For BMRB entry 19580: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.701 -0.558 RESID 3 (L): H 8.275 8.275 7.841 0.434 RESID 4 (V): HA 3.521 3.521 4.234 -0.713 RESID 4 (V): H 7.747 7.747 7.887 -0.140 RESID 5 (N): HA 4.367 4.367 4.437 -0.070 RESID 5 (N): H 7.976 7.976 8.606 -0.630 RESID 6 (E): HA 4.175 4.175 4.098 0.077 RESID 6 (E): H 7.987 7.987 8.577 -0.590 RESID 7 (I): HA 3.697 3.697 3.868 -0.171 RESID 7 (I): H 8.101 8.101 7.914 0.187 RESID 8 (L): HA 4.093 4.093 4.034 0.059 RESID 8 (L): H 8.289 8.289 7.675 0.615 RESID 9 (N): HA 4.643 4.643 4.510 0.133 RESID 9 (N): H 7.891 7.891 7.858 0.033 N HA C CA CB H RESID 4 (V): ----- -0.713 ----- ----- ----- -0.140 RESID 5 (N): ----- -0.070 ----- ----- ----- -0.630 RESID 6 (E): ----- 0.077 ----- ----- ----- -0.590 RESID 7 (I): ----- -0.171 ----- ----- ----- 0.187 RESID 8 (L): ----- 0.059 ----- ----- ----- 0.615 RESID 9 (N): ----- 0.133 ----- ----- ----- 0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 7 Average Difference: 0.178 +/- 0.332 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: 0.442 ppm Count: 7 Average Difference: 0.013 +/- 0.477 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.502 -0.359 RESID 3 (L): H 8.275 8.275 8.121 0.154 RESID 4 (V): HA 3.521 3.521 4.026 -0.505 RESID 4 (V): H 7.747 7.747 7.508 0.239 RESID 5 (N): HA 4.367 4.367 4.424 -0.057 RESID 5 (N): H 7.976 7.976 8.601 -0.625 RESID 6 (E): HA 4.175 4.175 4.127 0.048 RESID 6 (E): H 7.987 7.987 8.548 -0.561 RESID 7 (I): HA 3.697 3.697 3.877 -0.180 RESID 7 (I): H 8.101 8.101 8.025 0.076 RESID 8 (L): HA 4.093 4.093 4.027 0.066 RESID 8 (L): H 8.289 8.289 7.722 0.567 RESID 9 (N): HA 4.643 4.643 4.491 0.152 RESID 9 (N): H 7.891 7.891 7.713 0.178 N HA C CA CB H RESID 4 (V): ----- -0.505 ----- ----- ----- 0.239 RESID 5 (N): ----- -0.057 ----- ----- ----- -0.625 RESID 6 (E): ----- 0.048 ----- ----- ----- -0.561 RESID 7 (I): ----- -0.180 ----- ----- ----- 0.076 RESID 8 (L): ----- 0.066 ----- ----- ----- 0.567 RESID 9 (N): ----- 0.152 ----- ----- ----- 0.178 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 7 Average Difference: 0.119 +/- 0.241 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: 0.404 ppm Count: 7 Average Difference: -0.004 +/- 0.437 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.533 -0.390 RESID 3 (L): H 8.275 8.275 8.327 -0.052 RESID 4 (V): HA 3.521 3.521 4.327 -0.806 RESID 4 (V): H 7.747 7.747 7.803 -0.056 RESID 5 (N): HA 4.367 4.367 4.513 -0.146 RESID 5 (N): H 7.976 7.976 8.553 -0.577 RESID 6 (E): HA 4.175 4.175 4.123 0.052 RESID 6 (E): H 7.987 7.987 8.835 -0.848 RESID 7 (I): HA 3.697 3.697 3.929 -0.232 RESID 7 (I): H 8.101 8.101 7.216 0.885 RESID 8 (L): HA 4.093 4.093 4.053 0.040 RESID 8 (L): H 8.289 8.289 7.667 0.622 RESID 9 (N): HA 4.643 4.643 4.505 0.138 RESID 9 (N): H 7.891 7.891 8.038 -0.147 N HA C CA CB H RESID 4 (V): ----- -0.806 ----- ----- ----- -0.056 RESID 5 (N): ----- -0.146 ----- ----- ----- -0.577 RESID 6 (E): ----- 0.052 ----- ----- ----- -0.848 RESID 7 (I): ----- -0.232 ----- ----- ----- 0.885 RESID 8 (L): ----- 0.040 ----- ----- ----- 0.622 RESID 9 (N): ----- 0.138 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 7 Average Difference: 0.192 +/- 0.327 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: 0.567 ppm Count: 7 Average Difference: 0.025 +/- 0.612 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.539 -0.396 RESID 3 (L): H 8.275 8.275 7.911 0.364 RESID 4 (V): HA 3.521 3.521 4.228 -0.707 RESID 4 (V): H 7.747 7.747 7.738 0.009 RESID 5 (N): HA 4.367 4.367 4.505 -0.138 RESID 5 (N): H 7.976 7.976 8.577 -0.601 RESID 6 (E): HA 4.175 4.175 4.098 0.077 RESID 6 (E): H 7.987 7.987 8.941 -0.954 RESID 7 (I): HA 3.697 3.697 3.933 -0.236 RESID 7 (I): H 8.101 8.101 7.235 0.866 RESID 8 (L): HA 4.093 4.093 3.978 0.115 RESID 8 (L): H 8.289 8.289 7.653 0.636 RESID 9 (N): HA 4.643 4.643 4.446 0.197 RESID 9 (N): H 7.891 7.891 7.871 0.020 N HA C CA CB H RESID 4 (V): ----- -0.707 ----- ----- ----- 0.009 RESID 5 (N): ----- -0.138 ----- ----- ----- -0.601 RESID 6 (E): ----- 0.077 ----- ----- ----- -0.954 RESID 7 (I): ----- -0.236 ----- ----- ----- 0.866 RESID 8 (L): ----- 0.115 ----- ----- ----- 0.636 RESID 9 (N): ----- 0.197 ----- ----- ----- 0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 7 Average Difference: 0.156 +/- 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: 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: 0.605 ppm Count: 7 Average Difference: -0.049 +/- 0.651 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.449 -0.306 RESID 3 (L): H 8.275 8.275 8.104 0.171 RESID 4 (V): HA 3.521 3.521 4.287 -0.766 RESID 4 (V): H 7.747 7.747 7.693 0.054 RESID 5 (N): HA 4.367 4.367 4.524 -0.157 RESID 5 (N): H 7.976 7.976 8.593 -0.617 RESID 6 (E): HA 4.175 4.175 4.059 0.116 RESID 6 (E): H 7.987 7.987 8.940 -0.953 RESID 7 (I): HA 3.697 3.697 3.971 -0.274 RESID 7 (I): H 8.101 8.101 7.184 0.917 RESID 8 (L): HA 4.093 4.093 4.025 0.068 RESID 8 (L): H 8.289 8.289 7.556 0.733 RESID 9 (N): HA 4.643 4.643 4.449 0.194 RESID 9 (N): H 7.891 7.891 8.020 -0.129 N HA C CA CB H RESID 4 (V): ----- -0.766 ----- ----- ----- 0.054 RESID 5 (N): ----- -0.157 ----- ----- ----- -0.617 RESID 6 (E): ----- 0.116 ----- ----- ----- -0.953 RESID 7 (I): ----- -0.274 ----- ----- ----- 0.917 RESID 8 (L): ----- 0.068 ----- ----- ----- 0.733 RESID 9 (N): ----- 0.194 ----- ----- ----- -0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 7 Average Difference: 0.161 +/- 0.331 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: 0.623 ppm Count: 7 Average Difference: -0.025 +/- 0.672 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.598 -0.455 RESID 3 (L): H 8.275 8.275 8.293 -0.018 RESID 4 (V): HA 3.521 3.521 4.307 -0.786 RESID 4 (V): H 7.747 7.747 7.775 -0.028 RESID 5 (N): HA 4.367 4.367 4.491 -0.124 RESID 5 (N): H 7.976 7.976 8.499 -0.523 RESID 6 (E): HA 4.175 4.175 4.060 0.115 RESID 6 (E): H 7.987 7.987 8.861 -0.874 RESID 7 (I): HA 3.697 3.697 3.901 -0.204 RESID 7 (I): H 8.101 8.101 7.191 0.910 RESID 8 (L): HA 4.093 4.093 3.824 0.269 RESID 8 (L): H 8.289 8.289 7.503 0.786 RESID 9 (N): HA 4.643 4.643 4.393 0.250 RESID 9 (N): H 7.891 7.891 7.886 0.005 N HA C CA CB H RESID 4 (V): ----- -0.786 ----- ----- ----- -0.028 RESID 5 (N): ----- -0.124 ----- ----- ----- -0.523 RESID 6 (E): ----- 0.115 ----- ----- ----- -0.874 RESID 7 (I): ----- -0.204 ----- ----- ----- 0.910 RESID 8 (L): ----- 0.269 ----- ----- ----- 0.786 RESID 9 (N): ----- 0.250 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 7 Average Difference: 0.134 +/- 0.388 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: 0.596 ppm Count: 7 Average Difference: -0.037 +/- 0.642 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.497 -0.354 RESID 3 (L): H 8.275 8.275 8.086 0.189 RESID 4 (V): HA 3.521 3.521 4.306 -0.785 RESID 4 (V): H 7.747 7.747 7.793 -0.046 RESID 5 (N): HA 4.367 4.367 4.527 -0.160 RESID 5 (N): H 7.976 7.976 8.658 -0.682 RESID 6 (E): HA 4.175 4.175 4.104 0.071 RESID 6 (E): H 7.987 7.987 8.897 -0.910 RESID 7 (I): HA 3.697 3.697 3.935 -0.238 RESID 7 (I): H 8.101 8.101 7.159 0.942 RESID 8 (L): HA 4.093 4.093 3.949 0.144 RESID 8 (L): H 8.289 8.289 7.606 0.683 RESID 9 (N): HA 4.643 4.643 4.439 0.204 RESID 9 (N): H 7.891 7.891 7.862 0.029 N HA C CA CB H RESID 4 (V): ----- -0.785 ----- ----- ----- -0.046 RESID 5 (N): ----- -0.160 ----- ----- ----- -0.682 RESID 6 (E): ----- 0.071 ----- ----- ----- -0.910 RESID 7 (I): ----- -0.238 ----- ----- ----- 0.942 RESID 8 (L): ----- 0.144 ----- ----- ----- 0.683 RESID 9 (N): ----- 0.204 ----- ----- ----- 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: 0.357 ppm Count: 7 Average Difference: 0.160 +/- 0.345 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: 0.619 ppm Count: 7 Average Difference: -0.029 +/- 0.668 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.752 -0.609 RESID 3 (L): H 8.275 8.275 8.163 0.112 RESID 4 (V): HA 3.521 3.521 4.158 -0.637 RESID 4 (V): H 7.747 7.747 7.905 -0.158 RESID 5 (N): HA 4.367 4.367 4.426 -0.059 RESID 5 (N): H 7.976 7.976 8.581 -0.605 RESID 6 (E): HA 4.175 4.175 4.075 0.100 RESID 6 (E): H 7.987 7.987 8.755 -0.768 RESID 7 (I): HA 3.697 3.697 3.854 -0.157 RESID 7 (I): H 8.101 8.101 7.915 0.186 RESID 8 (L): HA 4.093 4.093 3.953 0.140 RESID 8 (L): H 8.289 8.289 7.741 0.548 RESID 9 (N): HA 4.643 4.643 4.390 0.253 RESID 9 (N): H 7.891 7.891 8.002 -0.111 N HA C CA CB H RESID 4 (V): ----- -0.637 ----- ----- ----- -0.158 RESID 5 (N): ----- -0.059 ----- ----- ----- -0.605 RESID 6 (E): ----- 0.100 ----- ----- ----- -0.768 RESID 7 (I): ----- -0.157 ----- ----- ----- 0.186 RESID 8 (L): ----- 0.140 ----- ----- ----- 0.548 RESID 9 (N): ----- 0.253 ----- ----- ----- -0.111 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 7 Average Difference: 0.138 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 7 Average Difference: 0.114 +/- 0.456 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.660 -0.517 RESID 3 (L): H 8.275 8.275 8.076 0.199 RESID 4 (V): HA 3.521 3.521 4.149 -0.628 RESID 4 (V): H 7.747 7.747 7.715 0.032 RESID 5 (N): HA 4.367 4.367 4.438 -0.071 RESID 5 (N): H 7.976 7.976 8.559 -0.583 RESID 6 (E): HA 4.175 4.175 4.067 0.108 RESID 6 (E): H 7.987 7.987 8.481 -0.494 RESID 7 (I): HA 3.697 3.697 3.823 -0.126 RESID 7 (I): H 8.101 8.101 7.870 0.231 RESID 8 (L): HA 4.093 4.093 3.997 0.096 RESID 8 (L): H 8.289 8.289 7.711 0.578 RESID 9 (N): HA 4.643 4.643 4.174 0.469 RESID 9 (N): H 7.891 7.891 7.655 0.236 N HA C CA CB H RESID 4 (V): ----- -0.628 ----- ----- ----- 0.032 RESID 5 (N): ----- -0.071 ----- ----- ----- -0.583 RESID 6 (E): ----- 0.108 ----- ----- ----- -0.494 RESID 7 (I): ----- -0.126 ----- ----- ----- 0.231 RESID 8 (L): ----- 0.096 ----- ----- ----- 0.578 RESID 9 (N): ----- 0.469 ----- ----- ----- 0.236 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 7 Average Difference: 0.096 +/- 0.379 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: 0.391 ppm Count: 7 Average Difference: -0.028 +/- 0.421 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.644 -0.501 RESID 3 (L): H 8.275 8.275 8.125 0.150 RESID 4 (V): HA 3.521 3.521 4.272 -0.751 RESID 4 (V): H 7.747 7.747 7.771 -0.024 RESID 5 (N): HA 4.367 4.367 4.460 -0.093 RESID 5 (N): H 7.976 7.976 8.451 -0.475 RESID 6 (E): HA 4.175 4.175 4.116 0.059 RESID 6 (E): H 7.987 7.987 8.801 -0.814 RESID 7 (I): HA 3.697 3.697 3.936 -0.239 RESID 7 (I): H 8.101 8.101 7.261 0.840 RESID 8 (L): HA 4.093 4.093 3.988 0.105 RESID 8 (L): H 8.289 8.289 7.681 0.608 RESID 9 (N): HA 4.643 4.643 4.339 0.304 RESID 9 (N): H 7.891 7.891 7.846 0.045 N HA C CA CB H RESID 4 (V): ----- -0.751 ----- ----- ----- -0.024 RESID 5 (N): ----- -0.093 ----- ----- ----- -0.475 RESID 6 (E): ----- 0.059 ----- ----- ----- -0.814 RESID 7 (I): ----- -0.239 ----- ----- ----- 0.840 RESID 8 (L): ----- 0.105 ----- ----- ----- 0.608 RESID 9 (N): ----- 0.304 ----- ----- ----- 0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 7 Average Difference: 0.159 +/- 0.368 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: 0.533 ppm Count: 7 Average Difference: -0.047 +/- 0.573 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.645 -0.502 RESID 3 (L): H 8.275 8.275 8.138 0.137 RESID 4 (V): HA 3.521 3.521 4.261 -0.740 RESID 4 (V): H 7.747 7.747 7.801 -0.054 RESID 5 (N): HA 4.367 4.367 4.507 -0.140 RESID 5 (N): H 7.976 7.976 8.533 -0.557 RESID 6 (E): HA 4.175 4.175 4.118 0.057 RESID 6 (E): H 7.987 7.987 8.740 -0.753 RESID 7 (I): HA 3.697 3.697 3.921 -0.224 RESID 7 (I): H 8.101 8.101 7.203 0.898 RESID 8 (L): HA 4.093 4.093 4.018 0.075 RESID 8 (L): H 8.289 8.289 7.645 0.644 RESID 9 (N): HA 4.643 4.643 4.552 0.091 RESID 9 (N): H 7.891 7.891 7.961 -0.070 N HA C CA CB H RESID 4 (V): ----- -0.740 ----- ----- ----- -0.054 RESID 5 (N): ----- -0.140 ----- ----- ----- -0.557 RESID 6 (E): ----- 0.057 ----- ----- ----- -0.753 RESID 7 (I): ----- -0.224 ----- ----- ----- 0.898 RESID 8 (L): ----- 0.075 ----- ----- ----- 0.644 RESID 9 (N): ----- 0.091 ----- ----- ----- -0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 7 Average Difference: 0.197 +/- 0.320 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: 0.551 ppm Count: 7 Average Difference: -0.035 +/- 0.594 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.665 -0.522 RESID 3 (L): H 8.275 8.275 8.207 0.068 RESID 4 (V): HA 3.521 3.521 4.179 -0.658 RESID 4 (V): H 7.747 7.747 7.924 -0.177 RESID 5 (N): HA 4.367 4.367 4.442 -0.075 RESID 5 (N): H 7.976 7.976 8.532 -0.556 RESID 6 (E): HA 4.175 4.175 4.107 0.068 RESID 6 (E): H 7.987 7.987 8.554 -0.567 RESID 7 (I): HA 3.697 3.697 3.857 -0.160 RESID 7 (I): H 8.101 8.101 7.917 0.184 RESID 8 (L): HA 4.093 4.093 4.022 0.071 RESID 8 (L): H 8.289 8.289 7.679 0.610 RESID 9 (N): HA 4.643 4.643 4.412 0.231 RESID 9 (N): H 7.891 7.891 7.703 0.188 N HA C CA CB H RESID 4 (V): ----- -0.658 ----- ----- ----- -0.177 RESID 5 (N): ----- -0.075 ----- ----- ----- -0.556 RESID 6 (E): ----- 0.068 ----- ----- ----- -0.567 RESID 7 (I): ----- -0.160 ----- ----- ----- 0.184 RESID 8 (L): ----- 0.071 ----- ----- ----- 0.610 RESID 9 (N): ----- 0.231 ----- ----- ----- 0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 7 Average Difference: 0.149 +/- 0.328 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: 0.398 ppm Count: 7 Average Difference: 0.036 +/- 0.428 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.753 -0.610 RESID 3 (L): H 8.275 8.275 8.196 0.079 RESID 4 (V): HA 3.521 3.521 4.278 -0.757 RESID 4 (V): H 7.747 7.747 7.893 -0.146 RESID 5 (N): HA 4.367 4.367 4.458 -0.091 RESID 5 (N): H 7.976 7.976 8.613 -0.637 RESID 6 (E): HA 4.175 4.175 4.100 0.075 RESID 6 (E): H 7.987 7.987 8.681 -0.694 RESID 7 (I): HA 3.697 3.697 3.890 -0.193 RESID 7 (I): H 8.101 8.101 7.963 0.139 RESID 8 (L): HA 4.093 4.093 4.037 0.056 RESID 8 (L): H 8.289 8.289 7.653 0.636 RESID 9 (N): HA 4.643 4.643 4.345 0.298 RESID 9 (N): H 7.891 7.891 7.922 -0.031 N HA C CA CB H RESID 4 (V): ----- -0.757 ----- ----- ----- -0.146 RESID 5 (N): ----- -0.091 ----- ----- ----- -0.637 RESID 6 (E): ----- 0.075 ----- ----- ----- -0.694 RESID 7 (I): ----- -0.193 ----- ----- ----- 0.139 RESID 8 (L): ----- 0.056 ----- ----- ----- 0.636 RESID 9 (N): ----- 0.298 ----- ----- ----- -0.031 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 7 Average Difference: 0.175 +/- 0.382 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: 0.437 ppm Count: 7 Average Difference: 0.094 +/- 0.461 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.764 -0.621 RESID 3 (L): H 8.275 8.275 7.859 0.416 RESID 4 (V): HA 3.521 3.521 4.230 -0.709 RESID 4 (V): H 7.747 7.747 7.918 -0.171 RESID 5 (N): HA 4.367 4.367 4.421 -0.054 RESID 5 (N): H 7.976 7.976 8.685 -0.709 RESID 6 (E): HA 4.175 4.175 4.100 0.075 RESID 6 (E): H 7.987 7.987 8.748 -0.761 RESID 7 (I): HA 3.697 3.697 3.952 -0.255 RESID 7 (I): H 8.101 8.101 8.101 0.000 RESID 8 (L): HA 4.093 4.093 4.040 0.053 RESID 8 (L): H 8.289 8.289 7.722 0.567 RESID 9 (N): HA 4.643 4.643 4.411 0.232 RESID 9 (N): H 7.891 7.891 7.869 0.022 N HA C CA CB H RESID 4 (V): ----- -0.709 ----- ----- ----- -0.171 RESID 5 (N): ----- -0.054 ----- ----- ----- -0.709 RESID 6 (E): ----- 0.075 ----- ----- ----- -0.761 RESID 7 (I): ----- -0.255 ----- ----- ----- 0.000 RESID 8 (L): ----- 0.053 ----- ----- ----- 0.567 RESID 9 (N): ----- 0.232 ----- ----- ----- 0.022 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 7 Average Difference: 0.183 +/- 0.362 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: 0.479 ppm Count: 7 Average Difference: 0.091 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.616 -0.473 RESID 3 (L): H 8.275 8.275 8.202 0.073 RESID 4 (V): HA 3.521 3.521 4.320 -0.799 RESID 4 (V): H 7.747 7.747 7.802 -0.055 RESID 5 (N): HA 4.367 4.367 4.533 -0.166 RESID 5 (N): H 7.976 7.976 8.552 -0.576 RESID 6 (E): HA 4.175 4.175 4.072 0.103 RESID 6 (E): H 7.987 7.987 8.961 -0.974 RESID 7 (I): HA 3.697 3.697 4.016 -0.319 RESID 7 (I): H 8.101 8.101 7.222 0.879 RESID 8 (L): HA 4.093 4.093 3.970 0.123 RESID 8 (L): H 8.289 8.289 7.548 0.741 RESID 9 (N): HA 4.643 4.643 4.426 0.217 RESID 9 (N): H 7.891 7.891 8.037 -0.146 N HA C CA CB H RESID 4 (V): ----- -0.799 ----- ----- ----- -0.055 RESID 5 (N): ----- -0.166 ----- ----- ----- -0.576 RESID 6 (E): ----- 0.103 ----- ----- ----- -0.974 RESID 7 (I): ----- -0.319 ----- ----- ----- 0.879 RESID 8 (L): ----- 0.123 ----- ----- ----- 0.741 RESID 9 (N): ----- 0.217 ----- ----- ----- -0.146 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 7 Average Difference: 0.188 +/- 0.369 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: 0.613 ppm Count: 7 Average Difference: 0.008 +/- 0.662 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.706 -0.563 RESID 3 (L): H 8.275 8.275 8.242 0.033 RESID 4 (V): HA 3.521 3.521 4.306 -0.785 RESID 4 (V): H 7.747 7.747 7.794 -0.047 RESID 5 (N): HA 4.367 4.367 4.534 -0.167 RESID 5 (N): H 7.976 7.976 8.555 -0.579 RESID 6 (E): HA 4.175 4.175 4.103 0.072 RESID 6 (E): H 7.987 7.987 8.889 -0.901 RESID 7 (I): HA 3.697 3.697 3.987 -0.290 RESID 7 (I): H 8.101 8.101 7.191 0.910 RESID 8 (L): HA 4.093 4.093 4.070 0.023 RESID 8 (L): H 8.289 8.289 7.577 0.712 RESID 9 (N): HA 4.643 4.643 4.382 0.261 RESID 9 (N): H 7.891 7.891 7.933 -0.042 N HA C CA CB H RESID 4 (V): ----- -0.785 ----- ----- ----- -0.047 RESID 5 (N): ----- -0.167 ----- ----- ----- -0.579 RESID 6 (E): ----- 0.072 ----- ----- ----- -0.901 RESID 7 (I): ----- -0.290 ----- ----- ----- 0.910 RESID 8 (L): ----- 0.023 ----- ----- ----- 0.712 RESID 9 (N): ----- 0.261 ----- ----- ----- -0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 7 Average Difference: 0.207 +/- 0.370 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: 0.596 ppm Count: 7 Average Difference: -0.012 +/- 0.644 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.745 -0.602 RESID 3 (L): H 8.275 8.275 8.143 0.132 RESID 4 (V): HA 3.521 3.521 4.140 -0.619 RESID 4 (V): H 7.747 7.747 7.944 -0.197 RESID 5 (N): HA 4.367 4.367 4.430 -0.063 RESID 5 (N): H 7.976 7.976 8.611 -0.635 RESID 6 (E): HA 4.175 4.175 4.073 0.102 RESID 6 (E): H 7.987 7.987 8.774 -0.787 RESID 7 (I): HA 3.697 3.697 3.769 -0.072 RESID 7 (I): H 8.101 8.101 7.809 0.292 RESID 8 (L): HA 4.093 4.093 3.908 0.185 RESID 8 (L): H 8.289 8.289 7.698 0.591 RESID 9 (N): HA 4.643 4.643 4.427 0.216 RESID 9 (N): H 7.891 7.891 8.146 -0.255 N HA C CA CB H RESID 4 (V): ----- -0.619 ----- ----- ----- -0.197 RESID 5 (N): ----- -0.063 ----- ----- ----- -0.635 RESID 6 (E): ----- 0.102 ----- ----- ----- -0.787 RESID 7 (I): ----- -0.072 ----- ----- ----- 0.292 RESID 8 (L): ----- 0.185 ----- ----- ----- 0.591 RESID 9 (N): ----- 0.216 ----- ----- ----- -0.255 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 7 Average Difference: 0.122 +/- 0.351 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: 0.475 ppm Count: 7 Average Difference: 0.123 +/- 0.495 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.644 -0.501 RESID 3 (L): H 8.275 8.275 8.119 0.156 RESID 4 (V): HA 3.521 3.521 4.265 -0.744 RESID 4 (V): H 7.747 7.747 7.803 -0.056 RESID 5 (N): HA 4.367 4.367 4.524 -0.157 RESID 5 (N): H 7.976 7.976 8.598 -0.622 RESID 6 (E): HA 4.175 4.175 4.072 0.103 RESID 6 (E): H 7.987 7.987 8.957 -0.970 RESID 7 (I): HA 3.697 3.697 4.012 -0.315 RESID 7 (I): H 8.101 8.101 7.207 0.894 RESID 8 (L): HA 4.093 4.093 3.878 0.215 RESID 8 (L): H 8.289 8.289 7.618 0.671 RESID 9 (N): HA 4.643 4.643 4.446 0.197 RESID 9 (N): H 7.891 7.891 8.228 -0.337 N HA C CA CB H RESID 4 (V): ----- -0.744 ----- ----- ----- -0.056 RESID 5 (N): ----- -0.157 ----- ----- ----- -0.622 RESID 6 (E): ----- 0.103 ----- ----- ----- -0.970 RESID 7 (I): ----- -0.315 ----- ----- ----- 0.894 RESID 8 (L): ----- 0.215 ----- ----- ----- 0.671 RESID 9 (N): ----- 0.197 ----- ----- ----- -0.337 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 7 Average Difference: 0.172 +/- 0.369 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: 0.623 ppm Count: 7 Average Difference: 0.038 +/- 0.672 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.700 -0.557 RESID 3 (L): H 8.275 8.275 8.218 0.057 RESID 4 (V): HA 3.521 3.521 4.306 -0.785 RESID 4 (V): H 7.747 7.747 7.794 -0.047 RESID 5 (N): HA 4.367 4.367 4.506 -0.139 RESID 5 (N): H 7.976 7.976 8.500 -0.524 RESID 6 (E): HA 4.175 4.175 4.033 0.142 RESID 6 (E): H 7.987 7.987 8.862 -0.875 RESID 7 (I): HA 3.697 3.697 3.896 -0.199 RESID 7 (I): H 8.101 8.101 7.235 0.866 RESID 8 (L): HA 4.093 4.093 4.064 0.029 RESID 8 (L): H 8.289 8.289 7.619 0.670 RESID 9 (N): HA 4.643 4.643 4.497 0.146 RESID 9 (N): H 7.891 7.891 8.423 -0.532 N HA C CA CB H RESID 4 (V): ----- -0.785 ----- ----- ----- -0.047 RESID 5 (N): ----- -0.139 ----- ----- ----- -0.524 RESID 6 (E): ----- 0.142 ----- ----- ----- -0.875 RESID 7 (I): ----- -0.199 ----- ----- ----- 0.866 RESID 8 (L): ----- 0.029 ----- ----- ----- 0.670 RESID 9 (N): ----- 0.146 ----- ----- ----- -0.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 7 Average Difference: 0.195 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 7 Average Difference: 0.055 +/- 0.646 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.143 4.143 4.548 -0.405 RESID 3 (L): H 8.275 8.275 8.115 0.160 RESID 4 (V): HA 3.521 3.521 4.248 -0.727 RESID 4 (V): H 7.747 7.747 7.819 -0.072 RESID 5 (N): HA 4.367 4.367 4.542 -0.175 RESID 5 (N): H 7.976 7.976 8.567 -0.591 RESID 6 (E): HA 4.175 4.175 4.102 0.073 RESID 6 (E): H 7.987 7.987 8.895 -0.908 RESID 7 (I): HA 3.697 3.697 3.986 -0.289 RESID 7 (I): H 8.101 8.101 7.172 0.929 RESID 8 (L): HA 4.093 4.093 4.061 0.032 RESID 8 (L): H 8.289 8.289 7.610 0.679 RESID 9 (N): HA 4.643 4.643 4.441 0.202 RESID 9 (N): H 7.891 7.891 7.916 -0.025 N HA C CA CB H RESID 4 (V): ----- -0.727 ----- ----- ----- -0.072 RESID 5 (N): ----- -0.175 ----- ----- ----- -0.591 RESID 6 (E): ----- 0.073 ----- ----- ----- -0.908 RESID 7 (I): ----- -0.289 ----- ----- ----- 0.929 RESID 8 (L): ----- 0.032 ----- ----- ----- 0.679 RESID 9 (N): ----- 0.202 ----- ----- ----- -0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 7 Average Difference: 0.184 +/- 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: 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: 0.601 ppm Count: 7 Average Difference: -0.025 +/- 0.649 ppm