For BMRB entry 25519: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 121.079 -2.704 RESID 2 (N): HA 4.617 4.617 4.719 -0.102 RESID 2 (N): CA 53.095 53.095 52.479 0.616 RESID 2 (N): CB 38.985 38.985 39.219 -0.234 RESID 2 (N): H 8.681 8.681 8.193 0.488 RESID 3 (H): N 119.590 119.590 124.170 -4.580 RESID 3 (H): HA 4.607 4.607 4.691 -0.084 RESID 3 (H): CA 55.634 55.634 54.900 0.734 RESID 3 (H): CB 28.993 28.993 28.912 0.081 RESID 3 (H): H 8.584 8.584 8.453 0.131 RESID 4 (W): N 122.380 122.380 127.718 -5.338 RESID 4 (W): HA 4.667 4.667 4.405 0.262 RESID 4 (W): CA 57.176 57.176 58.545 -1.369 RESID 4 (W): CB 29.948 29.948 30.091 -0.143 RESID 4 (W): H 8.171 8.171 8.282 -0.111 RESID 5 (A): N 125.787 125.787 119.549 6.238 RESID 5 (A): HA 4.314 4.314 4.596 -0.282 RESID 5 (A): CA 52.236 52.236 51.629 0.607 RESID 5 (A): CB 19.605 19.605 19.744 -0.139 RESID 5 (A): H 8.271 8.271 8.096 0.175 RESID 6 (V): N 119.815 119.815 121.410 -1.595 RESID 6 (V): HA 3.990 3.990 3.860 0.130 RESID 6 (V): CA 62.944 62.944 63.777 -0.833 RESID 6 (V): CB 32.564 32.564 31.981 0.583 RESID 6 (V): H 8.133 8.133 8.512 -0.379 RESID 7 (G): N 112.470 112.470 106.644 5.826 RESID 7 (G): CA 45.117 45.117 44.947 0.170 RESID 7 (G): H 8.546 8.546 8.022 0.524 RESID 8 (H): N 118.586 118.586 120.224 -1.638 RESID 8 (H): HA 4.617 4.617 4.926 -0.309 RESID 8 (H): CA 55.447 55.447 55.599 -0.152 RESID 8 (H): CB 29.234 29.234 30.528 -1.294 RESID 8 (H): H 8.316 8.316 8.261 0.055 RESID 9 (L): N 123.950 123.950 122.232 1.718 RESID 9 (L): HA 4.290 4.290 4.594 -0.304 RESID 9 (L): CA 55.396 55.396 54.308 1.088 RESID 9 (L): CB 42.197 42.197 43.181 -0.984 RESID 9 (L): H 8.397 8.397 7.824 0.573 N HA C CA CB H RESID 3 (H): -4.580 -0.084 ----- 0.734 0.081 0.131 RESID 4 (W): -5.338 0.262 ----- -1.369 -0.143 -0.111 RESID 5 (A): 6.238 -0.282 ----- 0.607 -0.139 0.175 RESID 6 (V): -1.595 0.130 ----- -0.833 0.583 -0.379 RESID 7 (G): 5.826 ----- ----- 0.170 ----- 0.524 RESID 8 (H): -1.638 -0.309 ----- -0.152 -1.294 0.055 RESID 9 (L): 1.718 -0.304 ----- 1.088 -0.984 0.573 DATA CS_STAT_INFO N RMS: 4.151 ppm Count: 8 Average Difference: 0.259 +/- 4.428 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 9 Average Difference: 0.051 +/- 0.216 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: 0.798 ppm Count: 8 Average Difference: -0.108 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 0.664 ppm Count: 7 Average Difference: 0.304 +/- 0.637 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 8 Average Difference: -0.182 +/- 0.334 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 118.281 0.094 RESID 2 (N): HA 4.617 4.617 4.558 0.059 RESID 2 (N): CA 53.095 53.095 53.289 -0.194 RESID 2 (N): CB 38.985 38.985 38.960 0.025 RESID 2 (N): H 8.681 8.681 8.507 0.174 RESID 3 (H): N 119.590 119.590 118.724 0.866 RESID 3 (H): HA 4.607 4.607 4.711 -0.104 RESID 3 (H): CA 55.634 55.634 55.153 0.481 RESID 3 (H): CB 28.993 28.993 31.105 -2.112 RESID 3 (H): H 8.584 8.584 7.928 0.656 RESID 4 (W): N 122.380 122.380 127.263 -4.883 RESID 4 (W): HA 4.667 4.667 4.405 0.262 RESID 4 (W): CA 57.176 57.176 58.532 -1.356 RESID 4 (W): CB 29.948 29.948 29.908 0.040 RESID 4 (W): H 8.171 8.171 8.753 -0.582 RESID 5 (A): N 125.787 125.787 120.870 4.917 RESID 5 (A): HA 4.314 4.314 4.646 -0.332 RESID 5 (A): CA 52.236 52.236 51.604 0.632 RESID 5 (A): CB 19.605 19.605 19.828 -0.223 RESID 5 (A): H 8.271 8.271 8.008 0.263 RESID 6 (V): N 119.815 119.815 120.893 -1.078 RESID 6 (V): HA 3.990 3.990 3.735 0.255 RESID 6 (V): CA 62.944 62.944 63.959 -1.015 RESID 6 (V): CB 32.564 32.564 31.622 0.942 RESID 6 (V): H 8.133 8.133 8.699 -0.566 RESID 7 (G): N 112.470 112.470 106.492 5.978 RESID 7 (G): CA 45.117 45.117 45.054 0.063 RESID 7 (G): H 8.546 8.546 7.995 0.551 RESID 8 (H): N 118.586 118.586 122.822 -4.236 RESID 8 (H): HA 4.617 4.617 4.790 -0.173 RESID 8 (H): CA 55.447 55.447 54.837 0.610 RESID 8 (H): CB 29.234 29.234 28.730 0.504 RESID 8 (H): H 8.316 8.316 8.438 -0.122 RESID 9 (L): N 123.950 123.950 121.348 2.602 RESID 9 (L): HA 4.290 4.290 4.051 0.239 RESID 9 (L): CA 55.396 55.396 55.644 -0.248 RESID 9 (L): CB 42.197 42.197 41.134 1.063 RESID 9 (L): H 8.397 8.397 8.144 0.253 N HA C CA CB H RESID 3 (H): 0.866 -0.104 ----- 0.481 -2.112 0.656 RESID 4 (W): -4.883 0.262 ----- -1.356 0.040 -0.582 RESID 5 (A): 4.917 -0.332 ----- 0.632 -0.223 0.263 RESID 6 (V): -1.078 0.255 ----- -1.015 0.942 -0.566 RESID 7 (G): 5.978 ----- ----- 0.063 ----- 0.551 RESID 8 (H): -4.236 -0.173 ----- 0.610 0.504 -0.122 RESID 9 (L): 2.602 0.239 ----- -0.248 1.063 0.253 DATA CS_STAT_INFO N RMS: 3.715 ppm Count: 8 Average Difference: -0.533 +/- 3.930 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 9 Average Difference: -0.028 +/- 0.206 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: 0.705 ppm Count: 8 Average Difference: 0.128 +/- 0.741 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 7 Average Difference: -0.034 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 8 Average Difference: -0.078 +/- 0.466 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 116.090 2.285 RESID 2 (N): HA 4.617 4.617 4.676 -0.059 RESID 2 (N): CA 53.095 53.095 52.964 0.131 RESID 2 (N): CB 38.985 38.985 39.300 -0.315 RESID 2 (N): H 8.681 8.681 8.400 0.281 RESID 3 (H): N 119.590 119.590 116.472 3.118 RESID 3 (H): HA 4.607 4.607 4.729 -0.122 RESID 3 (H): CA 55.634 55.634 54.854 0.780 RESID 3 (H): CB 28.993 28.993 30.291 -1.298 RESID 3 (H): H 8.584 8.584 7.606 0.978 RESID 4 (W): N 122.380 122.380 125.663 -3.283 RESID 4 (W): HA 4.667 4.667 4.372 0.295 RESID 4 (W): CA 57.176 57.176 57.816 -0.640 RESID 4 (W): CB 29.948 29.948 29.934 0.014 RESID 4 (W): H 8.171 8.171 8.680 -0.509 RESID 5 (A): N 125.787 125.787 119.900 5.887 RESID 5 (A): HA 4.314 4.314 4.697 -0.383 RESID 5 (A): CA 52.236 52.236 51.867 0.369 RESID 5 (A): CB 19.605 19.605 19.506 0.099 RESID 5 (A): H 8.271 8.271 8.046 0.225 RESID 6 (V): N 119.815 119.815 122.828 -3.013 RESID 6 (V): HA 3.990 3.990 4.059 -0.069 RESID 6 (V): CA 62.944 62.944 63.726 -0.782 RESID 6 (V): CB 32.564 32.564 31.987 0.577 RESID 6 (V): H 8.133 8.133 8.752 -0.619 RESID 7 (G): N 112.470 112.470 107.723 4.747 RESID 7 (G): CA 45.117 45.117 44.754 0.363 RESID 7 (G): H 8.546 8.546 8.330 0.216 RESID 8 (H): N 118.586 118.586 118.308 0.278 RESID 8 (H): HA 4.617 4.617 4.779 -0.162 RESID 8 (H): CA 55.447 55.447 55.582 -0.135 RESID 8 (H): CB 29.234 29.234 30.413 -1.179 RESID 8 (H): H 8.316 8.316 8.263 0.053 RESID 9 (L): N 123.950 123.950 122.371 1.579 RESID 9 (L): HA 4.290 4.290 4.691 -0.401 RESID 9 (L): CA 55.396 55.396 54.596 0.800 RESID 9 (L): CB 42.197 42.197 41.812 0.385 RESID 9 (L): H 8.397 8.397 7.973 0.424 N HA C CA CB H RESID 3 (H): 3.118 -0.122 ----- 0.780 -1.298 0.978 RESID 4 (W): -3.283 0.295 ----- -0.640 0.014 -0.509 RESID 5 (A): 5.887 -0.383 ----- 0.369 0.099 0.225 RESID 6 (V): -3.013 -0.069 ----- -0.782 0.577 -0.619 RESID 7 (G): 4.747 ----- ----- 0.363 ----- 0.216 RESID 8 (H): 0.278 -0.162 ----- -0.135 -1.179 0.053 RESID 9 (L): 1.579 -0.401 ----- 0.800 0.385 0.424 DATA CS_STAT_INFO N RMS: 3.438 ppm Count: 8 Average Difference: -1.450 +/- 3.333 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 9 Average Difference: 0.054 +/- 0.251 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: 0.567 ppm Count: 8 Average Difference: -0.111 +/- 0.595 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 7 Average Difference: 0.245 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 8 Average Difference: -0.131 +/- 0.510 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 119.672 -1.297 RESID 2 (N): HA 4.617 4.617 4.790 -0.173 RESID 2 (N): CA 53.095 53.095 52.075 1.020 RESID 2 (N): CB 38.985 38.985 39.416 -0.431 RESID 2 (N): H 8.681 8.681 8.570 0.111 RESID 3 (H): N 119.590 119.590 117.135 2.455 RESID 3 (H): HA 4.607 4.607 4.799 -0.192 RESID 3 (H): CA 55.634 55.634 55.075 0.559 RESID 3 (H): CB 28.993 28.993 28.724 0.269 RESID 3 (H): H 8.584 8.584 8.132 0.452 RESID 4 (W): N 122.380 122.380 124.074 -1.694 RESID 4 (W): HA 4.667 4.667 4.470 0.197 RESID 4 (W): CA 57.176 57.176 58.075 -0.899 RESID 4 (W): CB 29.948 29.948 30.119 -0.171 RESID 4 (W): H 8.171 8.171 8.109 0.062 RESID 5 (A): N 125.787 125.787 120.400 5.387 RESID 5 (A): HA 4.314 4.314 4.656 -0.342 RESID 5 (A): CA 52.236 52.236 51.849 0.387 RESID 5 (A): CB 19.605 19.605 19.614 -0.009 RESID 5 (A): H 8.271 8.271 8.167 0.104 RESID 6 (V): N 119.815 119.815 122.630 -2.815 RESID 6 (V): HA 3.990 3.990 3.841 0.149 RESID 6 (V): CA 62.944 62.944 64.536 -1.592 RESID 6 (V): CB 32.564 32.564 32.126 0.438 RESID 6 (V): H 8.133 8.133 8.679 -0.546 RESID 7 (G): N 112.470 112.470 107.131 5.339 RESID 7 (G): CA 45.117 45.117 44.761 0.356 RESID 7 (G): H 8.546 8.546 8.198 0.348 RESID 8 (H): N 118.586 118.586 122.206 -3.620 RESID 8 (H): HA 4.617 4.617 4.614 0.003 RESID 8 (H): CA 55.447 55.447 55.977 -0.530 RESID 8 (H): CB 29.234 29.234 28.182 1.052 RESID 8 (H): H 8.316 8.316 8.520 -0.204 RESID 9 (L): N 123.950 123.950 123.463 0.487 RESID 9 (L): HA 4.290 4.290 4.604 -0.314 RESID 9 (L): CA 55.396 55.396 54.299 1.097 RESID 9 (L): CB 42.197 42.197 43.300 -1.103 RESID 9 (L): H 8.397 8.397 7.835 0.562 N HA C CA CB H RESID 3 (H): 2.455 -0.192 ----- 0.559 0.269 0.452 RESID 4 (W): -1.694 0.197 ----- -0.899 -0.171 0.062 RESID 5 (A): 5.387 -0.342 ----- 0.387 -0.009 0.104 RESID 6 (V): -2.815 0.149 ----- -1.592 0.438 -0.546 RESID 7 (G): 5.339 ----- ----- 0.356 ----- 0.348 RESID 8 (H): -3.620 0.003 ----- -0.530 1.052 -0.204 RESID 9 (L): 0.487 -0.314 ----- 1.097 -1.103 0.562 DATA CS_STAT_INFO N RMS: 3.342 ppm Count: 8 Average Difference: -0.530 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 9 Average Difference: 0.045 +/- 0.212 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: 0.898 ppm Count: 8 Average Difference: -0.050 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.633 ppm Count: 7 Average Difference: -0.006 +/- 0.684 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 8 Average Difference: -0.111 +/- 0.360 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 121.391 -3.016 RESID 2 (N): HA 4.617 4.617 4.680 -0.063 RESID 2 (N): CA 53.095 53.095 52.718 0.378 RESID 2 (N): CB 38.985 38.985 37.495 1.490 RESID 2 (N): H 8.681 8.681 8.361 0.320 RESID 3 (H): N 119.590 119.590 120.325 -0.735 RESID 3 (H): HA 4.607 4.607 4.764 -0.157 RESID 3 (H): CA 55.634 55.634 55.149 0.485 RESID 3 (H): CB 28.993 28.993 29.547 -0.554 RESID 3 (H): H 8.584 8.584 7.971 0.613 RESID 4 (W): N 122.380 122.380 123.587 -1.207 RESID 4 (W): HA 4.667 4.667 4.456 0.211 RESID 4 (W): CA 57.176 57.176 58.015 -0.839 RESID 4 (W): CB 29.948 29.948 29.775 0.173 RESID 4 (W): H 8.171 8.171 8.175 -0.004 RESID 5 (A): N 125.787 125.787 121.744 4.043 RESID 5 (A): HA 4.314 4.314 4.680 -0.366 RESID 5 (A): CA 52.236 52.236 51.725 0.511 RESID 5 (A): CB 19.605 19.605 19.327 0.278 RESID 5 (A): H 8.271 8.271 8.067 0.204 RESID 6 (V): N 119.815 119.815 122.580 -2.765 RESID 6 (V): HA 3.990 3.990 3.857 0.133 RESID 6 (V): CA 62.944 62.944 64.460 -1.516 RESID 6 (V): CB 32.564 32.564 32.147 0.417 RESID 6 (V): H 8.133 8.133 8.688 -0.555 RESID 7 (G): N 112.470 112.470 106.664 5.806 RESID 7 (G): CA 45.117 45.117 44.744 0.373 RESID 7 (G): H 8.546 8.546 8.175 0.371 RESID 8 (H): N 118.586 118.586 119.845 -1.259 RESID 8 (H): HA 4.617 4.617 4.970 -0.353 RESID 8 (H): CA 55.447 55.447 55.602 -0.156 RESID 8 (H): CB 29.234 29.234 29.624 -0.390 RESID 8 (H): H 8.316 8.316 8.223 0.093 RESID 9 (L): N 123.950 123.950 119.905 4.045 RESID 9 (L): HA 4.290 4.290 4.521 -0.231 RESID 9 (L): CA 55.396 55.396 55.168 0.228 RESID 9 (L): CB 42.197 42.197 42.774 -0.577 RESID 9 (L): H 8.397 8.397 8.216 0.181 N HA C CA CB H RESID 3 (H): -0.735 -0.157 ----- 0.485 -0.554 0.613 RESID 4 (W): -1.207 0.211 ----- -0.839 0.173 -0.004 RESID 5 (A): 4.043 -0.366 ----- 0.511 0.278 0.204 RESID 6 (V): -2.765 0.133 ----- -1.516 0.417 -0.555 RESID 7 (G): 5.806 ----- ----- 0.373 ----- 0.371 RESID 8 (H): -1.259 -0.353 ----- -0.156 -0.390 0.093 RESID 9 (L): 4.045 -0.231 ----- 0.228 -0.577 0.181 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 8 Average Difference: -0.614 +/- 3.458 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 9 Average Difference: 0.069 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 8 Average Difference: 0.067 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 0.686 ppm Count: 7 Average Difference: -0.119 +/- 0.730 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 8 Average Difference: -0.153 +/- 0.342 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 121.486 -3.111 RESID 2 (N): HA 4.617 4.617 4.772 -0.155 RESID 2 (N): CA 53.095 53.095 53.016 0.079 RESID 2 (N): CB 38.985 38.985 37.647 1.339 RESID 2 (N): H 8.681 8.681 8.411 0.270 RESID 3 (H): N 119.590 119.590 117.853 1.737 RESID 3 (H): HA 4.607 4.607 4.302 0.305 RESID 3 (H): CA 55.634 55.634 56.910 -1.276 RESID 3 (H): CB 28.993 28.993 27.464 1.529 RESID 3 (H): H 8.584 8.584 8.385 0.199 RESID 4 (W): N 122.380 122.380 120.761 1.619 RESID 4 (W): HA 4.667 4.667 4.397 0.270 RESID 4 (W): CA 57.176 57.176 58.843 -1.667 RESID 4 (W): CB 29.948 29.948 30.087 -0.139 RESID 4 (W): H 8.171 8.171 8.018 0.153 RESID 5 (A): N 125.787 125.787 119.384 6.403 RESID 5 (A): HA 4.314 4.314 4.679 -0.365 RESID 5 (A): CA 52.236 52.236 51.852 0.384 RESID 5 (A): CB 19.605 19.605 19.138 0.467 RESID 5 (A): H 8.271 8.271 7.980 0.291 RESID 6 (V): N 119.815 119.815 122.741 -2.926 RESID 6 (V): HA 3.990 3.990 4.218 -0.228 RESID 6 (V): CA 62.944 62.944 62.838 0.106 RESID 6 (V): CB 32.564 32.564 32.400 0.164 RESID 6 (V): H 8.133 8.133 8.684 -0.550 RESID 7 (G): N 112.470 112.470 107.538 4.932 RESID 7 (G): CA 45.117 45.117 44.593 0.524 RESID 7 (G): H 8.546 8.546 8.155 0.391 RESID 8 (H): N 118.586 118.586 120.562 -1.976 RESID 8 (H): HA 4.617 4.617 4.841 -0.224 RESID 8 (H): CA 55.447 55.447 55.406 0.041 RESID 8 (H): CB 29.234 29.234 29.084 0.150 RESID 8 (H): H 8.316 8.316 8.420 -0.104 RESID 9 (L): N 123.950 123.950 120.627 3.323 RESID 9 (L): HA 4.290 4.290 4.723 -0.433 RESID 9 (L): CA 55.396 55.396 53.758 1.638 RESID 9 (L): CB 42.197 42.197 43.500 -1.303 RESID 9 (L): H 8.397 8.397 7.703 0.694 N HA C CA CB H RESID 3 (H): 1.737 0.305 ----- -1.276 1.529 0.199 RESID 4 (W): 1.619 0.270 ----- -1.667 -0.139 0.153 RESID 5 (A): 6.403 -0.365 ----- 0.384 0.467 0.291 RESID 6 (V): -2.926 -0.228 ----- 0.106 0.164 -0.550 RESID 7 (G): 4.932 ----- ----- 0.524 ----- 0.391 RESID 8 (H): -1.976 -0.224 ----- 0.041 0.150 -0.104 RESID 9 (L): 3.323 -0.433 ----- 1.638 -1.303 0.694 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 8 Average Difference: -1.250 +/- 3.618 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 9 Average Difference: 0.049 +/- 0.289 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: 0.970 ppm Count: 8 Average Difference: 0.021 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 7 Average Difference: -0.315 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 8 Average Difference: -0.168 +/- 0.367 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 119.080 -0.705 RESID 2 (N): HA 4.617 4.617 4.703 -0.086 RESID 2 (N): CA 53.095 53.095 53.322 -0.227 RESID 2 (N): CB 38.985 38.985 38.548 0.437 RESID 2 (N): H 8.681 8.681 8.290 0.391 RESID 3 (H): N 119.590 119.590 119.850 -0.260 RESID 3 (H): HA 4.607 4.607 4.473 0.134 RESID 3 (H): CA 55.634 55.634 55.484 0.150 RESID 3 (H): CB 28.993 28.993 28.693 0.300 RESID 3 (H): H 8.584 8.584 8.232 0.352 RESID 4 (W): N 122.380 122.380 126.909 -4.529 RESID 4 (W): HA 4.667 4.667 4.461 0.206 RESID 4 (W): CA 57.176 57.176 58.459 -1.283 RESID 4 (W): CB 29.948 29.948 30.126 -0.178 RESID 4 (W): H 8.171 8.171 7.890 0.281 RESID 5 (A): N 125.787 125.787 119.959 5.828 RESID 5 (A): HA 4.314 4.314 4.649 -0.335 RESID 5 (A): CA 52.236 52.236 51.613 0.623 RESID 5 (A): CB 19.605 19.605 18.810 0.795 RESID 5 (A): H 8.271 8.271 8.161 0.110 RESID 6 (V): N 119.815 119.815 123.082 -3.267 RESID 6 (V): HA 3.990 3.990 3.695 0.295 RESID 6 (V): CA 62.944 62.944 63.931 -0.987 RESID 6 (V): CB 32.564 32.564 32.162 0.402 RESID 6 (V): H 8.133 8.133 8.846 -0.713 RESID 7 (G): N 112.470 112.470 108.070 4.400 RESID 7 (G): CA 45.117 45.117 45.184 -0.067 RESID 7 (G): H 8.546 8.546 8.111 0.435 RESID 8 (H): N 118.586 118.586 119.377 -0.791 RESID 8 (H): HA 4.617 4.617 4.817 -0.200 RESID 8 (H): CA 55.447 55.447 55.111 0.336 RESID 8 (H): CB 29.234 29.234 29.905 -0.671 RESID 8 (H): H 8.316 8.316 8.052 0.265 RESID 9 (L): N 123.950 123.950 123.882 0.068 RESID 9 (L): HA 4.290 4.290 4.336 -0.046 RESID 9 (L): CA 55.396 55.396 54.344 1.052 RESID 9 (L): CB 42.197 42.197 42.058 0.139 RESID 9 (L): H 8.397 8.397 7.662 0.735 N HA C CA CB H RESID 3 (H): -0.260 0.134 ----- 0.150 0.300 0.352 RESID 4 (W): -4.529 0.206 ----- -1.283 -0.178 0.281 RESID 5 (A): 5.828 -0.335 ----- 0.623 0.795 0.110 RESID 6 (V): -3.267 0.295 ----- -0.987 0.402 -0.713 RESID 7 (G): 4.400 ----- ----- -0.067 ----- 0.435 RESID 8 (H): -0.791 -0.200 ----- 0.336 -0.671 0.265 RESID 9 (L): 0.068 -0.046 ----- 1.052 0.139 0.735 DATA CS_STAT_INFO N RMS: 3.273 ppm Count: 8 Average Difference: -0.093 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 9 Average Difference: -0.015 +/- 0.201 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: 0.734 ppm Count: 8 Average Difference: 0.050 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.474 ppm Count: 7 Average Difference: -0.175 +/- 0.476 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 8 Average Difference: -0.232 +/- 0.422 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 115.581 2.794 RESID 2 (N): HA 4.617 4.617 4.505 0.112 RESID 2 (N): CA 53.095 53.095 53.506 -0.411 RESID 2 (N): CB 38.985 38.985 38.750 0.235 RESID 2 (N): H 8.681 8.681 8.292 0.389 RESID 3 (H): N 119.590 119.590 119.508 0.082 RESID 3 (H): HA 4.607 4.607 4.425 0.182 RESID 3 (H): CA 55.634 55.634 55.587 0.047 RESID 3 (H): CB 28.993 28.993 29.430 -0.437 RESID 3 (H): H 8.584 8.584 7.966 0.618 RESID 4 (W): N 122.380 122.380 128.074 -5.694 RESID 4 (W): HA 4.667 4.667 4.348 0.319 RESID 4 (W): CA 57.176 57.176 58.978 -1.802 RESID 4 (W): CB 29.948 29.948 29.788 0.161 RESID 4 (W): H 8.171 8.171 8.239 -0.068 RESID 5 (A): N 125.787 125.787 119.544 6.243 RESID 5 (A): HA 4.314 4.314 4.602 -0.288 RESID 5 (A): CA 52.236 52.236 51.567 0.669 RESID 5 (A): CB 19.605 19.605 18.591 1.014 RESID 5 (A): H 8.271 8.271 7.977 0.294 RESID 6 (V): N 119.815 119.815 121.120 -1.305 RESID 6 (V): HA 3.990 3.990 3.747 0.243 RESID 6 (V): CA 62.944 62.944 64.230 -1.286 RESID 6 (V): CB 32.564 32.564 32.145 0.419 RESID 6 (V): H 8.133 8.133 8.847 -0.714 RESID 7 (G): N 112.470 112.470 105.809 6.661 RESID 7 (G): CA 45.117 45.117 44.914 0.203 RESID 7 (G): H 8.546 8.546 7.935 0.611 RESID 8 (H): N 118.586 118.586 123.703 -5.117 RESID 8 (H): HA 4.617 4.617 4.830 -0.213 RESID 8 (H): CA 55.447 55.447 54.541 0.906 RESID 8 (H): CB 29.234 29.234 28.708 0.526 RESID 8 (H): H 8.316 8.316 8.524 -0.208 RESID 9 (L): N 123.950 123.950 119.037 4.913 RESID 9 (L): HA 4.290 4.290 4.305 -0.015 RESID 9 (L): CA 55.396 55.396 55.308 0.088 RESID 9 (L): CB 42.197 42.197 42.160 0.037 RESID 9 (L): H 8.397 8.397 7.516 0.881 N HA C CA CB H RESID 3 (H): 0.082 0.182 ----- 0.047 -0.437 0.618 RESID 4 (W): -5.694 0.319 ----- -1.802 0.161 -0.068 RESID 5 (A): 6.243 -0.288 ----- 0.669 1.014 0.294 RESID 6 (V): -1.305 0.243 ----- -1.286 0.419 -0.714 RESID 7 (G): 6.661 ----- ----- 0.203 ----- 0.611 RESID 8 (H): -5.117 -0.213 ----- 0.906 0.526 -0.208 RESID 9 (L): 4.913 -0.015 ----- 0.088 0.037 0.881 DATA CS_STAT_INFO N RMS: 4.685 ppm Count: 8 Average Difference: -1.072 +/- 4.876 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 9 Average Difference: -0.074 +/- 0.206 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: 0.894 ppm Count: 8 Average Difference: 0.198 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.500 ppm Count: 7 Average Difference: -0.279 +/- 0.449 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 8 Average Difference: -0.225 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 118.770 -0.395 RESID 2 (N): HA 4.617 4.617 4.695 -0.078 RESID 2 (N): CA 53.095 53.095 52.763 0.332 RESID 2 (N): CB 38.985 38.985 38.367 0.618 RESID 2 (N): H 8.681 8.681 8.335 0.346 RESID 3 (H): N 119.590 119.590 119.698 -0.108 RESID 3 (H): HA 4.607 4.607 4.575 0.032 RESID 3 (H): CA 55.634 55.634 55.324 0.310 RESID 3 (H): CB 28.993 28.993 30.691 -1.698 RESID 3 (H): H 8.584 8.584 8.034 0.550 RESID 4 (W): N 122.380 122.380 124.572 -2.192 RESID 4 (W): HA 4.667 4.667 4.524 0.143 RESID 4 (W): CA 57.176 57.176 58.031 -0.855 RESID 4 (W): CB 29.948 29.948 29.980 -0.032 RESID 4 (W): H 8.171 8.171 8.491 -0.320 RESID 5 (A): N 125.787 125.787 121.806 3.981 RESID 5 (A): HA 4.314 4.314 4.648 -0.334 RESID 5 (A): CA 52.236 52.236 51.475 0.761 RESID 5 (A): CB 19.605 19.605 18.806 0.799 RESID 5 (A): H 8.271 8.271 8.075 0.196 RESID 6 (V): N 119.815 119.815 121.742 -1.927 RESID 6 (V): HA 3.990 3.990 3.879 0.111 RESID 6 (V): CA 62.944 62.944 64.162 -1.218 RESID 6 (V): CB 32.564 32.564 32.134 0.430 RESID 6 (V): H 8.133 8.133 8.524 -0.391 RESID 7 (G): N 112.470 112.470 105.645 6.825 RESID 7 (G): CA 45.117 45.117 44.766 0.351 RESID 7 (G): H 8.546 8.546 7.916 0.630 RESID 8 (H): N 118.586 118.586 118.693 -0.107 RESID 8 (H): HA 4.617 4.617 4.845 -0.228 RESID 8 (H): CA 55.447 55.447 55.524 -0.077 RESID 8 (H): CB 29.234 29.234 30.490 -1.256 RESID 8 (H): H 8.316 8.316 8.139 0.177 RESID 9 (L): N 123.950 123.950 122.864 1.086 RESID 9 (L): HA 4.290 4.290 4.503 -0.213 RESID 9 (L): CA 55.396 55.396 54.990 0.406 RESID 9 (L): CB 42.197 42.197 42.824 -0.627 RESID 9 (L): H 8.397 8.397 7.799 0.598 N HA C CA CB H RESID 3 (H): -0.108 0.032 ----- 0.310 -1.698 0.550 RESID 4 (W): -2.192 0.143 ----- -0.855 -0.032 -0.320 RESID 5 (A): 3.981 -0.334 ----- 0.761 0.799 0.196 RESID 6 (V): -1.927 0.111 ----- -1.218 0.430 -0.391 RESID 7 (G): 6.825 ----- ----- 0.351 ----- 0.630 RESID 8 (H): -0.107 -0.228 ----- -0.077 -1.256 0.177 RESID 9 (L): 1.086 -0.213 ----- 0.406 -0.627 0.598 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 8 Average Difference: -0.895 +/- 3.068 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 9 Average Difference: 0.051 +/- 0.170 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: 0.642 ppm Count: 8 Average Difference: -0.001 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 7 Average Difference: 0.253 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 8 Average Difference: -0.223 +/- 0.397 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 117.143 1.232 RESID 2 (N): HA 4.617 4.617 4.603 0.014 RESID 2 (N): CA 53.095 53.095 52.956 0.139 RESID 2 (N): CB 38.985 38.985 38.690 0.295 RESID 2 (N): H 8.681 8.681 8.413 0.268 RESID 3 (H): N 119.590 119.590 118.788 0.802 RESID 3 (H): HA 4.607 4.607 4.656 -0.049 RESID 3 (H): CA 55.634 55.634 55.441 0.193 RESID 3 (H): CB 28.993 28.993 30.245 -1.252 RESID 3 (H): H 8.584 8.584 8.216 0.368 RESID 4 (W): N 122.380 122.380 125.499 -3.119 RESID 4 (W): HA 4.667 4.667 4.447 0.220 RESID 4 (W): CA 57.176 57.176 58.111 -0.935 RESID 4 (W): CB 29.948 29.948 30.078 -0.129 RESID 4 (W): H 8.171 8.171 8.589 -0.418 RESID 5 (A): N 125.787 125.787 121.113 4.674 RESID 5 (A): HA 4.314 4.314 4.636 -0.322 RESID 5 (A): CA 52.236 52.236 51.558 0.678 RESID 5 (A): CB 19.605 19.605 19.186 0.419 RESID 5 (A): H 8.271 8.271 7.956 0.315 RESID 6 (V): N 119.815 119.815 121.706 -1.891 RESID 6 (V): HA 3.990 3.990 3.681 0.309 RESID 6 (V): CA 62.944 62.944 64.119 -1.175 RESID 6 (V): CB 32.564 32.564 31.699 0.865 RESID 6 (V): H 8.133 8.133 8.591 -0.458 RESID 7 (G): N 112.470 112.470 106.183 6.287 RESID 7 (G): CA 45.117 45.117 44.906 0.212 RESID 7 (G): H 8.546 8.546 8.137 0.409 RESID 8 (H): N 118.586 118.586 123.028 -4.442 RESID 8 (H): HA 4.617 4.617 4.891 -0.274 RESID 8 (H): CA 55.447 55.447 54.634 0.813 RESID 8 (H): CB 29.234 29.234 28.406 0.828 RESID 8 (H): H 8.316 8.316 8.537 -0.221 RESID 9 (L): N 123.950 123.950 123.680 0.270 RESID 9 (L): HA 4.290 4.290 4.166 0.124 RESID 9 (L): CA 55.396 55.396 55.078 0.318 RESID 9 (L): CB 42.197 42.197 42.214 -0.017 RESID 9 (L): H 8.397 8.397 8.189 0.208 N HA C CA CB H RESID 3 (H): 0.802 -0.049 ----- 0.193 -1.252 0.368 RESID 4 (W): -3.119 0.220 ----- -0.935 -0.129 -0.418 RESID 5 (A): 4.674 -0.322 ----- 0.678 0.419 0.315 RESID 6 (V): -1.891 0.309 ----- -1.175 0.865 -0.458 RESID 7 (G): 6.287 ----- ----- 0.212 ----- 0.409 RESID 8 (H): -4.442 -0.274 ----- 0.813 0.828 -0.221 RESID 9 (L): 0.270 0.124 ----- 0.318 -0.017 0.208 DATA CS_STAT_INFO N RMS: 3.476 ppm Count: 8 Average Difference: -0.477 +/- 3.681 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 9 Average Difference: -0.021 +/- 0.210 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: 0.669 ppm Count: 8 Average Difference: -0.030 +/- 0.714 ppm DATA CS_STAT_INFO CB RMS: 0.684 ppm Count: 7 Average Difference: -0.144 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 8 Average Difference: -0.059 +/- 0.363 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 119.625 -1.250 RESID 2 (N): HA 4.617 4.617 4.299 0.318 RESID 2 (N): CA 53.095 53.095 53.875 -0.780 RESID 2 (N): CB 38.985 38.985 38.673 0.312 RESID 2 (N): H 8.681 8.681 8.526 0.155 RESID 3 (H): N 119.590 119.590 116.894 2.696 RESID 3 (H): HA 4.607 4.607 4.702 -0.095 RESID 3 (H): CA 55.634 55.634 55.426 0.208 RESID 3 (H): CB 28.993 28.993 31.170 -2.177 RESID 3 (H): H 8.584 8.584 7.655 0.929 RESID 4 (W): N 122.380 122.380 126.493 -4.113 RESID 4 (W): HA 4.667 4.667 4.483 0.184 RESID 4 (W): CA 57.176 57.176 58.164 -0.988 RESID 4 (W): CB 29.948 29.948 29.981 -0.033 RESID 4 (W): H 8.171 8.171 8.611 -0.440 RESID 5 (A): N 125.787 125.787 121.732 4.055 RESID 5 (A): HA 4.314 4.314 4.611 -0.297 RESID 5 (A): CA 52.236 52.236 51.417 0.819 RESID 5 (A): CB 19.605 19.605 18.745 0.860 RESID 5 (A): H 8.271 8.271 8.181 0.090 RESID 6 (V): N 119.815 119.815 121.714 -1.899 RESID 6 (V): HA 3.990 3.990 3.621 0.369 RESID 6 (V): CA 62.944 62.944 64.000 -1.056 RESID 6 (V): CB 32.564 32.564 31.872 0.692 RESID 6 (V): H 8.133 8.133 8.774 -0.641 RESID 7 (G): N 112.470 112.470 106.441 6.029 RESID 7 (G): CA 45.117 45.117 44.837 0.280 RESID 7 (G): H 8.546 8.546 7.790 0.756 RESID 8 (H): N 118.586 118.586 122.379 -3.793 RESID 8 (H): HA 4.617 4.617 4.984 -0.367 RESID 8 (H): CA 55.447 55.447 55.202 0.245 RESID 8 (H): CB 29.234 29.234 27.922 1.312 RESID 8 (H): H 8.316 8.316 8.259 0.057 RESID 9 (L): N 123.950 123.950 120.613 3.337 RESID 9 (L): HA 4.290 4.290 4.448 -0.158 RESID 9 (L): CA 55.396 55.396 54.898 0.498 RESID 9 (L): CB 42.197 42.197 42.680 -0.483 RESID 9 (L): H 8.397 8.397 8.043 0.354 N HA C CA CB H RESID 3 (H): 2.696 -0.095 ----- 0.208 -2.177 0.929 RESID 4 (W): -4.113 0.184 ----- -0.988 -0.033 -0.440 RESID 5 (A): 4.055 -0.297 ----- 0.819 0.860 0.090 RESID 6 (V): -1.899 0.369 ----- -1.056 0.692 -0.641 RESID 7 (G): 6.029 ----- ----- 0.280 ----- 0.756 RESID 8 (H): -3.793 -0.367 ----- 0.245 1.312 0.057 RESID 9 (L): 3.337 -0.158 ----- 0.498 -0.483 0.354 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 8 Average Difference: -0.633 +/- 3.863 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 9 Average Difference: -0.050 +/- 0.280 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: 0.689 ppm Count: 8 Average Difference: 0.097 +/- 0.729 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 7 Average Difference: -0.069 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 8 Average Difference: -0.158 +/- 0.535 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 122.193 -3.818 RESID 2 (N): HA 4.617 4.617 4.840 -0.223 RESID 2 (N): CA 53.095 53.095 53.183 -0.088 RESID 2 (N): CB 38.985 38.985 38.382 0.603 RESID 2 (N): H 8.681 8.681 8.341 0.340 RESID 3 (H): N 119.590 119.590 119.599 -0.009 RESID 3 (H): HA 4.607 4.607 4.532 0.075 RESID 3 (H): CA 55.634 55.634 56.848 -1.214 RESID 3 (H): CB 28.993 28.993 30.965 -1.972 RESID 3 (H): H 8.584 8.584 8.442 0.142 RESID 4 (W): N 122.380 122.380 124.582 -2.202 RESID 4 (W): HA 4.667 4.667 4.589 0.078 RESID 4 (W): CA 57.176 57.176 57.885 -0.709 RESID 4 (W): CB 29.948 29.948 30.495 -0.548 RESID 4 (W): H 8.171 8.171 8.359 -0.188 RESID 5 (A): N 125.787 125.787 123.024 2.763 RESID 5 (A): HA 4.314 4.314 4.787 -0.473 RESID 5 (A): CA 52.236 52.236 51.804 0.432 RESID 5 (A): CB 19.605 19.605 19.368 0.237 RESID 5 (A): H 8.271 8.271 8.058 0.213 RESID 6 (V): N 119.815 119.815 122.885 -3.070 RESID 6 (V): HA 3.990 3.990 4.196 -0.206 RESID 6 (V): CA 62.944 62.944 63.346 -0.402 RESID 6 (V): CB 32.564 32.564 32.253 0.311 RESID 6 (V): H 8.133 8.133 8.698 -0.565 RESID 7 (G): N 112.470 112.470 108.280 4.190 RESID 7 (G): CA 45.117 45.117 44.927 0.190 RESID 7 (G): H 8.546 8.546 8.293 0.253 RESID 8 (H): N 118.586 118.586 121.375 -2.789 RESID 8 (H): HA 4.617 4.617 4.851 -0.234 RESID 8 (H): CA 55.447 55.447 55.130 0.317 RESID 8 (H): CB 29.234 29.234 28.611 0.623 RESID 8 (H): H 8.316 8.316 8.374 -0.058 RESID 9 (L): N 123.950 123.950 123.016 0.934 RESID 9 (L): HA 4.290 4.290 4.568 -0.278 RESID 9 (L): CA 55.396 55.396 54.307 1.089 RESID 9 (L): CB 42.197 42.197 43.755 -1.558 RESID 9 (L): H 8.397 8.397 7.654 0.743 N HA C CA CB H RESID 3 (H): -0.009 0.075 ----- -1.214 -1.972 0.142 RESID 4 (W): -2.202 0.078 ----- -0.709 -0.548 -0.188 RESID 5 (A): 2.763 -0.473 ----- 0.432 0.237 0.213 RESID 6 (V): -3.070 -0.206 ----- -0.402 0.311 -0.565 RESID 7 (G): 4.190 ----- ----- 0.190 ----- 0.253 RESID 8 (H): -2.789 -0.234 ----- 0.317 0.623 -0.058 RESID 9 (L): 0.934 -0.278 ----- 1.089 -1.558 0.743 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 8 Average Difference: 0.500 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 9 Average Difference: 0.098 +/- 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: 0.676 ppm Count: 8 Average Difference: 0.048 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 7 Average Difference: 0.329 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 8 Average Difference: -0.110 +/- 0.389 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 121.333 -2.958 RESID 2 (N): HA 4.617 4.617 4.950 -0.333 RESID 2 (N): CA 53.095 53.095 52.556 0.539 RESID 2 (N): CB 38.985 38.985 39.883 -0.898 RESID 2 (N): H 8.681 8.681 8.330 0.351 RESID 3 (H): N 119.590 119.590 121.946 -2.356 RESID 3 (H): HA 4.607 4.607 4.732 -0.125 RESID 3 (H): CA 55.634 55.634 55.495 0.139 RESID 3 (H): CB 28.993 28.993 30.613 -1.619 RESID 3 (H): H 8.584 8.584 8.637 -0.053 RESID 4 (W): N 122.380 122.380 127.071 -4.691 RESID 4 (W): HA 4.667 4.667 4.427 0.240 RESID 4 (W): CA 57.176 57.176 58.427 -1.251 RESID 4 (W): CB 29.948 29.948 29.968 -0.020 RESID 4 (W): H 8.171 8.171 8.471 -0.300 RESID 5 (A): N 125.787 125.787 119.863 5.924 RESID 5 (A): HA 4.314 4.314 4.542 -0.228 RESID 5 (A): CA 52.236 52.236 51.194 1.042 RESID 5 (A): CB 19.605 19.605 19.180 0.425 RESID 5 (A): H 8.271 8.271 7.964 0.307 RESID 6 (V): N 119.815 119.815 121.253 -1.438 RESID 6 (V): HA 3.990 3.990 3.738 0.252 RESID 6 (V): CA 62.944 62.944 64.398 -1.454 RESID 6 (V): CB 32.564 32.564 31.922 0.642 RESID 6 (V): H 8.133 8.133 8.711 -0.578 RESID 7 (G): N 112.470 112.470 106.783 5.687 RESID 7 (G): CA 45.117 45.117 45.126 -0.009 RESID 7 (G): H 8.546 8.546 8.239 0.307 RESID 8 (H): N 118.586 118.586 119.448 -0.862 RESID 8 (H): HA 4.617 4.617 4.810 -0.193 RESID 8 (H): CA 55.447 55.447 55.285 0.162 RESID 8 (H): CB 29.234 29.234 29.478 -0.244 RESID 8 (H): H 8.316 8.316 8.156 0.160 RESID 9 (L): N 123.950 123.950 122.964 0.986 RESID 9 (L): HA 4.290 4.290 4.523 -0.233 RESID 9 (L): CA 55.396 55.396 53.837 1.559 RESID 9 (L): CB 42.197 42.197 41.885 0.312 RESID 9 (L): H 8.397 8.397 7.821 0.576 N HA C CA CB H RESID 3 (H): -2.356 -0.125 ----- 0.139 -1.619 -0.053 RESID 4 (W): -4.691 0.240 ----- -1.251 -0.020 -0.300 RESID 5 (A): 5.924 -0.228 ----- 1.042 0.425 0.307 RESID 6 (V): -1.438 0.252 ----- -1.454 0.642 -0.578 RESID 7 (G): 5.687 ----- ----- -0.009 ----- 0.307 RESID 8 (H): -0.862 -0.193 ----- 0.162 -0.244 0.160 RESID 9 (L): 0.986 -0.233 ----- 1.559 0.312 0.576 DATA CS_STAT_INFO N RMS: 3.666 ppm Count: 8 Average Difference: -0.037 +/- 3.919 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 9 Average Difference: 0.045 +/- 0.223 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: 0.970 ppm Count: 8 Average Difference: -0.091 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.773 ppm Count: 7 Average Difference: 0.200 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 8 Average Difference: -0.096 +/- 0.382 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 117.539 0.836 RESID 2 (N): HA 4.617 4.617 4.627 -0.010 RESID 2 (N): CA 53.095 53.095 52.703 0.392 RESID 2 (N): CB 38.985 38.985 38.669 0.316 RESID 2 (N): H 8.681 8.681 8.407 0.274 RESID 3 (H): N 119.590 119.590 119.762 -0.172 RESID 3 (H): HA 4.607 4.607 4.511 0.096 RESID 3 (H): CA 55.634 55.634 55.440 0.194 RESID 3 (H): CB 28.993 28.993 30.305 -1.312 RESID 3 (H): H 8.584 8.584 7.917 0.667 RESID 4 (W): N 122.380 122.380 121.888 0.492 RESID 4 (W): HA 4.667 4.667 4.528 0.139 RESID 4 (W): CA 57.176 57.176 58.081 -0.905 RESID 4 (W): CB 29.948 29.948 30.062 -0.114 RESID 4 (W): H 8.171 8.171 8.294 -0.123 RESID 5 (A): N 125.787 125.787 120.881 4.906 RESID 5 (A): HA 4.314 4.314 4.689 -0.375 RESID 5 (A): CA 52.236 52.236 51.870 0.366 RESID 5 (A): CB 19.605 19.605 20.011 -0.406 RESID 5 (A): H 8.271 8.271 8.043 0.228 RESID 6 (V): N 119.815 119.815 121.971 -2.156 RESID 6 (V): HA 3.990 3.990 4.016 -0.026 RESID 6 (V): CA 62.944 62.944 62.017 0.928 RESID 6 (V): CB 32.564 32.564 32.238 0.326 RESID 6 (V): H 8.133 8.133 9.206 -1.073 RESID 7 (G): N 112.470 112.470 108.350 4.120 RESID 7 (G): CA 45.117 45.117 45.068 0.049 RESID 7 (G): H 8.546 8.546 8.335 0.211 RESID 8 (H): N 118.586 118.586 118.723 -0.137 RESID 8 (H): HA 4.617 4.617 4.772 -0.155 RESID 8 (H): CA 55.447 55.447 55.221 0.226 RESID 8 (H): CB 29.234 29.234 29.835 -0.601 RESID 8 (H): H 8.316 8.316 8.356 -0.040 RESID 9 (L): N 123.950 123.950 122.664 1.286 RESID 9 (L): HA 4.290 4.290 4.547 -0.257 RESID 9 (L): CA 55.396 55.396 54.919 0.477 RESID 9 (L): CB 42.197 42.197 42.923 -0.726 RESID 9 (L): H 8.397 8.397 7.889 0.508 N HA C CA CB H RESID 3 (H): -0.172 0.096 ----- 0.194 -1.312 0.667 RESID 4 (W): 0.492 0.139 ----- -0.905 -0.114 -0.123 RESID 5 (A): 4.906 -0.375 ----- 0.366 -0.406 0.228 RESID 6 (V): -2.156 -0.026 ----- 0.928 0.326 -1.073 RESID 7 (G): 4.120 ----- ----- 0.049 ----- 0.211 RESID 8 (H): -0.137 -0.155 ----- 0.226 -0.601 -0.040 RESID 9 (L): 1.286 -0.257 ----- 0.477 -0.726 0.508 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 8 Average Difference: -1.147 +/- 2.324 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 9 Average Difference: 0.006 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.534 ppm Count: 8 Average Difference: -0.216 +/- 0.523 ppm DATA CS_STAT_INFO CB RMS: 0.654 ppm Count: 7 Average Difference: 0.359 +/- 0.590 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 8 Average Difference: -0.081 +/- 0.533 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 120.089 -1.714 RESID 2 (N): HA 4.617 4.617 4.908 -0.291 RESID 2 (N): CA 53.095 53.095 53.132 -0.037 RESID 2 (N): CB 38.985 38.985 39.133 -0.148 RESID 2 (N): H 8.681 8.681 8.228 0.453 RESID 3 (H): N 119.590 119.590 121.272 -1.682 RESID 3 (H): HA 4.607 4.607 4.718 -0.111 RESID 3 (H): CA 55.634 55.634 55.289 0.345 RESID 3 (H): CB 28.993 28.993 29.819 -0.826 RESID 3 (H): H 8.584 8.584 8.628 -0.044 RESID 4 (W): N 122.380 122.380 122.370 0.010 RESID 4 (W): HA 4.667 4.667 4.416 0.251 RESID 4 (W): CA 57.176 57.176 58.396 -1.220 RESID 4 (W): CB 29.948 29.948 29.939 0.009 RESID 4 (W): H 8.171 8.171 8.016 0.155 RESID 5 (A): N 125.787 125.787 121.050 4.737 RESID 5 (A): HA 4.314 4.314 4.637 -0.323 RESID 5 (A): CA 52.236 52.236 51.485 0.751 RESID 5 (A): CB 19.605 19.605 18.403 1.202 RESID 5 (A): H 8.271 8.271 8.112 0.159 RESID 6 (V): N 119.815 119.815 122.649 -2.834 RESID 6 (V): HA 3.990 3.990 3.778 0.212 RESID 6 (V): CA 62.944 62.944 64.223 -1.279 RESID 6 (V): CB 32.564 32.564 32.258 0.306 RESID 6 (V): H 8.133 8.133 8.831 -0.698 RESID 7 (G): N 112.470 112.470 107.741 4.729 RESID 7 (G): CA 45.117 45.117 45.151 -0.034 RESID 7 (G): H 8.546 8.546 8.188 0.358 RESID 8 (H): N 118.586 118.586 117.188 1.398 RESID 8 (H): HA 4.617 4.617 4.951 -0.334 RESID 8 (H): CA 55.447 55.447 54.840 0.607 RESID 8 (H): CB 29.234 29.234 29.023 0.211 RESID 8 (H): H 8.316 8.316 7.915 0.401 RESID 9 (L): N 123.950 123.950 118.959 4.991 RESID 9 (L): HA 4.290 4.290 4.130 0.160 RESID 9 (L): CA 55.396 55.396 56.100 -0.704 RESID 9 (L): CB 42.197 42.197 41.740 0.456 RESID 9 (L): H 8.397 8.397 8.377 0.020 N HA C CA CB H RESID 3 (H): -1.682 -0.111 ----- 0.345 -0.826 -0.044 RESID 4 (W): 0.010 0.251 ----- -1.220 0.009 0.155 RESID 5 (A): 4.737 -0.323 ----- 0.751 1.202 0.159 RESID 6 (V): -2.834 0.212 ----- -1.279 0.306 -0.698 RESID 7 (G): 4.729 ----- ----- -0.034 ----- 0.358 RESID 8 (H): 1.398 -0.334 ----- 0.607 0.211 0.401 RESID 9 (L): 4.991 0.160 ----- -0.704 0.456 0.020 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 8 Average Difference: -1.204 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 9 Average Difference: 0.048 +/- 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: 0.764 ppm Count: 8 Average Difference: 0.196 +/- 0.790 ppm DATA CS_STAT_INFO CB RMS: 0.597 ppm Count: 7 Average Difference: -0.173 +/- 0.617 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 8 Average Difference: -0.100 +/- 0.369 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 118.822 -0.447 RESID 2 (N): HA 4.617 4.617 4.699 -0.082 RESID 2 (N): CA 53.095 53.095 52.775 0.320 RESID 2 (N): CB 38.985 38.985 39.495 -0.510 RESID 2 (N): H 8.681 8.681 8.202 0.479 RESID 3 (H): N 119.590 119.590 119.907 -0.317 RESID 3 (H): HA 4.607 4.607 4.554 0.053 RESID 3 (H): CA 55.634 55.634 55.435 0.199 RESID 3 (H): CB 28.993 28.993 30.285 -1.292 RESID 3 (H): H 8.584 8.584 8.109 0.475 RESID 4 (W): N 122.380 122.380 127.283 -4.903 RESID 4 (W): HA 4.667 4.667 4.344 0.323 RESID 4 (W): CA 57.176 57.176 58.746 -1.571 RESID 4 (W): CB 29.948 29.948 29.947 0.001 RESID 4 (W): H 8.171 8.171 8.737 -0.566 RESID 5 (A): N 125.787 125.787 121.050 4.737 RESID 5 (A): HA 4.314 4.314 4.775 -0.461 RESID 5 (A): CA 52.236 52.236 51.235 1.001 RESID 5 (A): CB 19.605 19.605 18.951 0.654 RESID 5 (A): H 8.271 8.271 8.187 0.084 RESID 6 (V): N 119.815 119.815 122.005 -2.190 RESID 6 (V): HA 3.990 3.990 3.731 0.259 RESID 6 (V): CA 62.944 62.944 64.168 -1.224 RESID 6 (V): CB 32.564 32.564 32.107 0.457 RESID 6 (V): H 8.133 8.133 8.788 -0.655 RESID 7 (G): N 112.470 112.470 105.429 7.041 RESID 7 (G): CA 45.117 45.117 44.772 0.345 RESID 7 (G): H 8.546 8.546 8.045 0.501 RESID 8 (H): N 118.586 118.586 119.512 -0.926 RESID 8 (H): HA 4.617 4.617 4.656 -0.039 RESID 8 (H): CA 55.447 55.447 54.289 1.158 RESID 8 (H): CB 29.234 29.234 27.753 1.481 RESID 8 (H): H 8.316 8.316 8.237 0.079 RESID 9 (L): N 123.950 123.950 123.640 0.310 RESID 9 (L): HA 4.290 4.290 4.626 -0.336 RESID 9 (L): CA 55.396 55.396 54.220 1.176 RESID 9 (L): CB 42.197 42.197 41.777 0.420 RESID 9 (L): H 8.397 8.397 7.671 0.726 N HA C CA CB H RESID 3 (H): -0.317 0.053 ----- 0.199 -1.292 0.475 RESID 4 (W): -4.903 0.323 ----- -1.571 0.001 -0.566 RESID 5 (A): 4.737 -0.461 ----- 1.001 0.654 0.084 RESID 6 (V): -2.190 0.259 ----- -1.224 0.457 -0.655 RESID 7 (G): 7.041 ----- ----- 0.345 ----- 0.501 RESID 8 (H): -0.926 -0.039 ----- 1.158 1.481 0.079 RESID 9 (L): 0.310 -0.336 ----- 1.176 0.420 0.726 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 8 Average Difference: -0.413 +/- 3.794 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 9 Average Difference: -0.001 +/- 0.263 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: 0.997 ppm Count: 8 Average Difference: -0.176 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 7 Average Difference: -0.173 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 8 Average Difference: -0.140 +/- 0.512 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 120.037 -1.662 RESID 2 (N): HA 4.617 4.617 4.800 -0.183 RESID 2 (N): CA 53.095 53.095 52.739 0.356 RESID 2 (N): CB 38.985 38.985 39.617 -0.632 RESID 2 (N): H 8.681 8.681 8.329 0.352 RESID 3 (H): N 119.590 119.590 121.935 -2.345 RESID 3 (H): HA 4.607 4.607 4.603 0.004 RESID 3 (H): CA 55.634 55.634 56.018 -0.384 RESID 3 (H): CB 28.993 28.993 30.729 -1.736 RESID 3 (H): H 8.584 8.584 8.513 0.071 RESID 4 (W): N 122.380 122.380 126.872 -4.492 RESID 4 (W): HA 4.667 4.667 4.233 0.434 RESID 4 (W): CA 57.176 57.176 58.920 -1.744 RESID 4 (W): CB 29.948 29.948 29.651 0.297 RESID 4 (W): H 8.171 8.171 8.118 0.053 RESID 5 (A): N 125.787 125.787 119.568 6.219 RESID 5 (A): HA 4.314 4.314 4.599 -0.285 RESID 5 (A): CA 52.236 52.236 51.232 1.004 RESID 5 (A): CB 19.605 19.605 18.638 0.967 RESID 5 (A): H 8.271 8.271 7.919 0.352 RESID 6 (V): N 119.815 119.815 121.859 -2.044 RESID 6 (V): HA 3.990 3.990 3.918 0.072 RESID 6 (V): CA 62.944 62.944 64.527 -1.583 RESID 6 (V): CB 32.564 32.564 32.051 0.513 RESID 6 (V): H 8.133 8.133 8.657 -0.524 RESID 7 (G): N 112.470 112.470 106.027 6.443 RESID 7 (G): CA 45.117 45.117 44.985 0.132 RESID 7 (G): H 8.546 8.546 7.878 0.668 RESID 8 (H): N 118.586 118.586 122.393 -3.807 RESID 8 (H): HA 4.617 4.617 4.967 -0.350 RESID 8 (H): CA 55.447 55.447 55.100 0.347 RESID 8 (H): CB 29.234 29.234 28.500 0.734 RESID 8 (H): H 8.316 8.316 8.479 -0.163 RESID 9 (L): N 123.950 123.950 121.905 2.045 RESID 9 (L): HA 4.290 4.290 4.681 -0.391 RESID 9 (L): CA 55.396 55.396 54.566 0.830 RESID 9 (L): CB 42.197 42.197 42.124 0.073 RESID 9 (L): H 8.397 8.397 8.511 -0.114 N HA C CA CB H RESID 3 (H): -2.345 0.004 ----- -0.384 -1.736 0.071 RESID 4 (W): -4.492 0.434 ----- -1.744 0.297 0.053 RESID 5 (A): 6.219 -0.285 ----- 1.004 0.967 0.352 RESID 6 (V): -2.044 0.072 ----- -1.583 0.513 -0.524 RESID 7 (G): 6.443 ----- ----- 0.132 ----- 0.668 RESID 8 (H): -3.807 -0.350 ----- 0.347 0.734 -0.163 RESID 9 (L): 2.045 -0.391 ----- 0.830 0.073 -0.114 DATA CS_STAT_INFO N RMS: 4.054 ppm Count: 8 Average Difference: -0.045 +/- 4.334 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 9 Average Difference: 0.097 +/- 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: 0.978 ppm Count: 8 Average Difference: 0.130 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 7 Average Difference: -0.031 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 8 Average Difference: -0.087 +/- 0.369 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.375 118.375 117.325 1.050 RESID 2 (N): HA 4.617 4.617 4.442 0.175 RESID 2 (N): CA 53.095 53.095 53.408 -0.313 RESID 2 (N): CB 38.985 38.985 37.875 1.110 RESID 2 (N): H 8.681 8.681 8.314 0.367 RESID 3 (H): N 119.590 119.590 117.199 2.391 RESID 3 (H): HA 4.607 4.607 4.493 0.114 RESID 3 (H): CA 55.634 55.634 55.905 -0.271 RESID 3 (H): CB 28.993 28.993 30.695 -1.702 RESID 3 (H): H 8.584 8.584 8.025 0.559 RESID 4 (W): N 122.380 122.380 126.748 -4.368 RESID 4 (W): HA 4.667 4.667 4.199 0.468 RESID 4 (W): CA 57.176 57.176 58.962 -1.786 RESID 4 (W): CB 29.948 29.948 29.592 0.356 RESID 4 (W): H 8.171 8.171 8.300 -0.129 RESID 5 (A): N 125.787 125.787 120.190 5.597 RESID 5 (A): HA 4.314 4.314 4.455 -0.141 RESID 5 (A): CA 52.236 52.236 51.087 1.149 RESID 5 (A): CB 19.605 19.605 18.225 1.380 RESID 5 (A): H 8.271 8.271 7.374 0.897 RESID 6 (V): N 119.815 119.815 121.215 -1.400 RESID 6 (V): HA 3.990 3.990 3.952 0.038 RESID 6 (V): CA 62.944 62.944 64.531 -1.587 RESID 6 (V): CB 32.564 32.564 31.943 0.621 RESID 6 (V): H 8.133 8.133 8.623 -0.490 RESID 7 (G): N 112.470 112.470 106.883 5.587 RESID 7 (G): CA 45.117 45.117 44.865 0.252 RESID 7 (G): H 8.546 8.546 8.005 0.541 RESID 8 (H): N 118.586 118.586 119.054 -0.468 RESID 8 (H): HA 4.617 4.617 5.078 -0.461 RESID 8 (H): CA 55.447 55.447 55.403 0.044 RESID 8 (H): CB 29.234 29.234 31.198 -1.964 RESID 8 (H): H 8.316 8.316 7.991 0.325 RESID 9 (L): N 123.950 123.950 120.780 3.170 RESID 9 (L): HA 4.290 4.290 4.539 -0.249 RESID 9 (L): CA 55.396 55.396 55.827 -0.431 RESID 9 (L): CB 42.197 42.197 42.563 -0.366 RESID 9 (L): H 8.397 8.397 8.362 0.035 N HA C CA CB H RESID 3 (H): 2.391 0.114 ----- -0.271 -1.702 0.559 RESID 4 (W): -4.368 0.468 ----- -1.786 0.356 -0.129 RESID 5 (A): 5.597 -0.141 ----- 1.149 1.380 0.897 RESID 6 (V): -1.400 0.038 ----- -1.587 0.621 -0.490 RESID 7 (G): 5.587 ----- ----- 0.252 ----- 0.541 RESID 8 (H): -0.468 -0.461 ----- 0.044 -1.964 0.325 RESID 9 (L): 3.170 -0.249 ----- -0.431 -0.366 0.035 DATA CS_STAT_INFO N RMS: 3.547 ppm Count: 8 Average Difference: -1.445 +/- 3.463 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 9 Average Difference: -0.025 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 8 Average Difference: 0.368 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 7 Average Difference: 0.081 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 8 Average Difference: -0.263 +/- 0.440 ppm