For BMRB entry 25523: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.795 0.017 RESID 2 (N): CA 54.129 54.129 52.836 1.293 RESID 2 (N): CB 39.951 39.951 39.314 0.637 RESID 3 (H): N 120.049 120.049 119.732 0.317 RESID 3 (H): HA 4.487 4.487 4.477 0.010 RESID 3 (H): CA 58.720 58.720 56.479 2.241 RESID 3 (H): CB 30.895 30.895 30.548 0.347 RESID 3 (H): H 8.419 8.419 7.960 0.459 RESID 4 (W): N 121.004 121.004 119.093 1.911 RESID 4 (W): HA 4.525 4.525 4.520 0.005 RESID 4 (W): CA 59.937 59.937 58.879 1.058 RESID 4 (W): CB 30.273 30.273 28.732 1.541 RESID 4 (W): H 7.918 7.918 8.591 -0.673 RESID 5 (A): N 123.774 123.774 122.246 1.528 RESID 5 (A): HA 4.198 4.198 3.492 0.706 RESID 5 (A): CA 55.160 55.160 53.555 1.605 RESID 5 (A): CB 19.363 19.363 17.454 1.909 RESID 5 (A): H 8.151 8.151 7.342 0.809 RESID 6 (V): N 117.022 117.022 116.336 0.686 RESID 6 (V): HA 3.865 3.865 3.683 0.182 RESID 6 (V): CA 65.755 65.755 64.887 0.868 RESID 6 (V): CB 33.183 33.183 31.089 2.094 RESID 6 (V): H 7.683 7.683 7.517 0.166 RESID 7 (G): N 107.885 107.885 107.632 0.253 RESID 7 (G): CA 47.040 47.040 46.519 0.521 RESID 7 (G): H 8.163 8.163 7.790 0.373 RESID 8 (H): N 116.927 116.927 120.074 -3.147 RESID 8 (H): HA 4.537 4.537 4.408 0.129 RESID 8 (H): CA 58.323 58.323 58.042 0.281 RESID 8 (H): CB 29.984 29.984 30.368 -0.384 RESID 8 (H): H 7.918 7.918 7.834 0.084 RESID 9 (L): N 121.038 121.038 119.164 1.874 RESID 9 (L): HA 4.314 4.314 4.045 0.269 RESID 9 (L): CA 57.346 57.346 56.888 0.458 RESID 9 (L): CB 43.478 43.478 42.292 1.185 RESID 9 (L): H 8.040 8.040 7.858 0.182 N HA C CA CB H RESID 3 (H): 0.317 0.010 ----- 2.241 0.347 0.459 RESID 4 (W): 1.911 0.005 ----- 1.058 1.541 -0.673 RESID 5 (A): 1.528 0.706 ----- 1.605 1.909 0.809 RESID 6 (V): 0.686 0.182 ----- 0.868 2.094 0.166 RESID 7 (G): 0.253 ----- ----- 0.521 ----- 0.373 RESID 8 (H): -3.147 0.129 ----- 0.281 -0.384 0.084 RESID 9 (L): 1.874 0.269 ----- 0.458 1.185 0.182 DATA CS_STAT_INFO N RMS: 1.692 ppm Count: 7 Average Difference: -0.489 +/- 1.749 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 9 Average Difference: -0.144 +/- 0.233 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: 1.210 ppm Count: 8 Average Difference: -1.041 +/- 0.659 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 7 Average Difference: -1.047 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 7 Average Difference: -0.200 +/- 0.455 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.365 0.447 RESID 2 (N): CA 54.129 54.129 53.942 0.187 RESID 2 (N): CB 39.951 39.951 38.296 1.655 RESID 3 (H): N 120.049 120.049 116.014 4.035 RESID 3 (H): HA 4.487 4.487 4.421 0.066 RESID 3 (H): CA 58.720 58.720 56.419 2.301 RESID 3 (H): CB 30.895 30.895 30.371 0.524 RESID 3 (H): H 8.419 8.419 8.179 0.240 RESID 4 (W): N 121.004 121.004 118.732 2.272 RESID 4 (W): HA 4.525 4.525 4.540 -0.015 RESID 4 (W): CA 59.937 59.937 58.669 1.268 RESID 4 (W): CB 30.273 30.273 28.869 1.404 RESID 4 (W): H 7.918 7.918 8.499 -0.581 RESID 5 (A): N 123.774 123.774 122.335 1.439 RESID 5 (A): HA 4.198 4.198 3.502 0.696 RESID 5 (A): CA 55.160 55.160 53.800 1.360 RESID 5 (A): CB 19.363 19.363 17.385 1.978 RESID 5 (A): H 8.151 8.151 7.476 0.675 RESID 6 (V): N 117.022 117.022 116.339 0.683 RESID 6 (V): HA 3.865 3.865 3.670 0.195 RESID 6 (V): CA 65.755 65.755 64.984 0.771 RESID 6 (V): CB 33.183 33.183 31.076 2.107 RESID 6 (V): H 7.683 7.683 7.534 0.149 RESID 7 (G): N 107.885 107.885 107.585 0.300 RESID 7 (G): CA 47.040 47.040 46.553 0.487 RESID 7 (G): H 8.163 8.163 7.789 0.374 RESID 8 (H): N 116.927 116.927 119.983 -3.056 RESID 8 (H): HA 4.537 4.537 4.424 0.113 RESID 8 (H): CA 58.323 58.323 58.096 0.227 RESID 8 (H): CB 29.984 29.984 30.460 -0.477 RESID 8 (H): H 7.918 7.918 7.834 0.084 RESID 9 (L): N 121.038 121.038 119.156 1.882 RESID 9 (L): HA 4.314 4.314 4.114 0.200 RESID 9 (L): CA 57.346 57.346 56.752 0.594 RESID 9 (L): CB 43.478 43.478 42.353 1.125 RESID 9 (L): H 8.040 8.040 7.856 0.184 N HA C CA CB H RESID 3 (H): 4.035 0.066 ----- 2.301 0.524 0.240 RESID 4 (W): 2.272 -0.015 ----- 1.268 1.404 -0.581 RESID 5 (A): 1.439 0.696 ----- 1.360 1.978 0.675 RESID 6 (V): 0.683 0.195 ----- 0.771 2.107 0.149 RESID 7 (G): 0.300 ----- ----- 0.487 ----- 0.374 RESID 8 (H): -3.056 0.113 ----- 0.227 -0.477 0.084 RESID 9 (L): 1.882 0.200 ----- 0.594 1.125 0.184 DATA CS_STAT_INFO N RMS: 2.298 ppm Count: 7 Average Difference: -1.079 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 9 Average Difference: -0.186 +/- 0.242 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: 1.119 ppm Count: 8 Average Difference: -0.899 +/- 0.712 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 7 Average Difference: -1.188 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 7 Average Difference: -0.161 +/- 0.382 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.964 -0.152 RESID 2 (N): CA 54.129 54.129 52.751 1.378 RESID 2 (N): CB 39.951 39.951 38.673 1.278 RESID 3 (H): N 120.049 120.049 120.008 0.041 RESID 3 (H): HA 4.487 4.487 4.482 0.005 RESID 3 (H): CA 58.720 58.720 56.248 2.471 RESID 3 (H): CB 30.895 30.895 30.619 0.277 RESID 3 (H): H 8.419 8.419 8.195 0.224 RESID 4 (W): N 121.004 121.004 118.709 2.295 RESID 4 (W): HA 4.525 4.525 4.547 -0.022 RESID 4 (W): CA 59.937 59.937 58.572 1.365 RESID 4 (W): CB 30.273 30.273 28.895 1.378 RESID 4 (W): H 7.918 7.918 8.484 -0.566 RESID 5 (A): N 123.774 123.774 122.346 1.428 RESID 5 (A): HA 4.198 4.198 3.504 0.694 RESID 5 (A): CA 55.160 55.160 53.786 1.374 RESID 5 (A): CB 19.363 19.363 17.397 1.966 RESID 5 (A): H 8.151 8.151 7.477 0.674 RESID 6 (V): N 117.022 117.022 116.289 0.733 RESID 6 (V): HA 3.865 3.865 3.669 0.196 RESID 6 (V): CA 65.755 65.755 64.959 0.796 RESID 6 (V): CB 33.183 33.183 31.070 2.113 RESID 6 (V): H 7.683 7.683 7.537 0.146 RESID 7 (G): N 107.885 107.885 107.629 0.256 RESID 7 (G): CA 47.040 47.040 46.529 0.511 RESID 7 (G): H 8.163 8.163 7.779 0.384 RESID 8 (H): N 116.927 116.927 120.060 -3.133 RESID 8 (H): HA 4.537 4.537 4.414 0.123 RESID 8 (H): CA 58.323 58.323 58.065 0.258 RESID 8 (H): CB 29.984 29.984 30.366 -0.382 RESID 8 (H): H 7.918 7.918 7.835 0.083 RESID 9 (L): N 121.038 121.038 119.306 1.732 RESID 9 (L): HA 4.314 4.314 4.073 0.241 RESID 9 (L): CA 57.346 57.346 56.908 0.438 RESID 9 (L): CB 43.478 43.478 42.332 1.146 RESID 9 (L): H 8.040 8.040 7.869 0.171 N HA C CA CB H RESID 3 (H): 0.041 0.005 ----- 2.471 0.277 0.224 RESID 4 (W): 2.295 -0.022 ----- 1.365 1.378 -0.566 RESID 5 (A): 1.428 0.694 ----- 1.374 1.966 0.674 RESID 6 (V): 0.733 0.196 ----- 0.796 2.113 0.146 RESID 7 (G): 0.256 ----- ----- 0.511 ----- 0.384 RESID 8 (H): -3.133 0.123 ----- 0.258 -0.382 0.083 RESID 9 (L): 1.732 0.241 ----- 0.438 1.146 0.171 DATA CS_STAT_INFO N RMS: 1.721 ppm Count: 7 Average Difference: -0.479 +/- 1.785 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 9 Average Difference: -0.120 +/- 0.247 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: 1.270 ppm Count: 8 Average Difference: -1.074 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 7 Average Difference: -1.111 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 7 Average Difference: -0.159 +/- 0.377 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.747 0.065 RESID 2 (N): CA 54.129 54.129 52.435 1.694 RESID 2 (N): CB 39.951 39.951 38.879 1.072 RESID 3 (H): N 120.049 120.049 119.132 0.917 RESID 3 (H): HA 4.487 4.487 4.492 -0.005 RESID 3 (H): CA 58.720 58.720 55.587 3.134 RESID 3 (H): CB 30.895 30.895 30.537 0.358 RESID 3 (H): H 8.419 8.419 7.793 0.626 RESID 4 (W): N 121.004 121.004 119.011 1.993 RESID 4 (W): HA 4.525 4.525 4.525 -0.000 RESID 4 (W): CA 59.937 59.937 58.793 1.144 RESID 4 (W): CB 30.273 30.273 28.754 1.519 RESID 4 (W): H 7.918 7.918 8.555 -0.637 RESID 5 (A): N 123.774 123.774 122.270 1.504 RESID 5 (A): HA 4.198 4.198 3.488 0.710 RESID 5 (A): CA 55.160 55.160 53.614 1.546 RESID 5 (A): CB 19.363 19.363 17.423 1.940 RESID 5 (A): H 8.151 8.151 7.357 0.794 RESID 6 (V): N 117.022 117.022 116.382 0.640 RESID 6 (V): HA 3.865 3.865 3.683 0.182 RESID 6 (V): CA 65.755 65.755 64.913 0.842 RESID 6 (V): CB 33.183 33.183 31.078 2.105 RESID 6 (V): H 7.683 7.683 7.528 0.155 RESID 7 (G): N 107.885 107.885 107.616 0.269 RESID 7 (G): CA 47.040 47.040 46.516 0.524 RESID 7 (G): H 8.163 8.163 7.784 0.379 RESID 8 (H): N 116.927 116.927 120.052 -3.125 RESID 8 (H): HA 4.537 4.537 4.411 0.126 RESID 8 (H): CA 58.323 58.323 57.999 0.324 RESID 8 (H): CB 29.984 29.984 30.358 -0.374 RESID 8 (H): H 7.918 7.918 7.829 0.089 RESID 9 (L): N 121.038 121.038 119.428 1.610 RESID 9 (L): HA 4.314 4.314 4.050 0.264 RESID 9 (L): CA 57.346 57.346 56.981 0.365 RESID 9 (L): CB 43.478 43.478 42.317 1.161 RESID 9 (L): H 8.040 8.040 7.921 0.119 N HA C CA CB H RESID 3 (H): 0.917 -0.005 ----- 3.134 0.358 0.626 RESID 4 (W): 1.993 -0.000 ----- 1.144 1.519 -0.637 RESID 5 (A): 1.504 0.710 ----- 1.546 1.940 0.794 RESID 6 (V): 0.640 0.182 ----- 0.842 2.105 0.155 RESID 7 (G): 0.269 ----- ----- 0.524 ----- 0.379 RESID 8 (H): -3.125 0.126 ----- 0.324 -0.374 0.089 RESID 9 (L): 1.610 0.264 ----- 0.365 1.161 0.119 DATA CS_STAT_INFO N RMS: 1.687 ppm Count: 7 Average Difference: -0.544 +/- 1.724 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 9 Average Difference: -0.146 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 8 Average Difference: -1.196 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 7 Average Difference: -1.112 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 7 Average Difference: -0.218 +/- 0.463 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.802 0.010 RESID 2 (N): CA 54.129 54.129 52.731 1.398 RESID 2 (N): CB 39.951 39.951 38.561 1.390 RESID 3 (H): N 120.049 120.049 121.103 -1.054 RESID 3 (H): HA 4.487 4.487 4.479 0.008 RESID 3 (H): CA 58.720 58.720 56.974 1.746 RESID 3 (H): CB 30.895 30.895 30.653 0.242 RESID 3 (H): H 8.419 8.419 7.914 0.505 RESID 4 (W): N 121.004 121.004 119.053 1.951 RESID 4 (W): HA 4.525 4.525 4.504 0.021 RESID 4 (W): CA 59.937 59.937 59.025 0.912 RESID 4 (W): CB 30.273 30.273 28.701 1.572 RESID 4 (W): H 7.918 7.918 8.589 -0.671 RESID 5 (A): N 123.774 123.774 122.210 1.564 RESID 5 (A): HA 4.198 4.198 3.490 0.708 RESID 5 (A): CA 55.160 55.160 53.546 1.614 RESID 5 (A): CB 19.363 19.363 17.450 1.913 RESID 5 (A): H 8.151 8.151 7.337 0.814 RESID 6 (V): N 117.022 117.022 116.259 0.763 RESID 6 (V): HA 3.865 3.865 3.681 0.184 RESID 6 (V): CA 65.755 65.755 64.882 0.873 RESID 6 (V): CB 33.183 33.183 31.094 2.089 RESID 6 (V): H 7.683 7.683 7.510 0.173 RESID 7 (G): N 107.885 107.885 107.615 0.270 RESID 7 (G): CA 47.040 47.040 46.505 0.535 RESID 7 (G): H 8.163 8.163 7.789 0.374 RESID 8 (H): N 116.927 116.927 120.622 -3.695 RESID 8 (H): HA 4.537 4.537 4.404 0.133 RESID 8 (H): CA 58.323 58.323 57.946 0.377 RESID 8 (H): CB 29.984 29.984 30.395 -0.411 RESID 8 (H): H 7.918 7.918 7.819 0.099 RESID 9 (L): N 121.038 121.038 118.628 2.410 RESID 9 (L): HA 4.314 4.314 4.032 0.282 RESID 9 (L): CA 57.346 57.346 56.870 0.476 RESID 9 (L): CB 43.478 43.478 42.233 1.245 RESID 9 (L): H 8.040 8.040 7.884 0.156 N HA C CA CB H RESID 3 (H): -1.054 0.008 ----- 1.746 0.242 0.505 RESID 4 (W): 1.951 0.021 ----- 0.912 1.572 -0.671 RESID 5 (A): 1.564 0.708 ----- 1.614 1.913 0.814 RESID 6 (V): 0.763 0.184 ----- 0.873 2.089 0.173 RESID 7 (G): 0.270 ----- ----- 0.535 ----- 0.374 RESID 8 (H): -3.695 0.133 ----- 0.377 -0.411 0.099 RESID 9 (L): 2.410 0.282 ----- 0.476 1.245 0.156 DATA CS_STAT_INFO N RMS: 1.981 ppm Count: 7 Average Difference: -0.316 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 9 Average Difference: -0.145 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 8 Average Difference: -0.991 +/- 0.534 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 7 Average Difference: -1.149 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 7 Average Difference: -0.207 +/- 0.461 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.831 -0.019 RESID 2 (N): CA 54.129 54.129 52.920 1.209 RESID 2 (N): CB 39.951 39.951 39.372 0.579 RESID 3 (H): N 120.049 120.049 119.827 0.222 RESID 3 (H): HA 4.487 4.487 4.488 -0.001 RESID 3 (H): CA 58.720 58.720 56.506 2.214 RESID 3 (H): CB 30.895 30.895 30.706 0.189 RESID 3 (H): H 8.419 8.419 8.494 -0.075 RESID 4 (W): N 121.004 121.004 119.034 1.970 RESID 4 (W): HA 4.525 4.525 4.518 0.007 RESID 4 (W): CA 59.937 59.937 58.886 1.051 RESID 4 (W): CB 30.273 30.273 28.740 1.533 RESID 4 (W): H 7.918 7.918 8.601 -0.683 RESID 5 (A): N 123.774 123.774 122.190 1.584 RESID 5 (A): HA 4.198 4.198 3.491 0.707 RESID 5 (A): CA 55.160 55.160 53.559 1.601 RESID 5 (A): CB 19.363 19.363 17.460 1.903 RESID 5 (A): H 8.151 8.151 7.341 0.810 RESID 6 (V): N 117.022 117.022 116.328 0.694 RESID 6 (V): HA 3.865 3.865 3.681 0.184 RESID 6 (V): CA 65.755 65.755 64.905 0.850 RESID 6 (V): CB 33.183 33.183 31.091 2.092 RESID 6 (V): H 7.683 7.683 7.518 0.165 RESID 7 (G): N 107.885 107.885 107.617 0.268 RESID 7 (G): CA 47.040 47.040 46.502 0.538 RESID 7 (G): H 8.163 8.163 7.782 0.381 RESID 8 (H): N 116.927 116.927 120.075 -3.148 RESID 8 (H): HA 4.537 4.537 4.399 0.138 RESID 8 (H): CA 58.323 58.323 57.995 0.328 RESID 8 (H): CB 29.984 29.984 30.338 -0.354 RESID 8 (H): H 7.918 7.918 7.830 0.088 RESID 9 (L): N 121.038 121.038 119.460 1.578 RESID 9 (L): HA 4.314 4.314 4.051 0.263 RESID 9 (L): CA 57.346 57.346 56.907 0.439 RESID 9 (L): CB 43.478 43.478 42.250 1.228 RESID 9 (L): H 8.040 8.040 7.881 0.159 N HA C CA CB H RESID 3 (H): 0.222 -0.001 ----- 2.214 0.189 -0.075 RESID 4 (W): 1.970 0.007 ----- 1.051 1.533 -0.683 RESID 5 (A): 1.584 0.707 ----- 1.601 1.903 0.810 RESID 6 (V): 0.694 0.184 ----- 0.850 2.092 0.165 RESID 7 (G): 0.268 ----- ----- 0.538 ----- 0.381 RESID 8 (H): -3.148 0.138 ----- 0.328 -0.354 0.088 RESID 9 (L): 1.578 0.263 ----- 0.439 1.228 0.159 DATA CS_STAT_INFO N RMS: 1.664 ppm Count: 7 Average Difference: -0.453 +/- 1.730 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 9 Average Difference: -0.139 +/- 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: 1.191 ppm Count: 8 Average Difference: -1.029 +/- 0.641 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 7 Average Difference: -1.024 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 7 Average Difference: -0.121 +/- 0.453 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 5.375 -0.563 RESID 2 (N): CA 54.129 54.129 52.512 1.617 RESID 2 (N): CB 39.951 39.951 40.864 -0.913 RESID 3 (H): N 120.049 120.049 118.871 1.178 RESID 3 (H): HA 4.487 4.487 4.812 -0.325 RESID 3 (H): CA 58.720 58.720 55.456 3.264 RESID 3 (H): CB 30.895 30.895 32.182 -1.287 RESID 3 (H): H 8.419 8.419 8.601 -0.182 RESID 4 (W): N 121.004 121.004 119.425 1.579 RESID 4 (W): HA 4.525 4.525 4.735 -0.210 RESID 4 (W): CA 59.937 59.937 58.240 1.697 RESID 4 (W): CB 30.273 30.273 29.406 0.867 RESID 4 (W): H 7.918 7.918 8.649 -0.731 RESID 5 (A): N 123.774 123.774 122.497 1.277 RESID 5 (A): HA 4.198 4.198 3.502 0.696 RESID 5 (A): CA 55.160 55.160 53.740 1.420 RESID 5 (A): CB 19.363 19.363 17.407 1.956 RESID 5 (A): H 8.151 8.151 7.460 0.691 RESID 6 (V): N 117.022 117.022 115.980 1.042 RESID 6 (V): HA 3.865 3.865 3.668 0.197 RESID 6 (V): CA 65.755 65.755 64.877 0.878 RESID 6 (V): CB 33.183 33.183 31.090 2.093 RESID 6 (V): H 7.683 7.683 7.508 0.175 RESID 7 (G): N 107.885 107.885 107.743 0.142 RESID 7 (G): CA 47.040 47.040 46.432 0.608 RESID 7 (G): H 8.163 8.163 7.841 0.322 RESID 8 (H): N 116.927 116.927 121.029 -4.102 RESID 8 (H): HA 4.537 4.537 4.298 0.239 RESID 8 (H): CA 58.323 58.323 58.180 0.143 RESID 8 (H): CB 29.984 29.984 30.151 -0.167 RESID 8 (H): H 7.918 7.918 7.936 -0.018 RESID 9 (L): N 121.038 121.038 118.064 2.974 RESID 9 (L): HA 4.314 4.314 4.038 0.276 RESID 9 (L): CA 57.346 57.346 56.793 0.553 RESID 9 (L): CB 43.478 43.478 42.349 1.129 RESID 9 (L): H 8.040 8.040 7.925 0.115 N HA C CA CB H RESID 3 (H): 1.178 -0.325 ----- 3.264 -1.287 -0.182 RESID 4 (W): 1.579 -0.210 ----- 1.697 0.867 -0.731 RESID 5 (A): 1.277 0.696 ----- 1.420 1.956 0.691 RESID 6 (V): 1.042 0.197 ----- 0.878 2.093 0.175 RESID 7 (G): 0.142 ----- ----- 0.608 ----- 0.322 RESID 8 (H): -4.102 0.239 ----- 0.143 -0.167 -0.018 RESID 9 (L): 2.974 0.276 ----- 0.553 1.129 0.115 DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 7 Average Difference: -0.584 +/- 2.232 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 9 Average Difference: -0.029 +/- 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: 1.566 ppm Count: 8 Average Difference: -1.272 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 7 Average Difference: -0.525 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 7 Average Difference: -0.053 +/- 0.442 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.960 -0.148 RESID 2 (N): CA 54.129 54.129 53.241 0.888 RESID 2 (N): CB 39.951 39.951 40.236 -0.285 RESID 3 (H): N 120.049 120.049 116.269 3.780 RESID 3 (H): HA 4.487 4.487 4.673 -0.186 RESID 3 (H): CA 58.720 58.720 55.188 3.532 RESID 3 (H): CB 30.895 30.895 31.482 -0.587 RESID 3 (H): H 8.419 8.419 7.882 0.537 RESID 4 (W): N 121.004 121.004 119.722 1.282 RESID 4 (W): HA 4.525 4.525 4.738 -0.213 RESID 4 (W): CA 59.937 59.937 58.229 1.708 RESID 4 (W): CB 30.273 30.273 29.343 0.930 RESID 4 (W): H 7.918 7.918 8.698 -0.780 RESID 5 (A): N 123.774 123.774 122.506 1.268 RESID 5 (A): HA 4.198 4.198 3.498 0.700 RESID 5 (A): CA 55.160 55.160 53.709 1.451 RESID 5 (A): CB 19.363 19.363 17.453 1.910 RESID 5 (A): H 8.151 8.151 7.451 0.700 RESID 6 (V): N 117.022 117.022 116.034 0.988 RESID 6 (V): HA 3.865 3.865 3.700 0.165 RESID 6 (V): CA 65.755 65.755 65.007 0.748 RESID 6 (V): CB 33.183 33.183 31.177 2.006 RESID 6 (V): H 7.683 7.683 7.565 0.118 RESID 7 (G): N 107.885 107.885 107.746 0.139 RESID 7 (G): CA 47.040 47.040 46.498 0.542 RESID 7 (G): H 8.163 8.163 7.823 0.340 RESID 8 (H): N 116.927 116.927 120.089 -3.162 RESID 8 (H): HA 4.537 4.537 4.357 0.180 RESID 8 (H): CA 58.323 58.323 58.119 0.204 RESID 8 (H): CB 29.984 29.984 30.314 -0.330 RESID 8 (H): H 7.918 7.918 7.924 -0.006 RESID 9 (L): N 121.038 121.038 118.836 2.202 RESID 9 (L): HA 4.314 4.314 4.113 0.201 RESID 9 (L): CA 57.346 57.346 56.572 0.774 RESID 9 (L): CB 43.478 43.478 42.391 1.087 RESID 9 (L): H 8.040 8.040 7.808 0.232 N HA C CA CB H RESID 3 (H): 3.780 -0.186 ----- 3.532 -0.587 0.537 RESID 4 (W): 1.282 -0.213 ----- 1.708 0.930 -0.780 RESID 5 (A): 1.268 0.700 ----- 1.451 1.910 0.700 RESID 6 (V): 0.988 0.165 ----- 0.748 2.006 0.118 RESID 7 (G): 0.139 ----- ----- 0.542 ----- 0.340 RESID 8 (H): -3.162 0.180 ----- 0.204 -0.330 -0.006 RESID 9 (L): 2.202 0.201 ----- 0.774 1.087 0.232 DATA CS_STAT_INFO N RMS: 2.184 ppm Count: 7 Average Difference: -0.928 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 9 Average Difference: -0.073 +/- 0.284 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: 1.572 ppm Count: 8 Average Difference: -1.231 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 7 Average Difference: -0.676 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 7 Average Difference: -0.163 +/- 0.481 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.885 -0.073 RESID 2 (N): CA 54.129 54.129 52.784 1.345 RESID 2 (N): CB 39.951 39.951 39.728 0.223 RESID 3 (H): N 120.049 120.049 121.875 -1.826 RESID 3 (H): HA 4.487 4.487 4.452 0.035 RESID 3 (H): CA 58.720 58.720 56.643 2.077 RESID 3 (H): CB 30.895 30.895 30.574 0.321 RESID 3 (H): H 8.419 8.419 8.649 -0.230 RESID 4 (W): N 121.004 121.004 118.747 2.257 RESID 4 (W): HA 4.525 4.525 4.492 0.033 RESID 4 (W): CA 59.937 59.937 58.980 0.957 RESID 4 (W): CB 30.273 30.273 28.773 1.500 RESID 4 (W): H 7.918 7.918 8.595 -0.677 RESID 5 (A): N 123.774 123.774 121.947 1.827 RESID 5 (A): HA 4.198 4.198 3.486 0.712 RESID 5 (A): CA 55.160 55.160 53.495 1.665 RESID 5 (A): CB 19.363 19.363 17.603 1.760 RESID 5 (A): H 8.151 8.151 7.320 0.831 RESID 6 (V): N 117.022 117.022 116.170 0.852 RESID 6 (V): HA 3.865 3.865 3.710 0.155 RESID 6 (V): CA 65.755 65.755 64.861 0.894 RESID 6 (V): CB 33.183 33.183 31.145 2.038 RESID 6 (V): H 7.683 7.683 7.521 0.162 RESID 7 (G): N 107.885 107.885 107.608 0.277 RESID 7 (G): CA 47.040 47.040 46.532 0.508 RESID 7 (G): H 8.163 8.163 7.805 0.358 RESID 8 (H): N 116.927 116.927 119.988 -3.061 RESID 8 (H): HA 4.537 4.537 4.410 0.127 RESID 8 (H): CA 58.323 58.323 57.970 0.353 RESID 8 (H): CB 29.984 29.984 30.423 -0.439 RESID 8 (H): H 7.918 7.918 7.854 0.064 RESID 9 (L): N 121.038 121.038 119.187 1.851 RESID 9 (L): HA 4.314 4.314 4.104 0.210 RESID 9 (L): CA 57.346 57.346 56.600 0.746 RESID 9 (L): CB 43.478 43.478 42.328 1.149 RESID 9 (L): H 8.040 8.040 7.880 0.160 N HA C CA CB H RESID 3 (H): -1.826 0.035 ----- 2.077 0.321 -0.230 RESID 4 (W): 2.257 0.033 ----- 0.957 1.500 -0.677 RESID 5 (A): 1.827 0.712 ----- 1.665 1.760 0.831 RESID 6 (V): 0.852 0.155 ----- 0.894 2.038 0.162 RESID 7 (G): 0.277 ----- ----- 0.508 ----- 0.358 RESID 8 (H): -3.061 0.127 ----- 0.353 -0.439 0.064 RESID 9 (L): 1.851 0.210 ----- 0.746 1.149 0.160 DATA CS_STAT_INFO N RMS: 1.904 ppm Count: 7 Average Difference: -0.311 +/- 2.028 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 9 Average Difference: -0.127 +/- 0.239 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: 1.201 ppm Count: 8 Average Difference: -1.068 +/- 0.588 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 7 Average Difference: -0.936 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 7 Average Difference: -0.095 +/- 0.469 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.718 0.094 RESID 2 (N): CA 54.129 54.129 52.395 1.734 RESID 2 (N): CB 39.951 39.951 37.329 2.622 RESID 3 (H): N 120.049 120.049 120.516 -0.467 RESID 3 (H): HA 4.487 4.487 4.420 0.067 RESID 3 (H): CA 58.720 58.720 56.489 2.231 RESID 3 (H): CB 30.895 30.895 30.637 0.258 RESID 3 (H): H 8.419 8.419 7.669 0.750 RESID 4 (W): N 121.004 121.004 118.845 2.159 RESID 4 (W): HA 4.525 4.525 4.496 0.029 RESID 4 (W): CA 59.937 59.937 58.970 0.967 RESID 4 (W): CB 30.273 30.273 28.677 1.596 RESID 4 (W): H 7.918 7.918 8.590 -0.672 RESID 5 (A): N 123.774 123.774 122.202 1.572 RESID 5 (A): HA 4.198 4.198 3.479 0.719 RESID 5 (A): CA 55.160 55.160 53.567 1.593 RESID 5 (A): CB 19.363 19.363 17.429 1.934 RESID 5 (A): H 8.151 8.151 7.331 0.820 RESID 6 (V): N 117.022 117.022 116.181 0.841 RESID 6 (V): HA 3.865 3.865 3.696 0.169 RESID 6 (V): CA 65.755 65.755 65.030 0.725 RESID 6 (V): CB 33.183 33.183 31.224 1.959 RESID 6 (V): H 7.683 7.683 7.593 0.090 RESID 7 (G): N 107.885 107.885 107.659 0.226 RESID 7 (G): CA 47.040 47.040 46.481 0.559 RESID 7 (G): H 8.163 8.163 7.778 0.385 RESID 8 (H): N 116.927 116.927 120.149 -3.222 RESID 8 (H): HA 4.537 4.537 4.358 0.179 RESID 8 (H): CA 58.323 58.323 58.010 0.313 RESID 8 (H): CB 29.984 29.984 30.285 -0.301 RESID 8 (H): H 7.918 7.918 7.855 0.063 RESID 9 (L): N 121.038 121.038 118.999 2.039 RESID 9 (L): HA 4.314 4.314 4.074 0.240 RESID 9 (L): CA 57.346 57.346 56.797 0.549 RESID 9 (L): CB 43.478 43.478 42.348 1.130 RESID 9 (L): H 8.040 8.040 7.816 0.224 N HA C CA CB H RESID 3 (H): -0.467 0.067 ----- 2.231 0.258 0.750 RESID 4 (W): 2.159 0.029 ----- 0.967 1.596 -0.672 RESID 5 (A): 1.572 0.719 ----- 1.593 1.934 0.820 RESID 6 (V): 0.841 0.169 ----- 0.725 1.959 0.090 RESID 7 (G): 0.226 ----- ----- 0.559 ----- 0.385 RESID 8 (H): -3.222 0.179 ----- 0.313 -0.301 0.063 RESID 9 (L): 2.039 0.240 ----- 0.549 1.130 0.224 DATA CS_STAT_INFO N RMS: 1.799 ppm Count: 7 Average Difference: -0.450 +/- 1.881 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 9 Average Difference: -0.159 +/- 0.231 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: 1.260 ppm Count: 8 Average Difference: -1.084 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 7 Average Difference: -1.314 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 7 Average Difference: -0.237 +/- 0.501 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.881 -0.069 RESID 2 (N): CA 54.129 54.129 52.754 1.375 RESID 2 (N): CB 39.951 39.951 39.638 0.313 RESID 3 (H): N 120.049 120.049 120.206 -0.157 RESID 3 (H): HA 4.487 4.487 4.523 -0.036 RESID 3 (H): CA 58.720 58.720 56.496 2.224 RESID 3 (H): CB 30.895 30.895 30.642 0.253 RESID 3 (H): H 8.419 8.419 8.029 0.390 RESID 4 (W): N 121.004 121.004 119.456 1.548 RESID 4 (W): HA 4.525 4.525 4.572 -0.047 RESID 4 (W): CA 59.937 59.937 58.834 1.103 RESID 4 (W): CB 30.273 30.273 28.932 1.341 RESID 4 (W): H 7.918 7.918 8.513 -0.595 RESID 5 (A): N 123.774 123.774 122.487 1.287 RESID 5 (A): HA 4.198 4.198 3.482 0.716 RESID 5 (A): CA 55.160 55.160 53.913 1.247 RESID 5 (A): CB 19.363 19.363 17.913 1.450 RESID 5 (A): H 8.151 8.151 6.930 1.221 RESID 6 (V): N 117.022 117.022 116.687 0.335 RESID 6 (V): HA 3.865 3.865 3.679 0.186 RESID 6 (V): CA 65.755 65.755 65.005 0.750 RESID 6 (V): CB 33.183 33.183 31.084 2.099 RESID 6 (V): H 7.683 7.683 7.524 0.159 RESID 7 (G): N 107.885 107.885 107.423 0.462 RESID 7 (G): CA 47.040 47.040 46.546 0.494 RESID 7 (G): H 8.163 8.163 7.867 0.296 RESID 8 (H): N 116.927 116.927 119.698 -2.771 RESID 8 (H): HA 4.537 4.537 4.495 0.042 RESID 8 (H): CA 58.323 58.323 57.583 0.740 RESID 8 (H): CB 29.984 29.984 30.544 -0.560 RESID 8 (H): H 7.918 7.918 7.841 0.077 RESID 9 (L): N 121.038 121.038 119.843 1.195 RESID 9 (L): HA 4.314 4.314 4.093 0.221 RESID 9 (L): CA 57.346 57.346 56.626 0.720 RESID 9 (L): CB 43.478 43.478 42.312 1.166 RESID 9 (L): H 8.040 8.040 7.923 0.117 N HA C CA CB H RESID 3 (H): -0.157 -0.036 ----- 2.224 0.253 0.390 RESID 4 (W): 1.548 -0.047 ----- 1.103 1.341 -0.595 RESID 5 (A): 1.287 0.716 ----- 1.247 1.450 1.221 RESID 6 (V): 0.335 0.186 ----- 0.750 2.099 0.159 RESID 7 (G): 0.462 ----- ----- 0.494 ----- 0.296 RESID 8 (H): -2.771 0.042 ----- 0.740 -0.560 0.077 RESID 9 (L): 1.195 0.221 ----- 0.720 1.166 0.117 DATA CS_STAT_INFO N RMS: 1.389 ppm Count: 7 Average Difference: -0.271 +/- 1.472 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 9 Average Difference: -0.103 +/- 0.254 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: 1.198 ppm Count: 8 Average Difference: -1.082 +/- 0.551 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 7 Average Difference: -0.866 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 7 Average Difference: -0.238 +/- 0.538 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.959 -0.147 RESID 2 (N): CA 54.129 54.129 53.643 0.486 RESID 2 (N): CB 39.951 39.951 39.514 0.437 RESID 3 (H): N 120.049 120.049 116.410 3.639 RESID 3 (H): HA 4.487 4.487 4.669 -0.182 RESID 3 (H): CA 58.720 58.720 55.240 3.480 RESID 3 (H): CB 30.895 30.895 32.034 -1.139 RESID 3 (H): H 8.419 8.419 8.402 0.017 RESID 4 (W): N 121.004 121.004 119.174 1.830 RESID 4 (W): HA 4.525 4.525 4.684 -0.159 RESID 4 (W): CA 59.937 59.937 58.741 1.196 RESID 4 (W): CB 30.273 30.273 29.224 1.049 RESID 4 (W): H 7.918 7.918 8.699 -0.781 RESID 5 (A): N 123.774 123.774 122.113 1.661 RESID 5 (A): HA 4.198 4.198 3.491 0.707 RESID 5 (A): CA 55.160 55.160 53.387 1.773 RESID 5 (A): CB 19.363 19.363 17.693 1.670 RESID 5 (A): H 8.151 8.151 7.311 0.840 RESID 6 (V): N 117.022 117.022 116.114 0.908 RESID 6 (V): HA 3.865 3.865 3.675 0.190 RESID 6 (V): CA 65.755 65.755 64.834 0.921 RESID 6 (V): CB 33.183 33.183 31.101 2.082 RESID 6 (V): H 7.683 7.683 7.490 0.193 RESID 7 (G): N 107.885 107.885 107.652 0.233 RESID 7 (G): CA 47.040 47.040 46.469 0.571 RESID 7 (G): H 8.163 8.163 7.821 0.342 RESID 8 (H): N 116.927 116.927 120.867 -3.940 RESID 8 (H): HA 4.537 4.537 4.351 0.186 RESID 8 (H): CA 58.323 58.323 57.954 0.369 RESID 8 (H): CB 29.984 29.984 30.250 -0.266 RESID 8 (H): H 7.918 7.918 7.845 0.073 RESID 9 (L): N 121.038 121.038 118.428 2.610 RESID 9 (L): HA 4.314 4.314 4.031 0.283 RESID 9 (L): CA 57.346 57.346 56.823 0.523 RESID 9 (L): CB 43.478 43.478 42.313 1.165 RESID 9 (L): H 8.040 8.040 7.911 0.129 N HA C CA CB H RESID 3 (H): 3.639 -0.182 ----- 3.480 -1.139 0.017 RESID 4 (W): 1.830 -0.159 ----- 1.196 1.049 -0.781 RESID 5 (A): 1.661 0.707 ----- 1.773 1.670 0.840 RESID 6 (V): 0.908 0.190 ----- 0.921 2.082 0.193 RESID 7 (G): 0.233 ----- ----- 0.571 ----- 0.342 RESID 8 (H): -3.940 0.186 ----- 0.369 -0.266 0.073 RESID 9 (L): 2.610 0.283 ----- 0.523 1.165 0.129 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 7 Average Difference: -0.992 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 9 Average Difference: -0.090 +/- 0.287 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: 1.521 ppm Count: 8 Average Difference: -1.165 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 7 Average Difference: -0.714 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 7 Average Difference: -0.116 +/- 0.483 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.493 0.319 RESID 2 (N): CA 54.129 54.129 53.230 0.899 RESID 2 (N): CB 39.951 39.951 37.711 2.240 RESID 3 (H): N 120.049 120.049 116.908 3.141 RESID 3 (H): HA 4.487 4.487 4.380 0.107 RESID 3 (H): CA 58.720 58.720 57.058 1.662 RESID 3 (H): CB 30.895 30.895 30.474 0.421 RESID 3 (H): H 8.419 8.419 8.072 0.346 RESID 4 (W): N 121.004 121.004 119.312 1.692 RESID 4 (W): HA 4.525 4.525 4.561 -0.036 RESID 4 (W): CA 59.937 59.937 58.991 0.946 RESID 4 (W): CB 30.273 30.273 28.897 1.376 RESID 4 (W): H 7.918 7.918 8.556 -0.638 RESID 5 (A): N 123.774 123.774 122.545 1.229 RESID 5 (A): HA 4.198 4.198 3.489 0.709 RESID 5 (A): CA 55.160 55.160 53.857 1.303 RESID 5 (A): CB 19.363 19.363 17.904 1.459 RESID 5 (A): H 8.151 8.151 6.858 1.293 RESID 6 (V): N 117.022 117.022 116.014 1.008 RESID 6 (V): HA 3.865 3.865 3.679 0.186 RESID 6 (V): CA 65.755 65.755 64.814 0.941 RESID 6 (V): CB 33.183 33.183 31.090 2.093 RESID 6 (V): H 7.683 7.683 7.496 0.187 RESID 7 (G): N 107.885 107.885 107.715 0.170 RESID 7 (G): CA 47.040 47.040 46.433 0.607 RESID 7 (G): H 8.163 8.163 7.777 0.386 RESID 8 (H): N 116.927 116.927 121.037 -4.110 RESID 8 (H): HA 4.537 4.537 4.312 0.225 RESID 8 (H): CA 58.323 58.323 58.169 0.155 RESID 8 (H): CB 29.984 29.984 30.197 -0.213 RESID 8 (H): H 7.918 7.918 7.860 0.058 RESID 9 (L): N 121.038 121.038 118.094 2.944 RESID 9 (L): HA 4.314 4.314 4.037 0.277 RESID 9 (L): CA 57.346 57.346 56.833 0.513 RESID 9 (L): CB 43.478 43.478 42.374 1.104 RESID 9 (L): H 8.040 8.040 7.919 0.121 N HA C CA CB H RESID 3 (H): 3.141 0.107 ----- 1.662 0.421 0.346 RESID 4 (W): 1.692 -0.036 ----- 0.946 1.376 -0.638 RESID 5 (A): 1.229 0.709 ----- 1.303 1.459 1.293 RESID 6 (V): 1.008 0.186 ----- 0.941 2.093 0.187 RESID 7 (G): 0.170 ----- ----- 0.607 ----- 0.386 RESID 8 (H): -4.110 0.225 ----- 0.155 -0.213 0.058 RESID 9 (L): 2.944 0.277 ----- 0.513 1.104 0.121 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 7 Average Difference: -0.868 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 9 Average Difference: -0.192 +/- 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: 0.982 ppm Count: 8 Average Difference: -0.878 +/- 0.468 ppm DATA CS_STAT_INFO CB RMS: 1.457 ppm Count: 7 Average Difference: -1.211 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 7 Average Difference: -0.250 +/- 0.572 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.665 0.147 RESID 2 (N): CA 54.129 54.129 52.303 1.827 RESID 2 (N): CB 39.951 39.951 38.255 1.696 RESID 3 (H): N 120.049 120.049 120.516 -0.467 RESID 3 (H): HA 4.487 4.487 4.512 -0.025 RESID 3 (H): CA 58.720 58.720 56.521 2.199 RESID 3 (H): CB 30.895 30.895 30.171 0.724 RESID 3 (H): H 8.419 8.419 7.942 0.477 RESID 4 (W): N 121.004 121.004 119.223 1.781 RESID 4 (W): HA 4.525 4.525 4.507 0.018 RESID 4 (W): CA 59.937 59.937 58.924 1.013 RESID 4 (W): CB 30.273 30.273 28.674 1.599 RESID 4 (W): H 7.918 7.918 8.437 -0.519 RESID 5 (A): N 123.774 123.774 122.879 0.895 RESID 5 (A): HA 4.198 4.198 3.489 0.709 RESID 5 (A): CA 55.160 55.160 53.563 1.597 RESID 5 (A): CB 19.363 19.363 17.274 2.089 RESID 5 (A): H 8.151 8.151 7.328 0.823 RESID 6 (V): N 117.022 117.022 116.520 0.502 RESID 6 (V): HA 3.865 3.865 3.699 0.166 RESID 6 (V): CA 65.755 65.755 65.088 0.667 RESID 6 (V): CB 33.183 33.183 31.264 1.919 RESID 6 (V): H 7.683 7.683 7.646 0.037 RESID 7 (G): N 107.885 107.885 107.558 0.327 RESID 7 (G): CA 47.040 47.040 46.507 0.533 RESID 7 (G): H 8.163 8.163 7.833 0.330 RESID 8 (H): N 116.927 116.927 120.042 -3.115 RESID 8 (H): HA 4.537 4.537 4.388 0.149 RESID 8 (H): CA 58.323 58.323 57.973 0.350 RESID 8 (H): CB 29.984 29.984 30.365 -0.381 RESID 8 (H): H 7.918 7.918 7.839 0.079 RESID 9 (L): N 121.038 121.038 119.187 1.851 RESID 9 (L): HA 4.314 4.314 4.094 0.220 RESID 9 (L): CA 57.346 57.346 56.699 0.647 RESID 9 (L): CB 43.478 43.478 42.305 1.173 RESID 9 (L): H 8.040 8.040 7.812 0.228 N HA C CA CB H RESID 3 (H): -0.467 -0.025 ----- 2.199 0.724 0.477 RESID 4 (W): 1.781 0.018 ----- 1.013 1.599 -0.519 RESID 5 (A): 0.895 0.709 ----- 1.597 2.089 0.823 RESID 6 (V): 0.502 0.166 ----- 0.667 1.919 0.037 RESID 7 (G): 0.327 ----- ----- 0.533 ----- 0.330 RESID 8 (H): -3.115 0.149 ----- 0.350 -0.381 0.079 RESID 9 (L): 1.851 0.220 ----- 0.647 1.173 0.228 DATA CS_STAT_INFO N RMS: 1.589 ppm Count: 7 Average Difference: -0.253 +/- 1.695 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 9 Average Difference: -0.144 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 8 Average Difference: -1.104 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 7 Average Difference: -1.260 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 7 Average Difference: -0.208 +/- 0.416 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.684 0.128 RESID 2 (N): CA 54.129 54.129 53.019 1.110 RESID 2 (N): CB 39.951 39.951 38.883 1.069 RESID 3 (H): N 120.049 120.049 119.157 0.892 RESID 3 (H): HA 4.487 4.487 4.412 0.075 RESID 3 (H): CA 58.720 58.720 56.115 2.605 RESID 3 (H): CB 30.895 30.895 30.565 0.330 RESID 3 (H): H 8.419 8.419 8.527 -0.108 RESID 4 (W): N 121.004 121.004 118.628 2.376 RESID 4 (W): HA 4.525 4.525 4.509 0.016 RESID 4 (W): CA 59.937 59.937 58.708 1.229 RESID 4 (W): CB 30.273 30.273 28.870 1.403 RESID 4 (W): H 7.918 7.918 8.500 -0.582 RESID 5 (A): N 123.774 123.774 122.221 1.553 RESID 5 (A): HA 4.198 4.198 3.494 0.704 RESID 5 (A): CA 55.160 55.160 53.784 1.376 RESID 5 (A): CB 19.363 19.363 17.356 2.007 RESID 5 (A): H 8.151 8.151 7.450 0.701 RESID 6 (V): N 117.022 117.022 116.040 0.982 RESID 6 (V): HA 3.865 3.865 3.670 0.195 RESID 6 (V): CA 65.755 65.755 64.927 0.828 RESID 6 (V): CB 33.183 33.183 31.083 2.100 RESID 6 (V): H 7.683 7.683 7.499 0.184 RESID 7 (G): N 107.885 107.885 107.415 0.470 RESID 7 (G): CA 47.040 47.040 46.507 0.533 RESID 7 (G): H 8.163 8.163 7.820 0.343 RESID 8 (H): N 116.927 116.927 120.489 -3.562 RESID 8 (H): HA 4.537 4.537 4.450 0.087 RESID 8 (H): CA 58.323 58.323 57.685 0.638 RESID 8 (H): CB 29.984 29.984 30.499 -0.515 RESID 8 (H): H 7.918 7.918 7.751 0.167 RESID 9 (L): N 121.038 121.038 118.716 2.322 RESID 9 (L): HA 4.314 4.314 4.029 0.285 RESID 9 (L): CA 57.346 57.346 56.929 0.416 RESID 9 (L): CB 43.478 43.478 42.304 1.174 RESID 9 (L): H 8.040 8.040 7.934 0.106 N HA C CA CB H RESID 3 (H): 0.892 0.075 ----- 2.605 0.330 -0.108 RESID 4 (W): 2.376 0.016 ----- 1.229 1.403 -0.582 RESID 5 (A): 1.553 0.704 ----- 1.376 2.007 0.701 RESID 6 (V): 0.982 0.195 ----- 0.828 2.100 0.184 RESID 7 (G): 0.470 ----- ----- 0.533 ----- 0.343 RESID 8 (H): -3.562 0.087 ----- 0.638 -0.515 0.167 RESID 9 (L): 2.322 0.285 ----- 0.416 1.174 0.106 DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 7 Average Difference: -0.719 +/- 2.021 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 9 Average Difference: -0.154 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 8 Average Difference: -1.092 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 7 Average Difference: -1.081 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 7 Average Difference: -0.116 +/- 0.396 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.993 -0.181 RESID 2 (N): CA 54.129 54.129 52.485 1.644 RESID 2 (N): CB 39.951 39.951 38.111 1.840 RESID 3 (H): N 120.049 120.049 122.281 -2.232 RESID 3 (H): HA 4.487 4.487 4.491 -0.004 RESID 3 (H): CA 58.720 58.720 56.791 1.929 RESID 3 (H): CB 30.895 30.895 30.850 0.045 RESID 3 (H): H 8.419 8.419 8.700 -0.281 RESID 4 (W): N 121.004 121.004 119.083 1.921 RESID 4 (W): HA 4.525 4.525 4.523 0.002 RESID 4 (W): CA 59.937 59.937 58.630 1.307 RESID 4 (W): CB 30.273 30.273 28.841 1.432 RESID 4 (W): H 7.918 7.918 8.587 -0.669 RESID 5 (A): N 123.774 123.774 122.239 1.535 RESID 5 (A): HA 4.198 4.198 3.470 0.728 RESID 5 (A): CA 55.160 55.160 53.722 1.438 RESID 5 (A): CB 19.363 19.363 17.387 1.976 RESID 5 (A): H 8.151 8.151 7.438 0.713 RESID 6 (V): N 117.022 117.022 116.001 1.021 RESID 6 (V): HA 3.865 3.865 3.694 0.171 RESID 6 (V): CA 65.755 65.755 65.098 0.657 RESID 6 (V): CB 33.183 33.183 31.226 1.957 RESID 6 (V): H 7.683 7.683 7.584 0.099 RESID 7 (G): N 107.885 107.885 107.648 0.237 RESID 7 (G): CA 47.040 47.040 46.476 0.564 RESID 7 (G): H 8.163 8.163 7.790 0.373 RESID 8 (H): N 116.927 116.927 120.124 -3.197 RESID 8 (H): HA 4.537 4.537 4.359 0.178 RESID 8 (H): CA 58.323 58.323 57.870 0.453 RESID 8 (H): CB 29.984 29.984 30.287 -0.303 RESID 8 (H): H 7.918 7.918 7.857 0.061 RESID 9 (L): N 121.038 121.038 119.140 1.898 RESID 9 (L): HA 4.314 4.314 4.088 0.226 RESID 9 (L): CA 57.346 57.346 56.739 0.607 RESID 9 (L): CB 43.478 43.478 42.358 1.120 RESID 9 (L): H 8.040 8.040 7.810 0.230 N HA C CA CB H RESID 3 (H): -2.232 -0.004 ----- 1.929 0.045 -0.281 RESID 4 (W): 1.921 0.002 ----- 1.307 1.432 -0.669 RESID 5 (A): 1.535 0.728 ----- 1.438 1.976 0.713 RESID 6 (V): 1.021 0.171 ----- 0.657 1.957 0.099 RESID 7 (G): 0.237 ----- ----- 0.564 ----- 0.373 RESID 8 (H): -3.197 0.178 ----- 0.453 -0.303 0.061 RESID 9 (L): 1.898 0.226 ----- 0.607 1.120 0.230 DATA CS_STAT_INFO N RMS: 1.925 ppm Count: 7 Average Difference: -0.169 +/- 2.072 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 9 Average Difference: -0.114 +/- 0.265 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: 1.200 ppm Count: 8 Average Difference: -1.075 +/- 0.571 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 7 Average Difference: -1.152 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 7 Average Difference: -0.075 +/- 0.448 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 5.083 -0.271 RESID 2 (N): CA 54.129 54.129 53.476 0.653 RESID 2 (N): CB 39.951 39.951 40.524 -0.573 RESID 3 (H): N 120.049 120.049 121.277 -1.228 RESID 3 (H): HA 4.487 4.487 4.716 -0.229 RESID 3 (H): CA 58.720 58.720 55.239 3.481 RESID 3 (H): CB 30.895 30.895 31.218 -0.324 RESID 3 (H): H 8.419 8.419 8.437 -0.018 RESID 4 (W): N 121.004 121.004 119.116 1.888 RESID 4 (W): HA 4.525 4.525 4.587 -0.062 RESID 4 (W): CA 59.937 59.937 58.101 1.836 RESID 4 (W): CB 30.273 30.273 29.286 0.987 RESID 4 (W): H 7.918 7.918 7.990 -0.072 RESID 5 (A): N 123.774 123.774 121.957 1.817 RESID 5 (A): HA 4.198 4.198 3.468 0.730 RESID 5 (A): CA 55.160 55.160 53.825 1.335 RESID 5 (A): CB 19.363 19.363 17.615 1.748 RESID 5 (A): H 8.151 8.151 7.179 0.972 RESID 6 (V): N 117.022 117.022 116.066 0.956 RESID 6 (V): HA 3.865 3.865 3.710 0.155 RESID 6 (V): CA 65.755 65.755 65.145 0.610 RESID 6 (V): CB 33.183 33.183 31.235 1.948 RESID 6 (V): H 7.683 7.683 7.653 0.030 RESID 7 (G): N 107.885 107.885 107.768 0.117 RESID 7 (G): CA 47.040 47.040 46.437 0.603 RESID 7 (G): H 8.163 8.163 7.699 0.464 RESID 8 (H): N 116.927 116.927 120.132 -3.205 RESID 8 (H): HA 4.537 4.537 4.338 0.199 RESID 8 (H): CA 58.323 58.323 58.328 -0.005 RESID 8 (H): CB 29.984 29.984 30.242 -0.258 RESID 8 (H): H 7.918 7.918 7.908 0.010 RESID 9 (L): N 121.038 121.038 118.591 2.447 RESID 9 (L): HA 4.314 4.314 4.144 0.170 RESID 9 (L): CA 57.346 57.346 56.432 0.914 RESID 9 (L): CB 43.478 43.478 42.406 1.072 RESID 9 (L): H 8.040 8.040 7.750 0.290 N HA C CA CB H RESID 3 (H): -1.228 -0.229 ----- 3.481 -0.324 -0.018 RESID 4 (W): 1.888 -0.062 ----- 1.836 0.987 -0.072 RESID 5 (A): 1.817 0.730 ----- 1.335 1.748 0.972 RESID 6 (V): 0.956 0.155 ----- 0.610 1.948 0.030 RESID 7 (G): 0.117 ----- ----- 0.603 ----- 0.464 RESID 8 (H): -3.205 0.199 ----- -0.005 -0.258 0.010 RESID 9 (L): 2.447 0.170 ----- 0.914 1.072 0.290 DATA CS_STAT_INFO N RMS: 1.911 ppm Count: 7 Average Difference: -0.399 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 9 Average Difference: -0.077 +/- 0.296 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: 1.552 ppm Count: 8 Average Difference: -1.178 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 7 Average Difference: -0.657 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 7 Average Difference: -0.239 +/- 0.376 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.898 -0.086 RESID 2 (N): CA 54.129 54.129 52.730 1.399 RESID 2 (N): CB 39.951 39.951 39.801 0.150 RESID 3 (H): N 120.049 120.049 120.492 -0.443 RESID 3 (H): HA 4.487 4.487 4.502 -0.015 RESID 3 (H): CA 58.720 58.720 55.785 2.935 RESID 3 (H): CB 30.895 30.895 30.714 0.181 RESID 3 (H): H 8.419 8.419 8.488 -0.069 RESID 4 (W): N 121.004 121.004 118.820 2.184 RESID 4 (W): HA 4.525 4.525 4.499 0.026 RESID 4 (W): CA 59.937 59.937 58.650 1.287 RESID 4 (W): CB 30.273 30.273 28.750 1.524 RESID 4 (W): H 7.918 7.918 8.512 -0.594 RESID 5 (A): N 123.774 123.774 122.125 1.649 RESID 5 (A): HA 4.198 4.198 3.448 0.750 RESID 5 (A): CA 55.160 55.160 53.603 1.557 RESID 5 (A): CB 19.363 19.363 17.369 1.994 RESID 5 (A): H 8.151 8.151 7.321 0.830 RESID 6 (V): N 117.022 117.022 116.191 0.831 RESID 6 (V): HA 3.865 3.865 3.681 0.184 RESID 6 (V): CA 65.755 65.755 64.877 0.878 RESID 6 (V): CB 33.183 33.183 31.083 2.100 RESID 6 (V): H 7.683 7.683 7.484 0.199 RESID 7 (G): N 107.885 107.885 107.415 0.470 RESID 7 (G): CA 47.040 47.040 46.480 0.561 RESID 7 (G): H 8.163 8.163 7.869 0.294 RESID 8 (H): N 116.927 116.927 119.978 -3.051 RESID 8 (H): HA 4.537 4.537 4.432 0.105 RESID 8 (H): CA 58.323 58.323 57.478 0.845 RESID 8 (H): CB 29.984 29.984 30.321 -0.337 RESID 8 (H): H 7.918 7.918 7.848 0.070 RESID 9 (L): N 121.038 121.038 119.904 1.134 RESID 9 (L): HA 4.314 4.314 4.027 0.287 RESID 9 (L): CA 57.346 57.346 56.952 0.394 RESID 9 (L): CB 43.478 43.478 42.107 1.371 RESID 9 (L): H 8.040 8.040 7.838 0.202 N HA C CA CB H RESID 3 (H): -0.443 -0.015 ----- 2.935 0.181 -0.069 RESID 4 (W): 2.184 0.026 ----- 1.287 1.524 -0.594 RESID 5 (A): 1.649 0.750 ----- 1.557 1.994 0.830 RESID 6 (V): 0.831 0.184 ----- 0.878 2.100 0.199 RESID 7 (G): 0.470 ----- ----- 0.561 ----- 0.294 RESID 8 (H): -3.051 0.105 ----- 0.845 -0.337 0.070 RESID 9 (L): 1.134 0.287 ----- 0.394 1.371 0.202 DATA CS_STAT_INFO N RMS: 1.656 ppm Count: 7 Average Difference: -0.396 +/- 1.736 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 9 Average Difference: -0.121 +/- 0.269 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: 1.441 ppm Count: 8 Average Difference: -1.232 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 7 Average Difference: -0.997 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 7 Average Difference: -0.133 +/- 0.427 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.812 4.812 4.869 -0.057 RESID 2 (N): CA 54.129 54.129 52.360 1.769 RESID 2 (N): CB 39.951 39.951 38.659 1.292 RESID 3 (H): N 120.049 120.049 119.221 0.828 RESID 3 (H): HA 4.487 4.487 4.469 0.018 RESID 3 (H): CA 58.720 58.720 56.590 2.130 RESID 3 (H): CB 30.895 30.895 30.556 0.339 RESID 3 (H): H 8.419 8.419 8.202 0.217 RESID 4 (W): N 121.004 121.004 119.001 2.003 RESID 4 (W): HA 4.525 4.525 4.521 0.004 RESID 4 (W): CA 59.937 59.937 58.685 1.252 RESID 4 (W): CB 30.273 30.273 28.836 1.437 RESID 4 (W): H 7.918 7.918 8.573 -0.655 RESID 5 (A): N 123.774 123.774 122.210 1.564 RESID 5 (A): HA 4.198 4.198 3.489 0.709 RESID 5 (A): CA 55.160 55.160 53.724 1.436 RESID 5 (A): CB 19.363 19.363 17.386 1.977 RESID 5 (A): H 8.151 8.151 7.444 0.707 RESID 6 (V): N 117.022 117.022 115.807 1.215 RESID 6 (V): HA 3.865 3.865 3.675 0.190 RESID 6 (V): CA 65.755 65.755 64.864 0.891 RESID 6 (V): CB 33.183 33.183 31.085 2.098 RESID 6 (V): H 7.683 7.683 7.505 0.178 RESID 7 (G): N 107.885 107.885 107.744 0.141 RESID 7 (G): CA 47.040 47.040 46.378 0.662 RESID 7 (G): H 8.163 8.163 7.776 0.387 RESID 8 (H): N 116.927 116.927 120.293 -3.366 RESID 8 (H): HA 4.537 4.537 4.291 0.246 RESID 8 (H): CA 58.323 58.323 58.044 0.279 RESID 8 (H): CB 29.984 29.984 30.089 -0.105 RESID 8 (H): H 7.918 7.918 7.912 0.006 RESID 9 (L): N 121.038 121.038 119.224 1.814 RESID 9 (L): HA 4.314 4.314 4.037 0.277 RESID 9 (L): CA 57.346 57.346 56.815 0.531 RESID 9 (L): CB 43.478 43.478 42.115 1.363 RESID 9 (L): H 8.040 8.040 7.838 0.202 N HA C CA CB H RESID 3 (H): 0.828 0.018 ----- 2.130 0.339 0.217 RESID 4 (W): 2.003 0.004 ----- 1.252 1.437 -0.655 RESID 5 (A): 1.564 0.709 ----- 1.436 1.977 0.707 RESID 6 (V): 1.215 0.190 ----- 0.891 2.098 0.178 RESID 7 (G): 0.141 ----- ----- 0.662 ----- 0.387 RESID 8 (H): -3.366 0.246 ----- 0.279 -0.105 0.006 RESID 9 (L): 1.814 0.277 ----- 0.531 1.363 0.202 DATA CS_STAT_INFO N RMS: 1.823 ppm Count: 7 Average Difference: -0.600 +/- 1.859 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 9 Average Difference: -0.143 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 8 Average Difference: -1.119 +/- 0.641 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 7 Average Difference: -1.200 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 7 Average Difference: -0.149 +/- 0.417 ppm