For BMRB entry 25597: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 109.012 2.177 RESID 2 (G): H 8.690 8.690 8.031 0.659 RESID 3 (G): N 107.332 107.332 106.816 0.516 RESID 3 (G): H 8.038 8.038 7.916 0.122 RESID 4 (F): N 118.585 118.585 120.102 -1.517 RESID 4 (F): HA 4.591 4.591 4.940 -0.349 RESID 4 (F): H 8.202 8.202 7.854 0.348 RESID 5 (L): N 123.075 123.075 122.475 0.600 RESID 5 (L): HA 4.292 4.292 3.920 0.372 RESID 5 (L): H 8.279 8.279 8.101 0.178 RESID 6 (R): N 121.173 121.173 119.436 1.737 RESID 6 (R): HA 4.260 4.260 3.972 0.288 RESID 6 (R): C 176.067 176.067 177.523 -1.456 RESID 6 (R): CA 55.970 55.970 58.345 -2.375 RESID 6 (R): CB 30.595 30.595 29.586 1.009 RESID 6 (R): H 8.312 8.312 8.468 -0.156 RESID 7 (R): N 121.712 121.712 117.761 3.951 RESID 7 (R): HA 4.312 4.312 4.091 0.221 RESID 7 (R): C 176.067 176.067 176.438 -0.371 RESID 7 (R): CA 55.970 55.970 58.087 -2.118 RESID 7 (R): CB 30.783 30.783 29.855 0.928 RESID 7 (R): H 8.396 8.396 7.373 1.023 RESID 8 (I): N 122.082 122.082 114.441 7.641 RESID 8 (I): HA 4.143 4.143 4.434 -0.291 RESID 8 (I): H 8.374 8.374 7.522 0.852 RESID 9 (R): N 126.054 126.054 122.251 3.803 RESID 9 (R): HA 4.606 4.606 4.136 0.470 RESID 9 (R): C 174.005 174.005 174.722 -0.717 RESID 9 (R): CA 53.858 53.858 56.273 -2.416 RESID 9 (R): CB 30.116 30.116 28.003 2.114 RESID 9 (R): H 8.569 8.569 8.801 -0.232 RESID 10 (P): HA 4.398 4.398 4.558 -0.160 RESID 11 (K): HA 4.284 4.284 4.429 -0.145 RESID 11 (K): H 8.520 8.520 7.789 0.731 RESID 12 (L): N 123.681 123.681 119.817 3.864 RESID 12 (L): HA 4.341 4.341 4.205 0.136 RESID 12 (L): H 8.481 8.481 7.672 0.809 N HA C CA CB H RESID 3 (G): 0.516 ----- ----- ----- ----- 0.122 RESID 4 (F): -1.517 -0.349 ----- ----- ----- 0.348 RESID 5 (L): 0.600 0.372 ----- ----- ----- 0.178 RESID 6 (R): 1.737 0.288 -1.456 -2.375 1.009 -0.156 RESID 7 (R): 3.951 0.221 -0.371 -2.118 0.928 1.023 RESID 8 (I): 7.641 -0.291 ----- ----- ----- 0.852 RESID 9 (R): 3.803 0.470 -0.717 -2.416 2.114 -0.232 RESID 10 (P): ----- -0.160 ----- ----- ----- ----- RESID 11 (K): ----- -0.145 ----- ----- ----- 0.731 RESID 12 (L): 3.864 0.136 ----- ----- ----- 0.809 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 9 Average Difference: -2.530 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 13 Average Difference: 0.010 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 3 Average Difference: 0.848 +/- 0.554 ppm DATA CS_STAT_INFO CA RMS: 2.306 ppm Count: 3 Average Difference: 2.303 +/- 0.162 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 3 Average Difference: -1.350 +/- 0.662 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 10 Average Difference: -0.433 +/- 0.443 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 109.051 2.138 RESID 2 (G): H 8.690 8.690 8.315 0.375 RESID 3 (G): N 107.332 107.332 106.953 0.379 RESID 3 (G): H 8.038 8.038 8.314 -0.276 RESID 4 (F): N 118.585 118.585 119.209 -0.624 RESID 4 (F): HA 4.591 4.591 4.847 -0.256 RESID 4 (F): H 8.202 8.202 7.677 0.525 RESID 5 (L): N 123.075 123.075 121.842 1.233 RESID 5 (L): HA 4.292 4.292 3.847 0.445 RESID 5 (L): H 8.279 8.279 8.193 0.086 RESID 6 (R): N 121.173 121.173 118.553 2.620 RESID 6 (R): HA 4.260 4.260 3.860 0.400 RESID 6 (R): C 176.067 176.067 177.271 -1.204 RESID 6 (R): CA 55.970 55.970 58.199 -2.229 RESID 6 (R): CB 30.595 30.595 29.415 1.180 RESID 6 (R): H 8.312 8.312 7.629 0.683 RESID 7 (R): N 121.712 121.712 117.118 4.594 RESID 7 (R): HA 4.312 4.312 3.873 0.439 RESID 7 (R): C 176.067 176.067 176.304 -0.237 RESID 7 (R): CA 55.970 55.970 57.490 -1.520 RESID 7 (R): CB 30.783 30.783 29.225 1.558 RESID 7 (R): H 8.396 8.396 7.655 0.741 RESID 8 (I): N 122.082 122.082 113.459 8.623 RESID 8 (I): HA 4.143 4.143 4.453 -0.310 RESID 8 (I): H 8.374 8.374 7.349 1.025 RESID 9 (R): N 126.054 126.054 120.309 5.745 RESID 9 (R): HA 4.606 4.606 4.156 0.450 RESID 9 (R): C 174.005 174.005 174.757 -0.752 RESID 9 (R): CA 53.858 53.858 56.028 -2.170 RESID 9 (R): CB 30.116 30.116 27.465 2.651 RESID 9 (R): H 8.569 8.569 8.782 -0.213 RESID 10 (P): HA 4.398 4.398 4.459 -0.061 RESID 11 (K): HA 4.284 4.284 4.485 -0.201 RESID 11 (K): H 8.520 8.520 8.237 0.283 RESID 12 (L): N 123.681 123.681 120.230 3.451 RESID 12 (L): HA 4.341 4.341 4.646 -0.305 RESID 12 (L): H 8.481 8.481 7.981 0.499 N HA C CA CB H RESID 3 (G): 0.379 ----- ----- ----- ----- -0.276 RESID 4 (F): -0.624 -0.256 ----- ----- ----- 0.525 RESID 5 (L): 1.233 0.445 ----- ----- ----- 0.086 RESID 6 (R): 2.620 0.400 -1.204 -2.229 1.180 0.683 RESID 7 (R): 4.594 0.439 -0.237 -1.520 1.558 0.741 RESID 8 (I): 8.623 -0.310 ----- ----- ----- 1.025 RESID 9 (R): 5.745 0.450 -0.752 -2.170 2.651 -0.213 RESID 10 (P): ----- -0.061 ----- ----- ----- ----- RESID 11 (K): ----- -0.201 ----- ----- ----- 0.283 RESID 12 (L): 3.451 -0.305 ----- ----- ----- 0.499 DATA CS_STAT_INFO N RMS: 4.135 ppm Count: 9 Average Difference: -3.129 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 13 Average Difference: -0.111 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 3 Average Difference: 0.731 +/- 0.484 ppm DATA CS_STAT_INFO CA RMS: 1.999 ppm Count: 3 Average Difference: 1.973 +/- 0.393 ppm DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 3 Average Difference: -1.796 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 10 Average Difference: -0.373 +/- 0.415 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 112.305 -1.116 RESID 2 (G): H 8.690 8.690 8.328 0.362 RESID 3 (G): N 107.332 107.332 108.597 -1.265 RESID 3 (G): H 8.038 8.038 8.216 -0.177 RESID 4 (F): N 118.585 118.585 119.671 -1.086 RESID 4 (F): HA 4.591 4.591 4.789 -0.198 RESID 4 (F): H 8.202 8.202 7.850 0.352 RESID 5 (L): N 123.075 123.075 122.173 0.902 RESID 5 (L): HA 4.292 4.292 3.942 0.350 RESID 5 (L): H 8.279 8.279 8.051 0.228 RESID 6 (R): N 121.173 121.173 121.014 0.159 RESID 6 (R): HA 4.260 4.260 3.889 0.371 RESID 6 (R): C 176.067 176.067 178.282 -2.215 RESID 6 (R): CA 55.970 55.970 58.223 -2.253 RESID 6 (R): CB 30.595 30.595 29.568 1.027 RESID 6 (R): H 8.312 8.312 7.874 0.438 RESID 7 (R): N 121.712 121.712 120.980 0.732 RESID 7 (R): HA 4.312 4.312 3.993 0.319 RESID 7 (R): C 176.067 176.067 175.514 0.553 RESID 7 (R): CA 55.970 55.970 55.431 0.539 RESID 7 (R): CB 30.783 30.783 28.143 2.639 RESID 7 (R): H 8.396 8.396 7.421 0.975 RESID 8 (I): N 122.082 122.082 114.048 8.034 RESID 8 (I): HA 4.143 4.143 3.727 0.416 RESID 8 (I): H 8.374 8.374 8.161 0.213 RESID 9 (R): N 126.054 126.054 119.750 6.304 RESID 9 (R): HA 4.606 4.606 4.731 -0.125 RESID 9 (R): C 174.005 174.005 174.922 -0.917 RESID 9 (R): CA 53.858 53.858 52.402 1.456 RESID 9 (R): CB 30.116 30.116 29.416 0.700 RESID 9 (R): H 8.569 8.569 7.717 0.852 RESID 10 (P): HA 4.398 4.398 4.654 -0.256 RESID 11 (K): HA 4.284 4.284 4.296 -0.012 RESID 11 (K): H 8.520 8.520 8.196 0.324 RESID 12 (L): N 123.681 123.681 120.156 3.525 RESID 12 (L): HA 4.341 4.341 4.606 -0.265 RESID 12 (L): H 8.481 8.481 7.935 0.546 N HA C CA CB H RESID 3 (G): -1.265 ----- ----- ----- ----- -0.177 RESID 4 (F): -1.086 -0.198 ----- ----- ----- 0.352 RESID 5 (L): 0.902 0.350 ----- ----- ----- 0.228 RESID 6 (R): 0.159 0.371 -2.215 -2.253 1.027 0.438 RESID 7 (R): 0.732 0.319 0.553 0.539 2.639 0.975 RESID 8 (I): 8.034 0.416 ----- ----- ----- 0.213 RESID 9 (R): 6.304 -0.125 -0.917 1.456 0.700 0.852 RESID 10 (P): ----- -0.256 ----- ----- ----- ----- RESID 11 (K): ----- -0.012 ----- ----- ----- 0.324 RESID 12 (L): 3.525 -0.265 ----- ----- ----- 0.546 DATA CS_STAT_INFO N RMS: 3.683 ppm Count: 9 Average Difference: -1.799 +/- 3.409 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 13 Average Difference: -0.093 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 3 Average Difference: 0.860 +/- 1.385 ppm DATA CS_STAT_INFO CA RMS: 1.580 ppm Count: 3 Average Difference: 0.086 +/- 1.932 ppm DATA CS_STAT_INFO CB RMS: 1.684 ppm Count: 3 Average Difference: -1.456 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 10 Average Difference: -0.411 +/- 0.327 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 108.214 2.975 RESID 2 (G): H 8.690 8.690 9.364 -0.674 RESID 3 (G): N 107.332 107.332 109.386 -2.054 RESID 3 (G): H 8.038 8.038 7.980 0.058 RESID 4 (F): N 118.585 118.585 122.531 -3.946 RESID 4 (F): HA 4.591 4.591 4.350 0.241 RESID 4 (F): H 8.202 8.202 8.570 -0.368 RESID 5 (L): N 123.075 123.075 119.312 3.763 RESID 5 (L): HA 4.292 4.292 3.736 0.556 RESID 5 (L): H 8.279 8.279 7.914 0.365 RESID 6 (R): N 121.173 121.173 119.776 1.397 RESID 6 (R): HA 4.260 4.260 3.868 0.392 RESID 6 (R): C 176.067 176.067 178.383 -2.316 RESID 6 (R): CA 55.970 55.970 58.424 -2.454 RESID 6 (R): CB 30.595 30.595 29.375 1.220 RESID 6 (R): H 8.312 8.312 8.148 0.164 RESID 7 (R): N 121.712 121.712 120.699 1.013 RESID 7 (R): HA 4.312 4.312 3.976 0.336 RESID 7 (R): C 176.067 176.067 175.747 0.320 RESID 7 (R): CA 55.970 55.970 57.864 -1.893 RESID 7 (R): CB 30.783 30.783 30.262 0.522 RESID 7 (R): H 8.396 8.396 7.645 0.751 RESID 8 (I): N 122.082 122.082 113.621 8.461 RESID 8 (I): HA 4.143 4.143 4.254 -0.111 RESID 8 (I): H 8.374 8.374 7.602 0.772 RESID 9 (R): N 126.054 126.054 124.014 2.040 RESID 9 (R): HA 4.606 4.606 4.121 0.485 RESID 9 (R): C 174.005 174.005 175.321 -1.316 RESID 9 (R): CA 53.858 53.858 56.068 -2.210 RESID 9 (R): CB 30.116 30.116 28.621 1.495 RESID 9 (R): H 8.569 8.569 8.876 -0.307 RESID 10 (P): HA 4.398 4.398 4.272 0.126 RESID 11 (K): HA 4.284 4.284 4.424 -0.140 RESID 11 (K): H 8.520 8.520 7.662 0.858 RESID 12 (L): N 123.681 123.681 116.916 6.765 RESID 12 (L): HA 4.341 4.341 3.878 0.463 RESID 12 (L): H 8.481 8.481 8.415 0.066 N HA C CA CB H RESID 3 (G): -2.054 ----- ----- ----- ----- 0.058 RESID 4 (F): -3.946 0.241 ----- ----- ----- -0.368 RESID 5 (L): 3.763 0.556 ----- ----- ----- 0.365 RESID 6 (R): 1.397 0.392 -2.316 -2.454 1.220 0.164 RESID 7 (R): 1.013 0.336 0.320 -1.893 0.522 0.751 RESID 8 (I): 8.461 -0.111 ----- ----- ----- 0.772 RESID 9 (R): 2.040 0.485 -1.316 -2.210 1.495 -0.307 RESID 10 (P): ----- 0.126 ----- ----- ----- ----- RESID 11 (K): ----- -0.140 ----- ----- ----- 0.858 RESID 12 (L): 6.765 0.463 ----- ----- ----- 0.066 DATA CS_STAT_INFO N RMS: 4.311 ppm Count: 9 Average Difference: -2.268 +/- 3.889 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 13 Average Difference: -0.215 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.549 ppm Count: 3 Average Difference: 1.104 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 2.198 ppm Count: 3 Average Difference: 2.186 +/- 0.281 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 3 Average Difference: -1.079 +/- 0.502 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 10 Average Difference: -0.169 +/- 0.523 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 109.182 2.007 RESID 2 (G): H 8.690 8.690 9.090 -0.400 RESID 3 (G): N 107.332 107.332 108.730 -1.398 RESID 3 (G): H 8.038 8.038 7.989 0.049 RESID 4 (F): N 118.585 118.585 121.914 -3.329 RESID 4 (F): HA 4.591 4.591 4.886 -0.295 RESID 4 (F): H 8.202 8.202 8.000 0.202 RESID 5 (L): N 123.075 123.075 120.650 2.425 RESID 5 (L): HA 4.292 4.292 3.971 0.321 RESID 5 (L): H 8.279 8.279 7.676 0.603 RESID 6 (R): N 121.173 121.173 117.261 3.912 RESID 6 (R): HA 4.260 4.260 4.040 0.220 RESID 6 (R): C 176.067 176.067 177.419 -1.352 RESID 6 (R): CA 55.970 55.970 56.770 -0.800 RESID 6 (R): CB 30.595 30.595 29.285 1.310 RESID 6 (R): H 8.312 8.312 7.957 0.355 RESID 7 (R): N 121.712 121.712 119.245 2.467 RESID 7 (R): HA 4.312 4.312 4.135 0.177 RESID 7 (R): C 176.067 176.067 175.935 0.132 RESID 7 (R): CA 55.970 55.970 55.274 0.696 RESID 7 (R): CB 30.783 30.783 27.776 3.007 RESID 7 (R): H 8.396 8.396 7.373 1.023 RESID 8 (I): N 122.082 122.082 116.325 5.757 RESID 8 (I): HA 4.143 4.143 3.723 0.420 RESID 8 (I): H 8.374 8.374 7.735 0.639 RESID 9 (R): N 126.054 126.054 120.101 5.953 RESID 9 (R): HA 4.606 4.606 4.173 0.433 RESID 9 (R): C 174.005 174.005 174.946 -0.941 RESID 9 (R): CA 53.858 53.858 55.931 -2.072 RESID 9 (R): CB 30.116 30.116 27.704 2.412 RESID 9 (R): H 8.569 8.569 8.787 -0.218 RESID 10 (P): HA 4.398 4.398 4.444 -0.046 RESID 11 (K): HA 4.284 4.284 4.459 -0.175 RESID 11 (K): H 8.520 8.520 7.862 0.658 RESID 12 (L): N 123.681 123.681 120.898 2.783 RESID 12 (L): HA 4.341 4.341 4.299 0.042 RESID 12 (L): H 8.481 8.481 8.029 0.452 N HA C CA CB H RESID 3 (G): -1.398 ----- ----- ----- ----- 0.049 RESID 4 (F): -3.329 -0.295 ----- ----- ----- 0.202 RESID 5 (L): 2.425 0.321 ----- ----- ----- 0.603 RESID 6 (R): 3.912 0.220 -1.352 -0.800 1.310 0.355 RESID 7 (R): 2.467 0.177 0.132 0.696 3.007 1.023 RESID 8 (I): 5.757 0.420 ----- ----- ----- 0.639 RESID 9 (R): 5.953 0.433 -0.941 -2.072 2.412 -0.218 RESID 10 (P): ----- -0.046 ----- ----- ----- ----- RESID 11 (K): ----- -0.175 ----- ----- ----- 0.658 RESID 12 (L): 2.783 0.042 ----- ----- ----- 0.452 DATA CS_STAT_INFO N RMS: 3.662 ppm Count: 9 Average Difference: -2.286 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 13 Average Difference: -0.037 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 3 Average Difference: 0.720 +/- 0.766 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 3 Average Difference: 0.726 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 2.350 ppm Count: 3 Average Difference: -2.243 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 10 Average Difference: -0.336 +/- 0.435 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 108.484 2.705 RESID 2 (G): H 8.690 8.690 9.622 -0.932 RESID 3 (G): N 107.332 107.332 108.323 -0.991 RESID 3 (G): H 8.038 8.038 8.093 -0.055 RESID 4 (F): N 118.585 118.585 122.973 -4.388 RESID 4 (F): HA 4.591 4.591 4.621 -0.030 RESID 4 (F): H 8.202 8.202 8.206 -0.004 RESID 5 (L): N 123.075 123.075 119.974 3.101 RESID 5 (L): HA 4.292 4.292 4.004 0.288 RESID 5 (L): H 8.279 8.279 7.830 0.449 RESID 6 (R): N 121.173 121.173 119.113 2.060 RESID 6 (R): HA 4.260 4.260 4.083 0.177 RESID 6 (R): C 176.067 176.067 177.425 -1.358 RESID 6 (R): CA 55.970 55.970 56.139 -0.169 RESID 6 (R): CB 30.595 30.595 29.155 1.440 RESID 6 (R): H 8.312 8.312 7.366 0.946 RESID 7 (R): N 121.712 121.712 120.179 1.533 RESID 7 (R): HA 4.312 4.312 3.863 0.449 RESID 7 (R): C 176.067 176.067 175.920 0.147 RESID 7 (R): CA 55.970 55.970 58.026 -2.056 RESID 7 (R): CB 30.783 30.783 30.403 0.380 RESID 7 (R): H 8.396 8.396 7.600 0.796 RESID 8 (I): N 122.082 122.082 112.759 9.323 RESID 8 (I): HA 4.143 4.143 4.101 0.042 RESID 8 (I): H 8.374 8.374 7.430 0.944 RESID 9 (R): N 126.054 126.054 119.591 6.463 RESID 9 (R): HA 4.606 4.606 4.204 0.402 RESID 9 (R): C 174.005 174.005 173.805 0.200 RESID 9 (R): CA 53.858 53.858 55.635 -1.777 RESID 9 (R): CB 30.116 30.116 28.058 2.058 RESID 9 (R): H 8.569 8.569 8.929 -0.360 RESID 10 (P): HA 4.398 4.398 4.507 -0.109 RESID 11 (K): HA 4.284 4.284 3.984 0.300 RESID 11 (K): H 8.520 8.520 8.686 -0.166 RESID 12 (L): N 123.681 123.681 118.653 5.028 RESID 12 (L): HA 4.341 4.341 4.356 -0.015 RESID 12 (L): H 8.481 8.481 7.413 1.068 N HA C CA CB H RESID 3 (G): -0.991 ----- ----- ----- ----- -0.055 RESID 4 (F): -4.388 -0.030 ----- ----- ----- -0.004 RESID 5 (L): 3.101 0.288 ----- ----- ----- 0.449 RESID 6 (R): 2.060 0.177 -1.358 -0.169 1.440 0.946 RESID 7 (R): 1.533 0.449 0.147 -2.056 0.380 0.796 RESID 8 (I): 9.323 0.042 ----- ----- ----- 0.944 RESID 9 (R): 6.463 0.402 0.200 -1.777 2.058 -0.360 RESID 10 (P): ----- -0.109 ----- ----- ----- ----- RESID 11 (K): ----- 0.300 ----- ----- ----- -0.166 RESID 12 (L): 5.028 -0.015 ----- ----- ----- 1.068 DATA CS_STAT_INFO N RMS: 4.687 ppm Count: 9 Average Difference: -2.759 +/- 4.019 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 13 Average Difference: -0.119 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 3 Average Difference: 0.337 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.572 ppm Count: 3 Average Difference: 1.334 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 3 Average Difference: -1.293 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 10 Average Difference: -0.269 +/- 0.672 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 110.370 0.819 RESID 2 (G): H 8.690 8.690 8.571 0.119 RESID 3 (G): N 107.332 107.332 108.690 -1.358 RESID 3 (G): H 8.038 8.038 8.137 -0.099 RESID 4 (F): N 118.585 118.585 121.907 -3.322 RESID 4 (F): HA 4.591 4.591 4.584 0.007 RESID 4 (F): H 8.202 8.202 8.043 0.159 RESID 5 (L): N 123.075 123.075 119.827 3.248 RESID 5 (L): HA 4.292 4.292 4.154 0.138 RESID 5 (L): H 8.279 8.279 7.734 0.545 RESID 6 (R): N 121.173 121.173 120.336 0.837 RESID 6 (R): HA 4.260 4.260 4.141 0.119 RESID 6 (R): C 176.067 176.067 175.994 0.073 RESID 6 (R): CA 55.970 55.970 56.628 -0.658 RESID 6 (R): CB 30.595 30.595 27.641 2.954 RESID 6 (R): H 8.312 8.312 7.936 0.376 RESID 7 (R): N 121.712 121.712 119.417 2.295 RESID 7 (R): HA 4.312 4.312 4.260 0.052 RESID 7 (R): C 176.067 176.067 175.867 0.200 RESID 7 (R): CA 55.970 55.970 56.507 -0.537 RESID 7 (R): CB 30.783 30.783 30.243 0.540 RESID 7 (R): H 8.396 8.396 8.135 0.261 RESID 8 (I): N 122.082 122.082 114.698 7.384 RESID 8 (I): HA 4.143 4.143 4.314 -0.171 RESID 8 (I): H 8.374 8.374 7.408 0.966 RESID 9 (R): N 126.054 126.054 119.443 6.611 RESID 9 (R): HA 4.606 4.606 4.088 0.518 RESID 9 (R): C 174.005 174.005 174.267 -0.262 RESID 9 (R): CA 53.858 53.858 56.066 -2.208 RESID 9 (R): CB 30.116 30.116 27.675 2.441 RESID 9 (R): H 8.569 8.569 8.701 -0.132 RESID 10 (P): HA 4.398 4.398 4.314 0.084 RESID 11 (K): HA 4.284 4.284 4.033 0.251 RESID 11 (K): H 8.520 8.520 8.614 -0.094 RESID 12 (L): N 123.681 123.681 117.209 6.472 RESID 12 (L): HA 4.341 4.341 4.330 0.011 RESID 12 (L): H 8.481 8.481 7.833 0.648 N HA C CA CB H RESID 3 (G): -1.358 ----- ----- ----- ----- -0.099 RESID 4 (F): -3.322 0.007 ----- ----- ----- 0.159 RESID 5 (L): 3.248 0.138 ----- ----- ----- 0.545 RESID 6 (R): 0.837 0.119 0.073 -0.658 2.954 0.376 RESID 7 (R): 2.295 0.052 0.200 -0.537 0.540 0.261 RESID 8 (I): 7.384 -0.171 ----- ----- ----- 0.966 RESID 9 (R): 6.611 0.518 -0.262 -2.208 2.441 -0.132 RESID 10 (P): ----- 0.084 ----- ----- ----- ----- RESID 11 (K): ----- 0.251 ----- ----- ----- -0.094 RESID 12 (L): 6.472 0.011 ----- ----- ----- 0.648 DATA CS_STAT_INFO N RMS: 4.348 ppm Count: 9 Average Difference: -2.554 +/- 3.733 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 13 Average Difference: -0.114 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 0.195 ppm Count: 3 Average Difference: -0.004 +/- 0.239 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 3 Average Difference: 1.134 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 2.234 ppm Count: 3 Average Difference: -1.978 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 10 Average Difference: -0.275 +/- 0.362 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 110.310 0.879 RESID 2 (G): H 8.690 8.690 8.961 -0.271 RESID 3 (G): N 107.332 107.332 110.411 -3.079 RESID 3 (G): H 8.038 8.038 8.301 -0.263 RESID 4 (F): N 118.585 118.585 123.442 -4.857 RESID 4 (F): HA 4.591 4.591 4.516 0.075 RESID 4 (F): H 8.202 8.202 7.949 0.253 RESID 5 (L): N 123.075 123.075 118.391 4.684 RESID 5 (L): HA 4.292 4.292 4.167 0.125 RESID 5 (L): H 8.279 8.279 7.503 0.776 RESID 6 (R): N 121.173 121.173 120.018 1.155 RESID 6 (R): HA 4.260 4.260 4.227 0.033 RESID 6 (R): C 176.067 176.067 176.278 -0.211 RESID 6 (R): CA 55.970 55.970 54.950 1.020 RESID 6 (R): CB 30.595 30.595 27.409 3.186 RESID 6 (R): H 8.312 8.312 7.910 0.402 RESID 7 (R): N 121.712 121.712 120.120 1.592 RESID 7 (R): HA 4.312 4.312 4.087 0.225 RESID 7 (R): C 176.067 176.067 176.096 -0.029 RESID 7 (R): CA 55.970 55.970 55.324 0.646 RESID 7 (R): CB 30.783 30.783 27.749 3.034 RESID 7 (R): H 8.396 8.396 7.481 0.915 RESID 8 (I): N 122.082 122.082 116.369 5.713 RESID 8 (I): HA 4.143 4.143 3.801 0.342 RESID 8 (I): H 8.374 8.374 7.744 0.630 RESID 9 (R): N 126.054 126.054 120.838 5.216 RESID 9 (R): HA 4.606 4.606 4.255 0.351 RESID 9 (R): C 174.005 174.005 175.340 -1.335 RESID 9 (R): CA 53.858 53.858 55.877 -2.019 RESID 9 (R): CB 30.116 30.116 27.376 2.740 RESID 9 (R): H 8.569 8.569 8.534 0.035 RESID 10 (P): HA 4.398 4.398 4.375 0.023 RESID 11 (K): HA 4.284 4.284 4.453 -0.169 RESID 11 (K): H 8.520 8.520 7.681 0.839 RESID 12 (L): N 123.681 123.681 119.811 3.870 RESID 12 (L): HA 4.341 4.341 4.124 0.217 RESID 12 (L): H 8.481 8.481 7.748 0.733 N HA C CA CB H RESID 3 (G): -3.079 ----- ----- ----- ----- -0.263 RESID 4 (F): -4.857 0.075 ----- ----- ----- 0.253 RESID 5 (L): 4.684 0.125 ----- ----- ----- 0.776 RESID 6 (R): 1.155 0.033 -0.211 1.020 3.186 0.402 RESID 7 (R): 1.592 0.225 -0.029 0.646 3.034 0.915 RESID 8 (I): 5.713 0.342 ----- ----- ----- 0.630 RESID 9 (R): 5.216 0.351 -1.335 -2.019 2.740 0.035 RESID 10 (P): ----- 0.023 ----- ----- ----- ----- RESID 11 (K): ----- -0.169 ----- ----- ----- 0.839 RESID 12 (L): 3.870 0.217 ----- ----- ----- 0.733 DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 9 Average Difference: -1.686 +/- 3.689 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 13 Average Difference: -0.112 +/- 0.150 ppm DATA CS_STAT_INFO C RMS: 0.781 ppm Count: 3 Average Difference: 0.525 +/- 0.707 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 3 Average Difference: 0.118 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 2.992 ppm Count: 3 Average Difference: -2.986 +/- 0.227 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 10 Average Difference: -0.405 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 109.437 1.752 RESID 2 (G): H 8.690 8.690 8.436 0.254 RESID 3 (G): N 107.332 107.332 106.580 0.752 RESID 3 (G): H 8.038 8.038 8.371 -0.333 RESID 4 (F): N 118.585 118.585 120.620 -2.035 RESID 4 (F): HA 4.591 4.591 4.944 -0.353 RESID 4 (F): H 8.202 8.202 7.792 0.410 RESID 5 (L): N 123.075 123.075 122.420 0.655 RESID 5 (L): HA 4.292 4.292 3.889 0.403 RESID 5 (L): H 8.279 8.279 8.017 0.262 RESID 6 (R): N 121.173 121.173 118.657 2.516 RESID 6 (R): HA 4.260 4.260 4.047 0.213 RESID 6 (R): C 176.067 176.067 177.909 -1.842 RESID 6 (R): CA 55.970 55.970 57.549 -1.579 RESID 6 (R): CB 30.595 30.595 28.633 1.962 RESID 6 (R): H 8.312 8.312 8.205 0.107 RESID 7 (R): N 121.712 121.712 118.887 2.825 RESID 7 (R): HA 4.312 4.312 4.008 0.304 RESID 7 (R): C 176.067 176.067 176.853 -0.786 RESID 7 (R): CA 55.970 55.970 57.090 -1.120 RESID 7 (R): CB 30.783 30.783 29.832 0.951 RESID 7 (R): H 8.396 8.396 7.278 1.118 RESID 8 (I): N 122.082 122.082 117.260 4.822 RESID 8 (I): HA 4.143 4.143 4.382 -0.239 RESID 8 (I): H 8.374 8.374 7.673 0.701 RESID 9 (R): N 126.054 126.054 122.765 3.289 RESID 9 (R): HA 4.606 4.606 4.155 0.451 RESID 9 (R): C 174.005 174.005 174.288 -0.283 RESID 9 (R): CA 53.858 53.858 55.475 -1.617 RESID 9 (R): CB 30.116 30.116 27.640 2.476 RESID 9 (R): H 8.569 8.569 9.030 -0.461 RESID 10 (P): HA 4.398 4.398 4.523 -0.125 RESID 11 (K): HA 4.284 4.284 3.880 0.404 RESID 11 (K): H 8.520 8.520 8.076 0.444 RESID 12 (L): N 123.681 123.681 116.369 7.312 RESID 12 (L): HA 4.341 4.341 4.515 -0.174 RESID 12 (L): H 8.481 8.481 7.581 0.900 N HA C CA CB H RESID 3 (G): 0.752 ----- ----- ----- ----- -0.333 RESID 4 (F): -2.035 -0.353 ----- ----- ----- 0.410 RESID 5 (L): 0.655 0.403 ----- ----- ----- 0.262 RESID 6 (R): 2.516 0.213 -1.842 -1.579 1.962 0.107 RESID 7 (R): 2.825 0.304 -0.786 -1.120 0.951 1.118 RESID 8 (I): 4.822 -0.239 ----- ----- ----- 0.701 RESID 9 (R): 3.289 0.451 -0.283 -1.617 2.476 -0.461 RESID 10 (P): ----- -0.125 ----- ----- ----- ----- RESID 11 (K): ----- 0.404 ----- ----- ----- 0.444 RESID 12 (L): 7.312 -0.174 ----- ----- ----- 0.900 DATA CS_STAT_INFO N RMS: 3.497 ppm Count: 9 Average Difference: -2.432 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 13 Average Difference: -0.086 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 3 Average Difference: 0.970 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 3 Average Difference: 1.439 +/- 0.276 ppm DATA CS_STAT_INFO CB RMS: 1.905 ppm Count: 3 Average Difference: -1.796 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 10 Average Difference: -0.340 +/- 0.497 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.189 111.189 110.605 0.584 RESID 2 (G): H 8.690 8.690 8.507 0.183 RESID 3 (G): N 107.332 107.332 109.136 -1.804 RESID 3 (G): H 8.038 8.038 8.016 0.022 RESID 4 (F): N 118.585 118.585 121.323 -2.738 RESID 4 (F): HA 4.591 4.591 4.337 0.254 RESID 4 (F): H 8.202 8.202 8.201 0.001 RESID 5 (L): N 123.075 123.075 117.354 5.721 RESID 5 (L): HA 4.292 4.292 4.001 0.291 RESID 5 (L): H 8.279 8.279 7.772 0.507 RESID 6 (R): N 121.173 121.173 119.814 1.359 RESID 6 (R): HA 4.260 4.260 4.142 0.118 RESID 6 (R): C 176.067 176.067 176.262 -0.195 RESID 6 (R): CA 55.970 55.970 56.333 -0.363 RESID 6 (R): CB 30.595 30.595 28.492 2.103 RESID 6 (R): H 8.312 8.312 7.235 1.077 RESID 7 (R): N 121.712 121.712 120.373 1.339 RESID 7 (R): HA 4.312 4.312 4.129 0.183 RESID 7 (R): C 176.067 176.067 175.854 0.213 RESID 7 (R): CA 55.970 55.970 56.018 -0.048 RESID 7 (R): CB 30.783 30.783 30.632 0.151 RESID 7 (R): H 8.396 8.396 7.874 0.522 RESID 8 (I): N 122.082 122.082 114.731 7.351 RESID 8 (I): HA 4.143 4.143 3.901 0.242 RESID 8 (I): H 8.374 8.374 8.014 0.360 RESID 9 (R): N 126.054 126.054 121.426 4.628 RESID 9 (R): HA 4.606 4.606 4.793 -0.187 RESID 9 (R): C 174.005 174.005 175.237 -1.232 RESID 9 (R): CA 53.858 53.858 53.119 0.739 RESID 9 (R): CB 30.116 30.116 30.470 -0.354 RESID 9 (R): H 8.569 8.569 8.114 0.455 RESID 10 (P): HA 4.398 4.398 4.638 -0.240 RESID 11 (K): HA 4.284 4.284 3.970 0.314 RESID 11 (K): H 8.520 8.520 8.053 0.467 RESID 12 (L): N 123.681 123.681 116.576 7.105 RESID 12 (L): HA 4.341 4.341 4.431 -0.090 RESID 12 (L): H 8.481 8.481 7.821 0.660 N HA C CA CB H RESID 3 (G): -1.804 ----- ----- ----- ----- 0.022 RESID 4 (F): -2.738 0.254 ----- ----- ----- 0.001 RESID 5 (L): 5.721 0.291 ----- ----- ----- 0.507 RESID 6 (R): 1.359 0.118 -0.195 -0.363 2.103 1.077 RESID 7 (R): 1.339 0.183 0.213 -0.048 0.151 0.522 RESID 8 (I): 7.351 0.242 ----- ----- ----- 0.360 RESID 9 (R): 4.628 -0.187 -1.232 0.739 -0.354 0.455 RESID 10 (P): ----- -0.240 ----- ----- ----- ----- RESID 11 (K): ----- 0.314 ----- ----- ----- 0.467 RESID 12 (L): 7.105 -0.090 ----- ----- ----- 0.660 DATA CS_STAT_INFO N RMS: 4.389 ppm Count: 9 Average Difference: -2.616 +/- 3.738 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 13 Average Difference: -0.099 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.731 ppm Count: 3 Average Difference: 0.405 +/- 0.745 ppm DATA CS_STAT_INFO CA RMS: 0.476 ppm Count: 3 Average Difference: -0.109 +/- 0.567 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 3 Average Difference: -0.633 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 10 Average Difference: -0.425 +/- 0.317 ppm