For BMRB entry 25524: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.849 -0.047 RESID 2 (N): CA 54.527 54.527 53.360 1.167 RESID 2 (N): CB 39.538 39.538 38.768 0.770 RESID 3 (H): N 119.480 119.480 123.904 -4.424 RESID 3 (H): HA 4.470 4.470 4.719 -0.249 RESID 3 (H): CA 58.801 58.801 56.586 2.215 RESID 3 (H): CB 29.593 29.593 31.321 -1.728 RESID 3 (H): H 8.468 8.468 8.453 0.015 RESID 4 (W): N 120.668 120.668 122.278 -1.610 RESID 4 (W): HA 4.480 4.480 4.399 0.081 RESID 4 (W): CA 60.772 60.772 60.323 0.449 RESID 4 (W): CB 30.295 30.295 29.513 0.782 RESID 4 (W): H 8.045 8.045 8.708 -0.663 RESID 5 (A): N 123.184 123.184 120.738 2.446 RESID 5 (A): HA 4.163 4.163 4.319 -0.156 RESID 5 (A): CA 56.130 56.130 55.001 1.129 RESID 5 (A): CB 19.116 19.116 18.076 1.040 RESID 5 (A): H 8.024 8.024 8.308 -0.284 RESID 6 (V): N 117.130 117.130 117.889 -0.759 RESID 6 (V): HA 3.790 3.790 3.611 0.179 RESID 6 (V): CA 66.564 66.564 65.935 0.629 RESID 6 (V): CB 33.200 33.200 31.182 2.018 RESID 6 (V): H 7.741 7.741 8.030 -0.289 RESID 7 (G): N 106.931 106.931 106.812 0.119 RESID 7 (G): CA 47.124 47.124 46.822 0.302 RESID 7 (G): H 8.122 8.122 7.593 0.529 RESID 8 (H): N 115.776 115.776 118.838 -3.062 RESID 8 (H): HA 4.473 4.473 4.510 -0.037 RESID 8 (H): CA 59.237 59.237 56.793 2.444 RESID 8 (H): CB 29.453 29.453 30.162 -0.709 RESID 8 (H): H 7.753 7.753 7.715 0.038 RESID 9 (L): N 120.807 120.807 119.205 1.602 RESID 9 (L): HA 4.329 4.329 4.123 0.206 RESID 9 (L): CA 57.601 57.601 56.618 0.983 RESID 9 (L): CB 43.567 43.567 42.878 0.689 RESID 9 (L): H 8.021 8.021 7.682 0.339 N HA C CA CB H RESID 3 (H): -4.424 -0.249 ----- 2.215 -1.728 0.015 RESID 4 (W): -1.610 0.081 ----- 0.449 0.782 -0.663 RESID 5 (A): 2.446 -0.156 ----- 1.129 1.040 -0.284 RESID 6 (V): -0.759 0.179 ----- 0.629 2.018 -0.289 RESID 7 (G): 0.119 ----- ----- 0.302 ----- 0.529 RESID 8 (H): -3.062 -0.037 ----- 2.444 -0.709 0.038 RESID 9 (L): 1.602 0.206 ----- 0.983 0.689 0.339 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 7 Average Difference: 0.813 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 9 Average Difference: -0.067 +/- 0.202 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: 1.377 ppm Count: 8 Average Difference: -1.165 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 7 Average Difference: -0.409 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 7 Average Difference: 0.045 +/- 0.406 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.818 -0.016 RESID 2 (N): CA 54.527 54.527 52.673 1.854 RESID 2 (N): CB 39.538 39.538 40.122 -0.584 RESID 3 (H): N 119.480 119.480 120.530 -1.050 RESID 3 (H): HA 4.470 4.470 4.409 0.061 RESID 3 (H): CA 58.801 58.801 58.494 0.307 RESID 3 (H): CB 29.593 29.593 30.048 -0.455 RESID 3 (H): H 8.468 8.468 8.524 -0.056 RESID 4 (W): N 120.668 120.668 120.104 0.564 RESID 4 (W): HA 4.480 4.480 4.164 0.316 RESID 4 (W): CA 60.772 60.772 60.049 0.723 RESID 4 (W): CB 30.295 30.295 29.221 1.074 RESID 4 (W): H 8.045 8.045 8.473 -0.428 RESID 5 (A): N 123.184 123.184 121.126 2.058 RESID 5 (A): HA 4.163 4.163 4.222 -0.059 RESID 5 (A): CA 56.130 56.130 54.808 1.322 RESID 5 (A): CB 19.116 19.116 18.355 0.760 RESID 5 (A): H 8.024 8.024 7.947 0.077 RESID 6 (V): N 117.130 117.130 118.529 -1.399 RESID 6 (V): HA 3.790 3.790 3.667 0.123 RESID 6 (V): CA 66.564 66.564 65.463 1.101 RESID 6 (V): CB 33.200 33.200 31.200 2.000 RESID 6 (V): H 7.741 7.741 7.570 0.171 RESID 7 (G): N 106.931 106.931 107.226 -0.295 RESID 7 (G): CA 47.124 47.124 46.994 0.130 RESID 7 (G): H 8.122 8.122 7.541 0.581 RESID 8 (H): N 115.776 115.776 119.176 -3.400 RESID 8 (H): HA 4.473 4.473 4.565 -0.092 RESID 8 (H): CA 59.237 59.237 57.207 2.030 RESID 8 (H): CB 29.453 29.453 30.443 -0.990 RESID 8 (H): H 7.753 7.753 7.544 0.209 RESID 9 (L): N 120.807 120.807 119.720 1.087 RESID 9 (L): HA 4.329 4.329 4.083 0.246 RESID 9 (L): CA 57.601 57.601 57.229 0.372 RESID 9 (L): CB 43.567 43.567 42.404 1.163 RESID 9 (L): H 8.021 8.021 7.685 0.336 N HA C CA CB H RESID 3 (H): -1.050 0.061 ----- 0.307 -0.455 -0.056 RESID 4 (W): 0.564 0.316 ----- 0.723 1.074 -0.428 RESID 5 (A): 2.058 -0.059 ----- 1.322 0.760 0.077 RESID 6 (V): -1.399 0.123 ----- 1.101 2.000 0.171 RESID 7 (G): -0.295 ----- ----- 0.130 ----- 0.581 RESID 8 (H): -3.400 -0.092 ----- 2.030 -0.990 0.209 RESID 9 (L): 1.087 0.246 ----- 0.372 1.163 0.336 DATA CS_STAT_INFO N RMS: 1.709 ppm Count: 7 Average Difference: 0.348 +/- 1.807 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 9 Average Difference: -0.152 +/- 0.192 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: 1.188 ppm Count: 8 Average Difference: -0.980 +/- 0.718 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 7 Average Difference: -0.424 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 7 Average Difference: -0.127 +/- 0.317 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.164 -0.362 RESID 2 (N): CA 54.527 54.527 52.786 1.741 RESID 2 (N): CB 39.538 39.538 39.808 -0.270 RESID 3 (H): N 119.480 119.480 119.736 -0.256 RESID 3 (H): HA 4.470 4.470 4.333 0.137 RESID 3 (H): CA 58.801 58.801 59.225 -0.424 RESID 3 (H): CB 29.593 29.593 30.141 -0.548 RESID 3 (H): H 8.468 8.468 8.621 -0.153 RESID 4 (W): N 120.668 120.668 119.614 1.054 RESID 4 (W): HA 4.480 4.480 4.373 0.107 RESID 4 (W): CA 60.772 60.772 59.747 1.025 RESID 4 (W): CB 30.295 30.295 29.538 0.756 RESID 4 (W): H 8.045 8.045 8.202 -0.157 RESID 5 (A): N 123.184 123.184 121.419 1.765 RESID 5 (A): HA 4.163 4.163 4.280 -0.117 RESID 5 (A): CA 56.130 56.130 54.920 1.210 RESID 5 (A): CB 19.116 19.116 18.241 0.875 RESID 5 (A): H 8.024 8.024 7.655 0.369 RESID 6 (V): N 117.130 117.130 118.227 -1.097 RESID 6 (V): HA 3.790 3.790 3.622 0.168 RESID 6 (V): CA 66.564 66.564 66.456 0.108 RESID 6 (V): CB 33.200 33.200 31.144 2.056 RESID 6 (V): H 7.741 7.741 8.147 -0.406 RESID 7 (G): N 106.931 106.931 106.432 0.499 RESID 7 (G): CA 47.124 47.124 46.742 0.382 RESID 7 (G): H 8.122 8.122 7.650 0.472 RESID 8 (H): N 115.776 115.776 119.836 -4.060 RESID 8 (H): HA 4.473 4.473 4.530 -0.057 RESID 8 (H): CA 59.237 59.237 57.269 1.968 RESID 8 (H): CB 29.453 29.453 30.718 -1.265 RESID 8 (H): H 7.753 7.753 7.715 0.038 RESID 9 (L): N 120.807 120.807 119.215 1.592 RESID 9 (L): HA 4.329 4.329 4.077 0.252 RESID 9 (L): CA 57.601 57.601 57.215 0.386 RESID 9 (L): CB 43.567 43.567 42.687 0.880 RESID 9 (L): H 8.021 8.021 8.212 -0.191 N HA C CA CB H RESID 3 (H): -0.256 0.137 ----- -0.424 -0.548 -0.153 RESID 4 (W): 1.054 0.107 ----- 1.025 0.756 -0.157 RESID 5 (A): 1.765 -0.117 ----- 1.210 0.875 0.369 RESID 6 (V): -1.097 0.168 ----- 0.108 2.056 -0.406 RESID 7 (G): 0.499 ----- ----- 0.382 ----- 0.472 RESID 8 (H): -4.060 -0.057 ----- 1.968 -1.265 0.038 RESID 9 (L): 1.592 0.252 ----- 0.386 0.880 -0.191 DATA CS_STAT_INFO N RMS: 1.881 ppm Count: 7 Average Difference: 0.072 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 9 Average Difference: -0.069 +/- 0.209 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: 1.113 ppm Count: 8 Average Difference: -0.799 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 7 Average Difference: -0.355 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.295 ppm Count: 7 Average Difference: 0.004 +/- 0.319 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.048 -0.246 RESID 2 (N): CA 54.527 54.527 53.677 0.850 RESID 2 (N): CB 39.538 39.538 39.758 -0.220 RESID 3 (H): N 119.480 119.480 120.859 -1.379 RESID 3 (H): HA 4.470 4.470 4.653 -0.183 RESID 3 (H): CA 58.801 58.801 56.197 2.604 RESID 3 (H): CB 29.593 29.593 31.170 -1.577 RESID 3 (H): H 8.468 8.468 8.581 -0.113 RESID 4 (W): N 120.668 120.668 121.746 -1.078 RESID 4 (W): HA 4.480 4.480 4.374 0.106 RESID 4 (W): CA 60.772 60.772 59.980 0.792 RESID 4 (W): CB 30.295 30.295 29.439 0.856 RESID 4 (W): H 8.045 8.045 8.373 -0.328 RESID 5 (A): N 123.184 123.184 120.530 2.654 RESID 5 (A): HA 4.163 4.163 4.194 -0.031 RESID 5 (A): CA 56.130 56.130 54.725 1.405 RESID 5 (A): CB 19.116 19.116 18.241 0.875 RESID 5 (A): H 8.024 8.024 8.410 -0.386 RESID 6 (V): N 117.130 117.130 118.134 -1.004 RESID 6 (V): HA 3.790 3.790 3.602 0.188 RESID 6 (V): CA 66.564 66.564 64.531 2.033 RESID 6 (V): CB 33.200 33.200 30.470 2.730 RESID 6 (V): H 7.741 7.741 7.857 -0.116 RESID 7 (G): N 106.931 106.931 107.759 -0.828 RESID 7 (G): CA 47.124 47.124 47.163 -0.039 RESID 7 (G): H 8.122 8.122 7.751 0.371 RESID 8 (H): N 115.776 115.776 118.666 -2.890 RESID 8 (H): HA 4.473 4.473 4.601 -0.128 RESID 8 (H): CA 59.237 59.237 56.503 2.734 RESID 8 (H): CB 29.453 29.453 30.111 -0.658 RESID 8 (H): H 7.753 7.753 7.529 0.224 RESID 9 (L): N 120.807 120.807 119.487 1.320 RESID 9 (L): HA 4.329 4.329 4.162 0.167 RESID 9 (L): CA 57.601 57.601 56.602 0.999 RESID 9 (L): CB 43.567 43.567 42.414 1.153 RESID 9 (L): H 8.021 8.021 7.516 0.505 N HA C CA CB H RESID 3 (H): -1.379 -0.183 ----- 2.604 -1.577 -0.113 RESID 4 (W): -1.078 0.106 ----- 0.792 0.856 -0.328 RESID 5 (A): 2.654 -0.031 ----- 1.405 0.875 -0.386 RESID 6 (V): -1.004 0.188 ----- 2.033 2.730 -0.116 RESID 7 (G): -0.828 ----- ----- -0.039 ----- 0.371 RESID 8 (H): -2.890 -0.128 ----- 2.734 -0.658 0.224 RESID 9 (L): 1.320 0.167 ----- 0.999 1.153 0.505 DATA CS_STAT_INFO N RMS: 1.769 ppm Count: 7 Average Difference: 0.458 +/- 1.845 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 9 Average Difference: -0.058 +/- 0.214 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: 1.685 ppm Count: 8 Average Difference: -1.422 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 7 Average Difference: -0.451 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 7 Average Difference: -0.022 +/- 0.347 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.014 -0.212 RESID 2 (N): CA 54.527 54.527 52.348 2.179 RESID 2 (N): CB 39.538 39.538 38.901 0.636 RESID 3 (H): N 119.480 119.480 122.747 -3.267 RESID 3 (H): HA 4.470 4.470 4.300 0.170 RESID 3 (H): CA 58.801 58.801 59.953 -1.152 RESID 3 (H): CB 29.593 29.593 30.378 -0.785 RESID 3 (H): H 8.468 8.468 8.577 -0.109 RESID 4 (W): N 120.668 120.668 119.953 0.715 RESID 4 (W): HA 4.480 4.480 4.276 0.204 RESID 4 (W): CA 60.772 60.772 59.352 1.420 RESID 4 (W): CB 30.295 30.295 29.420 0.875 RESID 4 (W): H 8.045 8.045 8.149 -0.104 RESID 5 (A): N 123.184 123.184 120.748 2.436 RESID 5 (A): HA 4.163 4.163 4.351 -0.188 RESID 5 (A): CA 56.130 56.130 54.810 1.320 RESID 5 (A): CB 19.116 19.116 18.688 0.428 RESID 5 (A): H 8.024 8.024 8.095 -0.071 RESID 6 (V): N 117.130 117.130 118.701 -1.571 RESID 6 (V): HA 3.790 3.790 3.638 0.152 RESID 6 (V): CA 66.564 66.564 66.128 0.436 RESID 6 (V): CB 33.200 33.200 30.972 2.228 RESID 6 (V): H 7.741 7.741 8.831 -1.090 RESID 7 (G): N 106.931 106.931 106.497 0.434 RESID 7 (G): CA 47.124 47.124 47.077 0.047 RESID 7 (G): H 8.122 8.122 7.719 0.403 RESID 8 (H): N 115.776 115.776 118.327 -2.551 RESID 8 (H): HA 4.473 4.473 4.561 -0.088 RESID 8 (H): CA 59.237 59.237 57.777 1.460 RESID 8 (H): CB 29.453 29.453 31.025 -1.572 RESID 8 (H): H 7.753 7.753 7.878 -0.125 RESID 9 (L): N 120.807 120.807 119.291 1.516 RESID 9 (L): HA 4.329 4.329 4.182 0.147 RESID 9 (L): CA 57.601 57.601 56.431 1.170 RESID 9 (L): CB 43.567 43.567 42.343 1.224 RESID 9 (L): H 8.021 8.021 7.532 0.489 N HA C CA CB H RESID 3 (H): -3.267 0.170 ----- -1.152 -0.785 -0.109 RESID 4 (W): 0.715 0.204 ----- 1.420 0.875 -0.104 RESID 5 (A): 2.436 -0.188 ----- 1.320 0.428 -0.071 RESID 6 (V): -1.571 0.152 ----- 0.436 2.228 -1.090 RESID 7 (G): 0.434 ----- ----- 0.047 ----- 0.403 RESID 8 (H): -2.551 -0.088 ----- 1.460 -1.572 -0.125 RESID 9 (L): 1.516 0.147 ----- 1.170 1.224 0.489 DATA CS_STAT_INFO N RMS: 2.021 ppm Count: 7 Average Difference: 0.327 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 9 Average Difference: -0.099 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 8 Average Difference: -0.860 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 7 Average Difference: -0.434 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 7 Average Difference: 0.087 +/- 0.513 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.995 -0.193 RESID 2 (N): CA 54.527 54.527 53.145 1.382 RESID 2 (N): CB 39.538 39.538 38.885 0.653 RESID 3 (H): N 119.480 119.480 121.927 -2.447 RESID 3 (H): HA 4.470 4.470 4.688 -0.218 RESID 3 (H): CA 58.801 58.801 56.568 2.233 RESID 3 (H): CB 29.593 29.593 31.299 -1.706 RESID 3 (H): H 8.468 8.468 8.466 0.002 RESID 4 (W): N 120.668 120.668 122.002 -1.334 RESID 4 (W): HA 4.480 4.480 4.330 0.150 RESID 4 (W): CA 60.772 60.772 61.206 -0.434 RESID 4 (W): CB 30.295 30.295 29.678 0.617 RESID 4 (W): H 8.045 8.045 8.741 -0.696 RESID 5 (A): N 123.184 123.184 120.705 2.479 RESID 5 (A): HA 4.163 4.163 4.253 -0.090 RESID 5 (A): CA 56.130 56.130 55.185 0.945 RESID 5 (A): CB 19.116 19.116 18.253 0.863 RESID 5 (A): H 8.024 8.024 8.897 -0.873 RESID 6 (V): N 117.130 117.130 118.392 -1.262 RESID 6 (V): HA 3.790 3.790 3.679 0.111 RESID 6 (V): CA 66.564 66.564 65.565 0.999 RESID 6 (V): CB 33.200 33.200 31.350 1.850 RESID 6 (V): H 7.741 7.741 7.947 -0.206 RESID 7 (G): N 106.931 106.931 106.636 0.295 RESID 7 (G): CA 47.124 47.124 46.867 0.257 RESID 7 (G): H 8.122 8.122 7.889 0.233 RESID 8 (H): N 115.776 115.776 120.441 -4.665 RESID 8 (H): HA 4.473 4.473 4.626 -0.153 RESID 8 (H): CA 59.237 59.237 57.081 2.156 RESID 8 (H): CB 29.453 29.453 31.154 -1.701 RESID 8 (H): H 7.753 7.753 7.802 -0.049 RESID 9 (L): N 120.807 120.807 120.381 0.426 RESID 9 (L): HA 4.329 4.329 4.159 0.170 RESID 9 (L): CA 57.601 57.601 56.236 1.365 RESID 9 (L): CB 43.567 43.567 42.288 1.278 RESID 9 (L): H 8.021 8.021 8.427 -0.406 N HA C CA CB H RESID 3 (H): -2.447 -0.218 ----- 2.233 -1.706 0.002 RESID 4 (W): -1.334 0.150 ----- -0.434 0.617 -0.696 RESID 5 (A): 2.479 -0.090 ----- 0.945 0.863 -0.873 RESID 6 (V): -1.262 0.111 ----- 0.999 1.850 -0.206 RESID 7 (G): 0.295 ----- ----- 0.257 ----- 0.233 RESID 8 (H): -4.665 -0.153 ----- 2.156 -1.701 -0.049 RESID 9 (L): 0.426 0.170 ----- 1.365 1.278 -0.406 DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 7 Average Difference: 0.930 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 9 Average Difference: -0.013 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 8 Average Difference: -1.113 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 7 Average Difference: -0.265 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 7 Average Difference: 0.285 +/- 0.396 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.976 -0.174 RESID 2 (N): CA 54.527 54.527 51.937 2.590 RESID 2 (N): CB 39.538 39.538 39.059 0.479 RESID 3 (H): N 119.480 119.480 118.746 0.734 RESID 3 (H): HA 4.470 4.470 4.359 0.111 RESID 3 (H): CA 58.801 58.801 58.814 -0.013 RESID 3 (H): CB 29.593 29.593 30.154 -0.561 RESID 3 (H): H 8.468 8.468 8.490 -0.022 RESID 4 (W): N 120.668 120.668 120.271 0.397 RESID 4 (W): HA 4.480 4.480 4.298 0.182 RESID 4 (W): CA 60.772 60.772 60.303 0.469 RESID 4 (W): CB 30.295 30.295 29.377 0.918 RESID 4 (W): H 8.045 8.045 8.401 -0.356 RESID 5 (A): N 123.184 123.184 121.370 1.814 RESID 5 (A): HA 4.163 4.163 4.077 0.086 RESID 5 (A): CA 56.130 56.130 54.748 1.382 RESID 5 (A): CB 19.116 19.116 17.999 1.117 RESID 5 (A): H 8.024 8.024 7.828 0.196 RESID 6 (V): N 117.130 117.130 118.109 -0.979 RESID 6 (V): HA 3.790 3.790 3.573 0.217 RESID 6 (V): CA 66.564 66.564 65.845 0.719 RESID 6 (V): CB 33.200 33.200 30.904 2.296 RESID 6 (V): H 7.741 7.741 7.482 0.259 RESID 7 (G): N 106.931 106.931 107.200 -0.269 RESID 7 (G): CA 47.124 47.124 47.220 -0.096 RESID 7 (G): H 8.122 8.122 7.598 0.524 RESID 8 (H): N 115.776 115.776 118.346 -2.570 RESID 8 (H): HA 4.473 4.473 4.575 -0.102 RESID 8 (H): CA 59.237 59.237 57.257 1.980 RESID 8 (H): CB 29.453 29.453 30.478 -1.025 RESID 8 (H): H 7.753 7.753 7.988 -0.235 RESID 9 (L): N 120.807 120.807 119.681 1.126 RESID 9 (L): HA 4.329 4.329 4.168 0.162 RESID 9 (L): CA 57.601 57.601 57.106 0.495 RESID 9 (L): CB 43.567 43.567 42.406 1.161 RESID 9 (L): H 8.021 8.021 7.578 0.443 N HA C CA CB H RESID 3 (H): 0.734 0.111 ----- -0.013 -0.561 -0.022 RESID 4 (W): 0.397 0.182 ----- 0.469 0.918 -0.356 RESID 5 (A): 1.814 0.086 ----- 1.382 1.117 0.196 RESID 6 (V): -0.979 0.217 ----- 0.719 2.296 0.259 RESID 7 (G): -0.269 ----- ----- -0.096 ----- 0.524 RESID 8 (H): -2.570 -0.102 ----- 1.980 -1.025 -0.235 RESID 9 (L): 1.126 0.162 ----- 0.495 1.161 0.443 DATA CS_STAT_INFO N RMS: 1.357 ppm Count: 7 Average Difference: -0.036 +/- 1.465 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 9 Average Difference: -0.109 +/- 0.152 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: 1.300 ppm Count: 8 Average Difference: -0.941 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 7 Average Difference: -0.626 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 7 Average Difference: -0.116 +/- 0.333 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.908 -0.106 RESID 2 (N): CA 54.527 54.527 52.527 2.000 RESID 2 (N): CB 39.538 39.538 39.277 0.261 RESID 3 (H): N 119.480 119.480 120.175 -0.695 RESID 3 (H): HA 4.470 4.470 4.296 0.174 RESID 3 (H): CA 58.801 58.801 58.453 0.348 RESID 3 (H): CB 29.593 29.593 29.920 -0.327 RESID 3 (H): H 8.468 8.468 8.740 -0.272 RESID 4 (W): N 120.668 120.668 120.802 -0.134 RESID 4 (W): HA 4.480 4.480 4.264 0.216 RESID 4 (W): CA 60.772 60.772 60.270 0.502 RESID 4 (W): CB 30.295 30.295 29.224 1.071 RESID 4 (W): H 8.045 8.045 8.389 -0.344 RESID 5 (A): N 123.184 123.184 119.592 3.592 RESID 5 (A): HA 4.163 4.163 4.379 -0.216 RESID 5 (A): CA 56.130 56.130 54.511 1.619 RESID 5 (A): CB 19.116 19.116 18.835 0.281 RESID 5 (A): H 8.024 8.024 7.700 0.324 RESID 6 (V): N 117.130 117.130 118.675 -1.545 RESID 6 (V): HA 3.790 3.790 3.680 0.110 RESID 6 (V): CA 66.564 66.564 65.307 1.257 RESID 6 (V): CB 33.200 33.200 30.588 2.612 RESID 6 (V): H 7.741 7.741 7.833 -0.092 RESID 7 (G): N 106.931 106.931 107.367 -0.436 RESID 7 (G): CA 47.124 47.124 47.131 -0.007 RESID 7 (G): H 8.122 8.122 8.247 -0.125 RESID 8 (H): N 115.776 115.776 118.129 -2.353 RESID 8 (H): HA 4.473 4.473 4.708 -0.235 RESID 8 (H): CA 59.237 59.237 55.886 3.351 RESID 8 (H): CB 29.453 29.453 30.998 -1.545 RESID 8 (H): H 7.753 7.753 7.768 -0.015 RESID 9 (L): N 120.807 120.807 120.194 0.613 RESID 9 (L): HA 4.329 4.329 4.149 0.180 RESID 9 (L): CA 57.601 57.601 56.203 1.398 RESID 9 (L): CB 43.567 43.567 42.207 1.360 RESID 9 (L): H 8.021 8.021 7.885 0.136 N HA C CA CB H RESID 3 (H): -0.695 0.174 ----- 0.348 -0.327 -0.272 RESID 4 (W): -0.134 0.216 ----- 0.502 1.071 -0.344 RESID 5 (A): 3.592 -0.216 ----- 1.619 0.281 0.324 RESID 6 (V): -1.545 0.110 ----- 1.257 2.612 -0.092 RESID 7 (G): -0.436 ----- ----- -0.007 ----- -0.125 RESID 8 (H): -2.353 -0.235 ----- 3.351 -1.545 -0.015 RESID 9 (L): 0.613 0.180 ----- 1.398 1.360 0.136 DATA CS_STAT_INFO N RMS: 1.768 ppm Count: 7 Average Difference: 0.137 +/- 1.904 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 9 Average Difference: -0.044 +/- 0.178 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: 1.649 ppm Count: 8 Average Difference: -1.309 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 7 Average Difference: -0.530 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.220 ppm Count: 7 Average Difference: 0.055 +/- 0.230 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.932 -0.130 RESID 2 (N): CA 54.527 54.527 52.648 1.879 RESID 2 (N): CB 39.538 39.538 39.725 -0.187 RESID 3 (H): N 119.480 119.480 120.269 -0.789 RESID 3 (H): HA 4.470 4.470 4.324 0.146 RESID 3 (H): CA 58.801 58.801 59.518 -0.717 RESID 3 (H): CB 29.593 29.593 30.058 -0.465 RESID 3 (H): H 8.468 8.468 8.540 -0.072 RESID 4 (W): N 120.668 120.668 119.498 1.170 RESID 4 (W): HA 4.480 4.480 4.312 0.168 RESID 4 (W): CA 60.772 60.772 59.710 1.062 RESID 4 (W): CB 30.295 30.295 29.439 0.856 RESID 4 (W): H 8.045 8.045 8.257 -0.212 RESID 5 (A): N 123.184 123.184 122.124 1.060 RESID 5 (A): HA 4.163 4.163 4.177 -0.014 RESID 5 (A): CA 56.130 56.130 54.852 1.278 RESID 5 (A): CB 19.116 19.116 18.226 0.890 RESID 5 (A): H 8.024 8.024 7.871 0.153 RESID 6 (V): N 117.130 117.130 118.007 -0.877 RESID 6 (V): HA 3.790 3.790 3.639 0.151 RESID 6 (V): CA 66.564 66.564 65.938 0.626 RESID 6 (V): CB 33.200 33.200 31.030 2.170 RESID 6 (V): H 7.741 7.741 7.689 0.052 RESID 7 (G): N 106.931 106.931 107.490 -0.559 RESID 7 (G): CA 47.124 47.124 47.339 -0.215 RESID 7 (G): H 8.122 8.122 7.654 0.468 RESID 8 (H): N 115.776 115.776 118.403 -2.627 RESID 8 (H): HA 4.473 4.473 4.509 -0.036 RESID 8 (H): CA 59.237 59.237 57.828 1.409 RESID 8 (H): CB 29.453 29.453 30.325 -0.872 RESID 8 (H): H 7.753 7.753 7.843 -0.090 RESID 9 (L): N 120.807 120.807 119.864 0.943 RESID 9 (L): HA 4.329 4.329 4.104 0.225 RESID 9 (L): CA 57.601 57.601 57.088 0.513 RESID 9 (L): CB 43.567 43.567 42.271 1.296 RESID 9 (L): H 8.021 8.021 7.575 0.446 N HA C CA CB H RESID 3 (H): -0.789 0.146 ----- -0.717 -0.465 -0.072 RESID 4 (W): 1.170 0.168 ----- 1.062 0.856 -0.212 RESID 5 (A): 1.060 -0.014 ----- 1.278 0.890 0.153 RESID 6 (V): -0.877 0.151 ----- 0.626 2.170 0.052 RESID 7 (G): -0.559 ----- ----- -0.215 ----- 0.468 RESID 8 (H): -2.627 -0.036 ----- 1.409 -0.872 -0.090 RESID 9 (L): 0.943 0.225 ----- 0.513 1.296 0.446 DATA CS_STAT_INFO N RMS: 1.309 ppm Count: 7 Average Difference: 0.240 +/- 1.390 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 9 Average Difference: -0.123 +/- 0.151 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: 1.089 ppm Count: 8 Average Difference: -0.729 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 7 Average Difference: -0.527 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.268 ppm Count: 7 Average Difference: -0.106 +/- 0.266 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.028 -0.226 RESID 2 (N): CA 54.527 54.527 52.996 1.531 RESID 2 (N): CB 39.538 39.538 38.976 0.562 RESID 3 (H): N 119.480 119.480 122.561 -3.081 RESID 3 (H): HA 4.470 4.470 4.659 -0.189 RESID 3 (H): CA 58.801 58.801 56.746 2.055 RESID 3 (H): CB 29.593 29.593 31.061 -1.468 RESID 3 (H): H 8.468 8.468 8.646 -0.178 RESID 4 (W): N 120.668 120.668 121.843 -1.175 RESID 4 (W): HA 4.480 4.480 4.263 0.217 RESID 4 (W): CA 60.772 60.772 60.958 -0.186 RESID 4 (W): CB 30.295 30.295 29.738 0.557 RESID 4 (W): H 8.045 8.045 8.665 -0.620 RESID 5 (A): N 123.184 123.184 120.746 2.438 RESID 5 (A): HA 4.163 4.163 4.195 -0.032 RESID 5 (A): CA 56.130 56.130 55.233 0.897 RESID 5 (A): CB 19.116 19.116 17.958 1.158 RESID 5 (A): H 8.024 8.024 8.523 -0.499 RESID 6 (V): N 117.130 117.130 118.187 -1.057 RESID 6 (V): HA 3.790 3.790 3.713 0.077 RESID 6 (V): CA 66.564 66.564 66.093 0.471 RESID 6 (V): CB 33.200 33.200 31.488 1.712 RESID 6 (V): H 7.741 7.741 7.583 0.158 RESID 7 (G): N 106.931 106.931 106.702 0.229 RESID 7 (G): CA 47.124 47.124 47.081 0.043 RESID 7 (G): H 8.122 8.122 7.738 0.384 RESID 8 (H): N 115.776 115.776 119.186 -3.410 RESID 8 (H): HA 4.473 4.473 4.615 -0.142 RESID 8 (H): CA 59.237 59.237 56.905 2.332 RESID 8 (H): CB 29.453 29.453 31.236 -1.783 RESID 8 (H): H 7.753 7.753 7.698 0.055 RESID 9 (L): N 120.807 120.807 119.998 0.809 RESID 9 (L): HA 4.329 4.329 4.210 0.119 RESID 9 (L): CA 57.601 57.601 56.274 1.327 RESID 9 (L): CB 43.567 43.567 42.537 1.030 RESID 9 (L): H 8.021 8.021 8.124 -0.103 N HA C CA CB H RESID 3 (H): -3.081 -0.189 ----- 2.055 -1.468 -0.178 RESID 4 (W): -1.175 0.217 ----- -0.186 0.557 -0.620 RESID 5 (A): 2.438 -0.032 ----- 0.897 1.158 -0.499 RESID 6 (V): -1.057 0.077 ----- 0.471 1.712 0.158 RESID 7 (G): 0.229 ----- ----- 0.043 ----- 0.384 RESID 8 (H): -3.410 -0.142 ----- 2.332 -1.783 0.055 RESID 9 (L): 0.809 0.119 ----- 1.327 1.030 -0.103 DATA CS_STAT_INFO N RMS: 2.079 ppm Count: 7 Average Difference: 0.750 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 9 Average Difference: -0.028 +/- 0.181 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: 1.362 ppm Count: 8 Average Difference: -1.059 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 7 Average Difference: -0.253 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 7 Average Difference: 0.115 +/- 0.356 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.923 -0.121 RESID 2 (N): CA 54.527 54.527 52.661 1.866 RESID 2 (N): CB 39.538 39.538 38.453 1.085 RESID 3 (H): N 119.480 119.480 121.955 -2.475 RESID 3 (H): HA 4.470 4.470 4.677 -0.207 RESID 3 (H): CA 58.801 58.801 56.033 2.768 RESID 3 (H): CB 29.593 29.593 31.479 -1.886 RESID 3 (H): H 8.468 8.468 8.338 0.130 RESID 4 (W): N 120.668 120.668 121.668 -1.000 RESID 4 (W): HA 4.480 4.480 4.162 0.318 RESID 4 (W): CA 60.772 60.772 60.280 0.492 RESID 4 (W): CB 30.295 30.295 29.733 0.562 RESID 4 (W): H 8.045 8.045 8.642 -0.597 RESID 5 (A): N 123.184 123.184 121.497 1.687 RESID 5 (A): HA 4.163 4.163 4.231 -0.068 RESID 5 (A): CA 56.130 56.130 54.959 1.171 RESID 5 (A): CB 19.116 19.116 17.989 1.127 RESID 5 (A): H 8.024 8.024 8.583 -0.559 RESID 6 (V): N 117.130 117.130 117.580 -0.450 RESID 6 (V): HA 3.790 3.790 3.834 -0.044 RESID 6 (V): CA 66.564 66.564 65.197 1.367 RESID 6 (V): CB 33.200 33.200 31.476 1.724 RESID 6 (V): H 7.741 7.741 7.258 0.483 RESID 7 (G): N 106.931 106.931 107.564 -0.633 RESID 7 (G): CA 47.124 47.124 47.037 0.087 RESID 7 (G): H 8.122 8.122 7.800 0.322 RESID 8 (H): N 115.776 115.776 119.006 -3.230 RESID 8 (H): HA 4.473 4.473 4.478 -0.005 RESID 8 (H): CA 59.237 59.237 57.799 1.438 RESID 8 (H): CB 29.453 29.453 30.969 -1.516 RESID 8 (H): H 7.753 7.753 7.657 0.096 RESID 9 (L): N 120.807 120.807 119.900 0.907 RESID 9 (L): HA 4.329 4.329 4.134 0.195 RESID 9 (L): CA 57.601 57.601 56.715 0.886 RESID 9 (L): CB 43.567 43.567 42.553 1.014 RESID 9 (L): H 8.021 8.021 7.595 0.426 N HA C CA CB H RESID 3 (H): -2.475 -0.207 ----- 2.768 -1.886 0.130 RESID 4 (W): -1.000 0.318 ----- 0.492 0.562 -0.597 RESID 5 (A): 1.687 -0.068 ----- 1.171 1.127 -0.559 RESID 6 (V): -0.450 -0.044 ----- 1.367 1.724 0.483 RESID 7 (G): -0.633 ----- ----- 0.087 ----- 0.322 RESID 8 (H): -3.230 -0.005 ----- 1.438 -1.516 0.096 RESID 9 (L): 0.907 0.195 ----- 0.886 1.014 0.426 DATA CS_STAT_INFO N RMS: 1.766 ppm Count: 7 Average Difference: 0.742 +/- 1.731 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 9 Average Difference: -0.076 +/- 0.207 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: 1.478 ppm Count: 8 Average Difference: -1.259 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 7 Average Difference: -0.301 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 7 Average Difference: -0.043 +/- 0.447 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.026 -0.224 RESID 2 (N): CA 54.527 54.527 53.260 1.267 RESID 2 (N): CB 39.538 39.538 38.690 0.848 RESID 3 (H): N 119.480 119.480 122.533 -3.053 RESID 3 (H): HA 4.470 4.470 4.679 -0.209 RESID 3 (H): CA 58.801 58.801 56.558 2.243 RESID 3 (H): CB 29.593 29.593 31.088 -1.495 RESID 3 (H): H 8.468 8.468 8.680 -0.212 RESID 4 (W): N 120.668 120.668 122.024 -1.356 RESID 4 (W): HA 4.480 4.480 4.325 0.155 RESID 4 (W): CA 60.772 60.772 60.847 -0.076 RESID 4 (W): CB 30.295 30.295 29.688 0.607 RESID 4 (W): H 8.045 8.045 8.564 -0.519 RESID 5 (A): N 123.184 123.184 122.243 0.941 RESID 5 (A): HA 4.163 4.163 4.205 -0.042 RESID 5 (A): CA 56.130 56.130 54.920 1.210 RESID 5 (A): CB 19.116 19.116 18.296 0.820 RESID 5 (A): H 8.024 8.024 8.360 -0.336 RESID 6 (V): N 117.130 117.130 117.850 -0.720 RESID 6 (V): HA 3.790 3.790 3.648 0.142 RESID 6 (V): CA 66.564 66.564 66.143 0.421 RESID 6 (V): CB 33.200 33.200 31.193 2.007 RESID 6 (V): H 7.741 7.741 8.136 -0.395 RESID 7 (G): N 106.931 106.931 106.423 0.508 RESID 7 (G): CA 47.124 47.124 47.025 0.099 RESID 7 (G): H 8.122 8.122 7.799 0.323 RESID 8 (H): N 115.776 115.776 119.422 -3.646 RESID 8 (H): HA 4.473 4.473 4.602 -0.129 RESID 8 (H): CA 59.237 59.237 57.136 2.101 RESID 8 (H): CB 29.453 29.453 30.968 -1.515 RESID 8 (H): H 7.753 7.753 7.950 -0.197 RESID 9 (L): N 120.807 120.807 119.736 1.071 RESID 9 (L): HA 4.329 4.329 4.151 0.178 RESID 9 (L): CA 57.601 57.601 55.871 1.730 RESID 9 (L): CB 43.567 43.567 42.335 1.232 RESID 9 (L): H 8.021 8.021 7.978 0.043 N HA C CA CB H RESID 3 (H): -3.053 -0.209 ----- 2.243 -1.495 -0.212 RESID 4 (W): -1.356 0.155 ----- -0.076 0.607 -0.519 RESID 5 (A): 0.941 -0.042 ----- 1.210 0.820 -0.336 RESID 6 (V): -0.720 0.142 ----- 0.421 2.007 -0.395 RESID 7 (G): 0.508 ----- ----- 0.099 ----- 0.323 RESID 8 (H): -3.646 -0.129 ----- 2.101 -1.515 -0.197 RESID 9 (L): 1.071 0.178 ----- 1.730 1.232 0.043 DATA CS_STAT_INFO N RMS: 1.973 ppm Count: 7 Average Difference: 0.894 +/- 1.901 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 9 Average Difference: -0.027 +/- 0.177 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: 1.401 ppm Count: 8 Average Difference: -1.124 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 7 Average Difference: -0.358 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 7 Average Difference: 0.185 +/- 0.286 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.002 -0.200 RESID 2 (N): CA 54.527 54.527 53.017 1.510 RESID 2 (N): CB 39.538 39.538 40.439 -0.901 RESID 3 (H): N 119.480 119.480 123.601 -4.121 RESID 3 (H): HA 4.470 4.470 4.292 0.178 RESID 3 (H): CA 58.801 58.801 58.818 -0.017 RESID 3 (H): CB 29.593 29.593 30.079 -0.486 RESID 3 (H): H 8.468 8.468 8.842 -0.374 RESID 4 (W): N 120.668 120.668 120.556 0.112 RESID 4 (W): HA 4.480 4.480 4.492 -0.012 RESID 4 (W): CA 60.772 60.772 59.710 1.062 RESID 4 (W): CB 30.295 30.295 29.427 0.868 RESID 4 (W): H 8.045 8.045 8.099 -0.054 RESID 5 (A): N 123.184 123.184 122.124 1.060 RESID 5 (A): HA 4.163 4.163 4.096 0.067 RESID 5 (A): CA 56.130 56.130 54.804 1.326 RESID 5 (A): CB 19.116 19.116 17.921 1.196 RESID 5 (A): H 8.024 8.024 8.352 -0.328 RESID 6 (V): N 117.130 117.130 118.328 -1.198 RESID 6 (V): HA 3.790 3.790 3.637 0.153 RESID 6 (V): CA 66.564 66.564 66.048 0.516 RESID 6 (V): CB 33.200 33.200 31.075 2.125 RESID 6 (V): H 7.741 7.741 7.748 -0.007 RESID 7 (G): N 106.931 106.931 106.443 0.488 RESID 7 (G): CA 47.124 47.124 46.875 0.249 RESID 7 (G): H 8.122 8.122 7.884 0.238 RESID 8 (H): N 115.776 115.776 118.648 -2.872 RESID 8 (H): HA 4.473 4.473 4.483 -0.010 RESID 8 (H): CA 59.237 59.237 57.034 2.203 RESID 8 (H): CB 29.453 29.453 31.071 -1.618 RESID 8 (H): H 7.753 7.753 7.948 -0.195 RESID 9 (L): N 120.807 120.807 120.423 0.384 RESID 9 (L): HA 4.329 4.329 4.054 0.275 RESID 9 (L): CA 57.601 57.601 56.977 0.624 RESID 9 (L): CB 43.567 43.567 42.324 1.243 RESID 9 (L): H 8.021 8.021 7.641 0.380 N HA C CA CB H RESID 3 (H): -4.121 0.178 ----- -0.017 -0.486 -0.374 RESID 4 (W): 0.112 -0.012 ----- 1.062 0.868 -0.054 RESID 5 (A): 1.060 0.067 ----- 1.326 1.196 -0.328 RESID 6 (V): -1.198 0.153 ----- 0.516 2.125 -0.007 RESID 7 (G): 0.488 ----- ----- 0.249 ----- 0.238 RESID 8 (H): -2.872 -0.010 ----- 2.203 -1.618 -0.195 RESID 9 (L): 0.384 0.275 ----- 0.624 1.243 0.380 DATA CS_STAT_INFO N RMS: 2.007 ppm Count: 7 Average Difference: 0.878 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 9 Average Difference: -0.088 +/- 0.143 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: 1.158 ppm Count: 8 Average Difference: -0.934 +/- 0.732 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 7 Average Difference: -0.346 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.264 ppm Count: 7 Average Difference: 0.049 +/- 0.281 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.886 -0.084 RESID 2 (N): CA 54.527 54.527 52.331 2.196 RESID 2 (N): CB 39.538 39.538 41.281 -1.743 RESID 3 (H): N 119.480 119.480 120.535 -1.055 RESID 3 (H): HA 4.470 4.470 4.269 0.201 RESID 3 (H): CA 58.801 58.801 59.592 -0.791 RESID 3 (H): CB 29.593 29.593 30.203 -0.610 RESID 3 (H): H 8.468 8.468 8.925 -0.457 RESID 4 (W): N 120.668 120.668 120.334 0.334 RESID 4 (W): HA 4.480 4.480 4.094 0.386 RESID 4 (W): CA 60.772 60.772 60.432 0.340 RESID 4 (W): CB 30.295 30.295 29.386 0.909 RESID 4 (W): H 8.045 8.045 8.106 -0.061 RESID 5 (A): N 123.184 123.184 119.990 3.194 RESID 5 (A): HA 4.163 4.163 4.273 -0.110 RESID 5 (A): CA 56.130 56.130 54.605 1.526 RESID 5 (A): CB 19.116 19.116 18.679 0.437 RESID 5 (A): H 8.024 8.024 7.486 0.538 RESID 6 (V): N 117.130 117.130 118.376 -1.246 RESID 6 (V): HA 3.790 3.790 3.786 0.004 RESID 6 (V): CA 66.564 66.564 65.473 1.091 RESID 6 (V): CB 33.200 33.200 31.321 1.879 RESID 6 (V): H 7.741 7.741 7.807 -0.066 RESID 7 (G): N 106.931 106.931 108.144 -1.213 RESID 7 (G): CA 47.124 47.124 47.044 0.080 RESID 7 (G): H 8.122 8.122 7.662 0.460 RESID 8 (H): N 115.776 115.776 118.369 -2.593 RESID 8 (H): HA 4.473 4.473 4.507 -0.034 RESID 8 (H): CA 59.237 59.237 56.166 3.071 RESID 8 (H): CB 29.453 29.453 30.586 -1.133 RESID 8 (H): H 7.753 7.753 7.632 0.121 RESID 9 (L): N 120.807 120.807 119.746 1.061 RESID 9 (L): HA 4.329 4.329 4.129 0.200 RESID 9 (L): CA 57.601 57.601 55.917 1.684 RESID 9 (L): CB 43.567 43.567 42.721 0.847 RESID 9 (L): H 8.021 8.021 7.625 0.396 N HA C CA CB H RESID 3 (H): -1.055 0.201 ----- -0.791 -0.610 -0.457 RESID 4 (W): 0.334 0.386 ----- 0.340 0.909 -0.061 RESID 5 (A): 3.194 -0.110 ----- 1.526 0.437 0.538 RESID 6 (V): -1.246 0.004 ----- 1.091 1.879 -0.066 RESID 7 (G): -1.213 ----- ----- 0.080 ----- 0.460 RESID 8 (H): -2.593 -0.034 ----- 3.071 -1.133 0.121 RESID 9 (L): 1.061 0.200 ----- 1.684 0.847 0.396 DATA CS_STAT_INFO N RMS: 1.785 ppm Count: 7 Average Difference: 0.217 +/- 1.914 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 9 Average Difference: -0.125 +/- 0.182 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: 1.634 ppm Count: 8 Average Difference: -1.149 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 7 Average Difference: -0.084 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 7 Average Difference: -0.133 +/- 0.357 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.735 0.067 RESID 2 (N): CA 54.527 54.527 53.342 1.185 RESID 2 (N): CB 39.538 39.538 38.632 0.906 RESID 3 (H): N 119.480 119.480 123.956 -4.476 RESID 3 (H): HA 4.470 4.470 4.623 -0.153 RESID 3 (H): CA 58.801 58.801 56.354 2.447 RESID 3 (H): CB 29.593 29.593 31.223 -1.630 RESID 3 (H): H 8.468 8.468 8.604 -0.136 RESID 4 (W): N 120.668 120.668 121.860 -1.192 RESID 4 (W): HA 4.480 4.480 4.238 0.242 RESID 4 (W): CA 60.772 60.772 60.818 -0.046 RESID 4 (W): CB 30.295 30.295 29.644 0.651 RESID 4 (W): H 8.045 8.045 8.796 -0.751 RESID 5 (A): N 123.184 123.184 120.177 3.007 RESID 5 (A): HA 4.163 4.163 4.120 0.043 RESID 5 (A): CA 56.130 56.130 55.069 1.061 RESID 5 (A): CB 19.116 19.116 17.985 1.131 RESID 5 (A): H 8.024 8.024 8.304 -0.280 RESID 6 (V): N 117.130 117.130 119.163 -2.033 RESID 6 (V): HA 3.790 3.790 3.686 0.104 RESID 6 (V): CA 66.564 66.564 65.611 0.953 RESID 6 (V): CB 33.200 33.200 31.267 1.933 RESID 6 (V): H 7.741 7.741 7.279 0.462 RESID 7 (G): N 106.931 106.931 106.806 0.125 RESID 7 (G): CA 47.124 47.124 47.122 0.002 RESID 7 (G): H 8.122 8.122 7.770 0.352 RESID 8 (H): N 115.776 115.776 118.046 -2.270 RESID 8 (H): HA 4.473 4.473 4.643 -0.170 RESID 8 (H): CA 59.237 59.237 56.339 2.898 RESID 8 (H): CB 29.453 29.453 30.991 -1.538 RESID 8 (H): H 7.753 7.753 7.688 0.065 RESID 9 (L): N 120.807 120.807 119.469 1.338 RESID 9 (L): HA 4.329 4.329 4.223 0.106 RESID 9 (L): CA 57.601 57.601 56.612 0.989 RESID 9 (L): CB 43.567 43.567 42.578 0.989 RESID 9 (L): H 8.021 8.021 8.174 -0.153 N HA C CA CB H RESID 3 (H): -4.476 -0.153 ----- 2.447 -1.630 -0.136 RESID 4 (W): -1.192 0.242 ----- -0.046 0.651 -0.751 RESID 5 (A): 3.007 0.043 ----- 1.061 1.131 -0.280 RESID 6 (V): -2.033 0.104 ----- 0.953 1.933 0.462 RESID 7 (G): 0.125 ----- ----- 0.002 ----- 0.352 RESID 8 (H): -2.270 -0.170 ----- 2.898 -1.538 0.065 RESID 9 (L): 1.338 0.106 ----- 0.989 0.989 -0.153 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 7 Average Difference: 0.786 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 9 Average Difference: -0.080 +/- 0.157 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: 1.533 ppm Count: 8 Average Difference: -1.186 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 7 Average Difference: -0.349 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 7 Average Difference: 0.063 +/- 0.408 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.058 -0.256 RESID 2 (N): CA 54.527 54.527 52.550 1.977 RESID 2 (N): CB 39.538 39.538 39.120 0.418 RESID 3 (H): N 119.480 119.480 118.829 0.651 RESID 3 (H): HA 4.470 4.470 4.516 -0.046 RESID 3 (H): CA 58.801 58.801 57.681 1.120 RESID 3 (H): CB 29.593 29.593 30.518 -0.925 RESID 3 (H): H 8.468 8.468 8.568 -0.100 RESID 4 (W): N 120.668 120.668 120.449 0.219 RESID 4 (W): HA 4.480 4.480 4.305 0.175 RESID 4 (W): CA 60.772 60.772 60.493 0.279 RESID 4 (W): CB 30.295 30.295 29.581 0.714 RESID 4 (W): H 8.045 8.045 8.395 -0.350 RESID 5 (A): N 123.184 123.184 121.276 1.908 RESID 5 (A): HA 4.163 4.163 4.437 -0.274 RESID 5 (A): CA 56.130 56.130 55.202 0.928 RESID 5 (A): CB 19.116 19.116 18.115 1.001 RESID 5 (A): H 8.024 8.024 8.472 -0.448 RESID 6 (V): N 117.130 117.130 117.503 -0.373 RESID 6 (V): HA 3.790 3.790 3.499 0.291 RESID 6 (V): CA 66.564 66.564 65.945 0.619 RESID 6 (V): CB 33.200 33.200 30.933 2.267 RESID 6 (V): H 7.741 7.741 7.869 -0.128 RESID 7 (G): N 106.931 106.931 108.600 -1.669 RESID 7 (G): CA 47.124 47.124 47.409 -0.285 RESID 7 (G): H 8.122 8.122 7.958 0.164 RESID 8 (H): N 115.776 115.776 119.282 -3.506 RESID 8 (H): HA 4.473 4.473 4.588 -0.115 RESID 8 (H): CA 59.237 59.237 56.583 2.654 RESID 8 (H): CB 29.453 29.453 30.101 -0.648 RESID 8 (H): H 7.753 7.753 7.778 -0.025 RESID 9 (L): N 120.807 120.807 120.006 0.801 RESID 9 (L): HA 4.329 4.329 3.913 0.416 RESID 9 (L): CA 57.601 57.601 56.936 0.665 RESID 9 (L): CB 43.567 43.567 42.306 1.261 RESID 9 (L): H 8.021 8.021 7.825 0.196 N HA C CA CB H RESID 3 (H): 0.651 -0.046 ----- 1.120 -0.925 -0.100 RESID 4 (W): 0.219 0.175 ----- 0.279 0.714 -0.350 RESID 5 (A): 1.908 -0.274 ----- 0.928 1.001 -0.448 RESID 6 (V): -0.373 0.291 ----- 0.619 2.267 -0.128 RESID 7 (G): -1.669 ----- ----- -0.285 ----- 0.164 RESID 8 (H): -3.506 -0.115 ----- 2.654 -0.648 -0.025 RESID 9 (L): 0.801 0.416 ----- 0.665 1.261 0.196 DATA CS_STAT_INFO N RMS: 1.689 ppm Count: 7 Average Difference: 0.281 +/- 1.799 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 9 Average Difference: -0.066 +/- 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: 1.325 ppm Count: 8 Average Difference: -0.995 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 7 Average Difference: -0.584 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.244 ppm Count: 7 Average Difference: 0.099 +/- 0.241 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 5.188 -0.386 RESID 2 (N): CA 54.527 54.527 53.283 1.244 RESID 2 (N): CB 39.538 39.538 40.439 -0.901 RESID 3 (H): N 119.480 119.480 122.107 -2.627 RESID 3 (H): HA 4.470 4.470 4.674 -0.204 RESID 3 (H): CA 58.801 58.801 56.161 2.640 RESID 3 (H): CB 29.593 29.593 31.311 -1.718 RESID 3 (H): H 8.468 8.468 8.677 -0.209 RESID 4 (W): N 120.668 120.668 122.167 -1.499 RESID 4 (W): HA 4.480 4.480 4.384 0.096 RESID 4 (W): CA 60.772 60.772 60.075 0.697 RESID 4 (W): CB 30.295 30.295 29.502 0.793 RESID 4 (W): H 8.045 8.045 8.452 -0.407 RESID 5 (A): N 123.184 123.184 120.194 2.990 RESID 5 (A): HA 4.163 4.163 4.305 -0.142 RESID 5 (A): CA 56.130 56.130 54.938 1.192 RESID 5 (A): CB 19.116 19.116 18.098 1.018 RESID 5 (A): H 8.024 8.024 8.358 -0.334 RESID 6 (V): N 117.130 117.130 117.249 -0.119 RESID 6 (V): HA 3.790 3.790 3.761 0.029 RESID 6 (V): CA 66.564 66.564 65.064 1.500 RESID 6 (V): CB 33.200 33.200 31.379 1.821 RESID 6 (V): H 7.741 7.741 7.780 -0.039 RESID 7 (G): N 106.931 106.931 107.307 -0.376 RESID 7 (G): CA 47.124 47.124 46.969 0.155 RESID 7 (G): H 8.122 8.122 7.815 0.307 RESID 8 (H): N 115.776 115.776 119.987 -4.211 RESID 8 (H): HA 4.473 4.473 4.458 0.015 RESID 8 (H): CA 59.237 59.237 57.480 1.757 RESID 8 (H): CB 29.453 29.453 30.553 -1.100 RESID 8 (H): H 7.753 7.753 7.523 0.230 RESID 9 (L): N 120.807 120.807 120.029 0.778 RESID 9 (L): HA 4.329 4.329 4.114 0.215 RESID 9 (L): CA 57.601 57.601 56.448 1.153 RESID 9 (L): CB 43.567 43.567 42.381 1.186 RESID 9 (L): H 8.021 8.021 7.679 0.342 N HA C CA CB H RESID 3 (H): -2.627 -0.204 ----- 2.640 -1.718 -0.209 RESID 4 (W): -1.499 0.096 ----- 0.697 0.793 -0.407 RESID 5 (A): 2.990 -0.142 ----- 1.192 1.018 -0.334 RESID 6 (V): -0.119 0.029 ----- 1.500 1.821 -0.039 RESID 7 (G): -0.376 ----- ----- 0.155 ----- 0.307 RESID 8 (H): -4.211 0.015 ----- 1.757 -1.100 0.230 RESID 9 (L): 0.778 0.215 ----- 1.153 1.186 0.342 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 7 Average Difference: 0.723 +/- 2.342 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 9 Average Difference: -0.026 +/- 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: 1.463 ppm Count: 8 Average Difference: -1.292 +/- 0.732 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 7 Average Difference: -0.157 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.289 ppm Count: 7 Average Difference: 0.016 +/- 0.312 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.971 -0.169 RESID 2 (N): CA 54.527 54.527 53.183 1.344 RESID 2 (N): CB 39.538 39.538 39.227 0.311 RESID 3 (H): N 119.480 119.480 122.479 -2.999 RESID 3 (H): HA 4.470 4.470 4.735 -0.265 RESID 3 (H): CA 58.801 58.801 56.227 2.574 RESID 3 (H): CB 29.593 29.593 31.272 -1.679 RESID 3 (H): H 8.468 8.468 8.522 -0.054 RESID 4 (W): N 120.668 120.668 122.419 -1.751 RESID 4 (W): HA 4.480 4.480 4.445 0.035 RESID 4 (W): CA 60.772 60.772 60.254 0.518 RESID 4 (W): CB 30.295 30.295 29.551 0.744 RESID 4 (W): H 8.045 8.045 8.671 -0.626 RESID 5 (A): N 123.184 123.184 121.052 2.132 RESID 5 (A): HA 4.163 4.163 4.285 -0.122 RESID 5 (A): CA 56.130 56.130 55.021 1.109 RESID 5 (A): CB 19.116 19.116 18.412 0.704 RESID 5 (A): H 8.024 8.024 8.446 -0.422 RESID 6 (V): N 117.130 117.130 118.208 -1.078 RESID 6 (V): HA 3.790 3.790 3.631 0.159 RESID 6 (V): CA 66.564 66.564 66.020 0.544 RESID 6 (V): CB 33.200 33.200 31.287 1.913 RESID 6 (V): H 7.741 7.741 8.044 -0.303 RESID 7 (G): N 106.931 106.931 106.317 0.614 RESID 7 (G): CA 47.124 47.124 46.968 0.156 RESID 7 (G): H 8.122 8.122 7.776 0.346 RESID 8 (H): N 115.776 115.776 119.716 -3.940 RESID 8 (H): HA 4.473 4.473 4.432 0.041 RESID 8 (H): CA 59.237 59.237 56.998 2.240 RESID 8 (H): CB 29.453 29.453 30.659 -1.206 RESID 8 (H): H 7.753 7.753 7.601 0.152 RESID 9 (L): N 120.807 120.807 119.945 0.862 RESID 9 (L): HA 4.329 4.329 4.030 0.299 RESID 9 (L): CA 57.601 57.601 57.373 0.228 RESID 9 (L): CB 43.567 43.567 42.379 1.188 RESID 9 (L): H 8.021 8.021 8.297 -0.276 N HA C CA CB H RESID 3 (H): -2.999 -0.265 ----- 2.574 -1.679 -0.054 RESID 4 (W): -1.751 0.035 ----- 0.518 0.744 -0.626 RESID 5 (A): 2.132 -0.122 ----- 1.109 0.704 -0.422 RESID 6 (V): -1.078 0.159 ----- 0.544 1.913 -0.303 RESID 7 (G): 0.614 ----- ----- 0.156 ----- 0.346 RESID 8 (H): -3.940 0.041 ----- 2.240 -1.206 0.152 RESID 9 (L): 0.862 0.299 ----- 0.228 1.188 -0.276 DATA CS_STAT_INFO N RMS: 2.217 ppm Count: 7 Average Difference: 0.880 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 9 Average Difference: -0.040 +/- 0.190 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: 1.384 ppm Count: 8 Average Difference: -1.089 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 7 Average Difference: -0.282 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 7 Average Difference: 0.169 +/- 0.338 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.648 0.154 RESID 2 (N): CA 54.527 54.527 52.583 1.944 RESID 2 (N): CB 39.538 39.538 39.766 -0.228 RESID 3 (H): N 119.480 119.480 122.041 -2.561 RESID 3 (H): HA 4.470 4.470 4.329 0.141 RESID 3 (H): CA 58.801 58.801 59.507 -0.706 RESID 3 (H): CB 29.593 29.593 30.090 -0.497 RESID 3 (H): H 8.468 8.468 8.847 -0.379 RESID 4 (W): N 120.668 120.668 120.465 0.203 RESID 4 (W): HA 4.480 4.480 4.593 -0.113 RESID 4 (W): CA 60.772 60.772 59.754 1.018 RESID 4 (W): CB 30.295 30.295 29.515 0.780 RESID 4 (W): H 8.045 8.045 8.133 -0.088 RESID 5 (A): N 123.184 123.184 121.798 1.386 RESID 5 (A): HA 4.163 4.163 4.266 -0.103 RESID 5 (A): CA 56.130 56.130 54.828 1.302 RESID 5 (A): CB 19.116 19.116 18.272 0.844 RESID 5 (A): H 8.024 8.024 8.498 -0.474 RESID 6 (V): N 117.130 117.130 118.164 -1.034 RESID 6 (V): HA 3.790 3.790 3.719 0.071 RESID 6 (V): CA 66.564 66.564 65.789 0.775 RESID 6 (V): CB 33.200 33.200 31.098 2.103 RESID 6 (V): H 7.741 7.741 8.153 -0.412 RESID 7 (G): N 106.931 106.931 107.657 -0.726 RESID 7 (G): CA 47.124 47.124 47.340 -0.216 RESID 7 (G): H 8.122 8.122 7.913 0.209 RESID 8 (H): N 115.776 115.776 118.493 -2.717 RESID 8 (H): HA 4.473 4.473 4.567 -0.094 RESID 8 (H): CA 59.237 59.237 57.410 1.827 RESID 8 (H): CB 29.453 29.453 30.363 -0.910 RESID 8 (H): H 7.753 7.753 7.784 -0.031 RESID 9 (L): N 120.807 120.807 119.864 0.943 RESID 9 (L): HA 4.329 4.329 4.204 0.125 RESID 9 (L): CA 57.601 57.601 55.912 1.689 RESID 9 (L): CB 43.567 43.567 42.281 1.286 RESID 9 (L): H 8.021 8.021 7.483 0.538 N HA C CA CB H RESID 3 (H): -2.561 0.141 ----- -0.706 -0.497 -0.379 RESID 4 (W): 0.203 -0.113 ----- 1.018 0.780 -0.088 RESID 5 (A): 1.386 -0.103 ----- 1.302 0.844 -0.474 RESID 6 (V): -1.034 0.071 ----- 0.775 2.103 -0.412 RESID 7 (G): -0.726 ----- ----- -0.216 ----- 0.209 RESID 8 (H): -2.717 -0.094 ----- 1.827 -0.910 -0.031 RESID 9 (L): 0.943 0.125 ----- 1.689 1.286 0.538 DATA CS_STAT_INFO N RMS: 1.621 ppm Count: 7 Average Difference: 0.644 +/- 1.607 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 9 Average Difference: -0.070 +/- 0.139 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: 1.315 ppm Count: 8 Average Difference: -0.954 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 7 Average Difference: -0.483 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 7 Average Difference: 0.091 +/- 0.370 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.802 4.802 4.920 -0.118 RESID 2 (N): CA 54.527 54.527 52.773 1.754 RESID 2 (N): CB 39.538 39.538 38.450 1.088 RESID 3 (H): N 119.480 119.480 120.877 -1.397 RESID 3 (H): HA 4.470 4.470 4.528 -0.058 RESID 3 (H): CA 58.801 58.801 58.810 -0.009 RESID 3 (H): CB 29.593 29.593 30.332 -0.739 RESID 3 (H): H 8.468 8.468 8.734 -0.266 RESID 4 (W): N 120.668 120.668 121.541 -0.873 RESID 4 (W): HA 4.480 4.480 4.312 0.168 RESID 4 (W): CA 60.772 60.772 60.092 0.680 RESID 4 (W): CB 30.295 30.295 29.277 1.018 RESID 4 (W): H 8.045 8.045 8.338 -0.293 RESID 5 (A): N 123.184 123.184 119.613 3.571 RESID 5 (A): HA 4.163 4.163 4.218 -0.055 RESID 5 (A): CA 56.130 56.130 54.635 1.495 RESID 5 (A): CB 19.116 19.116 18.233 0.883 RESID 5 (A): H 8.024 8.024 8.641 -0.617 RESID 6 (V): N 117.130 117.130 117.267 -0.137 RESID 6 (V): HA 3.790 3.790 3.850 -0.060 RESID 6 (V): CA 66.564 66.564 65.179 1.385 RESID 6 (V): CB 33.200 33.200 31.440 1.760 RESID 6 (V): H 7.741 7.741 7.703 0.038 RESID 7 (G): N 106.931 106.931 107.902 -0.971 RESID 7 (G): CA 47.124 47.124 47.213 -0.089 RESID 7 (G): H 8.122 8.122 7.911 0.211 RESID 8 (H): N 115.776 115.776 118.250 -2.474 RESID 8 (H): HA 4.473 4.473 4.429 0.044 RESID 8 (H): CA 59.237 59.237 56.793 2.444 RESID 8 (H): CB 29.453 29.453 30.235 -0.782 RESID 8 (H): H 7.753 7.753 7.852 -0.099 RESID 9 (L): N 120.807 120.807 120.078 0.729 RESID 9 (L): HA 4.329 4.329 4.195 0.134 RESID 9 (L): CA 57.601 57.601 56.825 0.777 RESID 9 (L): CB 43.567 43.567 42.631 0.936 RESID 9 (L): H 8.021 8.021 7.419 0.602 N HA C CA CB H RESID 3 (H): -1.397 -0.058 ----- -0.009 -0.739 -0.266 RESID 4 (W): -0.873 0.168 ----- 0.680 1.018 -0.293 RESID 5 (A): 3.571 -0.055 ----- 1.495 0.883 -0.617 RESID 6 (V): -0.137 -0.060 ----- 1.385 1.760 0.038 RESID 7 (G): -0.971 ----- ----- -0.089 ----- 0.211 RESID 8 (H): -2.474 0.044 ----- 2.444 -0.782 -0.099 RESID 9 (L): 0.729 0.134 ----- 0.777 0.936 0.602 DATA CS_STAT_INFO N RMS: 1.816 ppm Count: 7 Average Difference: 0.222 +/- 1.947 ppm DATA CS_STAT_INFO HA RMS: 0.126 ppm Count: 9 Average Difference: -0.048 +/- 0.124 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: 1.336 ppm Count: 8 Average Difference: -1.055 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 7 Average Difference: -0.595 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 7 Average Difference: 0.060 +/- 0.394 ppm