D): CA 52.317 52.317 55.071 -2.754 RESID 7 (D): H 8.425 8.425 8.075 0.350 RESID 8 (S): HA 4.188 4.188 4.400 -0.212 RESID 8 (S): CA 57.528 57.528 58.344 -0.816 RESID 8 (S): CB 61.930 61.930 66.005 -4.075 RESID 8 (S): H 8.353 8.353 7.771 0.582 RESID 9 (G): CA 43.517 43.517 45.247 -1.730 RESID 9 (G): H 8.420 8.420 8.001 0.419 RESID 10 (F): HA 4.390 4.390 4.250 0.140 RESID 10 (F): CA 56.552 56.552 60.150 -3.598 RESID 10 (F): CB 37.790 37.790 38.782 -0.992 RESID 10 (F): H 7.964 7.964 7.400 0.564 RESID 11 (E): HA 4.111 4.111 4.268 -0.157 RESID 11 (E): H 8.353 8.353 7.410 0.943 RESID 12 (V): HA 3.831 3.831 3.776 0.055 RESID 12 (V): CA 61.507 61.507 63.269 -1.762 RESID 12 (V): CB 30.679 30.679 32.473 -1.794 RESID 12 (V): H 8.152 8.152 7.817 0.335 RESID 13 (R): HA 4.093 4.093 4.203 -0.110 RESID 13 (R): CA 54.632 54.632 56.952 -2.320 RESID 13 (R): H 8.158 8.158 8.609 -0.451 RESID 14 (H): HA 4.531 4.531 5.011 -0.480 RESID 14 (H): H 8.287 8.287 7.840 0.447 RESID 15 (Q): HA 4.158 4.158 4.428 -0.270 RESID 15 (Q): CA 54.010 54.010 54.799 -0.789 RESID 15 (Q): H 8.286 8.286 8.436 -0.150 N HA C CA CB H RESID 3 (E): ----- -0.218 ----- ----- ----- -0.356 RESID 4 (F): ----- 0.026 ----- ----- -0.528 0.332 RESID 5 (G): ----- ----- ----- -1.373 ----- 1.053 RESID 6 (H): ----- -0.371 ----- ----- ----- 0.739 RESID 7 (D): ----- 0.120 ----- -2.754 ----- 0.350 RESID 8 (S): ----- -0.212 ----- -0.816 -4.075 0.582 RESID 9 (G): ----- ----- ----- -1.730 ----- 0.419 RESID 10 (F): ----- 0.140 ----- -3.598 -0.992 0.564 RESID 11 (E): ----- -0.157 ----- ----- ----- 0.943 RESID 12 (V): ----- 0.055 ----- -1.762 -1.794 0.335 RESID 13 (R): ----- -0.110 ----- -2.320 ----- -0.451 RESID 14 (H): ----- -0.480 ----- ----- ----- 0.447 RESID 15 (Q): ----- -0.270 ----- -0.789 ----- -0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 16 Average Difference: 0.094 +/- 0.307 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: 2.046 ppm Count: 9 Average Difference: 1.858 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 2.068 ppm Count: 5 Average Difference: 1.588 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 14 Average Difference: -0.328 +/- 0.465 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 4.455 -0.358 RESID 2 (A): CA 50.938 50.938 52.946 -2.008 RESID 2 (A): CB 17.269 17.269 20.003 -2.734 RESID 2 (A): H 8.360 8.360 8.488 -0.128 RESID 3 (E): HA 4.040 4.040 4.168 -0.128 RESID 3 (E): H 8.289 8.289 8.848 -0.559 RESID 4 (F): HA 4.365 4.365 4.351 0.014 RESID 4 (F): CB 37.497 37.497 38.599 -1.102 RESID 4 (F): H 8.238 8.238 7.843 0.395 RESID 5 (G): CA 43.344 43.344 44.787 -1.443 RESID 5 (G): H 8.353 8.353 6.627 1.726 RESID 6 (H): HA 4.430 4.430 4.294 0.136 RESID 6 (H): H 8.090 8.090 7.375 0.715 RESID 7 (D): HA 4.484 4.484 4.371 0.113 RESID 7 (D): CA 52.317 52.317 52.867 -0.550 RESID 7 (D): H 8.425 8.425 7.398 1.027 RESID 8 (S): HA 4.188 4.188 3.709 0.479 RESID 8 (S): CA 57.528 57.528 58.036 -0.508 RESID 8 (S): CB 61.930 61.930 62.660 -0.730 RESID 8 (S): H 8.353 8.353 7.974 0.379 RESID 9 (G): CA 43.517 43.517 44.214 -0.697 RESID 9 (G): H 8.420 8.420 7.407 1.013 RESID 10 (F): HA 4.390 4.390 4.721 -0.331 RESID 10 (F): CA 56.552 56.552 56.834 -0.282 RESID 10 (F): CB 37.790 37.790 38.543 -0.753 RESID 10 (F): H 7.964 7.964 7.028 0.936 RESID 11 (E): HA 4.111 4.111 4.409 -0.298 RESID 11 (E): H 8.353 8.353 8.108 0.245 RESID 12 (V): HA 3.831 3.831 3.964 -0.133 RESID 12 (V): CA 61.507 61.507 62.336 -0.829 RESID 12 (V): CB 30.679 30.679 32.864 -2.186 RESID 12 (V): H 8.152 8.152 8.215 -0.063 RESID 13 (R): HA 4.093 4.093 4.261 -0.168 RESID 13 (R): CA 54.632 54.632 56.214 -1.582 RESID 13 (R): H 8.158 8.158 8.268 -0.110 RESID 14 (H): HA 4.531 4.531 4.339 0.192 RESID 14 (H): H 8.287 8.287 8.882 -0.595 RESID 15 (Q): HA 4.158 4.158 4.144 0.014 RESID 15 (Q): CA 54.010 54.010 57.485 -3.475 RESID 15 (Q): H 8.286 8.286 8.087 0.199 N HA C CA CB H RESID 3 (E): ----- -0.128 ----- ----- ----- -0.559 RESID 4 (F): ----- 0.014 ----- ----- -1.102 0.395 RESID 5 (G): ----- ----- ----- -1.443 ----- 1.726 RESID 6 (H): ----- 0.136 ----- ----- ----- 0.715 RESID 7 (D): ----- 0.113 ----- -0.550 ----- 1.027 RESID 8 (S): ----- 0.479 ----- -0.508 -0.730 0.379 RESID 9 (G): ----- ----- ----- -0.697 ----- 1.013 RESID 10 (F): ----- -0.331 ----- -0.282 -0.753 0.936 RESID 11 (E): ----- -0.298 ----- ----- ----- 0.245 RESID 12 (V): ----- -0.133 ----- -0.829 -2.186 -0.063 RESID 13 (R): ----- -0.168 ----- -1.582 ----- -0.110 RESID 14 (H): ----- 0.192 ----- ----- ----- -0.595 RESID 15 (Q): ----- 0.014 ----- -3.475 ----- 0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 16 Average Difference: 0.065 +/- 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: 1.581 ppm Count: 9 Average Difference: 1.264 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 5 Average Difference: 1.501 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 14 Average Difference: -0.370 +/- 0.658 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.723 0.374 RESID 2 (A): CA 50.938 50.938 51.872 -0.934 RESID 2 (A): CB 17.269 17.269 18.608 -1.339 RESID 2 (A): H 8.360 8.360 8.002 0.358 RESID 3 (E): HA 4.040 4.040 3.895 0.145 RESID 3 (E): H 8.289 8.289 8.658 -0.369 RESID 4 (F): HA 4.365 4.365 4.327 0.038 RESID 4 (F): CB 37.497 37.497 38.232 -0.735 RESID 4 (F): H 8.238 8.238 7.575 0.663 RESID 5 (G): CA 43.344 43.344 44.802 -1.458 RESID 5 (G): H 8.353 8.353 7.625 0.728 RESID 6 (H): HA 4.430 4.430 4.404 0.026 RESID 6 (H): H 8.090 8.090 7.581 0.509 RESID 7 (D): HA 4.484 4.484 4.184 0.300 RESID 7 (D): CA 52.317 52.317 52.015 0.302 RESID 7 (D): H 8.425 8.425 6.773 1.652 RESID 8 (S): HA 4.188 4.188 4.363 -0.175 RESID 8 (S): CA 57.528 57.528 57.762 -0.234 RESID 8 (S): CB 61.930 61.930 64.137 -2.207 RESID 8 (S): H 8.353 8.353 7.960 0.393 RESID 9 (G): CA 43.517 43.517 45.404 -1.887 RESID 9 (G): H 8.420 8.420 7.670 0.750 RESID 10 (F): HA 4.390 4.390 4.833 -0.443 RESID 10 (F): CA 56.552 56.552 56.697 -0.145 RESID 10 (F): CB 37.790 37.790 38.589 -0.799 RESID 10 (F): H 7.964 7.964 7.005 0.959 RESID 11 (E): HA 4.111 4.111 4.332 -0.221 RESID 11 (E): H 8.353 8.353 8.036 0.317 RESID 12 (V): HA 3.831 3.831 3.900 -0.069 RESID 12 (V): CA 61.507 61.507 63.943 -2.436 RESID 12 (V): CB 30.679 30.679 32.254 -1.575 RESID 12 (V): H 8.152 8.152 8.310 -0.158 RESID 13 (R): HA 4.093 4.093 4.357 -0.264 RESID 13 (R): CA 54.632 54.632 56.644 -2.012 RESID 13 (R): H 8.158 8.158 8.504 -0.346 RESID 14 (H): HA 4.531 4.531 4.711 -0.180 RESID 14 (H): H 8.287 8.287 8.248 0.039 RESID 15 (Q): HA 4.158 4.158 4.699 -0.541 RESID 15 (Q): CA 54.010 54.010 55.191 -1.181 RESID 15 (Q): H 8.286 8.286 8.391 -0.105 N HA C CA CB H RESID 3 (E): ----- 0.145 ----- ----- ----- -0.369 RESID 4 (F): ----- 0.038 ----- ----- -0.735 0.663 RESID 5 (G): ----- ----- ----- -1.458 ----- 0.728 RESID 6 (H): ----- 0.026 ----- ----- ----- 0.509 RESID 7 (D): ----- 0.300 ----- 0.302 ----- 1.652 RESID 8 (S): ----- -0.175 ----- -0.234 -2.207 0.393 RESID 9 (G): ----- ----- ----- -1.887 ----- 0.750 RESID 10 (F): ----- -0.443 ----- -0.145 -0.799 0.959 RESID 11 (E): ----- -0.221 ----- ----- ----- 0.317 RESID 12 (V): ----- -0.069 ----- -2.436 -1.575 -0.158 RESID 13 (R): ----- -0.264 ----- -2.012 ----- -0.346 RESID 14 (H): ----- -0.180 ----- ----- ----- 0.039 RESID 15 (Q): ----- -0.541 ----- -1.181 ----- -0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 16 Average Difference: 0.110 +/- 0.291 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: 1.418 ppm Count: 9 Average Difference: 1.109 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 5 Average Difference: 1.331 +/- 0.605 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 14 Average Difference: -0.385 +/- 0.557 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 4.215 -0.118 RESID 2 (A): CA 50.938 50.938 53.066 -2.128 RESID 2 (A): CB 17.269 17.269 18.172 -0.903 RESID 2 (A): H 8.360 8.360 8.587 -0.227 RESID 3 (E): HA 4.040 4.040 4.079 -0.039 RESID 3 (E): H 8.289 8.289 8.908 -0.619 RESID 4 (F): HA 4.365 4.365 4.310 0.055 RESID 4 (F): CB 37.497 37.497 38.264 -0.767 RESID 4 (F): H 8.238 8.238 8.160 0.078 RESID 5 (G): CA 43.344 43.344 43.871 -0.527 RESID 5 (G): H 8.353 8.353 7.130 1.223 RESID 6 (H): HA 4.430 4.430 3.784 0.646 RESID 6 (H): H 8.090 8.090 7.167 0.923 RESID 7 (D): HA 4.484 4.484 4.335 0.149 RESID 7 (D): CA 52.317 52.317 53.010 -0.693 RESID 7 (D): H 8.425 8.425 7.247 1.178 RESID 8 (S): HA 4.188 4.188 3.651 0.537 RESID 8 (S): CA 57.528 57.528 59.379 -1.851 RESID 8 (S): CB 61.930 61.930 62.492 -0.562 RESID 8 (S): H 8.353 8.353 8.130 0.223 RESID 9 (G): CA 43.517 43.517 46.240 -2.723 RESID 9 (G): H 8.420 8.420 7.923 0.497 RESID 10 (F): HA 4.390 4.390 4.743 -0.353 RESID 10 (F): CA 56.552 56.552 55.688 0.864 RESID 10 (F): CB 37.790 37.790 37.853 -0.063 RESID 10 (F): H 7.964 7.964 7.694 0.270 RESID 11 (E): HA 4.111 4.111 4.349 -0.238 RESID 11 (E): H 8.353 8.353 7.987 0.366 RESID 12 (V): HA 3.831 3.831 3.968 -0.137 RESID 12 (V): CA 61.507 61.507 63.922 -2.416 RESID 12 (V): CB 30.679 30.679 32.676 -1.997 RESID 12 (V): H 8.152 8.152 8.439 -0.287 RESID 13 (R): HA 4.093 4.093 4.436 -0.343 RESID 13 (R): CA 54.632 54.632 56.034 -1.402 RESID 13 (R): H 8.158 8.158 8.621 -0.463 RESID 14 (H): HA 4.531 4.531 4.713 -0.182 RESID 14 (H): H 8.287 8.287 8.055 0.232 RESID 15 (Q): HA 4.158 4.158 4.583 -0.425 RESID 15 (Q): CA 54.010 54.010 54.922 -0.912 RESID 15 (Q): H 8.286 8.286 8.456 -0.170 N HA C CA CB H RESID 3 (E): ----- -0.039 ----- ----- ----- -0.619 RESID 4 (F): ----- 0.055 ----- ----- -0.767 0.078 RESID 5 (G): ----- ----- ----- -0.527 ----- 1.223 RESID 6 (H): ----- 0.646 ----- ----- ----- 0.923 RESID 7 (D): ----- 0.149 ----- -0.693 ----- 1.178 RESID 8 (S): ----- 0.537 ----- -1.851 -0.562 0.223 RESID 9 (G): ----- ----- ----- -2.723 ----- 0.497 RESID 10 (F): ----- -0.353 ----- 0.864 -0.063 0.270 RESID 11 (E): ----- -0.238 ----- ----- ----- 0.366 RESID 12 (V): ----- -0.137 ----- -2.416 -1.997 -0.287 RESID 13 (R): ----- -0.343 ----- -1.402 ----- -0.463 RESID 14 (H): ----- -0.182 ----- ----- ----- 0.232 RESID 15 (Q): ----- -0.425 ----- -0.912 ----- -0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 16 Average Difference: 0.043 +/- 0.303 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: 1.684 ppm Count: 9 Average Difference: 1.310 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 5 Average Difference: 0.858 +/- 0.712 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 14 Average Difference: -0.230 +/- 0.576 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 4.317 -0.220 RESID 2 (A): CA 50.938 50.938 52.474 -1.536 RESID 2 (A): CB 17.269 17.269 19.694 -2.425 RESID 2 (A): H 8.360 8.360 8.311 0.049 RESID 3 (E): HA 4.040 4.040 4.246 -0.206 RESID 3 (E): H 8.289 8.289 9.039 -0.750 RESID 4 (F): HA 4.365 4.365 4.295 0.070 RESID 4 (F): CB 37.497 37.497 38.439 -0.942 RESID 4 (F): H 8.238 8.238 8.083 0.155 RESID 5 (G): CA 43.344 43.344 44.328 -0.984 RESID 5 (G): H 8.353 8.353 6.785 1.568 RESID 6 (H): HA 4.430 4.430 4.105 0.325 RESID 6 (H): H 8.090 8.090 7.619 0.471 RESID 7 (D): HA 4.484 4.484 4.027 0.457 RESID 7 (D): CA 52.317 52.317 52.788 -0.471 RESID 7 (D): H 8.425 8.425 6.786 1.639 RESID 8 (S): HA 4.188 4.188 4.480 -0.292 RESID 8 (S): CA 57.528 57.528 58.154 -0.626 RESID 8 (S): CB 61.930 61.930 64.719 -2.789 RESID 8 (S): H 8.353 8.353 7.951 0.402 RESID 9 (G): CA 43.517 43.517 45.504 -1.987 RESID 9 (G): H 8.420 8.420 7.278 1.142 RESID 10 (F): HA 4.390 4.390 4.488 -0.098 RESID 10 (F): CA 56.552 56.552 58.813 -2.261 RESID 10 (F): CB 37.790 37.790 38.579 -0.789 RESID 10 (F): H 7.964 7.964 6.995 0.969 RESID 11 (E): HA 4.111 4.111 4.306 -0.195 RESID 11 (E): H 8.353 8.353 8.136 0.217 RESID 12 (V): HA 3.831 3.831 3.984 -0.153 RESID 12 (V): CA 61.507 61.507 62.147 -0.640 RESID 12 (V): CB 30.679 30.679 32.176 -1.498 RESID 12 (V): H 8.152 8.152 8.186 -0.034 RESID 13 (R): HA 4.093 4.093 4.470 -0.377 RESID 13 (R): CA 54.632 54.632 54.282 0.350 RESID 13 (R): H 8.158 8.158 8.454 -0.296 RESID 14 (H): HA 4.531 4.531 4.409 0.122 RESID 14 (H): H 8.287 8.287 8.549 -0.262 RESID 15 (Q): HA 4.158 4.158 4.509 -0.351 RESID 15 (Q): CA 54.010 54.010 55.355 -1.345 RESID 15 (Q): H 8.286 8.286 8.662 -0.376 N HA C CA CB H RESID 3 (E): ----- -0.206 ----- ----- ----- -0.750 RESID 4 (F): ----- 0.070 ----- ----- -0.942 0.155 RESID 5 (G): ----- ----- ----- -0.984 ----- 1.568 RESID 6 (H): ----- 0.325 ----- ----- ----- 0.471 RESID 7 (D): ----- 0.457 ----- -0.471 ----- 1.639 RESID 8 (S): ----- -0.292 ----- -0.626 -2.789 0.402 RESID 9 (G): ----- ----- ----- -1.987 ----- 1.142 RESID 10 (F): ----- -0.098 ----- -2.261 -0.789 0.969 RESID 11 (E): ----- -0.195 ----- ----- ----- 0.217 RESID 12 (V): ----- -0.153 ----- -0.640 -1.498 -0.034 RESID 13 (R): ----- -0.377 ----- 0.350 ----- -0.296 RESID 14 (H): ----- 0.122 ----- ----- ----- -0.262 RESID 15 (Q): ----- -0.351 ----- -1.345 ----- -0.376 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: 16 Average Difference: 0.091 +/- 0.249 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: 1.306 ppm Count: 9 Average Difference: 1.056 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 1.866 ppm Count: 5 Average Difference: 1.689 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.789 ppm Count: 14 Average Difference: -0.350 +/- 0.734 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 2.852 1.245 RESID 2 (A): CA 50.938 50.938 52.254 -1.316 RESID 2 (A): CB 17.269 17.269 17.686 -0.417 RESID 2 (A): H 8.360 8.360 7.938 0.422 RESID 3 (E): HA 4.040 4.040 4.282 -0.242 RESID 3 (E): H 8.289 8.289 8.444 -0.155 RESID 4 (F): HA 4.365 4.365 4.313 0.052 RESID 4 (F): CB 37.497 37.497 37.762 -0.265 RESID 4 (F): H 8.238 8.238 7.651 0.587 RESID 5 (G): CA 43.344 43.344 44.645 -1.301 RESID 5 (G): H 8.353 8.353 7.491 0.862 RESID 6 (H): HA 4.430 4.430 4.582 -0.152 RESID 6 (H): H 8.090 8.090 7.350 0.740 RESID 7 (D): HA 4.484 4.484 4.335 0.149 RESID 7 (D): CA 52.317 52.317 56.383 -4.066 RESID 7 (D): H 8.425 8.425 8.402 0.023 RESID 8 (S): HA 4.188 4.188 4.524 -0.336 RESID 8 (S): CA 57.528 57.528 58.719 -1.191 RESID 8 (S): CB 61.930 61.930 64.660 -2.730 RESID 8 (S): H 8.353 8.353 7.558 0.795 RESID 9 (G): CA 43.517 43.517 45.961 -2.444 RESID 9 (G): H 8.420 8.420 8.281 0.139 RESID 10 (F): HA 4.390 4.390 4.632 -0.242 RESID 10 (F): CA 56.552 56.552 58.217 -1.665 RESID 10 (F): CB 37.790 37.790 39.850 -2.060 RESID 10 (F): H 7.964 7.964 7.104 0.861 RESID 11 (E): HA 4.111 4.111 4.274 -0.163 RESID 11 (E): H 8.353 8.353 7.741 0.612 RESID 12 (V): HA 3.831 3.831 3.824 0.007 RESID 12 (V): CA 61.507 61.507 63.221 -1.714 RESID 12 (V): CB 30.679 30.679 32.075 -1.396 RESID 12 (V): H 8.152 8.152 7.640 0.512 RESID 13 (R): HA 4.093 4.093 4.374 -0.281 RESID 13 (R): CA 54.632 54.632 54.820 -0.188 RESID 13 (R): H 8.158 8.158 8.047 0.111 RESID 14 (H): HA 4.531 4.531 4.062 0.469 RESID 14 (H): H 8.287 8.287 9.061 -0.774 RESID 15 (Q): HA 4.158 4.158 4.497 -0.339 RESID 15 (Q): CA 54.010 54.010 55.101 -1.091 RESID 15 (Q): H 8.286 8.286 8.178 0.108 N HA C CA CB H RESID 3 (E): ----- -0.242 ----- ----- ----- -0.155 RESID 4 (F): ----- 0.052 ----- ----- -0.265 0.587 RESID 5 (G): ----- ----- ----- -1.301 ----- 0.862 RESID 6 (H): ----- -0.152 ----- ----- ----- 0.740 RESID 7 (D): ----- 0.149 ----- -4.066 ----- 0.023 RESID 8 (S): ----- -0.336 ----- -1.191 -2.730 0.795 RESID 9 (G): ----- ----- ----- -2.444 ----- 0.139 RESID 10 (F): ----- -0.242 ----- -1.665 -2.060 0.861 RESID 11 (E): ----- -0.163 ----- ----- ----- 0.612 RESID 12 (V): ----- 0.007 ----- -1.714 -1.396 0.512 RESID 13 (R): ----- -0.281 ----- -0.188 ----- 0.111 RESID 14 (H): ----- 0.469 ----- ----- ----- -0.774 RESID 15 (Q): ----- -0.339 ----- -1.091 ----- 0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 16 Average Difference: 0.041 +/- 0.412 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: 1.952 ppm Count: 9 Average Difference: 1.664 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.667 ppm Count: 5 Average Difference: 1.374 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 14 Average Difference: -0.346 +/- 0.465 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.097 4.097 3.757 0.340 RESID 2 (A): CA 50.938 50.938 52.093 -1.155 RESID 2 (A): CB 17.269 17.269 19.266 -1.997 RESID 2 (A): H 8.360 8.360 8.134 0.226 RESID 3 (E): HA 4.040 4.040 3.954 0.086 RESID 3 (E): H 8.289 8.289 8.680 -0.391 RESID 4 (F): HA 4.365 4.365 4.323 0.042 RESID 4 (F): CB 37.497 37.497 38.320 -0.823 RESID 4 (F): H 8.238 8.238 7.412 0.826 RESID 5 (G): CA 43.344 43.344 44.556 -1.212 RESID 5 (G): H 8.353 8.353 7.300 1.053 RESID 6 (H): HA 4.430 4.430 3.462 0.968 RESID 6 (H): H 8.090 8.090 7.263 0.827 RESID 7 (D): HA 4.484 4.484 4.458 0.026 RESID 7 (D): CA 52.317 52.317 53.249 -0.932 RESID 7 (D): H 8.425 8.425 7.493 0.932 RESID 8 (S): HA 4.188 4.188 4.395 -0.207 RESID 8 (S): CA 57.528 57.528 58.272 -0.744 RESID 8 (S): CB 61.930 61.930 64.446 -2.516 RESID 8 (S): H 8.353 8.353 7.938 0.415 RESID 9 (G): CA 43.517 43.517 45.786 -2.269 RESID 9 (G): H 8.420 8.420 8.284 0.136 RESID 10 (F): HA 4.390 4.390 4.987 -0.597 RESID 10 (F): CA 56.552 56.552 55.796 0.756 RESID 10 (F): CB 37.790 37.790 39.489 -1.698 RESID 10 (F): H 7.964 7.964 6.800 1.164 RESID 11 (E): HA 4.111 4.111 4.320 -0.209 RESID 11 (E): H 8.353 8.353 7.981 0.372 RESID 12 (V): HA 3.831 3.831 3.806 0.025 RESID 12 (V): CA 61.507 61.507 63.397 -1.889 RESID 12 (V): CB 30.679 30.679 31.952 -1.273 RESID 12 (V): H 8.152 8.152 8.105 0.047 RESID 13 (R): HA 4.093 4.093 4.577 -0.484 RESID 13 (R): CA 54.632 54.632 53.965 0.666 RESID 13 (R): H 8.158 8.158 8.229 -0.071 RESID 14 (H): HA 4.531 4.531 4.470 0.061 RESID 14 (H): H 8.287 8.287 8.505 -0.218 RESID 15 (Q): HA 4.158 4.158 4.233 -0.075 RESID 15 (Q): CA 54.010 54.010 56.674 -2.664 RESID 15 (Q): H 8.286 8.286 8.277 0.009 N HA C CA CB H RESID 3 (E): ----- 0.086 ----- ----- ----- -0.391 RESID 4 (F): ----- 0.042 ----- ----- -0.823 0.826 RESID 5 (G): ----- ----- ----- -1.212 ----- 1.053 RESID 6 (H): ----- 0.968 ----- ----- ----- 0.827 RESID 7 (D): ----- 0.026 ----- -0.932 ----- 0.932 RESID 8 (S): ----- -0.207 ----- -0.744 -2.516 0.415 RESID 9 (G): ----- ----- ----- -2.269 ----- 0.136 RESID 10 (F): ----- -0.597 ----- 0.756 -1.698 1.164 RESID 11 (E): ----- -0.209 ----- ----- ----- 0.372 RESID 12 (V): ----- 0.025 ----- -1.889 -1.273 0.047 RESID 13 (R): ----- -0.484 ----- 0.666 ----- -0.071 RESID 14 (H): ----- 0.061 ----- ----- ----- -0.218 RESID 15 (Q): ----- -0.075 ----- -2.664 ----- 0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 16 Average Difference: 0.044 +/- 0.385 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: 1.530 ppm Count: 9 Average Difference: 1.049 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 5 Average Difference: 1.661 +/- 0.652 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 14 Average Difference: -0.380 +/- 0.501 ppm