For BMRB entry 19677: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 122.068 2.316 RESID 2 (E): HA 4.442 4.442 4.406 0.036 RESID 2 (E): CA 55.728 55.728 56.209 -0.481 RESID 2 (E): CB 29.270 29.270 30.951 -1.681 RESID 2 (E): H 8.830 8.830 8.496 0.334 RESID 3 (V): N 123.912 123.912 120.120 3.792 RESID 3 (V): HA 4.438 4.438 4.451 -0.013 RESID 3 (V): CA 59.978 59.978 59.370 0.608 RESID 3 (V): CB 32.662 32.662 32.068 0.594 RESID 3 (V): H 8.481 8.481 8.306 0.175 RESID 4 (P): HA 4.403 4.403 5.000 -0.597 RESID 4 (P): CA 63.069 63.069 62.389 0.680 RESID 5 (S): N 116.500 116.500 114.091 2.409 RESID 5 (S): HA 4.455 4.455 4.616 -0.161 RESID 5 (S): CA 58.370 58.370 58.280 0.090 RESID 5 (S): CB 63.975 63.975 64.000 -0.025 RESID 5 (S): H 8.412 8.412 8.529 -0.117 RESID 6 (G): N 110.732 110.732 110.305 0.427 RESID 6 (G): CA 44.605 44.605 45.144 -0.539 RESID 6 (G): H 8.219 8.219 7.857 0.362 RESID 7 (P): HA 4.444 4.444 4.391 0.053 RESID 7 (P): CA 63.459 63.459 64.260 -0.801 RESID 8 (N): N 119.996 119.996 112.421 7.575 RESID 8 (N): HA 4.941 4.941 4.974 -0.033 RESID 8 (N): CA 51.431 51.431 51.352 0.079 RESID 8 (N): CB 38.773 38.773 39.793 -1.020 RESID 8 (N): H 8.547 8.547 7.948 0.599 RESID 9 (P): HA 4.433 4.433 4.710 -0.277 RESID 9 (P): CB 32.200 32.200 30.045 2.155 RESID 10 (S): N 117.482 117.482 116.223 1.259 RESID 10 (S): HA 4.469 4.469 4.447 0.022 RESID 10 (S): H 8.229 8.229 8.619 -0.390 RESID 11 (S): N 115.586 115.586 114.127 1.459 RESID 11 (S): HA 4.459 4.459 4.548 -0.089 RESID 11 (S): CA 58.370 58.370 58.893 -0.523 RESID 11 (S): CB 63.975 63.975 63.883 0.092 RESID 11 (S): H 8.369 8.369 8.019 0.350 N HA C CA CB H RESID 3 (V): 3.792 -0.013 ----- 0.608 0.594 0.175 RESID 4 (P): ----- -0.597 ----- 0.680 ----- ----- RESID 5 (S): 2.409 -0.161 ----- 0.090 -0.025 -0.117 RESID 6 (G): 0.427 ----- ----- -0.539 ----- 0.362 RESID 7 (P): ----- 0.053 ----- -0.801 ----- ----- RESID 8 (N): 7.575 -0.033 ----- 0.079 -1.020 0.599 RESID 9 (P): ----- -0.277 ----- ----- 2.155 ----- RESID 10 (S): 1.259 0.022 ----- ----- ----- -0.390 RESID 11 (S): 1.459 -0.089 ----- -0.523 0.092 0.350 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 7 Average Difference: -2.748 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 11 Average Difference: 0.029 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.534 ppm Count: 8 Average Difference: 0.111 +/- 0.559 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 6 Average Difference: -0.019 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 7 Average Difference: -0.188 +/- 0.335 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 122.459 1.925 RESID 2 (E): HA 4.442 4.442 4.279 0.163 RESID 2 (E): CA 55.728 55.728 56.730 -1.002 RESID 2 (E): CB 29.270 29.270 29.982 -0.712 RESID 2 (E): H 8.830 8.830 8.566 0.264 RESID 3 (V): N 123.912 123.912 120.209 3.703 RESID 3 (V): HA 4.438 4.438 3.815 0.623 RESID 3 (V): CA 59.978 59.978 62.183 -2.205 RESID 3 (V): CB 32.662 32.662 31.235 1.427 RESID 3 (V): H 8.481 8.481 8.113 0.368 RESID 4 (P): HA 4.403 4.403 5.163 -0.760 RESID 4 (P): CA 63.069 63.069 62.002 1.067 RESID 5 (S): N 116.500 116.500 114.079 2.421 RESID 5 (S): HA 4.455 4.455 4.426 0.029 RESID 5 (S): CA 58.370 58.370 58.960 -0.590 RESID 5 (S): CB 63.975 63.975 63.854 0.121 RESID 5 (S): H 8.412 8.412 8.723 -0.311 RESID 6 (G): N 110.732 110.732 109.087 1.645 RESID 6 (G): CA 44.605 44.605 45.118 -0.513 RESID 6 (G): H 8.219 8.219 8.045 0.174 RESID 7 (P): HA 4.444 4.444 4.338 0.106 RESID 7 (P): CA 63.459 63.459 64.219 -0.760 RESID 8 (N): N 119.996 119.996 115.017 4.979 RESID 8 (N): HA 4.941 4.941 5.069 -0.128 RESID 8 (N): CA 51.431 51.431 49.992 1.439 RESID 8 (N): CB 38.773 38.773 40.503 -1.730 RESID 8 (N): H 8.547 8.547 7.987 0.560 RESID 9 (P): HA 4.433 4.433 4.522 -0.089 RESID 9 (P): CB 32.200 32.200 32.458 -0.258 RESID 10 (S): N 117.482 117.482 111.574 5.908 RESID 10 (S): HA 4.469 4.469 4.030 0.439 RESID 10 (S): H 8.229 8.229 8.955 -0.726 RESID 11 (S): N 115.586 115.586 115.300 0.286 RESID 11 (S): HA 4.459 4.459 4.681 -0.222 RESID 11 (S): CA 58.370 58.370 58.048 0.322 RESID 11 (S): CB 63.975 63.975 64.176 -0.201 RESID 11 (S): H 8.369 8.369 7.965 0.404 N HA C CA CB H RESID 3 (V): 3.703 0.623 ----- -2.205 1.427 0.368 RESID 4 (P): ----- -0.760 ----- 1.067 ----- ----- RESID 5 (S): 2.421 0.029 ----- -0.590 0.121 -0.311 RESID 6 (G): 1.645 ----- ----- -0.513 ----- 0.174 RESID 7 (P): ----- 0.106 ----- -0.760 ----- ----- RESID 8 (N): 4.979 -0.128 ----- 1.439 -1.730 0.560 RESID 9 (P): ----- -0.089 ----- ----- -0.258 ----- RESID 10 (S): 5.908 0.439 ----- ----- ----- -0.726 RESID 11 (S): 0.286 -0.222 ----- 0.322 -0.201 0.404 DATA CS_STAT_INFO N RMS: 3.500 ppm Count: 7 Average Difference: -2.981 +/- 1.981 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 11 Average Difference: -0.072 +/- 0.376 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: 1.138 ppm Count: 8 Average Difference: 0.280 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 6 Average Difference: 0.226 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 7 Average Difference: -0.105 +/- 0.458 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 122.225 2.159 RESID 2 (E): HA 4.442 4.442 4.560 -0.118 RESID 2 (E): CA 55.728 55.728 55.832 -0.104 RESID 2 (E): CB 29.270 29.270 30.998 -1.728 RESID 2 (E): H 8.830 8.830 8.452 0.378 RESID 3 (V): N 123.912 123.912 122.772 1.140 RESID 3 (V): HA 4.438 4.438 4.357 0.081 RESID 3 (V): CA 59.978 59.978 60.257 -0.279 RESID 3 (V): CB 32.662 32.662 31.743 0.919 RESID 3 (V): H 8.481 8.481 8.405 0.076 RESID 4 (P): HA 4.403 4.403 4.812 -0.409 RESID 4 (P): CA 63.069 63.069 62.209 0.860 RESID 5 (S): N 116.500 116.500 114.302 2.198 RESID 5 (S): HA 4.455 4.455 4.356 0.099 RESID 5 (S): CA 58.370 58.370 59.395 -1.025 RESID 5 (S): CB 63.975 63.975 63.569 0.406 RESID 5 (S): H 8.412 8.412 8.770 -0.358 RESID 6 (G): N 110.732 110.732 109.614 1.118 RESID 6 (G): CA 44.605 44.605 45.059 -0.454 RESID 6 (G): H 8.219 8.219 7.994 0.225 RESID 7 (P): HA 4.444 4.444 4.309 0.135 RESID 7 (P): CA 63.459 63.459 64.201 -0.742 RESID 8 (N): N 119.996 119.996 114.723 5.273 RESID 8 (N): HA 4.941 4.941 5.029 -0.088 RESID 8 (N): CA 51.431 51.431 51.760 -0.329 RESID 8 (N): CB 38.773 38.773 40.798 -2.025 RESID 8 (N): H 8.547 8.547 7.877 0.670 RESID 9 (P): HA 4.433 4.433 4.473 -0.040 RESID 9 (P): CB 32.200 32.200 30.274 1.926 RESID 10 (S): N 117.482 117.482 117.140 0.342 RESID 10 (S): HA 4.469 4.469 4.612 -0.143 RESID 10 (S): H 8.229 8.229 8.447 -0.218 RESID 11 (S): N 115.586 115.586 116.139 -0.553 RESID 11 (S): HA 4.459 4.459 4.148 0.311 RESID 11 (S): CA 58.370 58.370 59.344 -0.974 RESID 11 (S): CB 63.975 63.975 61.194 2.781 RESID 11 (S): H 8.369 8.369 8.323 0.046 N HA C CA CB H RESID 3 (V): 1.140 0.081 ----- -0.279 0.919 0.076 RESID 4 (P): ----- -0.409 ----- 0.860 ----- ----- RESID 5 (S): 2.198 0.099 ----- -1.025 0.406 -0.358 RESID 6 (G): 1.118 ----- ----- -0.454 ----- 0.225 RESID 7 (P): ----- 0.135 ----- -0.742 ----- ----- RESID 8 (N): 5.273 -0.088 ----- -0.329 -2.025 0.670 RESID 9 (P): ----- -0.040 ----- ----- 1.926 ----- RESID 10 (S): 0.342 -0.143 ----- ----- ----- -0.218 RESID 11 (S): -0.553 0.311 ----- -0.974 2.781 0.046 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 7 Average Difference: -1.668 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 11 Average Difference: -0.042 +/- 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: 0.679 ppm Count: 8 Average Difference: 0.381 +/- 0.601 ppm DATA CS_STAT_INFO CB RMS: 1.805 ppm Count: 6 Average Difference: -0.380 +/- 1.933 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 7 Average Difference: -0.117 +/- 0.349 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 121.372 3.012 RESID 2 (E): HA 4.442 4.442 4.240 0.202 RESID 2 (E): CA 55.728 55.728 56.205 -0.476 RESID 2 (E): CB 29.270 29.270 30.249 -0.979 RESID 2 (E): H 8.830 8.830 8.243 0.587 RESID 3 (V): N 123.912 123.912 118.562 5.350 RESID 3 (V): HA 4.438 4.438 3.839 0.599 RESID 3 (V): CA 59.978 59.978 62.192 -2.214 RESID 3 (V): CB 32.662 32.662 30.795 1.867 RESID 3 (V): H 8.481 8.481 8.069 0.412 RESID 4 (P): HA 4.403 4.403 4.784 -0.381 RESID 4 (P): CA 63.069 63.069 62.401 0.668 RESID 5 (S): N 116.500 116.500 113.739 2.761 RESID 5 (S): HA 4.455 4.455 4.277 0.178 RESID 5 (S): CA 58.370 58.370 60.241 -1.871 RESID 5 (S): CB 63.975 63.975 63.748 0.226 RESID 5 (S): H 8.412 8.412 8.280 0.132 RESID 6 (G): N 110.732 110.732 110.206 0.526 RESID 6 (G): CA 44.605 44.605 45.269 -0.664 RESID 6 (G): H 8.219 8.219 8.283 -0.064 RESID 7 (P): HA 4.444 4.444 4.300 0.144 RESID 7 (P): CA 63.459 63.459 64.195 -0.736 RESID 8 (N): N 119.996 119.996 113.372 6.624 RESID 8 (N): HA 4.941 4.941 4.984 -0.043 RESID 8 (N): CA 51.431 51.431 52.010 -0.579 RESID 8 (N): CB 38.773 38.773 40.252 -1.479 RESID 8 (N): H 8.547 8.547 8.023 0.524 RESID 9 (P): HA 4.433 4.433 4.630 -0.197 RESID 9 (P): CB 32.200 32.200 30.114 2.086 RESID 10 (S): N 117.482 117.482 115.031 2.451 RESID 10 (S): HA 4.469 4.469 4.576 -0.107 RESID 10 (S): H 8.229 8.229 8.802 -0.573 RESID 11 (S): N 115.586 115.586 117.160 -1.574 RESID 11 (S): HA 4.459 4.459 4.765 -0.306 RESID 11 (S): CA 58.370 58.370 58.561 -0.191 RESID 11 (S): CB 63.975 63.975 65.389 -1.414 RESID 11 (S): H 8.369 8.369 7.675 0.695 N HA C CA CB H RESID 3 (V): 5.350 0.599 ----- -2.214 1.867 0.412 RESID 4 (P): ----- -0.381 ----- 0.668 ----- ----- RESID 5 (S): 2.761 0.178 ----- -1.871 0.226 0.132 RESID 6 (G): 0.526 ----- ----- -0.664 ----- -0.064 RESID 7 (P): ----- 0.144 ----- -0.736 ----- ----- RESID 8 (N): 6.624 -0.043 ----- -0.579 -1.479 0.524 RESID 9 (P): ----- -0.197 ----- ----- 2.086 ----- RESID 10 (S): 2.451 -0.107 ----- ----- ----- -0.573 RESID 11 (S): -1.574 -0.306 ----- -0.191 -1.414 0.695 DATA CS_STAT_INFO N RMS: 3.741 ppm Count: 7 Average Difference: -2.736 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 11 Average Difference: -0.059 +/- 0.294 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: 1.142 ppm Count: 8 Average Difference: 0.758 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 6 Average Difference: -0.051 +/- 1.614 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 7 Average Difference: -0.245 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 123.503 0.881 RESID 2 (E): HA 4.442 4.442 4.318 0.124 RESID 2 (E): CA 55.728 55.728 55.834 -0.106 RESID 2 (E): CB 29.270 29.270 28.282 0.988 RESID 2 (E): H 8.830 8.830 8.854 -0.024 RESID 3 (V): N 123.912 123.912 120.216 3.696 RESID 3 (V): HA 4.438 4.438 3.837 0.601 RESID 3 (V): CA 59.978 59.978 62.624 -2.646 RESID 3 (V): CB 32.662 32.662 31.623 1.039 RESID 3 (V): H 8.481 8.481 8.247 0.234 RESID 4 (P): HA 4.403 4.403 4.808 -0.405 RESID 4 (P): CA 63.069 63.069 62.144 0.925 RESID 5 (S): N 116.500 116.500 115.210 1.290 RESID 5 (S): HA 4.455 4.455 4.536 -0.081 RESID 5 (S): CA 58.370 58.370 58.659 -0.289 RESID 5 (S): CB 63.975 63.975 63.441 0.534 RESID 5 (S): H 8.412 8.412 8.789 -0.377 RESID 6 (G): N 110.732 110.732 109.939 0.793 RESID 6 (G): CA 44.605 44.605 45.197 -0.592 RESID 6 (G): H 8.219 8.219 7.697 0.522 RESID 7 (P): HA 4.444 4.444 4.229 0.215 RESID 7 (P): CA 63.459 63.459 64.639 -1.180 RESID 8 (N): N 119.996 119.996 112.939 7.057 RESID 8 (N): HA 4.941 4.941 4.560 0.381 RESID 8 (N): CA 51.431 51.431 50.953 0.478 RESID 8 (N): CB 38.773 38.773 38.556 0.217 RESID 8 (N): H 8.547 8.547 7.735 0.812 RESID 9 (P): HA 4.433 4.433 4.615 -0.182 RESID 9 (P): CB 32.200 32.200 30.250 1.950 RESID 10 (S): N 117.482 117.482 116.439 1.043 RESID 10 (S): HA 4.469 4.469 4.454 0.015 RESID 10 (S): H 8.229 8.229 8.345 -0.116 RESID 11 (S): N 115.586 115.586 113.355 2.231 RESID 11 (S): HA 4.459 4.459 4.066 0.393 RESID 11 (S): CA 58.370 58.370 59.605 -1.234 RESID 11 (S): CB 63.975 63.975 62.401 1.574 RESID 11 (S): H 8.369 8.369 7.789 0.580 N HA C CA CB H RESID 3 (V): 3.696 0.601 ----- -2.646 1.039 0.234 RESID 4 (P): ----- -0.405 ----- 0.925 ----- ----- RESID 5 (S): 1.290 -0.081 ----- -0.289 0.534 -0.377 RESID 6 (G): 0.793 ----- ----- -0.592 ----- 0.522 RESID 7 (P): ----- 0.215 ----- -1.180 ----- ----- RESID 8 (N): 7.057 0.381 ----- 0.478 0.217 0.812 RESID 9 (P): ----- -0.182 ----- ----- 1.950 ----- RESID 10 (S): 1.043 0.015 ----- ----- ----- -0.116 RESID 11 (S): 2.231 0.393 ----- -1.234 1.574 0.580 DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 7 Average Difference: -2.427 +/- 2.286 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 11 Average Difference: -0.155 +/- 0.295 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: 1.196 ppm Count: 8 Average Difference: 0.581 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 6 Average Difference: -1.050 +/- 0.640 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 7 Average Difference: -0.233 +/- 0.428 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 121.483 2.901 RESID 2 (E): HA 4.442 4.442 4.620 -0.178 RESID 2 (E): CA 55.728 55.728 55.416 0.312 RESID 2 (E): CB 29.270 29.270 32.139 -2.869 RESID 2 (E): H 8.830 8.830 7.677 1.153 RESID 3 (V): N 123.912 123.912 123.848 0.064 RESID 3 (V): HA 4.438 4.438 4.350 0.088 RESID 3 (V): CA 59.978 59.978 60.943 -0.965 RESID 3 (V): CB 32.662 32.662 31.907 0.755 RESID 3 (V): H 8.481 8.481 8.324 0.157 RESID 4 (P): HA 4.403 4.403 4.805 -0.402 RESID 4 (P): CA 63.069 63.069 62.213 0.856 RESID 5 (S): N 116.500 116.500 114.202 2.298 RESID 5 (S): HA 4.455 4.455 4.344 0.111 RESID 5 (S): CA 58.370 58.370 59.535 -1.165 RESID 5 (S): CB 63.975 63.975 64.451 -0.476 RESID 5 (S): H 8.412 8.412 8.485 -0.073 RESID 6 (G): N 110.732 110.732 110.278 0.454 RESID 6 (G): CA 44.605 44.605 45.330 -0.725 RESID 6 (G): H 8.219 8.219 8.273 -0.054 RESID 7 (P): HA 4.444 4.444 4.294 0.150 RESID 7 (P): CA 63.459 63.459 64.398 -0.939 RESID 8 (N): N 119.996 119.996 113.117 6.879 RESID 8 (N): HA 4.941 4.941 4.911 0.030 RESID 8 (N): CA 51.431 51.431 51.347 0.084 RESID 8 (N): CB 38.773 38.773 38.843 -0.070 RESID 8 (N): H 8.547 8.547 7.976 0.571 RESID 9 (P): HA 4.433 4.433 4.440 -0.007 RESID 9 (P): CB 32.200 32.200 29.952 2.248 RESID 10 (S): N 117.482 117.482 115.218 2.264 RESID 10 (S): HA 4.469 4.469 4.561 -0.092 RESID 10 (S): H 8.229 8.229 8.655 -0.426 RESID 11 (S): N 115.586 115.586 117.821 -2.235 RESID 11 (S): HA 4.459 4.459 4.579 -0.120 RESID 11 (S): CA 58.370 58.370 58.501 -0.131 RESID 11 (S): CB 63.975 63.975 63.366 0.609 RESID 11 (S): H 8.369 8.369 8.002 0.367 N HA C CA CB H RESID 3 (V): 0.064 0.088 ----- -0.965 0.755 0.157 RESID 4 (P): ----- -0.402 ----- 0.856 ----- ----- RESID 5 (S): 2.298 0.111 ----- -1.165 -0.476 -0.073 RESID 6 (G): 0.454 ----- ----- -0.725 ----- -0.054 RESID 7 (P): ----- 0.150 ----- -0.939 ----- ----- RESID 8 (N): 6.879 0.030 ----- 0.084 -0.070 0.571 RESID 9 (P): ----- -0.007 ----- ----- 2.248 ----- RESID 10 (S): 2.264 -0.092 ----- ----- ----- -0.426 RESID 11 (S): -2.235 -0.120 ----- -0.131 0.609 0.367 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 7 Average Difference: -1.804 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 11 Average Difference: -0.012 +/- 0.203 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: 0.754 ppm Count: 8 Average Difference: 0.334 +/- 0.723 ppm DATA CS_STAT_INFO CB RMS: 1.552 ppm Count: 6 Average Difference: -0.033 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 7 Average Difference: -0.242 +/- 0.516 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 123.251 1.133 RESID 2 (E): HA 4.442 4.442 4.291 0.151 RESID 2 (E): CA 55.728 55.728 56.200 -0.471 RESID 2 (E): CB 29.270 29.270 28.477 0.794 RESID 2 (E): H 8.830 8.830 8.847 -0.017 RESID 3 (V): N 123.912 123.912 118.669 5.243 RESID 3 (V): HA 4.438 4.438 3.755 0.683 RESID 3 (V): CA 59.978 59.978 62.859 -2.881 RESID 3 (V): CB 32.662 32.662 30.416 2.245 RESID 3 (V): H 8.481 8.481 8.134 0.347 RESID 4 (P): HA 4.403 4.403 4.841 -0.438 RESID 4 (P): CA 63.069 63.069 61.995 1.074 RESID 5 (S): N 116.500 116.500 114.148 2.352 RESID 5 (S): HA 4.455 4.455 4.471 -0.016 RESID 5 (S): CA 58.370 58.370 58.616 -0.246 RESID 5 (S): CB 63.975 63.975 63.324 0.651 RESID 5 (S): H 8.412 8.412 8.737 -0.325 RESID 6 (G): N 110.732 110.732 109.477 1.255 RESID 6 (G): CA 44.605 44.605 45.316 -0.711 RESID 6 (G): H 8.219 8.219 7.876 0.343 RESID 7 (P): HA 4.444 4.444 4.146 0.298 RESID 7 (P): CA 63.459 63.459 64.837 -1.378 RESID 8 (N): N 119.996 119.996 113.306 6.690 RESID 8 (N): HA 4.941 4.941 4.666 0.275 RESID 8 (N): CA 51.431 51.431 50.640 0.791 RESID 8 (N): CB 38.773 38.773 38.012 0.761 RESID 8 (N): H 8.547 8.547 8.092 0.455 RESID 9 (P): HA 4.433 4.433 4.605 -0.172 RESID 9 (P): CB 32.200 32.200 29.796 2.405 RESID 10 (S): N 117.482 117.482 114.861 2.621 RESID 10 (S): HA 4.469 4.469 4.367 0.102 RESID 10 (S): H 8.229 8.229 8.516 -0.287 RESID 11 (S): N 115.586 115.586 114.895 0.691 RESID 11 (S): HA 4.459 4.459 4.568 -0.109 RESID 11 (S): CA 58.370 58.370 58.129 0.241 RESID 11 (S): CB 63.975 63.975 63.233 0.742 RESID 11 (S): H 8.369 8.369 8.319 0.050 N HA C CA CB H RESID 3 (V): 5.243 0.683 ----- -2.881 2.245 0.347 RESID 4 (P): ----- -0.438 ----- 1.074 ----- ----- RESID 5 (S): 2.352 -0.016 ----- -0.246 0.651 -0.325 RESID 6 (G): 1.255 ----- ----- -0.711 ----- 0.343 RESID 7 (P): ----- 0.298 ----- -1.378 ----- ----- RESID 8 (N): 6.690 0.275 ----- 0.791 0.761 0.455 RESID 9 (P): ----- -0.172 ----- ----- 2.405 ----- RESID 10 (S): 2.621 0.102 ----- ----- ----- -0.287 RESID 11 (S): 0.691 -0.109 ----- 0.241 0.742 0.050 DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 7 Average Difference: -2.855 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 11 Average Difference: -0.130 +/- 0.305 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: 1.266 ppm Count: 8 Average Difference: 0.448 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 6 Average Difference: -1.266 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 7 Average Difference: -0.081 +/- 0.313 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 123.618 0.766 RESID 2 (E): HA 4.442 4.442 4.413 0.029 RESID 2 (E): CA 55.728 55.728 56.334 -0.606 RESID 2 (E): CB 29.270 29.270 30.579 -1.310 RESID 2 (E): H 8.830 8.830 8.358 0.471 RESID 3 (V): N 123.912 123.912 124.419 -0.507 RESID 3 (V): HA 4.438 4.438 4.280 0.158 RESID 3 (V): CA 59.978 59.978 60.654 -0.676 RESID 3 (V): CB 32.662 32.662 31.650 1.012 RESID 3 (V): H 8.481 8.481 8.270 0.211 RESID 4 (P): HA 4.403 4.403 4.669 -0.266 RESID 4 (P): CA 63.069 63.069 62.298 0.771 RESID 5 (S): N 116.500 116.500 113.736 2.764 RESID 5 (S): HA 4.455 4.455 4.396 0.059 RESID 5 (S): CA 58.370 58.370 58.866 -0.496 RESID 5 (S): CB 63.975 63.975 63.196 0.779 RESID 5 (S): H 8.412 8.412 8.415 -0.003 RESID 6 (G): N 110.732 110.732 109.365 1.367 RESID 6 (G): CA 44.605 44.605 45.088 -0.483 RESID 6 (G): H 8.219 8.219 7.843 0.376 RESID 7 (P): HA 4.444 4.444 4.310 0.134 RESID 7 (P): CA 63.459 63.459 64.398 -0.939 RESID 8 (N): N 119.996 119.996 113.459 6.537 RESID 8 (N): HA 4.941 4.941 4.999 -0.058 RESID 8 (N): CA 51.431 51.431 51.480 -0.049 RESID 8 (N): CB 38.773 38.773 40.656 -1.883 RESID 8 (N): H 8.547 8.547 7.857 0.690 RESID 9 (P): HA 4.433 4.433 4.664 -0.231 RESID 9 (P): CB 32.200 32.200 30.776 1.424 RESID 10 (S): N 117.482 117.482 118.588 -1.106 RESID 10 (S): HA 4.469 4.469 4.556 -0.087 RESID 10 (S): H 8.229 8.229 8.491 -0.262 RESID 11 (S): N 115.586 115.586 115.891 -0.305 RESID 11 (S): HA 4.459 4.459 4.149 0.310 RESID 11 (S): CA 58.370 58.370 58.974 -0.604 RESID 11 (S): CB 63.975 63.975 62.289 1.686 RESID 11 (S): H 8.369 8.369 8.619 -0.250 N HA C CA CB H RESID 3 (V): -0.507 0.158 ----- -0.676 1.012 0.211 RESID 4 (P): ----- -0.266 ----- 0.771 ----- ----- RESID 5 (S): 2.764 0.059 ----- -0.496 0.779 -0.003 RESID 6 (G): 1.367 ----- ----- -0.483 ----- 0.376 RESID 7 (P): ----- 0.134 ----- -0.939 ----- ----- RESID 8 (N): 6.537 -0.058 ----- -0.049 -1.883 0.690 RESID 9 (P): ----- -0.231 ----- ----- 1.424 ----- RESID 10 (S): -1.106 -0.087 ----- ----- ----- -0.262 RESID 11 (S): -0.305 0.310 ----- -0.604 1.686 -0.250 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 7 Average Difference: -1.359 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 11 Average Difference: -0.069 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.627 ppm Count: 8 Average Difference: 0.385 +/- 0.529 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 6 Average Difference: -0.285 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 7 Average Difference: -0.176 +/- 0.365 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 121.065 3.319 RESID 2 (E): HA 4.442 4.442 4.456 -0.014 RESID 2 (E): CA 55.728 55.728 55.715 0.013 RESID 2 (E): CB 29.270 29.270 30.258 -0.988 RESID 2 (E): H 8.830 8.830 8.455 0.375 RESID 3 (V): N 123.912 123.912 120.116 3.796 RESID 3 (V): HA 4.438 4.438 3.853 0.585 RESID 3 (V): CA 59.978 59.978 62.436 -2.458 RESID 3 (V): CB 32.662 32.662 30.870 1.792 RESID 3 (V): H 8.481 8.481 7.946 0.535 RESID 4 (P): HA 4.403 4.403 4.690 -0.287 RESID 4 (P): CA 63.069 63.069 61.988 1.081 RESID 5 (S): N 116.500 116.500 114.258 2.242 RESID 5 (S): HA 4.455 4.455 4.550 -0.095 RESID 5 (S): CA 58.370 58.370 58.381 -0.011 RESID 5 (S): CB 63.975 63.975 63.583 0.392 RESID 5 (S): H 8.412 8.412 8.350 0.062 RESID 6 (G): N 110.732 110.732 110.527 0.205 RESID 6 (G): CA 44.605 44.605 45.031 -0.426 RESID 6 (G): H 8.219 8.219 7.882 0.337 RESID 7 (P): HA 4.444 4.444 4.332 0.112 RESID 7 (P): CA 63.459 63.459 64.407 -0.948 RESID 8 (N): N 119.996 119.996 112.396 7.600 RESID 8 (N): HA 4.941 4.941 4.873 0.068 RESID 8 (N): CA 51.431 51.431 50.893 0.538 RESID 8 (N): CB 38.773 38.773 39.504 -0.731 RESID 8 (N): H 8.547 8.547 7.850 0.697 RESID 9 (P): HA 4.433 4.433 4.480 -0.047 RESID 9 (P): CB 32.200 32.200 32.030 0.170 RESID 10 (S): N 117.482 117.482 112.308 5.174 RESID 10 (S): HA 4.469 4.469 4.159 0.310 RESID 10 (S): H 8.229 8.229 8.668 -0.439 RESID 11 (S): N 115.586 115.586 116.264 -0.678 RESID 11 (S): HA 4.459 4.459 4.701 -0.242 RESID 11 (S): CA 58.370 58.370 57.966 0.404 RESID 11 (S): CB 63.975 63.975 64.828 -0.853 RESID 11 (S): H 8.369 8.369 8.108 0.261 N HA C CA CB H RESID 3 (V): 3.796 0.585 ----- -2.458 1.792 0.535 RESID 4 (P): ----- -0.287 ----- 1.081 ----- ----- RESID 5 (S): 2.242 -0.095 ----- -0.011 0.392 0.062 RESID 6 (G): 0.205 ----- ----- -0.426 ----- 0.337 RESID 7 (P): ----- 0.112 ----- -0.948 ----- ----- RESID 8 (N): 7.600 0.068 ----- 0.538 -0.731 0.697 RESID 9 (P): ----- -0.047 ----- ----- 0.170 ----- RESID 10 (S): 5.174 0.310 ----- ----- ----- -0.439 RESID 11 (S): -0.678 -0.242 ----- 0.404 -0.853 0.261 DATA CS_STAT_INFO N RMS: 4.062 ppm Count: 7 Average Difference: -3.094 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 11 Average Difference: -0.105 +/- 0.279 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: 1.045 ppm Count: 8 Average Difference: 0.226 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 6 Average Difference: 0.036 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 7 Average Difference: -0.261 +/- 0.368 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.384 124.384 120.768 3.616 RESID 2 (E): HA 4.442 4.442 4.369 0.073 RESID 2 (E): CA 55.728 55.728 56.425 -0.697 RESID 2 (E): CB 29.270 29.270 29.463 -0.193 RESID 2 (E): H 8.830 8.830 8.057 0.773 RESID 3 (V): N 123.912 123.912 120.446 3.466 RESID 3 (V): HA 4.438 4.438 3.810 0.628 RESID 3 (V): CA 59.978 59.978 62.543 -2.565 RESID 3 (V): CB 32.662 32.662 32.018 0.644 RESID 3 (V): H 8.481 8.481 8.010 0.471 RESID 4 (P): HA 4.403 4.403 4.652 -0.249 RESID 4 (P): CA 63.069 63.069 62.372 0.697 RESID 5 (S): N 116.500 116.500 114.038 2.462 RESID 5 (S): HA 4.455 4.455 4.250 0.205 RESID 5 (S): CA 58.370 58.370 59.845 -1.475 RESID 5 (S): CB 63.975 63.975 63.353 0.622 RESID 5 (S): H 8.412 8.412 8.607 -0.195 RESID 6 (G): N 110.732 110.732 109.255 1.477 RESID 6 (G): CA 44.605 44.605 45.004 -0.399 RESID 6 (G): H 8.219 8.219 7.958 0.261 RESID 7 (P): HA 4.444 4.444 4.325 0.119 RESID 7 (P): CA 63.459 63.459 64.124 -0.665 RESID 8 (N): N 119.996 119.996 114.930 5.066 RESID 8 (N): HA 4.941 4.941 5.061 -0.120 RESID 8 (N): CA 51.431 51.431 51.054 0.377 RESID 8 (N): CB 38.773 38.773 40.871 -2.098 RESID 8 (N): H 8.547 8.547 8.269 0.278 RESID 9 (P): HA 4.433 4.433 4.631 -0.198 RESID 9 (P): CB 32.200 32.200 29.638 2.562 RESID 10 (S): N 117.482 117.482 116.084 1.398 RESID 10 (S): HA 4.469 4.469 4.571 -0.102 RESID 10 (S): H 8.229 8.229 8.343 -0.114 RESID 11 (S): N 115.586 115.586 114.079 1.507 RESID 11 (S): HA 4.459 4.459 4.054 0.405 RESID 11 (S): CA 58.370 58.370 59.304 -0.934 RESID 11 (S): CB 63.975 63.975 61.265 2.710 RESID 11 (S): H 8.369 8.369 8.541 -0.172 N HA C CA CB H RESID 3 (V): 3.466 0.628 ----- -2.565 0.644 0.471 RESID 4 (P): ----- -0.249 ----- 0.697 ----- ----- RESID 5 (S): 2.462 0.205 ----- -1.475 0.622 -0.195 RESID 6 (G): 1.477 ----- ----- -0.399 ----- 0.261 RESID 7 (P): ----- 0.119 ----- -0.665 ----- ----- RESID 8 (N): 5.066 -0.120 ----- 0.377 -2.098 0.278 RESID 9 (P): ----- -0.198 ----- ----- 2.562 ----- RESID 10 (S): 1.398 -0.102 ----- ----- ----- -0.114 RESID 11 (S): 1.507 0.405 ----- -0.934 2.710 -0.172 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 7 Average Difference: -2.713 +/- 1.396 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 11 Average Difference: -0.127 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 8 Average Difference: 0.707 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.786 ppm Count: 6 Average Difference: -0.708 +/- 1.797 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 7 Average Difference: -0.186 +/- 0.366 ppm