For BMRB entry 19142: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.651 0.088 RESID 2 (K): CB 34.071 34.071 34.306 -0.235 RESID 2 (K): H 8.713 8.713 8.216 0.497 RESID 3 (S): N 119.185 119.185 118.362 0.823 RESID 3 (S): HA 4.634 4.634 4.735 -0.101 RESID 3 (S): CB 64.237 64.237 64.977 -0.740 RESID 3 (S): H 8.714 8.714 8.388 0.326 RESID 4 (C): N 123.655 123.655 123.462 0.193 RESID 4 (C): HA 5.304 5.304 5.465 -0.161 RESID 4 (C): CB 42.045 42.045 31.675 10.370 RESID 4 (C): H 8.709 8.709 8.793 -0.084 RESID 5 (E): N 122.846 122.846 121.864 0.982 RESID 5 (E): HA 4.530 4.530 4.673 -0.143 RESID 5 (E): CB 32.354 32.354 32.761 -0.407 RESID 5 (E): H 8.754 8.754 9.434 -0.680 RESID 6 (T): N 117.072 117.072 115.520 1.552 RESID 6 (T): HA 4.837 4.837 5.029 -0.192 RESID 6 (T): CB 69.935 69.935 70.261 -0.327 RESID 6 (T): H 8.314 8.314 8.336 -0.022 RESID 7 (F): HA 4.798 4.798 4.941 -0.143 RESID 7 (F): CB 41.581 41.581 40.624 0.957 RESID 7 (F): H 9.018 9.018 7.512 1.506 RESID 8 (I): N 121.914 121.914 122.149 -0.235 RESID 8 (I): HA 4.694 4.694 5.126 -0.432 RESID 8 (I): CB 37.983 37.983 38.514 -0.531 RESID 8 (I): H 8.542 8.542 8.417 0.125 RESID 9 (V): N 125.551 125.551 124.857 0.694 RESID 9 (V): HA 4.555 4.555 4.604 -0.049 RESID 9 (V): CB 35.122 35.122 35.301 -0.179 RESID 9 (V): H 8.714 8.714 8.066 0.648 RESID 10 (A): N 126.210 126.210 123.305 2.905 RESID 10 (A): HA 4.646 4.646 4.828 -0.182 RESID 10 (A): CB 18.917 18.917 17.733 1.184 RESID 10 (A): H 8.405 8.405 8.539 -0.134 RESID 11 (C): N 120.017 120.017 122.443 -2.426 RESID 11 (C): HA 4.930 4.930 4.358 0.572 RESID 11 (C): CB 42.835 42.835 26.956 15.879 RESID 11 (C): H 8.599 8.599 8.456 0.143 RESID 12 (D): N 119.719 119.719 118.271 1.448 RESID 12 (D): HA 4.450 4.450 4.803 -0.353 RESID 12 (D): CA 54.846 54.846 53.559 1.287 RESID 12 (D): CB 39.776 39.776 40.865 -1.089 RESID 12 (D): H 8.649 8.649 8.220 0.429 RESID 13 (G): N 107.940 107.940 107.791 0.149 RESID 13 (G): CA 46.260 46.260 45.794 0.466 RESID 13 (G): H 8.546 8.546 7.507 1.039 RESID 14 (G): N 108.342 108.342 105.585 2.757 RESID 14 (G): CA 45.480 45.480 44.980 0.500 RESID 14 (G): H 8.171 8.171 7.887 0.284 RESID 15 (K): N 120.019 120.019 119.653 0.366 RESID 15 (K): HA 4.378 4.378 4.721 -0.343 RESID 15 (K): CA 55.874 55.874 55.013 0.861 RESID 15 (K): CB 33.597 33.597 35.119 -1.522 RESID 15 (K): H 7.709 7.709 7.869 -0.160 RESID 16 (A): N 123.520 123.520 123.599 -0.079 RESID 16 (A): HA 4.646 4.646 4.550 0.096 RESID 16 (A): CB 19.305 19.305 19.389 -0.084 RESID 16 (A): H 8.288 8.288 8.286 0.002 RESID 17 (C): HA 4.870 4.870 4.678 0.192 RESID 17 (C): CB 40.951 40.951 30.974 9.977 RESID 17 (C): H 8.916 8.916 8.369 0.547 RESID 18 (R): N 122.376 122.376 122.762 -0.386 RESID 18 (R): HA 4.811 4.811 4.769 0.042 RESID 18 (R): CB 31.645 31.645 29.605 2.040 RESID 18 (R): H 8.546 8.546 8.581 -0.035 RESID 19 (E): HA 4.611 4.611 4.079 0.532 RESID 19 (E): CB 31.571 31.571 29.903 1.668 RESID 19 (E): H 8.997 8.997 7.739 1.258 RESID 20 (V): N 123.513 123.513 124.599 -1.086 RESID 20 (V): HA 4.682 4.682 4.038 0.644 RESID 20 (V): CB 33.366 33.366 32.583 0.783 RESID 20 (V): H 8.581 8.581 8.300 0.281 RESID 21 (K): HA 4.722 4.722 4.784 -0.062 RESID 21 (K): CB 34.934 34.934 35.894 -0.960 RESID 21 (K): H 8.902 8.902 8.755 0.147 RESID 22 (C): HA 5.391 5.391 5.503 -0.112 RESID 22 (C): CB 39.670 39.670 30.067 9.603 RESID 22 (C): H 8.986 8.986 8.631 0.355 RESID 23 (K): N 122.935 122.935 122.172 0.763 RESID 23 (K): HA 4.575 4.575 4.782 -0.207 RESID 23 (K): CB 34.782 34.782 35.111 -0.329 RESID 23 (K): H 8.844 8.844 9.252 -0.408 RESID 24 (T): N 117.783 117.783 115.423 2.360 RESID 24 (T): HA 4.494 4.494 4.365 0.129 RESID 24 (T): CA 62.443 62.443 61.483 0.960 RESID 24 (T): CB 69.712 69.712 69.324 0.388 RESID 24 (T): H 8.518 8.518 8.372 0.146 N HA C CA CB H RESID 3 (S): 0.823 -0.101 ----- ----- -0.740 0.326 RESID 4 (C): 0.193 -0.161 ----- ----- 10.370 -0.084 RESID 5 (E): 0.982 -0.143 ----- ----- -0.407 -0.680 RESID 6 (T): 1.552 -0.192 ----- ----- -0.327 -0.022 RESID 7 (F): ----- -0.143 ----- ----- 0.957 1.506 RESID 8 (I): -0.235 -0.432 ----- ----- -0.531 0.125 RESID 9 (V): 0.694 -0.049 ----- ----- -0.179 0.648 RESID 10 (A): 2.905 -0.182 ----- ----- 1.184 -0.134 RESID 11 (C): -2.426 0.572 ----- ----- 15.879 0.143 RESID 12 (D): 1.448 -0.353 ----- 1.287 -1.089 0.429 RESID 13 (G): 0.149 ----- ----- 0.466 ----- 1.039 RESID 14 (G): 2.757 ----- ----- 0.500 ----- 0.284 RESID 15 (K): 0.366 -0.343 ----- 0.861 -1.522 -0.160 RESID 16 (A): -0.079 0.096 ----- ----- -0.084 0.002 RESID 17 (C): ----- 0.192 ----- ----- 9.977 0.547 RESID 18 (R): -0.386 0.042 ----- ----- 2.040 -0.035 RESID 19 (E): ----- 0.532 ----- ----- 1.668 1.258 RESID 20 (V): -1.086 0.644 ----- ----- 0.783 0.281 RESID 21 (K): ----- -0.062 ----- ----- -0.960 0.147 RESID 22 (C): ----- -0.112 ----- ----- 9.603 0.355 RESID 23 (K): 0.763 -0.207 ----- ----- -0.329 -0.408 RESID 24 (T): 2.360 0.129 ----- 0.960 0.388 0.146 DATA CS_STAT_INFO N RMS: 1.461 ppm Count: 17 Average Difference: -0.634 +/- 1.357 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 25 Average Difference: -0.012 +/- 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: 0.870 ppm Count: 5 Average Difference: -0.815 +/- 0.341 ppm DATA CS_STAT_INFO CB RMS: 5.197 ppm Count: 21 Average Difference: -2.212 +/- 4.819 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 23 Average Difference: -0.270 +/- 0.502 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.631 0.108 RESID 2 (K): CB 34.071 34.071 34.259 -0.188 RESID 2 (K): H 8.713 8.713 8.255 0.458 RESID 3 (S): N 119.185 119.185 118.806 0.379 RESID 3 (S): HA 4.634 4.634 4.791 -0.157 RESID 3 (S): CB 64.237 64.237 64.479 -0.242 RESID 3 (S): H 8.714 8.714 8.320 0.394 RESID 4 (C): N 123.655 123.655 125.737 -2.082 RESID 4 (C): HA 5.304 5.304 5.547 -0.243 RESID 4 (C): CB 42.045 42.045 31.128 10.917 RESID 4 (C): H 8.709 8.709 8.981 -0.272 RESID 5 (E): N 122.846 122.846 121.980 0.866 RESID 5 (E): HA 4.530 4.530 4.629 -0.099 RESID 5 (E): CB 32.354 32.354 32.514 -0.160 RESID 5 (E): H 8.754 8.754 9.304 -0.550 RESID 6 (T): N 117.072 117.072 115.473 1.599 RESID 6 (T): HA 4.837 4.837 4.995 -0.158 RESID 6 (T): CB 69.935 69.935 70.493 -0.558 RESID 6 (T): H 8.314 8.314 8.347 -0.033 RESID 7 (F): HA 4.798 4.798 4.923 -0.125 RESID 7 (F): CB 41.581 41.581 40.820 0.761 RESID 7 (F): H 9.018 9.018 7.547 1.471 RESID 8 (I): N 121.914 121.914 122.405 -0.491 RESID 8 (I): HA 4.694 4.694 5.079 -0.385 RESID 8 (I): CB 37.983 37.983 38.421 -0.438 RESID 8 (I): H 8.542 8.542 8.431 0.111 RESID 9 (V): N 125.551 125.551 124.789 0.762 RESID 9 (V): HA 4.555 4.555 4.595 -0.040 RESID 9 (V): CB 35.122 35.122 35.411 -0.289 RESID 9 (V): H 8.714 8.714 8.009 0.705 RESID 10 (A): N 126.210 126.210 123.153 3.057 RESID 10 (A): HA 4.646 4.646 4.847 -0.201 RESID 10 (A): CB 18.917 18.917 17.718 1.199 RESID 10 (A): H 8.405 8.405 8.507 -0.102 RESID 11 (C): N 120.017 120.017 121.807 -1.790 RESID 11 (C): HA 4.930 4.930 4.335 0.595 RESID 11 (C): CB 42.835 42.835 27.149 15.686 RESID 11 (C): H 8.599 8.599 8.488 0.111 RESID 12 (D): N 119.719 119.719 119.624 0.095 RESID 12 (D): HA 4.450 4.450 4.781 -0.331 RESID 12 (D): CA 54.846 54.846 53.745 1.101 RESID 12 (D): CB 39.776 39.776 39.917 -0.141 RESID 12 (D): H 8.649 8.649 8.039 0.610 RESID 13 (G): N 107.940 107.940 107.653 0.287 RESID 13 (G): CA 46.260 46.260 45.442 0.818 RESID 13 (G): H 8.546 8.546 7.799 0.747 RESID 14 (G): N 108.342 108.342 105.866 2.476 RESID 14 (G): CA 45.480 45.480 45.014 0.466 RESID 14 (G): H 8.171 8.171 8.191 -0.020 RESID 15 (K): N 120.019 120.019 120.344 -0.325 RESID 15 (K): HA 4.378 4.378 4.269 0.109 RESID 15 (K): CA 55.874 55.874 56.067 -0.193 RESID 15 (K): CB 33.597 33.597 32.814 0.783 RESID 15 (K): H 7.709 7.709 7.921 -0.212 RESID 16 (A): N 123.520 123.520 122.192 1.328 RESID 16 (A): HA 4.646 4.646 4.465 0.181 RESID 16 (A): CB 19.305 19.305 19.621 -0.316 RESID 16 (A): H 8.288 8.288 8.189 0.099 RESID 17 (C): HA 4.870 4.870 4.680 0.190 RESID 17 (C): CB 40.951 40.951 30.961 9.990 RESID 17 (C): H 8.916 8.916 8.395 0.521 RESID 18 (R): N 122.376 122.376 122.581 -0.205 RESID 18 (R): HA 4.811 4.811 4.785 0.026 RESID 18 (R): CB 31.645 31.645 29.659 1.986 RESID 18 (R): H 8.546 8.546 8.568 -0.022 RESID 19 (E): HA 4.611 4.611 4.045 0.566 RESID 19 (E): CB 31.571 31.571 30.234 1.337 RESID 19 (E): H 8.997 8.997 7.692 1.305 RESID 20 (V): N 123.513 123.513 125.135 -1.622 RESID 20 (V): HA 4.682 4.682 4.222 0.460 RESID 20 (V): CB 33.366 33.366 32.824 0.542 RESID 20 (V): H 8.581 8.581 8.334 0.247 RESID 21 (K): HA 4.722 4.722 4.788 -0.066 RESID 21 (K): CB 34.934 34.934 35.861 -0.927 RESID 21 (K): H 8.902 8.902 8.896 0.006 RESID 22 (C): HA 5.391 5.391 5.658 -0.267 RESID 22 (C): CB 39.670 39.670 30.140 9.530 RESID 22 (C): H 8.986 8.986 8.762 0.224 RESID 23 (K): N 122.935 122.935 122.559 0.376 RESID 23 (K): HA 4.575 4.575 4.758 -0.183 RESID 23 (K): CB 34.782 34.782 35.245 -0.463 RESID 23 (K): H 8.844 8.844 9.335 -0.491 RESID 24 (T): N 117.783 117.783 119.526 -1.743 RESID 24 (T): HA 4.494 4.494 4.393 0.101 RESID 24 (T): CA 62.443 62.443 62.861 -0.418 RESID 24 (T): CB 69.712 69.712 69.150 0.562 RESID 24 (T): H 8.518 8.518 8.469 0.049 N HA C CA CB H RESID 3 (S): 0.379 -0.157 ----- ----- -0.242 0.394 RESID 4 (C): -2.082 -0.243 ----- ----- 10.917 -0.272 RESID 5 (E): 0.866 -0.099 ----- ----- -0.160 -0.550 RESID 6 (T): 1.599 -0.158 ----- ----- -0.558 -0.033 RESID 7 (F): ----- -0.125 ----- ----- 0.761 1.471 RESID 8 (I): -0.491 -0.385 ----- ----- -0.438 0.111 RESID 9 (V): 0.762 -0.040 ----- ----- -0.289 0.705 RESID 10 (A): 3.057 -0.201 ----- ----- 1.199 -0.102 RESID 11 (C): -1.790 0.595 ----- ----- 15.686 0.111 RESID 12 (D): 0.095 -0.331 ----- 1.101 -0.141 0.610 RESID 13 (G): 0.287 ----- ----- 0.818 ----- 0.747 RESID 14 (G): 2.476 ----- ----- 0.466 ----- -0.020 RESID 15 (K): -0.325 0.109 ----- -0.193 0.783 -0.212 RESID 16 (A): 1.328 0.181 ----- ----- -0.316 0.099 RESID 17 (C): ----- 0.190 ----- ----- 9.990 0.521 RESID 18 (R): -0.205 0.026 ----- ----- 1.986 -0.022 RESID 19 (E): ----- 0.566 ----- ----- 1.337 1.305 RESID 20 (V): -1.622 0.460 ----- ----- 0.542 0.247 RESID 21 (K): ----- -0.066 ----- ----- -0.927 0.006 RESID 22 (C): ----- -0.267 ----- ----- 9.530 0.224 RESID 23 (K): 0.376 -0.183 ----- ----- -0.463 -0.491 RESID 24 (T): -1.743 0.101 ----- -0.418 0.562 0.049 DATA CS_STAT_INFO N RMS: 1.437 ppm Count: 17 Average Difference: -0.175 +/- 1.470 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 25 Average Difference: -0.035 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.680 ppm Count: 5 Average Difference: -0.355 +/- 0.648 ppm DATA CS_STAT_INFO CB RMS: 5.195 ppm Count: 21 Average Difference: -2.360 +/- 4.742 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 23 Average Difference: -0.233 +/- 0.500 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.666 0.073 RESID 2 (K): CB 34.071 34.071 34.737 -0.666 RESID 2 (K): H 8.713 8.713 8.240 0.473 RESID 3 (S): N 119.185 119.185 119.020 0.165 RESID 3 (S): HA 4.634 4.634 4.782 -0.148 RESID 3 (S): CB 64.237 64.237 64.302 -0.065 RESID 3 (S): H 8.714 8.714 8.351 0.363 RESID 4 (C): N 123.655 123.655 125.506 -1.851 RESID 4 (C): HA 5.304 5.304 5.570 -0.266 RESID 4 (C): CB 42.045 42.045 31.072 10.973 RESID 4 (C): H 8.709 8.709 8.961 -0.252 RESID 5 (E): N 122.846 122.846 122.539 0.307 RESID 5 (E): HA 4.530 4.530 4.672 -0.142 RESID 5 (E): CB 32.354 32.354 32.556 -0.202 RESID 5 (E): H 8.754 8.754 9.129 -0.375 RESID 6 (T): N 117.072 117.072 115.254 1.818 RESID 6 (T): HA 4.837 4.837 5.183 -0.346 RESID 6 (T): CB 69.935 69.935 70.372 -0.437 RESID 6 (T): H 8.314 8.314 8.333 -0.019 RESID 7 (F): HA 4.798 4.798 5.013 -0.215 RESID 7 (F): CB 41.581 41.581 40.960 0.621 RESID 7 (F): H 9.018 9.018 7.847 1.171 RESID 8 (I): N 121.914 121.914 122.540 -0.626 RESID 8 (I): HA 4.694 4.694 5.154 -0.460 RESID 8 (I): CB 37.983 37.983 38.334 -0.351 RESID 8 (I): H 8.542 8.542 8.437 0.105 RESID 9 (V): N 125.551 125.551 124.840 0.711 RESID 9 (V): HA 4.555 4.555 4.594 -0.039 RESID 9 (V): CB 35.122 35.122 35.399 -0.277 RESID 9 (V): H 8.714 8.714 8.054 0.660 RESID 10 (A): N 126.210 126.210 123.173 3.037 RESID 10 (A): HA 4.646 4.646 4.894 -0.248 RESID 10 (A): CB 18.917 18.917 17.745 1.172 RESID 10 (A): H 8.405 8.405 8.515 -0.110 RESID 11 (C): N 120.017 120.017 121.686 -1.669 RESID 11 (C): HA 4.930 4.930 4.309 0.621 RESID 11 (C): CB 42.835 42.835 27.172 15.663 RESID 11 (C): H 8.599 8.599 8.527 0.072 RESID 12 (D): N 119.719 119.719 119.519 0.200 RESID 12 (D): HA 4.450 4.450 4.788 -0.338 RESID 12 (D): CA 54.846 54.846 53.614 1.232 RESID 12 (D): CB 39.776 39.776 40.243 -0.467 RESID 12 (D): H 8.649 8.649 8.040 0.609 RESID 13 (G): N 107.940 107.940 106.754 1.186 RESID 13 (G): CA 46.260 46.260 45.422 0.838 RESID 13 (G): H 8.546 8.546 7.830 0.716 RESID 14 (G): N 108.342 108.342 106.240 2.102 RESID 14 (G): CA 45.480 45.480 44.896 0.584 RESID 14 (G): H 8.171 8.171 8.244 -0.073 RESID 15 (K): N 120.019 120.019 120.201 -0.182 RESID 15 (K): HA 4.378 4.378 4.262 0.116 RESID 15 (K): CA 55.874 55.874 56.126 -0.252 RESID 15 (K): CB 33.597 33.597 33.016 0.581 RESID 15 (K): H 7.709 7.709 7.865 -0.156 RESID 16 (A): N 123.520 123.520 122.059 1.461 RESID 16 (A): HA 4.646 4.646 4.500 0.146 RESID 16 (A): CB 19.305 19.305 19.613 -0.308 RESID 16 (A): H 8.288 8.288 8.182 0.106 RESID 17 (C): HA 4.870 4.870 4.678 0.192 RESID 17 (C): CB 40.951 40.951 31.098 9.853 RESID 17 (C): H 8.916 8.916 8.382 0.534 RESID 18 (R): N 122.376 122.376 122.093 0.283 RESID 18 (R): HA 4.811 4.811 4.820 -0.009 RESID 18 (R): CB 31.645 31.645 30.123 1.522 RESID 18 (R): H 8.546 8.546 8.521 0.025 RESID 19 (E): HA 4.611 4.611 4.163 0.448 RESID 19 (E): CB 31.571 31.571 30.716 0.855 RESID 19 (E): H 8.997 8.997 7.727 1.270 RESID 20 (V): N 123.513 123.513 122.237 1.276 RESID 20 (V): HA 4.682 4.682 4.281 0.401 RESID 20 (V): CB 33.366 33.366 33.280 0.086 RESID 20 (V): H 8.581 8.581 8.127 0.454 RESID 21 (K): HA 4.722 4.722 4.752 -0.030 RESID 21 (K): CB 34.934 34.934 35.353 -0.419 RESID 21 (K): H 8.902 8.902 8.447 0.455 RESID 22 (C): HA 5.391 5.391 5.381 0.010 RESID 22 (C): CB 39.670 39.670 29.663 10.007 RESID 22 (C): H 8.986 8.986 8.841 0.145 RESID 23 (K): N 122.935 122.935 124.631 -1.696 RESID 23 (K): HA 4.575 4.575 4.789 -0.214 RESID 23 (K): CB 34.782 34.782 35.584 -0.802 RESID 23 (K): H 8.844 8.844 9.121 -0.277 RESID 24 (T): N 117.783 117.783 118.297 -0.514 RESID 24 (T): HA 4.494 4.494 4.325 0.169 RESID 24 (T): CA 62.443 62.443 62.416 0.027 RESID 24 (T): CB 69.712 69.712 69.697 0.015 RESID 24 (T): H 8.518 8.518 8.336 0.182 N HA C CA CB H RESID 3 (S): 0.165 -0.148 ----- ----- -0.065 0.363 RESID 4 (C): -1.851 -0.266 ----- ----- 10.973 -0.252 RESID 5 (E): 0.307 -0.142 ----- ----- -0.202 -0.375 RESID 6 (T): 1.818 -0.346 ----- ----- -0.437 -0.019 RESID 7 (F): ----- -0.215 ----- ----- 0.621 1.171 RESID 8 (I): -0.626 -0.460 ----- ----- -0.351 0.105 RESID 9 (V): 0.711 -0.039 ----- ----- -0.277 0.660 RESID 10 (A): 3.037 -0.248 ----- ----- 1.172 -0.110 RESID 11 (C): -1.669 0.621 ----- ----- 15.663 0.072 RESID 12 (D): 0.200 -0.338 ----- 1.232 -0.467 0.609 RESID 13 (G): 1.186 ----- ----- 0.838 ----- 0.716 RESID 14 (G): 2.102 ----- ----- 0.584 ----- -0.073 RESID 15 (K): -0.182 0.116 ----- -0.252 0.581 -0.156 RESID 16 (A): 1.461 0.146 ----- ----- -0.308 0.106 RESID 17 (C): ----- 0.192 ----- ----- 9.853 0.534 RESID 18 (R): 0.283 -0.009 ----- ----- 1.522 0.025 RESID 19 (E): ----- 0.448 ----- ----- 0.855 1.270 RESID 20 (V): 1.276 0.401 ----- ----- 0.086 0.454 RESID 21 (K): ----- -0.030 ----- ----- -0.419 0.455 RESID 22 (C): ----- 0.010 ----- ----- 10.007 0.145 RESID 23 (K): -1.696 -0.214 ----- ----- -0.802 -0.277 RESID 24 (T): -0.514 0.169 ----- 0.027 0.015 0.182 DATA CS_STAT_INFO N RMS: 1.386 ppm Count: 17 Average Difference: -0.353 +/- 1.381 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 25 Average Difference: -0.019 +/- 0.273 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: 0.724 ppm Count: 5 Average Difference: -0.486 +/- 0.601 ppm DATA CS_STAT_INFO CB RMS: 5.210 ppm Count: 21 Average Difference: -2.255 +/- 4.813 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 23 Average Difference: -0.264 +/- 0.435 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.641 0.098 RESID 2 (K): CB 34.071 34.071 34.551 -0.480 RESID 2 (K): H 8.713 8.713 8.242 0.471 RESID 3 (S): N 119.185 119.185 117.941 1.244 RESID 3 (S): HA 4.634 4.634 4.789 -0.155 RESID 3 (S): CB 64.237 64.237 64.421 -0.184 RESID 3 (S): H 8.714 8.714 8.366 0.348 RESID 4 (C): N 123.655 123.655 125.472 -1.817 RESID 4 (C): HA 5.304 5.304 5.535 -0.231 RESID 4 (C): CB 42.045 42.045 31.222 10.823 RESID 4 (C): H 8.709 8.709 8.942 -0.233 RESID 5 (E): N 122.846 122.846 122.966 -0.120 RESID 5 (E): HA 4.530 4.530 4.683 -0.153 RESID 5 (E): CB 32.354 32.354 32.538 -0.184 RESID 5 (E): H 8.754 8.754 9.153 -0.399 RESID 6 (T): N 117.072 117.072 115.673 1.399 RESID 6 (T): HA 4.837 4.837 5.211 -0.374 RESID 6 (T): CB 69.935 69.935 70.067 -0.132 RESID 6 (T): H 8.314 8.314 8.340 -0.026 RESID 7 (F): HA 4.798 4.798 4.971 -0.173 RESID 7 (F): CB 41.581 41.581 40.670 0.911 RESID 7 (F): H 9.018 9.018 7.987 1.031 RESID 8 (I): N 121.914 121.914 122.216 -0.302 RESID 8 (I): HA 4.694 4.694 5.147 -0.453 RESID 8 (I): CB 37.983 37.983 38.029 -0.046 RESID 8 (I): H 8.542 8.542 8.417 0.125 RESID 9 (V): N 125.551 125.551 123.406 2.145 RESID 9 (V): HA 4.555 4.555 4.666 -0.111 RESID 9 (V): CB 35.122 35.122 35.920 -0.798 RESID 9 (V): H 8.714 8.714 8.007 0.707 RESID 10 (A): N 126.210 126.210 123.327 2.883 RESID 10 (A): HA 4.646 4.646 4.939 -0.293 RESID 10 (A): CB 18.917 18.917 17.622 1.296 RESID 10 (A): H 8.405 8.405 8.594 -0.189 RESID 11 (C): N 120.017 120.017 121.727 -1.710 RESID 11 (C): HA 4.930 4.930 4.315 0.615 RESID 11 (C): CB 42.835 42.835 27.139 15.696 RESID 11 (C): H 8.599 8.599 8.527 0.072 RESID 12 (D): N 119.719 119.719 119.584 0.135 RESID 12 (D): HA 4.450 4.450 4.796 -0.346 RESID 12 (D): CA 54.846 54.846 53.548 1.298 RESID 12 (D): CB 39.776 39.776 40.124 -0.348 RESID 12 (D): H 8.649 8.649 8.001 0.648 RESID 13 (G): N 107.940 107.940 107.000 0.940 RESID 13 (G): CA 46.260 46.260 45.457 0.803 RESID 13 (G): H 8.546 8.546 7.819 0.727 RESID 14 (G): N 108.342 108.342 105.858 2.484 RESID 14 (G): CA 45.480 45.480 45.001 0.479 RESID 14 (G): H 8.171 8.171 8.191 -0.020 RESID 15 (K): N 120.019 120.019 120.297 -0.278 RESID 15 (K): HA 4.378 4.378 4.264 0.114 RESID 15 (K): CA 55.874 55.874 56.186 -0.312 RESID 15 (K): CB 33.597 33.597 32.870 0.727 RESID 15 (K): H 7.709 7.709 7.916 -0.207 RESID 16 (A): N 123.520 123.520 122.364 1.156 RESID 16 (A): HA 4.646 4.646 4.482 0.164 RESID 16 (A): CB 19.305 19.305 19.463 -0.158 RESID 16 (A): H 8.288 8.288 8.212 0.076 RESID 17 (C): HA 4.870 4.870 4.685 0.185 RESID 17 (C): CB 40.951 40.951 30.954 9.997 RESID 17 (C): H 8.916 8.916 8.242 0.674 RESID 18 (R): N 122.376 122.376 122.186 0.190 RESID 18 (R): HA 4.811 4.811 4.829 -0.018 RESID 18 (R): CB 31.645 31.645 29.984 1.661 RESID 18 (R): H 8.546 8.546 8.515 0.031 RESID 19 (E): HA 4.611 4.611 4.111 0.500 RESID 19 (E): CB 31.571 31.571 30.580 0.991 RESID 19 (E): H 8.997 8.997 7.740 1.257 RESID 20 (V): N 123.513 123.513 122.277 1.236 RESID 20 (V): HA 4.682 4.682 4.351 0.331 RESID 20 (V): CB 33.366 33.366 33.235 0.131 RESID 20 (V): H 8.581 8.581 8.132 0.449 RESID 21 (K): HA 4.722 4.722 4.751 -0.029 RESID 21 (K): CB 34.934 34.934 35.330 -0.396 RESID 21 (K): H 8.902 8.902 8.688 0.214 RESID 22 (C): HA 5.391 5.391 5.448 -0.057 RESID 22 (C): CB 39.670 39.670 29.518 10.152 RESID 22 (C): H 8.986 8.986 8.567 0.419 RESID 23 (K): N 122.935 122.935 123.698 -0.763 RESID 23 (K): HA 4.575 4.575 4.759 -0.184 RESID 23 (K): CB 34.782 34.782 35.294 -0.512 RESID 23 (K): H 8.844 8.844 9.211 -0.367 RESID 24 (T): N 117.783 117.783 117.165 0.618 RESID 24 (T): HA 4.494 4.494 4.481 0.013 RESID 24 (T): CA 62.443 62.443 62.158 0.285 RESID 24 (T): CB 69.712 69.712 69.387 0.325 RESID 24 (T): H 8.518 8.518 8.405 0.113 N HA C CA CB H RESID 3 (S): 1.244 -0.155 ----- ----- -0.184 0.348 RESID 4 (C): -1.817 -0.231 ----- ----- 10.823 -0.233 RESID 5 (E): -0.120 -0.153 ----- ----- -0.184 -0.399 RESID 6 (T): 1.399 -0.374 ----- ----- -0.132 -0.026 RESID 7 (F): ----- -0.173 ----- ----- 0.911 1.031 RESID 8 (I): -0.302 -0.453 ----- ----- -0.046 0.125 RESID 9 (V): 2.145 -0.111 ----- ----- -0.798 0.707 RESID 10 (A): 2.883 -0.293 ----- ----- 1.296 -0.189 RESID 11 (C): -1.710 0.615 ----- ----- 15.696 0.072 RESID 12 (D): 0.135 -0.346 ----- 1.298 -0.348 0.648 RESID 13 (G): 0.940 ----- ----- 0.803 ----- 0.727 RESID 14 (G): 2.484 ----- ----- 0.479 ----- -0.020 RESID 15 (K): -0.278 0.114 ----- -0.312 0.727 -0.207 RESID 16 (A): 1.156 0.164 ----- ----- -0.158 0.076 RESID 17 (C): ----- 0.185 ----- ----- 9.997 0.674 RESID 18 (R): 0.190 -0.018 ----- ----- 1.661 0.031 RESID 19 (E): ----- 0.500 ----- ----- 0.991 1.257 RESID 20 (V): 1.236 0.331 ----- ----- 0.131 0.449 RESID 21 (K): ----- -0.029 ----- ----- -0.396 0.214 RESID 22 (C): ----- -0.057 ----- ----- 10.152 0.419 RESID 23 (K): -0.763 -0.184 ----- ----- -0.512 -0.367 RESID 24 (T): 0.618 0.013 ----- 0.285 0.325 0.113 DATA CS_STAT_INFO N RMS: 1.409 ppm Count: 17 Average Difference: -0.555 +/- 1.335 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 25 Average Difference: -0.009 +/- 0.273 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: 0.740 ppm Count: 5 Average Difference: -0.511 +/- 0.599 ppm DATA CS_STAT_INFO CB RMS: 5.232 ppm Count: 21 Average Difference: -2.356 +/- 4.787 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 23 Average Difference: -0.257 +/- 0.440 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.602 0.137 RESID 2 (K): CB 34.071 34.071 34.162 -0.091 RESID 2 (K): H 8.713 8.713 8.236 0.477 RESID 3 (S): N 119.185 119.185 119.128 0.057 RESID 3 (S): HA 4.634 4.634 4.758 -0.124 RESID 3 (S): CB 64.237 64.237 64.058 0.179 RESID 3 (S): H 8.714 8.714 8.346 0.368 RESID 4 (C): N 123.655 123.655 126.403 -2.748 RESID 4 (C): HA 5.304 5.304 5.471 -0.167 RESID 4 (C): CB 42.045 42.045 30.799 11.245 RESID 4 (C): H 8.709 8.709 8.972 -0.263 RESID 5 (E): N 122.846 122.846 122.219 0.627 RESID 5 (E): HA 4.530 4.530 4.635 -0.105 RESID 5 (E): CB 32.354 32.354 32.540 -0.186 RESID 5 (E): H 8.754 8.754 9.191 -0.437 RESID 6 (T): N 117.072 117.072 115.396 1.676 RESID 6 (T): HA 4.837 4.837 4.912 -0.075 RESID 6 (T): CB 69.935 69.935 70.241 -0.306 RESID 6 (T): H 8.314 8.314 8.355 -0.041 RESID 7 (F): HA 4.798 4.798 4.919 -0.121 RESID 7 (F): CB 41.581 41.581 40.955 0.626 RESID 7 (F): H 9.018 9.018 7.530 1.488 RESID 8 (I): N 121.914 121.914 122.127 -0.213 RESID 8 (I): HA 4.694 4.694 5.131 -0.437 RESID 8 (I): CB 37.983 37.983 38.457 -0.474 RESID 8 (I): H 8.542 8.542 8.412 0.130 RESID 9 (V): N 125.551 125.551 124.733 0.818 RESID 9 (V): HA 4.555 4.555 4.591 -0.036 RESID 9 (V): CB 35.122 35.122 35.404 -0.282 RESID 9 (V): H 8.714 8.714 8.050 0.664 RESID 10 (A): N 126.210 126.210 123.203 3.007 RESID 10 (A): HA 4.646 4.646 4.886 -0.240 RESID 10 (A): CB 18.917 18.917 17.746 1.171 RESID 10 (A): H 8.405 8.405 8.541 -0.136 RESID 11 (C): N 120.017 120.017 122.402 -2.385 RESID 11 (C): HA 4.930 4.930 4.354 0.576 RESID 11 (C): CB 42.835 42.835 26.892 15.943 RESID 11 (C): H 8.599 8.599 8.439 0.160 RESID 12 (D): N 119.719 119.719 119.030 0.689 RESID 12 (D): HA 4.450 4.450 4.784 -0.334 RESID 12 (D): CA 54.846 54.846 53.570 1.276 RESID 12 (D): CB 39.776 39.776 40.347 -0.571 RESID 12 (D): H 8.649 8.649 7.862 0.787 RESID 13 (G): N 107.940 107.940 107.505 0.435 RESID 13 (G): CA 46.260 46.260 45.596 0.663 RESID 13 (G): H 8.546 8.546 7.632 0.914 RESID 14 (G): N 108.342 108.342 105.502 2.840 RESID 14 (G): CA 45.480 45.480 44.979 0.501 RESID 14 (G): H 8.171 8.171 7.865 0.306 RESID 15 (K): N 120.019 120.019 119.708 0.311 RESID 15 (K): HA 4.378 4.378 4.717 -0.339 RESID 15 (K): CA 55.874 55.874 54.994 0.880 RESID 15 (K): CB 33.597 33.597 35.235 -1.638 RESID 15 (K): H 7.709 7.709 7.872 -0.163 RESID 16 (A): N 123.520 123.520 123.337 0.183 RESID 16 (A): HA 4.646 4.646 4.554 0.092 RESID 16 (A): CB 19.305 19.305 19.366 -0.061 RESID 16 (A): H 8.288 8.288 8.289 -0.001 RESID 17 (C): HA 4.870 4.870 4.641 0.229 RESID 17 (C): CB 40.951 40.951 30.923 10.028 RESID 17 (C): H 8.916 8.916 8.618 0.298 RESID 18 (R): N 122.376 122.376 122.637 -0.261 RESID 18 (R): HA 4.811 4.811 4.784 0.027 RESID 18 (R): CB 31.645 31.645 29.561 2.084 RESID 18 (R): H 8.546 8.546 8.581 -0.035 RESID 19 (E): HA 4.611 4.611 4.087 0.524 RESID 19 (E): CB 31.571 31.571 30.118 1.453 RESID 19 (E): H 8.997 8.997 7.687 1.310 RESID 20 (V): N 123.513 123.513 125.338 -1.825 RESID 20 (V): HA 4.682 4.682 4.021 0.661 RESID 20 (V): CB 33.366 33.366 32.782 0.584 RESID 20 (V): H 8.581 8.581 8.355 0.226 RESID 21 (K): HA 4.722 4.722 4.816 -0.094 RESID 21 (K): CB 34.934 34.934 36.243 -1.309 RESID 21 (K): H 8.902 8.902 8.608 0.294 RESID 22 (C): HA 5.391 5.391 5.367 0.024 RESID 22 (C): CB 39.670 39.670 29.899 9.771 RESID 22 (C): H 8.986 8.986 8.684 0.302 RESID 23 (K): N 122.935 122.935 124.142 -1.207 RESID 23 (K): HA 4.575 4.575 4.836 -0.261 RESID 23 (K): CB 34.782 34.782 35.082 -0.300 RESID 23 (K): H 8.844 8.844 9.270 -0.426 RESID 24 (T): N 117.783 117.783 116.063 1.720 RESID 24 (T): HA 4.494 4.494 4.350 0.144 RESID 24 (T): CA 62.443 62.443 62.421 0.022 RESID 24 (T): CB 69.712 69.712 69.372 0.340 RESID 24 (T): H 8.518 8.518 8.296 0.222 N HA C CA CB H RESID 3 (S): 0.057 -0.124 ----- ----- 0.179 0.368 RESID 4 (C): -2.748 -0.167 ----- ----- 11.245 -0.263 RESID 5 (E): 0.627 -0.105 ----- ----- -0.186 -0.437 RESID 6 (T): 1.676 -0.075 ----- ----- -0.306 -0.041 RESID 7 (F): ----- -0.121 ----- ----- 0.626 1.488 RESID 8 (I): -0.213 -0.437 ----- ----- -0.474 0.130 RESID 9 (V): 0.818 -0.036 ----- ----- -0.282 0.664 RESID 10 (A): 3.007 -0.240 ----- ----- 1.171 -0.136 RESID 11 (C): -2.385 0.576 ----- ----- 15.943 0.160 RESID 12 (D): 0.689 -0.334 ----- 1.276 -0.571 0.787 RESID 13 (G): 0.435 ----- ----- 0.663 ----- 0.914 RESID 14 (G): 2.840 ----- ----- 0.501 ----- 0.306 RESID 15 (K): 0.311 -0.339 ----- 0.880 -1.638 -0.163 RESID 16 (A): 0.183 0.092 ----- ----- -0.061 -0.001 RESID 17 (C): ----- 0.229 ----- ----- 10.028 0.298 RESID 18 (R): -0.261 0.027 ----- ----- 2.084 -0.035 RESID 19 (E): ----- 0.524 ----- ----- 1.453 1.310 RESID 20 (V): -1.825 0.661 ----- ----- 0.584 0.226 RESID 21 (K): ----- -0.094 ----- ----- -1.309 0.294 RESID 22 (C): ----- 0.024 ----- ----- 9.771 0.302 RESID 23 (K): -1.207 -0.261 ----- ----- -0.300 -0.426 RESID 24 (T): 1.720 0.144 ----- 0.022 0.340 0.222 DATA CS_STAT_INFO N RMS: 1.588 ppm Count: 17 Average Difference: -0.219 +/- 1.621 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 25 Average Difference: -0.025 +/- 0.283 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: 0.787 ppm Count: 5 Average Difference: -0.669 +/- 0.464 ppm DATA CS_STAT_INFO CB RMS: 5.303 ppm Count: 21 Average Difference: -2.295 +/- 4.899 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 23 Average Difference: -0.280 +/- 0.494 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.639 0.100 RESID 2 (K): CB 34.071 34.071 34.091 -0.020 RESID 2 (K): H 8.713 8.713 8.252 0.461 RESID 3 (S): N 119.185 119.185 118.801 0.384 RESID 3 (S): HA 4.634 4.634 4.734 -0.100 RESID 3 (S): CB 64.237 64.237 65.141 -0.904 RESID 3 (S): H 8.714 8.714 8.411 0.303 RESID 4 (C): N 123.655 123.655 123.068 0.587 RESID 4 (C): HA 5.304 5.304 5.500 -0.196 RESID 4 (C): CB 42.045 42.045 31.679 10.366 RESID 4 (C): H 8.709 8.709 8.759 -0.050 RESID 5 (E): N 122.846 122.846 122.679 0.167 RESID 5 (E): HA 4.530 4.530 4.725 -0.195 RESID 5 (E): CB 32.354 32.354 32.935 -0.581 RESID 5 (E): H 8.754 8.754 9.421 -0.667 RESID 6 (T): N 117.072 117.072 116.270 0.802 RESID 6 (T): HA 4.837 4.837 4.884 -0.047 RESID 6 (T): CB 69.935 69.935 69.905 0.030 RESID 6 (T): H 8.314 8.314 8.403 -0.089 RESID 7 (F): HA 4.798 4.798 4.949 -0.151 RESID 7 (F): CB 41.581 41.581 40.858 0.723 RESID 7 (F): H 9.018 9.018 7.675 1.343 RESID 8 (I): N 121.914 121.914 122.368 -0.454 RESID 8 (I): HA 4.694 4.694 5.115 -0.421 RESID 8 (I): CB 37.983 37.983 38.247 -0.264 RESID 8 (I): H 8.542 8.542 8.414 0.128 RESID 9 (V): N 125.551 125.551 124.715 0.836 RESID 9 (V): HA 4.555 4.555 4.581 -0.026 RESID 9 (V): CB 35.122 35.122 35.444 -0.322 RESID 9 (V): H 8.714 8.714 8.031 0.683 RESID 10 (A): N 126.210 126.210 123.190 3.020 RESID 10 (A): HA 4.646 4.646 4.907 -0.261 RESID 10 (A): CB 18.917 18.917 17.730 1.187 RESID 10 (A): H 8.405 8.405 8.544 -0.139 RESID 11 (C): N 120.017 120.017 122.286 -2.269 RESID 11 (C): HA 4.930 4.930 4.345 0.585 RESID 11 (C): CB 42.835 42.835 27.014 15.821 RESID 11 (C): H 8.599 8.599 8.441 0.158 RESID 12 (D): N 119.719 119.719 119.205 0.514 RESID 12 (D): HA 4.450 4.450 4.790 -0.340 RESID 12 (D): CA 54.846 54.846 53.832 1.014 RESID 12 (D): CB 39.776 39.776 40.631 -0.855 RESID 12 (D): H 8.649 8.649 7.932 0.717 RESID 13 (G): N 107.940 107.940 107.111 0.829 RESID 13 (G): CA 46.260 46.260 45.574 0.686 RESID 13 (G): H 8.546 8.546 7.667 0.879 RESID 14 (G): N 108.342 108.342 105.665 2.677 RESID 14 (G): CA 45.480 45.480 44.912 0.568 RESID 14 (G): H 8.171 8.171 8.009 0.162 RESID 15 (K): N 120.019 120.019 119.501 0.518 RESID 15 (K): HA 4.378 4.378 4.667 -0.289 RESID 15 (K): CA 55.874 55.874 54.862 1.012 RESID 15 (K): CB 33.597 33.597 35.230 -1.633 RESID 15 (K): H 7.709 7.709 7.866 -0.157 RESID 16 (A): N 123.520 123.520 123.324 0.196 RESID 16 (A): HA 4.646 4.646 4.579 0.067 RESID 16 (A): CB 19.305 19.305 19.332 -0.027 RESID 16 (A): H 8.288 8.288 8.269 0.019 RESID 17 (C): HA 4.870 4.870 4.643 0.227 RESID 17 (C): CB 40.951 40.951 30.926 10.025 RESID 17 (C): H 8.916 8.916 8.624 0.292 RESID 18 (R): N 122.376 122.376 122.408 -0.032 RESID 18 (R): HA 4.811 4.811 4.692 0.119 RESID 18 (R): CB 31.645 31.645 29.676 1.969 RESID 18 (R): H 8.546 8.546 8.623 -0.077 RESID 19 (E): HA 4.611 4.611 4.064 0.547 RESID 19 (E): CB 31.571 31.571 29.998 1.573 RESID 19 (E): H 8.997 8.997 7.781 1.216 RESID 20 (V): N 123.513 123.513 124.894 -1.381 RESID 20 (V): HA 4.682 4.682 3.958 0.724 RESID 20 (V): CB 33.366 33.366 32.430 0.936 RESID 20 (V): H 8.581 8.581 8.247 0.334 RESID 21 (K): HA 4.722 4.722 4.802 -0.080 RESID 21 (K): CB 34.934 34.934 35.947 -1.013 RESID 21 (K): H 8.902 8.902 8.821 0.081 RESID 22 (C): HA 5.391 5.391 5.483 -0.092 RESID 22 (C): CB 39.670 39.670 29.914 9.756 RESID 22 (C): H 8.986 8.986 8.836 0.150 RESID 23 (K): N 122.935 122.935 123.457 -0.522 RESID 23 (K): HA 4.575 4.575 4.752 -0.177 RESID 23 (K): CB 34.782 34.782 34.745 0.037 RESID 23 (K): H 8.844 8.844 9.242 -0.398 RESID 24 (T): N 117.783 117.783 117.717 0.066 RESID 24 (T): HA 4.494 4.494 4.354 0.140 RESID 24 (T): CA 62.443 62.443 62.295 0.148 RESID 24 (T): CB 69.712 69.712 69.386 0.326 RESID 24 (T): H 8.518 8.518 8.434 0.084 N HA C CA CB H RESID 3 (S): 0.384 -0.100 ----- ----- -0.904 0.303 RESID 4 (C): 0.587 -0.196 ----- ----- 10.366 -0.050 RESID 5 (E): 0.167 -0.195 ----- ----- -0.581 -0.667 RESID 6 (T): 0.802 -0.047 ----- ----- 0.030 -0.089 RESID 7 (F): ----- -0.151 ----- ----- 0.723 1.343 RESID 8 (I): -0.454 -0.421 ----- ----- -0.264 0.128 RESID 9 (V): 0.836 -0.026 ----- ----- -0.322 0.683 RESID 10 (A): 3.020 -0.261 ----- ----- 1.187 -0.139 RESID 11 (C): -2.269 0.585 ----- ----- 15.821 0.158 RESID 12 (D): 0.514 -0.340 ----- 1.014 -0.855 0.717 RESID 13 (G): 0.829 ----- ----- 0.686 ----- 0.879 RESID 14 (G): 2.677 ----- ----- 0.568 ----- 0.162 RESID 15 (K): 0.518 -0.289 ----- 1.012 -1.633 -0.157 RESID 16 (A): 0.196 0.067 ----- ----- -0.027 0.019 RESID 17 (C): ----- 0.227 ----- ----- 10.025 0.292 RESID 18 (R): -0.032 0.119 ----- ----- 1.969 -0.077 RESID 19 (E): ----- 0.547 ----- ----- 1.573 1.216 RESID 20 (V): -1.381 0.724 ----- ----- 0.936 0.334 RESID 21 (K): ----- -0.080 ----- ----- -1.013 0.081 RESID 22 (C): ----- -0.092 ----- ----- 9.756 0.150 RESID 23 (K): -0.522 -0.177 ----- ----- 0.037 -0.398 RESID 24 (T): 0.066 0.140 ----- 0.148 0.326 0.084 DATA CS_STAT_INFO N RMS: 1.259 ppm Count: 17 Average Difference: -0.349 +/- 1.247 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 25 Average Difference: -0.027 +/- 0.290 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: 0.757 ppm Count: 5 Average Difference: -0.686 +/- 0.360 ppm DATA CS_STAT_INFO CB RMS: 5.203 ppm Count: 21 Average Difference: -2.244 +/- 4.810 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 23 Average Difference: -0.236 +/- 0.478 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.625 0.114 RESID 2 (K): CB 34.071 34.071 34.488 -0.417 RESID 2 (K): H 8.713 8.713 8.239 0.474 RESID 3 (S): N 119.185 119.185 119.020 0.165 RESID 3 (S): HA 4.634 4.634 4.738 -0.104 RESID 3 (S): CB 64.237 64.237 64.062 0.175 RESID 3 (S): H 8.714 8.714 8.351 0.363 RESID 4 (C): N 123.655 123.655 124.675 -1.020 RESID 4 (C): HA 5.304 5.304 5.546 -0.242 RESID 4 (C): CB 42.045 42.045 31.854 10.191 RESID 4 (C): H 8.709 8.709 8.843 -0.134 RESID 5 (E): N 122.846 122.846 122.819 0.027 RESID 5 (E): HA 4.530 4.530 4.677 -0.147 RESID 5 (E): CB 32.354 32.354 32.568 -0.214 RESID 5 (E): H 8.754 8.754 9.187 -0.433 RESID 6 (T): N 117.072 117.072 115.750 1.322 RESID 6 (T): HA 4.837 4.837 5.224 -0.387 RESID 6 (T): CB 69.935 69.935 70.091 -0.156 RESID 6 (T): H 8.314 8.314 8.337 -0.023 RESID 7 (F): HA 4.798 4.798 4.950 -0.152 RESID 7 (F): CB 41.581 41.581 40.825 0.756 RESID 7 (F): H 9.018 9.018 7.852 1.166 RESID 8 (I): N 121.914 121.914 122.627 -0.713 RESID 8 (I): HA 4.694 4.694 5.197 -0.503 RESID 8 (I): CB 37.983 37.983 38.442 -0.459 RESID 8 (I): H 8.542 8.542 8.418 0.124 RESID 9 (V): N 125.551 125.551 123.784 1.767 RESID 9 (V): HA 4.555 4.555 4.706 -0.151 RESID 9 (V): CB 35.122 35.122 35.838 -0.716 RESID 9 (V): H 8.714 8.714 8.101 0.613 RESID 10 (A): N 126.210 126.210 123.786 2.424 RESID 10 (A): HA 4.646 4.646 4.945 -0.299 RESID 10 (A): CB 18.917 18.917 17.755 1.162 RESID 10 (A): H 8.405 8.405 8.567 -0.162 RESID 11 (C): N 120.017 120.017 121.796 -1.779 RESID 11 (C): HA 4.930 4.930 4.315 0.615 RESID 11 (C): CB 42.835 42.835 27.103 15.732 RESID 11 (C): H 8.599 8.599 8.486 0.113 RESID 12 (D): N 119.719 119.719 119.683 0.036 RESID 12 (D): HA 4.450 4.450 4.756 -0.306 RESID 12 (D): CA 54.846 54.846 53.915 0.931 RESID 12 (D): CB 39.776 39.776 39.890 -0.114 RESID 12 (D): H 8.649 8.649 8.037 0.612 RESID 13 (G): N 107.940 107.940 107.878 0.062 RESID 13 (G): CA 46.260 46.260 45.495 0.765 RESID 13 (G): H 8.546 8.546 7.801 0.745 RESID 14 (G): N 108.342 108.342 105.757 2.585 RESID 14 (G): CA 45.480 45.480 45.026 0.454 RESID 14 (G): H 8.171 8.171 8.187 -0.016 RESID 15 (K): N 120.019 120.019 120.309 -0.290 RESID 15 (K): HA 4.378 4.378 4.263 0.115 RESID 15 (K): CA 55.874 55.874 56.066 -0.192 RESID 15 (K): CB 33.597 33.597 32.812 0.784 RESID 15 (K): H 7.709 7.709 7.911 -0.202 RESID 16 (A): N 123.520 123.520 122.414 1.106 RESID 16 (A): HA 4.646 4.646 4.478 0.168 RESID 16 (A): CB 19.305 19.305 19.356 -0.051 RESID 16 (A): H 8.288 8.288 8.217 0.071 RESID 17 (C): HA 4.870 4.870 4.686 0.184 RESID 17 (C): CB 40.951 40.951 30.878 10.073 RESID 17 (C): H 8.916 8.916 8.219 0.697 RESID 18 (R): N 122.376 122.376 122.230 0.146 RESID 18 (R): HA 4.811 4.811 4.856 -0.045 RESID 18 (R): CB 31.645 31.645 30.040 1.605 RESID 18 (R): H 8.546 8.546 8.510 0.036 RESID 19 (E): HA 4.611 4.611 4.099 0.512 RESID 19 (E): CB 31.571 31.571 30.588 0.983 RESID 19 (E): H 8.997 8.997 7.783 1.214 RESID 20 (V): N 123.513 123.513 121.979 1.534 RESID 20 (V): HA 4.682 4.682 4.403 0.279 RESID 20 (V): CB 33.366 33.366 33.331 0.035 RESID 20 (V): H 8.581 8.581 8.109 0.472 RESID 21 (K): HA 4.722 4.722 4.739 -0.017 RESID 21 (K): CB 34.934 34.934 35.291 -0.357 RESID 21 (K): H 8.902 8.902 8.627 0.275 RESID 22 (C): HA 5.391 5.391 5.603 -0.212 RESID 22 (C): CB 39.670 39.670 30.618 9.052 RESID 22 (C): H 8.986 8.986 8.704 0.282 RESID 23 (K): N 122.935 122.935 122.760 0.175 RESID 23 (K): HA 4.575 4.575 4.732 -0.157 RESID 23 (K): CB 34.782 34.782 35.143 -0.361 RESID 23 (K): H 8.844 8.844 9.325 -0.481 RESID 24 (T): N 117.783 117.783 120.006 -2.223 RESID 24 (T): HA 4.494 4.494 4.339 0.155 RESID 24 (T): CA 62.443 62.443 63.561 -1.118 RESID 24 (T): CB 69.712 69.712 68.733 0.979 RESID 24 (T): H 8.518 8.518 8.514 0.004 N HA C CA CB H RESID 3 (S): 0.165 -0.104 ----- ----- 0.175 0.363 RESID 4 (C): -1.020 -0.242 ----- ----- 10.191 -0.134 RESID 5 (E): 0.027 -0.147 ----- ----- -0.214 -0.433 RESID 6 (T): 1.322 -0.387 ----- ----- -0.156 -0.023 RESID 7 (F): ----- -0.152 ----- ----- 0.756 1.166 RESID 8 (I): -0.713 -0.503 ----- ----- -0.459 0.124 RESID 9 (V): 1.767 -0.151 ----- ----- -0.716 0.613 RESID 10 (A): 2.424 -0.299 ----- ----- 1.162 -0.162 RESID 11 (C): -1.779 0.615 ----- ----- 15.732 0.113 RESID 12 (D): 0.036 -0.306 ----- 0.931 -0.114 0.612 RESID 13 (G): 0.062 ----- ----- 0.765 ----- 0.745 RESID 14 (G): 2.585 ----- ----- 0.454 ----- -0.016 RESID 15 (K): -0.290 0.115 ----- -0.192 0.784 -0.202 RESID 16 (A): 1.106 0.168 ----- ----- -0.051 0.071 RESID 17 (C): ----- 0.184 ----- ----- 10.073 0.697 RESID 18 (R): 0.146 -0.045 ----- ----- 1.605 0.036 RESID 19 (E): ----- 0.512 ----- ----- 0.983 1.214 RESID 20 (V): 1.534 0.279 ----- ----- 0.035 0.472 RESID 21 (K): ----- -0.017 ----- ----- -0.357 0.275 RESID 22 (C): ----- -0.212 ----- ----- 9.052 0.282 RESID 23 (K): 0.175 -0.157 ----- ----- -0.361 -0.481 RESID 24 (T): -2.223 0.155 ----- -1.118 0.979 0.004 DATA CS_STAT_INFO N RMS: 1.347 ppm Count: 17 Average Difference: -0.313 +/- 1.350 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 25 Average Difference: -0.009 +/- 0.279 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: 0.767 ppm Count: 5 Average Difference: -0.168 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 5.085 ppm Count: 21 Average Difference: -2.318 +/- 4.638 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 23 Average Difference: -0.253 +/- 0.449 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.544 0.195 RESID 2 (K): CB 34.071 34.071 33.661 0.410 RESID 2 (K): H 8.713 8.713 8.239 0.474 RESID 3 (S): N 119.185 119.185 118.393 0.792 RESID 3 (S): HA 4.634 4.634 4.775 -0.141 RESID 3 (S): CB 64.237 64.237 64.265 -0.028 RESID 3 (S): H 8.714 8.714 8.347 0.367 RESID 4 (C): N 123.655 123.655 124.776 -1.121 RESID 4 (C): HA 5.304 5.304 5.583 -0.279 RESID 4 (C): CB 42.045 42.045 31.370 10.675 RESID 4 (C): H 8.709 8.709 8.934 -0.225 RESID 5 (E): N 122.846 122.846 122.870 -0.024 RESID 5 (E): HA 4.530 4.530 4.686 -0.156 RESID 5 (E): CB 32.354 32.354 32.494 -0.140 RESID 5 (E): H 8.754 8.754 9.163 -0.409 RESID 6 (T): N 117.072 117.072 115.221 1.851 RESID 6 (T): HA 4.837 4.837 5.210 -0.373 RESID 6 (T): CB 69.935 69.935 70.242 -0.307 RESID 6 (T): H 8.314 8.314 8.311 0.003 RESID 7 (F): HA 4.798 4.798 5.000 -0.202 RESID 7 (F): CB 41.581 41.581 40.453 1.128 RESID 7 (F): H 9.018 9.018 7.876 1.142 RESID 8 (I): N 121.914 121.914 122.284 -0.370 RESID 8 (I): HA 4.694 4.694 5.130 -0.436 RESID 8 (I): CB 37.983 37.983 37.986 -0.003 RESID 8 (I): H 8.542 8.542 8.423 0.119 RESID 9 (V): N 125.551 125.551 123.448 2.103 RESID 9 (V): HA 4.555 4.555 4.667 -0.112 RESID 9 (V): CB 35.122 35.122 35.908 -0.786 RESID 9 (V): H 8.714 8.714 8.012 0.702 RESID 10 (A): N 126.210 126.210 123.347 2.863 RESID 10 (A): HA 4.646 4.646 4.922 -0.276 RESID 10 (A): CB 18.917 18.917 17.613 1.304 RESID 10 (A): H 8.405 8.405 8.591 -0.186 RESID 11 (C): N 120.017 120.017 121.606 -1.589 RESID 11 (C): HA 4.930 4.930 4.315 0.615 RESID 11 (C): CB 42.835 42.835 27.158 15.677 RESID 11 (C): H 8.599 8.599 8.468 0.131 RESID 12 (D): N 119.719 119.719 118.945 0.774 RESID 12 (D): HA 4.450 4.450 4.765 -0.315 RESID 12 (D): CA 54.846 54.846 53.800 1.046 RESID 12 (D): CB 39.776 39.776 40.379 -0.603 RESID 12 (D): H 8.649 8.649 8.351 0.298 RESID 13 (G): N 107.940 107.940 107.874 0.066 RESID 13 (G): CA 46.260 46.260 45.642 0.618 RESID 13 (G): H 8.546 8.546 7.699 0.847 RESID 14 (G): N 108.342 108.342 106.243 2.099 RESID 14 (G): CA 45.480 45.480 44.903 0.577 RESID 14 (G): H 8.171 8.171 8.244 -0.073 RESID 15 (K): N 120.019 120.019 120.200 -0.181 RESID 15 (K): HA 4.378 4.378 4.261 0.117 RESID 15 (K): CA 55.874 55.874 56.136 -0.262 RESID 15 (K): CB 33.597 33.597 33.015 0.582 RESID 15 (K): H 7.709 7.709 7.866 -0.157 RESID 16 (A): N 123.520 123.520 122.104 1.416 RESID 16 (A): HA 4.646 4.646 4.504 0.142 RESID 16 (A): CB 19.305 19.305 19.582 -0.277 RESID 16 (A): H 8.288 8.288 8.187 0.101 RESID 17 (C): HA 4.870 4.870 4.683 0.187 RESID 17 (C): CB 40.951 40.951 31.073 9.878 RESID 17 (C): H 8.916 8.916 8.342 0.574 RESID 18 (R): N 122.376 122.376 122.429 -0.053 RESID 18 (R): HA 4.811 4.811 4.849 -0.038 RESID 18 (R): CB 31.645 31.645 29.747 1.898 RESID 18 (R): H 8.546 8.546 8.478 0.068 RESID 19 (E): HA 4.611 4.611 4.102 0.509 RESID 19 (E): CB 31.571 31.571 30.559 1.012 RESID 19 (E): H 8.997 8.997 7.706 1.291 RESID 20 (V): N 123.513 123.513 122.274 1.239 RESID 20 (V): HA 4.682 4.682 4.371 0.311 RESID 20 (V): CB 33.366 33.366 33.276 0.090 RESID 20 (V): H 8.581 8.581 8.142 0.439 RESID 21 (K): HA 4.722 4.722 4.746 -0.024 RESID 21 (K): CB 34.934 34.934 35.222 -0.288 RESID 21 (K): H 8.902 8.902 8.666 0.236 RESID 22 (C): HA 5.391 5.391 5.362 0.029 RESID 22 (C): CB 39.670 39.670 29.195 10.475 RESID 22 (C): H 8.986 8.986 8.714 0.272 RESID 23 (K): N 122.935 122.935 124.368 -1.433 RESID 23 (K): HA 4.575 4.575 4.758 -0.183 RESID 23 (K): CB 34.782 34.782 35.331 -0.549 RESID 23 (K): H 8.844 8.844 9.179 -0.335 RESID 24 (T): N 117.783 117.783 116.947 0.836 RESID 24 (T): HA 4.494 4.494 4.598 -0.104 RESID 24 (T): CA 62.443 62.443 61.582 0.861 RESID 24 (T): CB 69.712 69.712 69.240 0.472 RESID 24 (T): H 8.518 8.518 8.391 0.127 N HA C CA CB H RESID 3 (S): 0.792 -0.141 ----- ----- -0.028 0.367 RESID 4 (C): -1.121 -0.279 ----- ----- 10.675 -0.225 RESID 5 (E): -0.024 -0.156 ----- ----- -0.140 -0.409 RESID 6 (T): 1.851 -0.373 ----- ----- -0.307 0.003 RESID 7 (F): ----- -0.202 ----- ----- 1.128 1.142 RESID 8 (I): -0.370 -0.436 ----- ----- -0.003 0.119 RESID 9 (V): 2.103 -0.112 ----- ----- -0.786 0.702 RESID 10 (A): 2.863 -0.276 ----- ----- 1.304 -0.186 RESID 11 (C): -1.589 0.615 ----- ----- 15.677 0.131 RESID 12 (D): 0.774 -0.315 ----- 1.046 -0.603 0.298 RESID 13 (G): 0.066 ----- ----- 0.618 ----- 0.847 RESID 14 (G): 2.099 ----- ----- 0.577 ----- -0.073 RESID 15 (K): -0.181 0.117 ----- -0.262 0.582 -0.157 RESID 16 (A): 1.416 0.142 ----- ----- -0.277 0.101 RESID 17 (C): ----- 0.187 ----- ----- 9.878 0.574 RESID 18 (R): -0.053 -0.038 ----- ----- 1.898 0.068 RESID 19 (E): ----- 0.509 ----- ----- 1.012 1.291 RESID 20 (V): 1.239 0.311 ----- ----- 0.090 0.439 RESID 21 (K): ----- -0.024 ----- ----- -0.288 0.236 RESID 22 (C): ----- 0.029 ----- ----- 10.475 0.272 RESID 23 (K): -1.433 -0.183 ----- ----- -0.549 -0.335 RESID 24 (T): 0.836 -0.104 ----- 0.861 0.472 0.127 DATA CS_STAT_INFO N RMS: 1.370 ppm Count: 17 Average Difference: -0.545 +/- 1.296 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 25 Average Difference: -0.008 +/- 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: 0.724 ppm Count: 5 Average Difference: -0.568 +/- 0.501 ppm DATA CS_STAT_INFO CB RMS: 5.241 ppm Count: 21 Average Difference: -2.410 +/- 4.769 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 23 Average Difference: -0.252 +/- 0.441 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.732 0.007 RESID 2 (K): CB 34.071 34.071 35.000 -0.929 RESID 2 (K): H 8.713 8.713 8.222 0.491 RESID 3 (S): N 119.185 119.185 119.175 0.010 RESID 3 (S): HA 4.634 4.634 4.787 -0.153 RESID 3 (S): CB 64.237 64.237 64.365 -0.128 RESID 3 (S): H 8.714 8.714 8.416 0.298 RESID 4 (C): N 123.655 123.655 124.218 -0.563 RESID 4 (C): HA 5.304 5.304 5.436 -0.132 RESID 4 (C): CB 42.045 42.045 31.398 10.647 RESID 4 (C): H 8.709 8.709 8.888 -0.179 RESID 5 (E): N 122.846 122.846 121.475 1.371 RESID 5 (E): HA 4.530 4.530 4.628 -0.098 RESID 5 (E): CB 32.354 32.354 32.387 -0.033 RESID 5 (E): H 8.754 8.754 9.056 -0.302 RESID 6 (T): N 117.072 117.072 115.578 1.494 RESID 6 (T): HA 4.837 4.837 5.226 -0.389 RESID 6 (T): CB 69.935 69.935 70.351 -0.416 RESID 6 (T): H 8.314 8.314 8.376 -0.062 RESID 7 (F): HA 4.798 4.798 4.987 -0.189 RESID 7 (F): CB 41.581 41.581 41.278 0.303 RESID 7 (F): H 9.018 9.018 7.846 1.172 RESID 8 (I): N 121.914 121.914 122.201 -0.287 RESID 8 (I): HA 4.694 4.694 5.147 -0.453 RESID 8 (I): CB 37.983 37.983 38.521 -0.538 RESID 8 (I): H 8.542 8.542 8.395 0.147 RESID 9 (V): N 125.551 125.551 124.015 1.536 RESID 9 (V): HA 4.555 4.555 4.653 -0.098 RESID 9 (V): CB 35.122 35.122 35.762 -0.640 RESID 9 (V): H 8.714 8.714 8.088 0.626 RESID 10 (A): N 126.210 126.210 123.837 2.373 RESID 10 (A): HA 4.646 4.646 4.832 -0.186 RESID 10 (A): CB 18.917 18.917 17.663 1.254 RESID 10 (A): H 8.405 8.405 8.601 -0.196 RESID 11 (C): N 120.017 120.017 122.295 -2.278 RESID 11 (C): HA 4.930 4.930 4.351 0.579 RESID 11 (C): CB 42.835 42.835 26.970 15.865 RESID 11 (C): H 8.599 8.599 8.462 0.137 RESID 12 (D): N 119.719 119.719 118.924 0.795 RESID 12 (D): HA 4.450 4.450 4.759 -0.309 RESID 12 (D): CA 54.846 54.846 54.157 0.689 RESID 12 (D): CB 39.776 39.776 40.640 -0.864 RESID 12 (D): H 8.649 8.649 7.948 0.701 RESID 13 (G): N 107.940 107.940 108.701 -0.761 RESID 13 (G): CA 46.260 46.260 45.701 0.559 RESID 13 (G): H 8.546 8.546 7.633 0.913 RESID 14 (G): N 108.342 108.342 105.774 2.568 RESID 14 (G): CA 45.480 45.480 44.933 0.547 RESID 14 (G): H 8.171 8.171 8.039 0.132 RESID 15 (K): N 120.019 120.019 119.590 0.429 RESID 15 (K): HA 4.378 4.378 4.665 -0.287 RESID 15 (K): CA 55.874 55.874 54.908 0.966 RESID 15 (K): CB 33.597 33.597 35.087 -1.490 RESID 15 (K): H 7.709 7.709 7.839 -0.130 RESID 16 (A): N 123.520 123.520 123.619 -0.099 RESID 16 (A): HA 4.646 4.646 4.571 0.075 RESID 16 (A): CB 19.305 19.305 19.252 0.053 RESID 16 (A): H 8.288 8.288 8.273 0.015 RESID 17 (C): HA 4.870 4.870 4.679 0.191 RESID 17 (C): CB 40.951 40.951 31.002 9.949 RESID 17 (C): H 8.916 8.916 8.326 0.590 RESID 18 (R): N 122.376 122.376 122.711 -0.335 RESID 18 (R): HA 4.811 4.811 4.787 0.024 RESID 18 (R): CB 31.645 31.645 29.425 2.220 RESID 18 (R): H 8.546 8.546 8.571 -0.025 RESID 19 (E): HA 4.611 4.611 4.070 0.541 RESID 19 (E): CB 31.571 31.571 30.277 1.294 RESID 19 (E): H 8.997 8.997 7.660 1.337 RESID 20 (V): N 123.513 123.513 124.485 -0.972 RESID 20 (V): HA 4.682 4.682 4.334 0.348 RESID 20 (V): CB 33.366 33.366 33.101 0.265 RESID 20 (V): H 8.581 8.581 8.302 0.279 RESID 21 (K): HA 4.722 4.722 4.855 -0.133 RESID 21 (K): CB 34.934 34.934 36.074 -1.140 RESID 21 (K): H 8.902 8.902 8.819 0.083 RESID 22 (C): HA 5.391 5.391 5.518 -0.127 RESID 22 (C): CB 39.670 39.670 30.332 9.338 RESID 22 (C): H 8.986 8.986 8.544 0.442 RESID 23 (K): N 122.935 122.935 123.130 -0.195 RESID 23 (K): HA 4.575 4.575 4.721 -0.146 RESID 23 (K): CB 34.782 34.782 35.246 -0.464 RESID 23 (K): H 8.844 8.844 9.192 -0.348 RESID 24 (T): N 117.783 117.783 115.780 2.003 RESID 24 (T): HA 4.494 4.494 4.401 0.093 RESID 24 (T): CA 62.443 62.443 61.926 0.517 RESID 24 (T): CB 69.712 69.712 69.290 0.423 RESID 24 (T): H 8.518 8.518 8.378 0.140 N HA C CA CB H RESID 3 (S): 0.010 -0.153 ----- ----- -0.128 0.298 RESID 4 (C): -0.563 -0.132 ----- ----- 10.647 -0.179 RESID 5 (E): 1.371 -0.098 ----- ----- -0.033 -0.302 RESID 6 (T): 1.494 -0.389 ----- ----- -0.416 -0.062 RESID 7 (F): ----- -0.189 ----- ----- 0.303 1.172 RESID 8 (I): -0.287 -0.453 ----- ----- -0.538 0.147 RESID 9 (V): 1.536 -0.098 ----- ----- -0.640 0.626 RESID 10 (A): 2.373 -0.186 ----- ----- 1.254 -0.196 RESID 11 (C): -2.278 0.579 ----- ----- 15.865 0.137 RESID 12 (D): 0.795 -0.309 ----- 0.689 -0.864 0.701 RESID 13 (G): -0.761 ----- ----- 0.559 ----- 0.913 RESID 14 (G): 2.568 ----- ----- 0.547 ----- 0.132 RESID 15 (K): 0.429 -0.287 ----- 0.966 -1.490 -0.130 RESID 16 (A): -0.099 0.075 ----- ----- 0.053 0.015 RESID 17 (C): ----- 0.191 ----- ----- 9.949 0.590 RESID 18 (R): -0.335 0.024 ----- ----- 2.220 -0.025 RESID 19 (E): ----- 0.541 ----- ----- 1.294 1.337 RESID 20 (V): -0.972 0.348 ----- ----- 0.265 0.279 RESID 21 (K): ----- -0.133 ----- ----- -1.140 0.083 RESID 22 (C): ----- -0.127 ----- ----- 9.338 0.442 RESID 23 (K): -0.195 -0.146 ----- ----- -0.464 -0.348 RESID 24 (T): 2.003 0.093 ----- 0.517 0.423 0.140 DATA CS_STAT_INFO N RMS: 1.346 ppm Count: 17 Average Difference: -0.417 +/- 1.319 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 25 Average Difference: 0.011 +/- 0.266 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: 5 Average Difference: -0.656 +/- 0.186 ppm DATA CS_STAT_INFO CB RMS: 5.192 ppm Count: 21 Average Difference: -2.141 +/- 4.846 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 23 Average Difference: -0.272 +/- 0.453 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.715 0.024 RESID 2 (K): CB 34.071 34.071 34.514 -0.443 RESID 2 (K): H 8.713 8.713 8.221 0.492 RESID 3 (S): N 119.185 119.185 117.085 2.100 RESID 3 (S): HA 4.634 4.634 4.797 -0.163 RESID 3 (S): CB 64.237 64.237 64.949 -0.712 RESID 3 (S): H 8.714 8.714 8.411 0.303 RESID 4 (C): N 123.655 123.655 125.240 -1.585 RESID 4 (C): HA 5.304 5.304 5.557 -0.253 RESID 4 (C): CB 42.045 42.045 31.394 10.651 RESID 4 (C): H 8.709 8.709 8.908 -0.199 RESID 5 (E): N 122.846 122.846 123.317 -0.471 RESID 5 (E): HA 4.530 4.530 4.724 -0.194 RESID 5 (E): CB 32.354 32.354 32.674 -0.320 RESID 5 (E): H 8.754 8.754 9.153 -0.399 RESID 6 (T): N 117.072 117.072 115.770 1.302 RESID 6 (T): HA 4.837 4.837 5.160 -0.323 RESID 6 (T): CB 69.935 69.935 70.040 -0.105 RESID 6 (T): H 8.314 8.314 8.344 -0.030 RESID 7 (F): HA 4.798 4.798 4.959 -0.161 RESID 7 (F): CB 41.581 41.581 40.830 0.751 RESID 7 (F): H 9.018 9.018 7.825 1.193 RESID 8 (I): N 121.914 121.914 122.576 -0.662 RESID 8 (I): HA 4.694 4.694 5.176 -0.482 RESID 8 (I): CB 37.983 37.983 38.332 -0.349 RESID 8 (I): H 8.542 8.542 8.434 0.108 RESID 9 (V): N 125.551 125.551 124.857 0.694 RESID 9 (V): HA 4.555 4.555 4.593 -0.038 RESID 9 (V): CB 35.122 35.122 35.410 -0.288 RESID 9 (V): H 8.714 8.714 8.050 0.664 RESID 10 (A): N 126.210 126.210 123.153 3.057 RESID 10 (A): HA 4.646 4.646 4.930 -0.284 RESID 10 (A): CB 18.917 18.917 17.749 1.168 RESID 10 (A): H 8.405 8.405 8.510 -0.105 RESID 11 (C): N 120.017 120.017 121.678 -1.661 RESID 11 (C): HA 4.930 4.930 4.309 0.621 RESID 11 (C): CB 42.835 42.835 27.130 15.705 RESID 11 (C): H 8.599 8.599 8.471 0.128 RESID 12 (D): N 119.719 119.719 119.604 0.115 RESID 12 (D): HA 4.450 4.450 4.730 -0.280 RESID 12 (D): CA 54.846 54.846 54.079 0.767 RESID 12 (D): CB 39.776 39.776 40.062 -0.286 RESID 12 (D): H 8.649 8.649 8.086 0.563 RESID 13 (G): N 107.940 107.940 108.029 -0.089 RESID 13 (G): CA 46.260 46.260 45.482 0.778 RESID 13 (G): H 8.546 8.546 7.819 0.727 RESID 14 (G): N 108.342 108.342 106.216 2.126 RESID 14 (G): CA 45.480 45.480 44.907 0.573 RESID 14 (G): H 8.171 8.171 8.245 -0.074 RESID 15 (K): N 120.019 120.019 120.183 -0.164 RESID 15 (K): HA 4.378 4.378 4.261 0.117 RESID 15 (K): CA 55.874 55.874 56.136 -0.262 RESID 15 (K): CB 33.597 33.597 33.018 0.579 RESID 15 (K): H 7.709 7.709 7.863 -0.154 RESID 16 (A): N 123.520 123.520 122.180 1.340 RESID 16 (A): HA 4.646 4.646 4.511 0.135 RESID 16 (A): CB 19.305 19.305 19.522 -0.217 RESID 16 (A): H 8.288 8.288 8.196 0.092 RESID 17 (C): HA 4.870 4.870 4.689 0.181 RESID 17 (C): CB 40.951 40.951 31.047 9.904 RESID 17 (C): H 8.916 8.916 8.276 0.640 RESID 18 (R): N 122.376 122.376 122.022 0.354 RESID 18 (R): HA 4.811 4.811 4.854 -0.043 RESID 18 (R): CB 31.645 31.645 30.068 1.577 RESID 18 (R): H 8.546 8.546 8.505 0.041 RESID 19 (E): HA 4.611 4.611 4.112 0.499 RESID 19 (E): CB 31.571 31.571 30.577 0.994 RESID 19 (E): H 8.997 8.997 7.803 1.194 RESID 20 (V): N 123.513 123.513 121.852 1.661 RESID 20 (V): HA 4.682 4.682 4.392 0.290 RESID 20 (V): CB 33.366 33.366 33.297 0.069 RESID 20 (V): H 8.581 8.581 8.142 0.439 RESID 21 (K): HA 4.722 4.722 4.760 -0.038 RESID 21 (K): CB 34.934 34.934 35.024 -0.090 RESID 21 (K): H 8.902 8.902 8.582 0.320 RESID 22 (C): HA 5.391 5.391 5.514 -0.123 RESID 22 (C): CB 39.670 39.670 30.333 9.337 RESID 22 (C): H 8.986 8.986 8.647 0.339 RESID 23 (K): N 122.935 122.935 123.558 -0.623 RESID 23 (K): HA 4.575 4.575 4.753 -0.178 RESID 23 (K): CB 34.782 34.782 34.469 0.313 RESID 23 (K): H 8.844 8.844 9.234 -0.390 RESID 24 (T): N 117.783 117.783 116.861 0.922 RESID 24 (T): HA 4.494 4.494 4.495 -0.001 RESID 24 (T): CA 62.443 62.443 62.112 0.331 RESID 24 (T): CB 69.712 69.712 69.248 0.464 RESID 24 (T): H 8.518 8.518 8.439 0.079 N HA C CA CB H RESID 3 (S): 2.100 -0.163 ----- ----- -0.712 0.303 RESID 4 (C): -1.585 -0.253 ----- ----- 10.651 -0.199 RESID 5 (E): -0.471 -0.194 ----- ----- -0.320 -0.399 RESID 6 (T): 1.302 -0.323 ----- ----- -0.105 -0.030 RESID 7 (F): ----- -0.161 ----- ----- 0.751 1.193 RESID 8 (I): -0.662 -0.482 ----- ----- -0.349 0.108 RESID 9 (V): 0.694 -0.038 ----- ----- -0.288 0.664 RESID 10 (A): 3.057 -0.284 ----- ----- 1.168 -0.105 RESID 11 (C): -1.661 0.621 ----- ----- 15.705 0.128 RESID 12 (D): 0.115 -0.280 ----- 0.767 -0.286 0.563 RESID 13 (G): -0.089 ----- ----- 0.778 ----- 0.727 RESID 14 (G): 2.126 ----- ----- 0.573 ----- -0.074 RESID 15 (K): -0.164 0.117 ----- -0.262 0.579 -0.154 RESID 16 (A): 1.340 0.135 ----- ----- -0.217 0.092 RESID 17 (C): ----- 0.181 ----- ----- 9.904 0.640 RESID 18 (R): 0.354 -0.043 ----- ----- 1.577 0.041 RESID 19 (E): ----- 0.499 ----- ----- 0.994 1.194 RESID 20 (V): 1.661 0.290 ----- ----- 0.069 0.439 RESID 21 (K): ----- -0.038 ----- ----- -0.090 0.320 RESID 22 (C): ----- -0.123 ----- ----- 9.337 0.339 RESID 23 (K): -0.623 -0.178 ----- ----- 0.313 -0.390 RESID 24 (T): 0.922 -0.001 ----- 0.331 0.464 0.079 DATA CS_STAT_INFO N RMS: 1.379 ppm Count: 17 Average Difference: -0.495 +/- 1.327 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 25 Average Difference: -0.004 +/- 0.268 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: 0.583 ppm Count: 5 Average Difference: -0.438 +/- 0.431 ppm DATA CS_STAT_INFO CB RMS: 5.130 ppm Count: 21 Average Difference: -2.319 +/- 4.688 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 23 Average Difference: -0.260 +/- 0.436 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.636 0.103 RESID 2 (K): CB 34.071 34.071 33.958 0.113 RESID 2 (K): H 8.713 8.713 8.301 0.412 RESID 3 (S): N 119.185 119.185 120.731 -1.546 RESID 3 (S): HA 4.634 4.634 4.721 -0.087 RESID 3 (S): CB 64.237 64.237 64.546 -0.309 RESID 3 (S): H 8.714 8.714 8.376 0.338 RESID 4 (C): N 123.655 123.655 121.825 1.830 RESID 4 (C): HA 5.304 5.304 5.504 -0.200 RESID 4 (C): CB 42.045 42.045 31.841 10.204 RESID 4 (C): H 8.709 8.709 8.821 -0.112 RESID 5 (E): N 122.846 122.846 122.933 -0.087 RESID 5 (E): HA 4.530 4.530 4.742 -0.212 RESID 5 (E): CB 32.354 32.354 32.910 -0.556 RESID 5 (E): H 8.754 8.754 9.408 -0.654 RESID 6 (T): N 117.072 117.072 116.295 0.777 RESID 6 (T): HA 4.837 4.837 5.055 -0.218 RESID 6 (T): CB 69.935 69.935 70.031 -0.096 RESID 6 (T): H 8.314 8.314 8.386 -0.072 RESID 7 (F): HA 4.798 4.798 4.950 -0.152 RESID 7 (F): CB 41.581 41.581 40.661 0.920 RESID 7 (F): H 9.018 9.018 7.705 1.313 RESID 8 (I): N 121.914 121.914 122.523 -0.609 RESID 8 (I): HA 4.694 4.694 5.122 -0.428 RESID 8 (I): CB 37.983 37.983 38.277 -0.294 RESID 8 (I): H 8.542 8.542 8.398 0.144 RESID 9 (V): N 125.551 125.551 124.136 1.415 RESID 9 (V): HA 4.555 4.555 4.643 -0.088 RESID 9 (V): CB 35.122 35.122 35.722 -0.600 RESID 9 (V): H 8.714 8.714 8.077 0.637 RESID 10 (A): N 126.210 126.210 123.630 2.580 RESID 10 (A): HA 4.646 4.646 4.789 -0.143 RESID 10 (A): CB 18.917 18.917 17.549 1.368 RESID 10 (A): H 8.405 8.405 8.519 -0.114 RESID 11 (C): N 120.017 120.017 121.394 -1.377 RESID 11 (C): HA 4.930 4.930 4.308 0.622 RESID 11 (C): CB 42.835 42.835 27.149 15.686 RESID 11 (C): H 8.599 8.599 8.363 0.236 RESID 12 (D): N 119.719 119.719 119.139 0.580 RESID 12 (D): HA 4.450 4.450 4.818 -0.368 RESID 12 (D): CA 54.846 54.846 53.886 0.960 RESID 12 (D): CB 39.776 39.776 40.451 -0.675 RESID 12 (D): H 8.649 8.649 7.921 0.728 RESID 13 (G): N 107.940 107.940 107.221 0.719 RESID 13 (G): CA 46.260 46.260 45.223 1.037 RESID 13 (G): H 8.546 8.546 7.566 0.980 RESID 14 (G): N 108.342 108.342 105.763 2.579 RESID 14 (G): CA 45.480 45.480 45.180 0.300 RESID 14 (G): H 8.171 8.171 8.127 0.044 RESID 15 (K): N 120.019 120.019 119.754 0.265 RESID 15 (K): HA 4.378 4.378 4.723 -0.345 RESID 15 (K): CA 55.874 55.874 55.037 0.837 RESID 15 (K): CB 33.597 33.597 35.070 -1.473 RESID 15 (K): H 7.709 7.709 7.846 -0.137 RESID 16 (A): N 123.520 123.520 123.553 -0.033 RESID 16 (A): HA 4.646 4.646 4.567 0.079 RESID 16 (A): CB 19.305 19.305 19.491 -0.186 RESID 16 (A): H 8.288 8.288 8.287 0.001 RESID 17 (C): HA 4.870 4.870 4.683 0.187 RESID 17 (C): CB 40.951 40.951 31.014 9.937 RESID 17 (C): H 8.916 8.916 8.360 0.556 RESID 18 (R): N 122.376 122.376 122.342 0.034 RESID 18 (R): HA 4.811 4.811 4.691 0.120 RESID 18 (R): CB 31.645 31.645 29.805 1.840 RESID 18 (R): H 8.546 8.546 8.616 -0.070 RESID 19 (E): HA 4.611 4.611 4.011 0.600 RESID 19 (E): CB 31.571 31.571 29.991 1.580 RESID 19 (E): H 8.997 8.997 7.843 1.154 RESID 20 (V): N 123.513 123.513 124.775 -1.262 RESID 20 (V): HA 4.682 4.682 4.158 0.524 RESID 20 (V): CB 33.366 33.366 32.477 0.889 RESID 20 (V): H 8.581 8.581 8.277 0.304 RESID 21 (K): HA 4.722 4.722 4.833 -0.111 RESID 21 (K): CB 34.934 34.934 35.997 -1.063 RESID 21 (K): H 8.902 8.902 9.036 -0.134 RESID 22 (C): HA 5.391 5.391 5.545 -0.154 RESID 22 (C): CB 39.670 39.670 30.107 9.563 RESID 22 (C): H 8.986 8.986 8.967 0.019 RESID 23 (K): N 122.935 122.935 123.025 -0.090 RESID 23 (K): HA 4.575 4.575 4.735 -0.160 RESID 23 (K): CB 34.782 34.782 35.320 -0.538 RESID 23 (K): H 8.844 8.844 9.254 -0.410 RESID 24 (T): N 117.783 117.783 120.554 -2.771 RESID 24 (T): HA 4.494 4.494 4.413 0.081 RESID 24 (T): CA 62.443 62.443 63.544 -1.101 RESID 24 (T): CB 69.712 69.712 68.829 0.883 RESID 24 (T): H 8.518 8.518 8.529 -0.011 N HA C CA CB H RESID 3 (S): -1.546 -0.087 ----- ----- -0.309 0.338 RESID 4 (C): 1.830 -0.200 ----- ----- 10.204 -0.112 RESID 5 (E): -0.087 -0.212 ----- ----- -0.556 -0.654 RESID 6 (T): 0.777 -0.218 ----- ----- -0.096 -0.072 RESID 7 (F): ----- -0.152 ----- ----- 0.920 1.313 RESID 8 (I): -0.609 -0.428 ----- ----- -0.294 0.144 RESID 9 (V): 1.415 -0.088 ----- ----- -0.600 0.637 RESID 10 (A): 2.580 -0.143 ----- ----- 1.368 -0.114 RESID 11 (C): -1.377 0.622 ----- ----- 15.686 0.236 RESID 12 (D): 0.580 -0.368 ----- 0.960 -0.675 0.728 RESID 13 (G): 0.719 ----- ----- 1.037 ----- 0.980 RESID 14 (G): 2.579 ----- ----- 0.300 ----- 0.044 RESID 15 (K): 0.265 -0.345 ----- 0.837 -1.473 -0.137 RESID 16 (A): -0.033 0.079 ----- ----- -0.186 0.001 RESID 17 (C): ----- 0.187 ----- ----- 9.937 0.556 RESID 18 (R): 0.034 0.120 ----- ----- 1.840 -0.070 RESID 19 (E): ----- 0.600 ----- ----- 1.580 1.154 RESID 20 (V): -1.262 0.524 ----- ----- 0.889 0.304 RESID 21 (K): ----- -0.111 ----- ----- -1.063 -0.134 RESID 22 (C): ----- -0.154 ----- ----- 9.563 0.019 RESID 23 (K): -0.090 -0.160 ----- ----- -0.538 -0.410 RESID 24 (T): -2.771 0.081 ----- -1.101 0.883 -0.011 DATA CS_STAT_INFO N RMS: 1.417 ppm Count: 17 Average Difference: -0.177 +/- 1.449 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 25 Average Difference: 0.014 +/- 0.293 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: 5 Average Difference: -0.407 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 5.143 ppm Count: 21 Average Difference: -2.247 +/- 4.741 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 23 Average Difference: -0.224 +/- 0.488 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.627 0.112 RESID 2 (K): CB 34.071 34.071 34.285 -0.214 RESID 2 (K): H 8.713 8.713 8.197 0.516 RESID 3 (S): N 119.185 119.185 118.650 0.535 RESID 3 (S): HA 4.634 4.634 4.784 -0.150 RESID 3 (S): CB 64.237 64.237 64.376 -0.139 RESID 3 (S): H 8.714 8.714 8.366 0.348 RESID 4 (C): N 123.655 123.655 124.575 -0.920 RESID 4 (C): HA 5.304 5.304 5.516 -0.212 RESID 4 (C): CB 42.045 42.045 31.266 10.779 RESID 4 (C): H 8.709 8.709 8.915 -0.206 RESID 5 (E): N 122.846 122.846 123.265 -0.419 RESID 5 (E): HA 4.530 4.530 4.726 -0.196 RESID 5 (E): CB 32.354 32.354 32.642 -0.288 RESID 5 (E): H 8.754 8.754 9.150 -0.396 RESID 6 (T): N 117.072 117.072 115.362 1.710 RESID 6 (T): HA 4.837 4.837 5.127 -0.290 RESID 6 (T): CB 69.935 69.935 70.066 -0.131 RESID 6 (T): H 8.314 8.314 8.312 0.002 RESID 7 (F): HA 4.798 4.798 4.937 -0.139 RESID 7 (F): CB 41.581 41.581 40.697 0.884 RESID 7 (F): H 9.018 9.018 7.927 1.091 RESID 8 (I): N 121.914 121.914 122.466 -0.552 RESID 8 (I): HA 4.694 4.694 5.178 -0.484 RESID 8 (I): CB 37.983 37.983 38.413 -0.430 RESID 8 (I): H 8.542 8.542 8.430 0.112 RESID 9 (V): N 125.551 125.551 124.833 0.718 RESID 9 (V): HA 4.555 4.555 4.597 -0.042 RESID 9 (V): CB 35.122 35.122 35.365 -0.243 RESID 9 (V): H 8.714 8.714 8.058 0.656 RESID 10 (A): N 126.210 126.210 123.143 3.067 RESID 10 (A): HA 4.646 4.646 4.820 -0.174 RESID 10 (A): CB 18.917 18.917 17.662 1.255 RESID 10 (A): H 8.405 8.405 8.436 -0.031 RESID 11 (C): N 120.017 120.017 120.881 -0.864 RESID 11 (C): HA 4.930 4.930 4.292 0.638 RESID 11 (C): CB 42.835 42.835 27.092 15.743 RESID 11 (C): H 8.599 8.599 8.528 0.071 RESID 12 (D): N 119.719 119.719 118.838 0.881 RESID 12 (D): HA 4.450 4.450 4.771 -0.321 RESID 12 (D): CA 54.846 54.846 53.680 1.166 RESID 12 (D): CB 39.776 39.776 40.588 -0.812 RESID 12 (D): H 8.649 8.649 7.889 0.760 RESID 13 (G): N 107.940 107.940 107.284 0.656 RESID 13 (G): CA 46.260 46.260 45.143 1.117 RESID 13 (G): H 8.546 8.546 7.616 0.930 RESID 14 (G): N 108.342 108.342 105.713 2.629 RESID 14 (G): CA 45.480 45.480 45.187 0.293 RESID 14 (G): H 8.171 8.171 8.115 0.056 RESID 15 (K): N 120.019 120.019 119.876 0.143 RESID 15 (K): HA 4.378 4.378 4.726 -0.348 RESID 15 (K): CA 55.874 55.874 55.072 0.803 RESID 15 (K): CB 33.597 33.597 35.078 -1.481 RESID 15 (K): H 7.709 7.709 7.837 -0.128 RESID 16 (A): N 123.520 123.520 123.672 -0.152 RESID 16 (A): HA 4.646 4.646 4.562 0.084 RESID 16 (A): CB 19.305 19.305 19.382 -0.077 RESID 16 (A): H 8.288 8.288 8.297 -0.009 RESID 17 (C): HA 4.870 4.870 4.682 0.188 RESID 17 (C): CB 40.951 40.951 30.896 10.055 RESID 17 (C): H 8.916 8.916 8.306 0.610 RESID 18 (R): N 122.376 122.376 122.595 -0.219 RESID 18 (R): HA 4.811 4.811 4.837 -0.026 RESID 18 (R): CB 31.645 31.645 29.699 1.946 RESID 18 (R): H 8.546 8.546 8.471 0.075 RESID 19 (E): HA 4.611 4.611 4.091 0.520 RESID 19 (E): CB 31.571 31.571 30.532 1.039 RESID 19 (E): H 8.997 8.997 7.678 1.319 RESID 20 (V): N 123.513 123.513 122.092 1.421 RESID 20 (V): HA 4.682 4.682 4.365 0.317 RESID 20 (V): CB 33.366 33.366 33.243 0.123 RESID 20 (V): H 8.581 8.581 8.121 0.460 RESID 21 (K): HA 4.722 4.722 4.797 -0.075 RESID 21 (K): CB 34.934 34.934 35.918 -0.984 RESID 21 (K): H 8.902 8.902 8.588 0.314 RESID 22 (C): HA 5.391 5.391 5.481 -0.090 RESID 22 (C): CB 39.670 39.670 29.792 9.878 RESID 22 (C): H 8.986 8.986 8.907 0.079 RESID 23 (K): N 122.935 122.935 122.971 -0.036 RESID 23 (K): HA 4.575 4.575 4.743 -0.168 RESID 23 (K): CB 34.782 34.782 35.251 -0.469 RESID 23 (K): H 8.844 8.844 9.192 -0.348 RESID 24 (T): N 117.783 117.783 115.166 2.617 RESID 24 (T): HA 4.494 4.494 4.407 0.087 RESID 24 (T): CA 62.443 62.443 61.330 1.113 RESID 24 (T): CB 69.712 69.712 69.372 0.340 RESID 24 (T): H 8.518 8.518 8.346 0.172 N HA C CA CB H RESID 3 (S): 0.535 -0.150 ----- ----- -0.139 0.348 RESID 4 (C): -0.920 -0.212 ----- ----- 10.779 -0.206 RESID 5 (E): -0.419 -0.196 ----- ----- -0.288 -0.396 RESID 6 (T): 1.710 -0.290 ----- ----- -0.131 0.002 RESID 7 (F): ----- -0.139 ----- ----- 0.884 1.091 RESID 8 (I): -0.552 -0.484 ----- ----- -0.430 0.112 RESID 9 (V): 0.718 -0.042 ----- ----- -0.243 0.656 RESID 10 (A): 3.067 -0.174 ----- ----- 1.255 -0.031 RESID 11 (C): -0.864 0.638 ----- ----- 15.743 0.071 RESID 12 (D): 0.881 -0.321 ----- 1.166 -0.812 0.760 RESID 13 (G): 0.656 ----- ----- 1.117 ----- 0.930 RESID 14 (G): 2.629 ----- ----- 0.293 ----- 0.056 RESID 15 (K): 0.143 -0.348 ----- 0.803 -1.481 -0.128 RESID 16 (A): -0.152 0.084 ----- ----- -0.077 -0.009 RESID 17 (C): ----- 0.188 ----- ----- 10.055 0.610 RESID 18 (R): -0.219 -0.026 ----- ----- 1.946 0.075 RESID 19 (E): ----- 0.520 ----- ----- 1.039 1.319 RESID 20 (V): 1.421 0.317 ----- ----- 0.123 0.460 RESID 21 (K): ----- -0.075 ----- ----- -0.984 0.314 RESID 22 (C): ----- -0.090 ----- ----- 9.878 0.079 RESID 23 (K): -0.036 -0.168 ----- ----- -0.469 -0.348 RESID 24 (T): 2.617 0.087 ----- 1.113 0.340 0.172 DATA CS_STAT_INFO N RMS: 1.378 ppm Count: 17 Average Difference: -0.660 +/- 1.247 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 25 Average Difference: 0.031 +/- 0.278 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: 0.957 ppm Count: 5 Average Difference: -0.898 +/- 0.368 ppm DATA CS_STAT_INFO CB RMS: 5.230 ppm Count: 21 Average Difference: -2.227 +/- 4.849 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 23 Average Difference: -0.281 +/- 0.450 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.669 0.070 RESID 2 (K): CB 34.071 34.071 34.576 -0.505 RESID 2 (K): H 8.713 8.713 8.216 0.497 RESID 3 (S): N 119.185 119.185 117.684 1.501 RESID 3 (S): HA 4.634 4.634 4.778 -0.144 RESID 3 (S): CB 64.237 64.237 64.948 -0.711 RESID 3 (S): H 8.714 8.714 8.364 0.350 RESID 4 (C): N 123.655 123.655 123.642 0.013 RESID 4 (C): HA 5.304 5.304 5.538 -0.234 RESID 4 (C): CB 42.045 42.045 31.316 10.729 RESID 4 (C): H 8.709 8.709 8.855 -0.146 RESID 5 (E): N 122.846 122.846 122.825 0.021 RESID 5 (E): HA 4.530 4.530 4.671 -0.141 RESID 5 (E): CB 32.354 32.354 32.700 -0.346 RESID 5 (E): H 8.754 8.754 9.215 -0.461 RESID 6 (T): N 117.072 117.072 115.667 1.405 RESID 6 (T): HA 4.837 4.837 5.178 -0.341 RESID 6 (T): CB 69.935 69.935 70.120 -0.185 RESID 6 (T): H 8.314 8.314 8.333 -0.019 RESID 7 (F): HA 4.798 4.798 5.015 -0.217 RESID 7 (F): CB 41.581 41.581 40.471 1.110 RESID 7 (F): H 9.018 9.018 7.979 1.039 RESID 8 (I): N 121.914 121.914 122.503 -0.589 RESID 8 (I): HA 4.694 4.694 5.185 -0.491 RESID 8 (I): CB 37.983 37.983 38.361 -0.378 RESID 8 (I): H 8.542 8.542 8.433 0.109 RESID 9 (V): N 125.551 125.551 124.866 0.685 RESID 9 (V): HA 4.555 4.555 4.597 -0.042 RESID 9 (V): CB 35.122 35.122 35.350 -0.228 RESID 9 (V): H 8.714 8.714 8.058 0.656 RESID 10 (A): N 126.210 126.210 123.160 3.050 RESID 10 (A): HA 4.646 4.646 4.798 -0.152 RESID 10 (A): CB 18.917 18.917 17.652 1.265 RESID 10 (A): H 8.405 8.405 8.432 -0.028 RESID 11 (C): N 120.017 120.017 120.945 -0.928 RESID 11 (C): HA 4.930 4.930 4.298 0.632 RESID 11 (C): CB 42.835 42.835 27.093 15.742 RESID 11 (C): H 8.599 8.599 8.546 0.053 RESID 12 (D): N 119.719 119.719 119.168 0.551 RESID 12 (D): HA 4.450 4.450 4.763 -0.313 RESID 12 (D): CA 54.846 54.846 53.854 0.992 RESID 12 (D): CB 39.776 39.776 40.594 -0.818 RESID 12 (D): H 8.649 8.649 7.856 0.793 RESID 13 (G): N 107.940 107.940 107.346 0.594 RESID 13 (G): CA 46.260 46.260 45.132 1.128 RESID 13 (G): H 8.546 8.546 7.602 0.944 RESID 14 (G): N 108.342 108.342 105.778 2.564 RESID 14 (G): CA 45.480 45.480 45.199 0.281 RESID 14 (G): H 8.171 8.171 8.116 0.055 RESID 15 (K): N 120.019 120.019 119.848 0.171 RESID 15 (K): HA 4.378 4.378 4.728 -0.350 RESID 15 (K): CA 55.874 55.874 55.074 0.800 RESID 15 (K): CB 33.597 33.597 34.959 -1.362 RESID 15 (K): H 7.709 7.709 7.826 -0.117 RESID 16 (A): N 123.520 123.520 123.674 -0.154 RESID 16 (A): HA 4.646 4.646 4.578 0.068 RESID 16 (A): CB 19.305 19.305 19.456 -0.151 RESID 16 (A): H 8.288 8.288 8.291 -0.003 RESID 17 (C): HA 4.870 4.870 4.685 0.185 RESID 17 (C): CB 40.951 40.951 30.881 10.070 RESID 17 (C): H 8.916 8.916 8.312 0.604 RESID 18 (R): N 122.376 122.376 122.557 -0.181 RESID 18 (R): HA 4.811 4.811 4.850 -0.039 RESID 18 (R): CB 31.645 31.645 29.757 1.888 RESID 18 (R): H 8.546 8.546 8.470 0.076 RESID 19 (E): HA 4.611 4.611 4.083 0.528 RESID 19 (E): CB 31.571 31.571 30.514 1.057 RESID 19 (E): H 8.997 8.997 7.715 1.282 RESID 20 (V): N 123.513 123.513 122.351 1.162 RESID 20 (V): HA 4.682 4.682 4.278 0.404 RESID 20 (V): CB 33.366 33.366 33.279 0.087 RESID 20 (V): H 8.581 8.581 8.128 0.453 RESID 21 (K): HA 4.722 4.722 4.753 -0.031 RESID 21 (K): CB 34.934 34.934 35.335 -0.401 RESID 21 (K): H 8.902 8.902 8.580 0.322 RESID 22 (C): HA 5.391 5.391 5.522 -0.131 RESID 22 (C): CB 39.670 39.670 30.436 9.234 RESID 22 (C): H 8.986 8.986 8.679 0.307 RESID 23 (K): N 122.935 122.935 123.982 -1.047 RESID 23 (K): HA 4.575 4.575 4.779 -0.204 RESID 23 (K): CB 34.782 34.782 35.169 -0.387 RESID 23 (K): H 8.844 8.844 9.225 -0.381 RESID 24 (T): N 117.783 117.783 118.215 -0.432 RESID 24 (T): HA 4.494 4.494 4.298 0.196 RESID 24 (T): CA 62.443 62.443 63.846 -1.403 RESID 24 (T): CB 69.712 69.712 68.971 0.742 RESID 24 (T): H 8.518 8.518 8.390 0.128 N HA C CA CB H RESID 3 (S): 1.501 -0.144 ----- ----- -0.711 0.350 RESID 4 (C): 0.013 -0.234 ----- ----- 10.729 -0.146 RESID 5 (E): 0.021 -0.141 ----- ----- -0.346 -0.461 RESID 6 (T): 1.405 -0.341 ----- ----- -0.185 -0.019 RESID 7 (F): ----- -0.217 ----- ----- 1.110 1.039 RESID 8 (I): -0.589 -0.491 ----- ----- -0.378 0.109 RESID 9 (V): 0.685 -0.042 ----- ----- -0.228 0.656 RESID 10 (A): 3.050 -0.152 ----- ----- 1.265 -0.028 RESID 11 (C): -0.928 0.632 ----- ----- 15.742 0.053 RESID 12 (D): 0.551 -0.313 ----- 0.992 -0.818 0.793 RESID 13 (G): 0.594 ----- ----- 1.128 ----- 0.944 RESID 14 (G): 2.564 ----- ----- 0.281 ----- 0.055 RESID 15 (K): 0.171 -0.350 ----- 0.800 -1.362 -0.117 RESID 16 (A): -0.154 0.068 ----- ----- -0.151 -0.003 RESID 17 (C): ----- 0.185 ----- ----- 10.070 0.604 RESID 18 (R): -0.181 -0.039 ----- ----- 1.888 0.076 RESID 19 (E): ----- 0.528 ----- ----- 1.057 1.282 RESID 20 (V): 1.162 0.404 ----- ----- 0.087 0.453 RESID 21 (K): ----- -0.031 ----- ----- -0.401 0.322 RESID 22 (C): ----- -0.131 ----- ----- 9.234 0.307 RESID 23 (K): -1.047 -0.204 ----- ----- -0.387 -0.381 RESID 24 (T): -0.432 0.196 ----- -1.403 0.742 0.128 DATA CS_STAT_INFO N RMS: 1.216 ppm Count: 17 Average Difference: -0.493 +/- 1.146 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 25 Average Difference: 0.031 +/- 0.290 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: 0.994 ppm Count: 5 Average Difference: -0.360 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 5.172 ppm Count: 21 Average Difference: -2.212 +/- 4.790 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 23 Average Difference: -0.283 +/- 0.447 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.715 0.024 RESID 2 (K): CB 34.071 34.071 35.087 -1.016 RESID 2 (K): H 8.713 8.713 8.245 0.468 RESID 3 (S): N 119.185 119.185 118.886 0.299 RESID 3 (S): HA 4.634 4.634 4.797 -0.163 RESID 3 (S): CB 64.237 64.237 64.564 -0.327 RESID 3 (S): H 8.714 8.714 8.408 0.306 RESID 4 (C): N 123.655 123.655 125.216 -1.561 RESID 4 (C): HA 5.304 5.304 5.500 -0.196 RESID 4 (C): CB 42.045 42.045 31.224 10.821 RESID 4 (C): H 8.709 8.709 8.903 -0.194 RESID 5 (E): N 122.846 122.846 122.958 -0.112 RESID 5 (E): HA 4.530 4.530 4.668 -0.138 RESID 5 (E): CB 32.354 32.354 32.579 -0.225 RESID 5 (E): H 8.754 8.754 9.117 -0.363 RESID 6 (T): N 117.072 117.072 115.732 1.340 RESID 6 (T): HA 4.837 4.837 5.038 -0.201 RESID 6 (T): CB 69.935 69.935 70.230 -0.295 RESID 6 (T): H 8.314 8.314 8.334 -0.020 RESID 7 (F): HA 4.798 4.798 4.979 -0.181 RESID 7 (F): CB 41.581 41.581 40.874 0.707 RESID 7 (F): H 9.018 9.018 8.052 0.966 RESID 8 (I): N 121.914 121.914 122.347 -0.433 RESID 8 (I): HA 4.694 4.694 5.141 -0.447 RESID 8 (I): CB 37.983 37.983 38.352 -0.369 RESID 8 (I): H 8.542 8.542 8.392 0.150 RESID 9 (V): N 125.551 125.551 124.193 1.358 RESID 9 (V): HA 4.555 4.555 4.652 -0.097 RESID 9 (V): CB 35.122 35.122 35.717 -0.595 RESID 9 (V): H 8.714 8.714 8.087 0.627 RESID 10 (A): N 126.210 126.210 123.662 2.548 RESID 10 (A): HA 4.646 4.646 4.787 -0.141 RESID 10 (A): CB 18.917 18.917 17.543 1.374 RESID 10 (A): H 8.405 8.405 8.515 -0.110 RESID 11 (C): N 120.017 120.017 120.968 -0.951 RESID 11 (C): HA 4.930 4.930 4.285 0.645 RESID 11 (C): CB 42.835 42.835 27.091 15.744 RESID 11 (C): H 8.599 8.599 8.561 0.038 RESID 12 (D): N 119.719 119.719 119.020 0.699 RESID 12 (D): HA 4.450 4.450 4.767 -0.317 RESID 12 (D): CA 54.846 54.846 53.884 0.962 RESID 12 (D): CB 39.776 39.776 40.665 -0.889 RESID 12 (D): H 8.649 8.649 7.865 0.784 RESID 13 (G): N 107.940 107.940 107.283 0.657 RESID 13 (G): CA 46.260 46.260 45.152 1.108 RESID 13 (G): H 8.546 8.546 7.587 0.959 RESID 14 (G): N 108.342 108.342 106.500 1.842 RESID 14 (G): CA 45.480 45.480 45.281 0.199 RESID 14 (G): H 8.171 8.171 8.216 -0.045 RESID 15 (K): N 120.019 120.019 119.697 0.322 RESID 15 (K): HA 4.378 4.378 4.677 -0.299 RESID 15 (K): CA 55.874 55.874 55.065 0.809 RESID 15 (K): CB 33.597 33.597 35.064 -1.467 RESID 15 (K): H 7.709 7.709 7.788 -0.079 RESID 16 (A): N 123.520 123.520 123.770 -0.250 RESID 16 (A): HA 4.646 4.646 4.611 0.035 RESID 16 (A): CB 19.305 19.305 19.329 -0.024 RESID 16 (A): H 8.288 8.288 8.283 0.005 RESID 17 (C): HA 4.870 4.870 4.687 0.183 RESID 17 (C): CB 40.951 40.951 30.852 10.099 RESID 17 (C): H 8.916 8.916 8.286 0.630 RESID 18 (R): N 122.376 122.376 122.633 -0.257 RESID 18 (R): HA 4.811 4.811 4.798 0.013 RESID 18 (R): CB 31.645 31.645 29.789 1.856 RESID 18 (R): H 8.546 8.546 8.481 0.065 RESID 19 (E): HA 4.611 4.611 4.087 0.524 RESID 19 (E): CB 31.571 31.571 30.534 1.037 RESID 19 (E): H 8.997 8.997 7.714 1.283 RESID 20 (V): N 123.513 123.513 122.428 1.085 RESID 20 (V): HA 4.682 4.682 4.260 0.422 RESID 20 (V): CB 33.366 33.366 33.210 0.156 RESID 20 (V): H 8.581 8.581 8.130 0.451 RESID 21 (K): HA 4.722 4.722 4.770 -0.048 RESID 21 (K): CB 34.934 34.934 35.193 -0.259 RESID 21 (K): H 8.902 8.902 8.545 0.357 RESID 22 (C): HA 5.391 5.391 5.454 -0.063 RESID 22 (C): CB 39.670 39.670 30.448 9.222 RESID 22 (C): H 8.986 8.986 8.616 0.370 RESID 23 (K): N 122.935 122.935 124.163 -1.228 RESID 23 (K): HA 4.575 4.575 4.825 -0.250 RESID 23 (K): CB 34.782 34.782 35.710 -0.928 RESID 23 (K): H 8.844 8.844 9.143 -0.299 RESID 24 (T): N 117.783 117.783 117.966 -0.183 RESID 24 (T): HA 4.494 4.494 4.254 0.240 RESID 24 (T): CA 62.443 62.443 63.385 -0.942 RESID 24 (T): CB 69.712 69.712 69.444 0.268 RESID 24 (T): H 8.518 8.518 8.328 0.190 N HA C CA CB H RESID 3 (S): 0.299 -0.163 ----- ----- -0.327 0.306 RESID 4 (C): -1.561 -0.196 ----- ----- 10.821 -0.194 RESID 5 (E): -0.112 -0.138 ----- ----- -0.225 -0.363 RESID 6 (T): 1.340 -0.201 ----- ----- -0.295 -0.020 RESID 7 (F): ----- -0.181 ----- ----- 0.707 0.966 RESID 8 (I): -0.433 -0.447 ----- ----- -0.369 0.150 RESID 9 (V): 1.358 -0.097 ----- ----- -0.595 0.627 RESID 10 (A): 2.548 -0.141 ----- ----- 1.374 -0.110 RESID 11 (C): -0.951 0.645 ----- ----- 15.744 0.038 RESID 12 (D): 0.699 -0.317 ----- 0.962 -0.889 0.784 RESID 13 (G): 0.657 ----- ----- 1.108 ----- 0.959 RESID 14 (G): 1.842 ----- ----- 0.199 ----- -0.045 RESID 15 (K): 0.322 -0.299 ----- 0.809 -1.467 -0.079 RESID 16 (A): -0.250 0.035 ----- ----- -0.024 0.005 RESID 17 (C): ----- 0.183 ----- ----- 10.099 0.630 RESID 18 (R): -0.257 0.013 ----- ----- 1.856 0.065 RESID 19 (E): ----- 0.524 ----- ----- 1.037 1.283 RESID 20 (V): 1.085 0.422 ----- ----- 0.156 0.451 RESID 21 (K): ----- -0.048 ----- ----- -0.259 0.357 RESID 22 (C): ----- -0.063 ----- ----- 9.222 0.370 RESID 23 (K): -1.228 -0.250 ----- ----- -0.928 -0.299 RESID 24 (T): -0.183 0.240 ----- -0.942 0.268 0.190 DATA CS_STAT_INFO N RMS: 1.112 ppm Count: 17 Average Difference: -0.304 +/- 1.103 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 25 Average Difference: 0.021 +/- 0.283 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: 0.864 ppm Count: 5 Average Difference: -0.427 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 5.185 ppm Count: 21 Average Difference: -2.138 +/- 4.841 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 23 Average Difference: -0.284 +/- 0.435 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.598 0.141 RESID 2 (K): CB 34.071 34.071 34.128 -0.057 RESID 2 (K): H 8.713 8.713 8.224 0.489 RESID 3 (S): N 119.185 119.185 118.409 0.776 RESID 3 (S): HA 4.634 4.634 4.805 -0.171 RESID 3 (S): CB 64.237 64.237 64.335 -0.098 RESID 3 (S): H 8.714 8.714 8.346 0.368 RESID 4 (C): N 123.655 123.655 124.168 -0.513 RESID 4 (C): HA 5.304 5.304 5.467 -0.163 RESID 4 (C): CB 42.045 42.045 31.775 10.270 RESID 4 (C): H 8.709 8.709 8.916 -0.207 RESID 5 (E): N 122.846 122.846 121.105 1.741 RESID 5 (E): HA 4.530 4.530 4.629 -0.099 RESID 5 (E): CB 32.354 32.354 32.159 0.195 RESID 5 (E): H 8.754 8.754 9.112 -0.358 RESID 6 (T): N 117.072 117.072 115.114 1.958 RESID 6 (T): HA 4.837 4.837 5.116 -0.279 RESID 6 (T): CB 69.935 69.935 70.175 -0.240 RESID 6 (T): H 8.314 8.314 8.318 -0.004 RESID 7 (F): HA 4.798 4.798 4.928 -0.130 RESID 7 (F): CB 41.581 41.581 40.556 1.025 RESID 7 (F): H 9.018 9.018 7.510 1.508 RESID 8 (I): N 121.914 121.914 122.792 -0.878 RESID 8 (I): HA 4.694 4.694 5.111 -0.417 RESID 8 (I): CB 37.983 37.983 38.233 -0.250 RESID 8 (I): H 8.542 8.542 8.432 0.110 RESID 9 (V): N 125.551 125.551 124.127 1.424 RESID 9 (V): HA 4.555 4.555 4.645 -0.090 RESID 9 (V): CB 35.122 35.122 35.783 -0.661 RESID 9 (V): H 8.714 8.714 8.057 0.657 RESID 10 (A): N 126.210 126.210 123.561 2.649 RESID 10 (A): HA 4.646 4.646 4.737 -0.091 RESID 10 (A): CB 18.917 18.917 17.505 1.412 RESID 10 (A): H 8.405 8.405 8.483 -0.078 RESID 11 (C): N 120.017 120.017 121.363 -1.346 RESID 11 (C): HA 4.930 4.930 4.306 0.624 RESID 11 (C): CB 42.835 42.835 27.365 15.470 RESID 11 (C): H 8.599 8.599 8.363 0.236 RESID 12 (D): N 119.719 119.719 118.651 1.068 RESID 12 (D): HA 4.450 4.450 4.782 -0.332 RESID 12 (D): CA 54.846 54.846 53.997 0.849 RESID 12 (D): CB 39.776 39.776 40.828 -1.052 RESID 12 (D): H 8.649 8.649 8.374 0.275 RESID 13 (G): N 107.940 107.940 107.181 0.759 RESID 13 (G): CA 46.260 46.260 45.285 0.975 RESID 13 (G): H 8.546 8.546 7.523 1.023 RESID 14 (G): N 108.342 108.342 106.630 1.712 RESID 14 (G): CA 45.480 45.480 44.969 0.511 RESID 14 (G): H 8.171 8.171 8.198 -0.027 RESID 15 (K): N 120.019 120.019 120.403 -0.384 RESID 15 (K): HA 4.378 4.378 4.197 0.181 RESID 15 (K): CA 55.874 55.874 56.292 -0.418 RESID 15 (K): CB 33.597 33.597 32.916 0.681 RESID 15 (K): H 7.709 7.709 7.902 -0.193 RESID 16 (A): N 123.520 123.520 122.633 0.887 RESID 16 (A): HA 4.646 4.646 4.387 0.259 RESID 16 (A): CB 19.305 19.305 18.982 0.323 RESID 16 (A): H 8.288 8.288 8.198 0.090 RESID 17 (C): HA 4.870 4.870 4.649 0.221 RESID 17 (C): CB 40.951 40.951 30.695 10.256 RESID 17 (C): H 8.916 8.916 8.564 0.352 RESID 18 (R): N 122.376 122.376 122.668 -0.292 RESID 18 (R): HA 4.811 4.811 4.772 0.039 RESID 18 (R): CB 31.645 31.645 30.036 1.609 RESID 18 (R): H 8.546 8.546 8.614 -0.068 RESID 19 (E): HA 4.611 4.611 4.258 0.353 RESID 19 (E): CB 31.571 31.571 30.697 0.874 RESID 19 (E): H 8.997 8.997 7.831 1.166 RESID 20 (V): N 123.513 123.513 124.457 -0.944 RESID 20 (V): HA 4.682 4.682 4.391 0.291 RESID 20 (V): CB 33.366 33.366 32.541 0.825 RESID 20 (V): H 8.581 8.581 8.418 0.163 RESID 21 (K): HA 4.722 4.722 4.851 -0.129 RESID 21 (K): CB 34.934 34.934 35.873 -0.939 RESID 21 (K): H 8.902 8.902 8.994 -0.092 RESID 22 (C): HA 5.391 5.391 5.487 -0.096 RESID 22 (C): CB 39.670 39.670 30.339 9.331 RESID 22 (C): H 8.986 8.986 8.650 0.336 RESID 23 (K): N 122.935 122.935 123.073 -0.138 RESID 23 (K): HA 4.575 4.575 4.756 -0.181 RESID 23 (K): CB 34.782 34.782 35.110 -0.328 RESID 23 (K): H 8.844 8.844 9.286 -0.442 RESID 24 (T): N 117.783 117.783 115.260 2.523 RESID 24 (T): HA 4.494 4.494 4.434 0.060 RESID 24 (T): CA 62.443 62.443 61.941 0.502 RESID 24 (T): CB 69.712 69.712 69.255 0.457 RESID 24 (T): H 8.518 8.518 8.352 0.166 N HA C CA CB H RESID 3 (S): 0.776 -0.171 ----- ----- -0.098 0.368 RESID 4 (C): -0.513 -0.163 ----- ----- 10.270 -0.207 RESID 5 (E): 1.741 -0.099 ----- ----- 0.195 -0.358 RESID 6 (T): 1.958 -0.279 ----- ----- -0.240 -0.004 RESID 7 (F): ----- -0.130 ----- ----- 1.025 1.508 RESID 8 (I): -0.878 -0.417 ----- ----- -0.250 0.110 RESID 9 (V): 1.424 -0.090 ----- ----- -0.661 0.657 RESID 10 (A): 2.649 -0.091 ----- ----- 1.412 -0.078 RESID 11 (C): -1.346 0.624 ----- ----- 15.470 0.236 RESID 12 (D): 1.068 -0.332 ----- 0.849 -1.052 0.275 RESID 13 (G): 0.759 ----- ----- 0.975 ----- 1.023 RESID 14 (G): 1.712 ----- ----- 0.511 ----- -0.027 RESID 15 (K): -0.384 0.181 ----- -0.418 0.681 -0.193 RESID 16 (A): 0.887 0.259 ----- ----- 0.323 0.090 RESID 17 (C): ----- 0.221 ----- ----- 10.256 0.352 RESID 18 (R): -0.292 0.039 ----- ----- 1.609 -0.068 RESID 19 (E): ----- 0.353 ----- ----- 0.874 1.166 RESID 20 (V): -0.944 0.291 ----- ----- 0.825 0.163 RESID 21 (K): ----- -0.129 ----- ----- -0.939 -0.092 RESID 22 (C): ----- -0.096 ----- ----- 9.331 0.336 RESID 23 (K): -0.138 -0.181 ----- ----- -0.328 -0.442 RESID 24 (T): 2.523 0.060 ----- 0.502 0.457 0.166 DATA CS_STAT_INFO N RMS: 1.378 ppm Count: 17 Average Difference: -0.647 +/- 1.255 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 25 Average Difference: -0.027 +/- 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: 0.687 ppm Count: 5 Average Difference: -0.484 +/- 0.545 ppm DATA CS_STAT_INFO CB RMS: 5.106 ppm Count: 21 Average Difference: -2.338 +/- 4.652 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 23 Average Difference: -0.238 +/- 0.479 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.626 0.113 RESID 2 (K): CB 34.071 34.071 34.521 -0.450 RESID 2 (K): H 8.713 8.713 8.244 0.469 RESID 3 (S): N 119.185 119.185 119.098 0.087 RESID 3 (S): HA 4.634 4.634 4.766 -0.132 RESID 3 (S): CB 64.237 64.237 64.172 0.065 RESID 3 (S): H 8.714 8.714 8.352 0.362 RESID 4 (C): N 123.655 123.655 125.846 -2.191 RESID 4 (C): HA 5.304 5.304 5.458 -0.154 RESID 4 (C): CB 42.045 42.045 31.081 10.964 RESID 4 (C): H 8.709 8.709 8.957 -0.248 RESID 5 (E): N 122.846 122.846 122.462 0.384 RESID 5 (E): HA 4.530 4.530 4.714 -0.184 RESID 5 (E): CB 32.354 32.354 32.332 0.022 RESID 5 (E): H 8.754 8.754 9.148 -0.394 RESID 6 (T): N 117.072 117.072 114.911 2.161 RESID 6 (T): HA 4.837 4.837 5.258 -0.421 RESID 6 (T): CB 69.935 69.935 70.460 -0.525 RESID 6 (T): H 8.314 8.314 8.327 -0.013 RESID 7 (F): HA 4.798 4.798 5.009 -0.211 RESID 7 (F): CB 41.581 41.581 41.159 0.422 RESID 7 (F): H 9.018 9.018 7.972 1.046 RESID 8 (I): N 121.914 121.914 122.564 -0.650 RESID 8 (I): HA 4.694 4.694 5.183 -0.489 RESID 8 (I): CB 37.983 37.983 38.384 -0.401 RESID 8 (I): H 8.542 8.542 8.435 0.107 RESID 9 (V): N 125.551 125.551 124.883 0.668 RESID 9 (V): HA 4.555 4.555 4.595 -0.040 RESID 9 (V): CB 35.122 35.122 35.336 -0.214 RESID 9 (V): H 8.714 8.714 8.056 0.658 RESID 10 (A): N 126.210 126.210 123.159 3.051 RESID 10 (A): HA 4.646 4.646 4.816 -0.170 RESID 10 (A): CB 18.917 18.917 17.662 1.255 RESID 10 (A): H 8.405 8.405 8.432 -0.027 RESID 11 (C): N 120.017 120.017 121.057 -1.040 RESID 11 (C): HA 4.930 4.930 4.301 0.629 RESID 11 (C): CB 42.835 42.835 27.088 15.747 RESID 11 (C): H 8.599 8.599 8.545 0.054 RESID 12 (D): N 119.719 119.719 119.246 0.473 RESID 12 (D): HA 4.450 4.450 4.773 -0.323 RESID 12 (D): CA 54.846 54.846 53.923 0.923 RESID 12 (D): CB 39.776 39.776 40.577 -0.800 RESID 12 (D): H 8.649 8.649 7.852 0.797 RESID 13 (G): N 107.940 107.940 107.345 0.595 RESID 13 (G): CA 46.260 46.260 45.163 1.097 RESID 13 (G): H 8.546 8.546 7.581 0.965 RESID 14 (G): N 108.342 108.342 106.469 1.873 RESID 14 (G): CA 45.480 45.480 45.270 0.210 RESID 14 (G): H 8.171 8.171 8.213 -0.042 RESID 15 (K): N 120.019 120.019 119.691 0.328 RESID 15 (K): HA 4.378 4.378 4.679 -0.301 RESID 15 (K): CA 55.874 55.874 55.076 0.798 RESID 15 (K): CB 33.597 33.597 35.163 -1.566 RESID 15 (K): H 7.709 7.709 7.796 -0.087 RESID 16 (A): N 123.520 123.520 123.686 -0.166 RESID 16 (A): HA 4.646 4.646 4.602 0.044 RESID 16 (A): CB 19.305 19.305 19.422 -0.117 RESID 16 (A): H 8.288 8.288 8.277 0.011 RESID 17 (C): HA 4.870 4.870 4.686 0.184 RESID 17 (C): CB 40.951 40.951 30.945 10.006 RESID 17 (C): H 8.916 8.916 8.330 0.586 RESID 18 (R): N 122.376 122.376 122.099 0.277 RESID 18 (R): HA 4.811 4.811 4.834 -0.023 RESID 18 (R): CB 31.645 31.645 30.098 1.548 RESID 18 (R): H 8.546 8.546 8.509 0.037 RESID 19 (E): HA 4.611 4.611 4.126 0.485 RESID 19 (E): CB 31.571 31.571 30.604 0.967 RESID 19 (E): H 8.997 8.997 7.742 1.256 RESID 20 (V): N 123.513 123.513 122.711 0.802 RESID 20 (V): HA 4.682 4.682 4.533 0.149 RESID 20 (V): CB 33.366 33.366 33.578 -0.212 RESID 20 (V): H 8.581 8.581 8.151 0.430 RESID 21 (K): HA 4.722 4.722 4.802 -0.080 RESID 21 (K): CB 34.934 34.934 35.632 -0.698 RESID 21 (K): H 8.902 8.902 8.916 -0.014 RESID 22 (C): HA 5.391 5.391 5.381 0.010 RESID 22 (C): CB 39.670 39.670 29.915 9.755 RESID 22 (C): H 8.986 8.986 8.572 0.414 RESID 23 (K): N 122.935 122.935 123.322 -0.387 RESID 23 (K): HA 4.575 4.575 4.709 -0.134 RESID 23 (K): CB 34.782 34.782 35.318 -0.536 RESID 23 (K): H 8.844 8.844 9.233 -0.389 RESID 24 (T): N 117.783 117.783 118.317 -0.534 RESID 24 (T): HA 4.494 4.494 4.410 0.084 RESID 24 (T): CA 62.443 62.443 62.416 0.027 RESID 24 (T): CB 69.712 69.712 69.142 0.570 RESID 24 (T): H 8.518 8.518 8.464 0.054 N HA C CA CB H RESID 3 (S): 0.087 -0.132 ----- ----- 0.065 0.362 RESID 4 (C): -2.191 -0.154 ----- ----- 10.964 -0.248 RESID 5 (E): 0.384 -0.184 ----- ----- 0.022 -0.394 RESID 6 (T): 2.161 -0.421 ----- ----- -0.525 -0.013 RESID 7 (F): ----- -0.211 ----- ----- 0.422 1.046 RESID 8 (I): -0.650 -0.489 ----- ----- -0.401 0.107 RESID 9 (V): 0.668 -0.040 ----- ----- -0.214 0.658 RESID 10 (A): 3.051 -0.170 ----- ----- 1.255 -0.027 RESID 11 (C): -1.040 0.629 ----- ----- 15.747 0.054 RESID 12 (D): 0.473 -0.323 ----- 0.923 -0.800 0.797 RESID 13 (G): 0.595 ----- ----- 1.097 ----- 0.965 RESID 14 (G): 1.873 ----- ----- 0.210 ----- -0.042 RESID 15 (K): 0.328 -0.301 ----- 0.798 -1.566 -0.087 RESID 16 (A): -0.166 0.044 ----- ----- -0.117 0.011 RESID 17 (C): ----- 0.184 ----- ----- 10.006 0.586 RESID 18 (R): 0.277 -0.023 ----- ----- 1.548 0.037 RESID 19 (E): ----- 0.485 ----- ----- 0.967 1.256 RESID 20 (V): 0.802 0.149 ----- ----- -0.212 0.430 RESID 21 (K): ----- -0.080 ----- ----- -0.698 -0.014 RESID 22 (C): ----- 0.010 ----- ----- 9.755 0.414 RESID 23 (K): -0.387 -0.134 ----- ----- -0.536 -0.389 RESID 24 (T): -0.534 0.084 ----- 0.027 0.570 0.054 DATA CS_STAT_INFO N RMS: 1.243 ppm Count: 17 Average Difference: -0.337 +/- 1.233 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 25 Average Difference: 0.041 +/- 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: 0.740 ppm Count: 5 Average Difference: -0.611 +/- 0.466 ppm DATA CS_STAT_INFO CB RMS: 5.226 ppm Count: 21 Average Difference: -2.181 +/- 4.866 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 23 Average Difference: -0.262 +/- 0.454 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.658 0.081 RESID 2 (K): CB 34.071 34.071 34.299 -0.228 RESID 2 (K): H 8.713 8.713 8.248 0.465 RESID 3 (S): N 119.185 119.185 119.840 -0.655 RESID 3 (S): HA 4.634 4.634 4.777 -0.143 RESID 3 (S): CB 64.237 64.237 64.209 0.028 RESID 3 (S): H 8.714 8.714 8.348 0.366 RESID 4 (C): N 123.655 123.655 125.327 -1.672 RESID 4 (C): HA 5.304 5.304 5.449 -0.145 RESID 4 (C): CB 42.045 42.045 31.322 10.723 RESID 4 (C): H 8.709 8.709 8.954 -0.245 RESID 5 (E): N 122.846 122.846 121.843 1.003 RESID 5 (E): HA 4.530 4.530 4.646 -0.116 RESID 5 (E): CB 32.354 32.354 32.240 0.114 RESID 5 (E): H 8.754 8.754 9.107 -0.353 RESID 6 (T): N 117.072 117.072 114.971 2.101 RESID 6 (T): HA 4.837 4.837 4.994 -0.157 RESID 6 (T): CB 69.935 69.935 70.129 -0.194 RESID 6 (T): H 8.314 8.314 8.295 0.019 RESID 7 (F): HA 4.798 4.798 5.002 -0.204 RESID 7 (F): CB 41.581 41.581 40.315 1.266 RESID 7 (F): H 9.018 9.018 7.641 1.377 RESID 8 (I): N 121.914 121.914 122.956 -1.042 RESID 8 (I): HA 4.694 4.694 5.084 -0.390 RESID 8 (I): CB 37.983 37.983 38.116 -0.133 RESID 8 (I): H 8.542 8.542 8.435 0.107 RESID 9 (V): N 125.551 125.551 124.185 1.366 RESID 9 (V): HA 4.555 4.555 4.640 -0.085 RESID 9 (V): CB 35.122 35.122 35.777 -0.655 RESID 9 (V): H 8.714 8.714 8.035 0.679 RESID 10 (A): N 126.210 126.210 123.544 2.666 RESID 10 (A): HA 4.646 4.646 4.732 -0.086 RESID 10 (A): CB 18.917 18.917 17.508 1.409 RESID 10 (A): H 8.405 8.405 8.480 -0.075 RESID 11 (C): N 120.017 120.017 121.472 -1.455 RESID 11 (C): HA 4.930 4.930 4.303 0.627 RESID 11 (C): CB 42.835 42.835 27.442 15.393 RESID 11 (C): H 8.599 8.599 8.323 0.276 RESID 12 (D): N 119.719 119.719 119.811 -0.092 RESID 12 (D): HA 4.450 4.450 4.806 -0.356 RESID 12 (D): CA 54.846 54.846 54.058 0.788 RESID 12 (D): CB 39.776 39.776 40.383 -0.607 RESID 12 (D): H 8.649 8.649 8.102 0.547 RESID 13 (G): N 107.940 107.940 106.287 1.653 RESID 13 (G): CA 46.260 46.260 45.277 0.983 RESID 13 (G): H 8.546 8.546 7.749 0.797 RESID 14 (G): N 108.342 108.342 106.651 1.691 RESID 14 (G): CA 45.480 45.480 44.974 0.506 RESID 14 (G): H 8.171 8.171 8.196 -0.025 RESID 15 (K): N 120.019 120.019 120.411 -0.392 RESID 15 (K): HA 4.378 4.378 4.197 0.181 RESID 15 (K): CA 55.874 55.874 56.303 -0.429 RESID 15 (K): CB 33.597 33.597 32.917 0.680 RESID 15 (K): H 7.709 7.709 7.904 -0.195 RESID 16 (A): N 123.520 123.520 122.615 0.905 RESID 16 (A): HA 4.646 4.646 4.388 0.258 RESID 16 (A): CB 19.305 19.305 18.991 0.314 RESID 16 (A): H 8.288 8.288 8.198 0.090 RESID 17 (C): HA 4.870 4.870 4.647 0.223 RESID 17 (C): CB 40.951 40.951 30.701 10.250 RESID 17 (C): H 8.916 8.916 8.569 0.347 RESID 18 (R): N 122.376 122.376 123.138 -0.762 RESID 18 (R): HA 4.811 4.811 4.762 0.049 RESID 18 (R): CB 31.645 31.645 29.851 1.794 RESID 18 (R): H 8.546 8.546 8.583 -0.037 RESID 19 (E): HA 4.611 4.611 4.165 0.446 RESID 19 (E): CB 31.571 31.571 30.764 0.807 RESID 19 (E): H 8.997 8.997 7.687 1.310 RESID 20 (V): N 123.513 123.513 124.965 -1.452 RESID 20 (V): HA 4.682 4.682 4.310 0.372 RESID 20 (V): CB 33.366 33.366 32.521 0.845 RESID 20 (V): H 8.581 8.581 8.398 0.183 RESID 21 (K): HA 4.722 4.722 4.875 -0.153 RESID 21 (K): CB 34.934 34.934 36.236 -1.302 RESID 21 (K): H 8.902 8.902 8.885 0.017 RESID 22 (C): HA 5.391 5.391 5.353 0.038 RESID 22 (C): CB 39.670 39.670 29.939 9.731 RESID 22 (C): H 8.986 8.986 8.514 0.472 RESID 23 (K): N 122.935 122.935 123.551 -0.616 RESID 23 (K): HA 4.575 4.575 4.705 -0.131 RESID 23 (K): CB 34.782 34.782 35.336 -0.554 RESID 23 (K): H 8.844 8.844 9.222 -0.378 RESID 24 (T): N 117.783 117.783 118.553 -0.770 RESID 24 (T): HA 4.494 4.494 4.465 0.029 RESID 24 (T): CA 62.443 62.443 62.198 0.245 RESID 24 (T): CB 69.712 69.712 69.197 0.515 RESID 24 (T): H 8.518 8.518 8.458 0.060 N HA C CA CB H RESID 3 (S): -0.655 -0.143 ----- ----- 0.028 0.366 RESID 4 (C): -1.672 -0.145 ----- ----- 10.723 -0.245 RESID 5 (E): 1.003 -0.116 ----- ----- 0.114 -0.353 RESID 6 (T): 2.101 -0.157 ----- ----- -0.194 0.019 RESID 7 (F): ----- -0.204 ----- ----- 1.266 1.377 RESID 8 (I): -1.042 -0.390 ----- ----- -0.133 0.107 RESID 9 (V): 1.366 -0.085 ----- ----- -0.655 0.679 RESID 10 (A): 2.666 -0.086 ----- ----- 1.409 -0.075 RESID 11 (C): -1.455 0.627 ----- ----- 15.393 0.276 RESID 12 (D): -0.092 -0.356 ----- 0.788 -0.607 0.547 RESID 13 (G): 1.653 ----- ----- 0.983 ----- 0.797 RESID 14 (G): 1.691 ----- ----- 0.506 ----- -0.025 RESID 15 (K): -0.392 0.181 ----- -0.429 0.680 -0.195 RESID 16 (A): 0.905 0.258 ----- ----- 0.314 0.090 RESID 17 (C): ----- 0.223 ----- ----- 10.250 0.347 RESID 18 (R): -0.762 0.049 ----- ----- 1.794 -0.037 RESID 19 (E): ----- 0.446 ----- ----- 0.807 1.310 RESID 20 (V): -1.452 0.372 ----- ----- 0.845 0.183 RESID 21 (K): ----- -0.153 ----- ----- -1.302 0.017 RESID 22 (C): ----- 0.038 ----- ----- 9.731 0.472 RESID 23 (K): -0.616 -0.131 ----- ----- -0.554 -0.378 RESID 24 (T): -0.770 0.029 ----- 0.245 0.515 0.060 DATA CS_STAT_INFO N RMS: 1.352 ppm Count: 17 Average Difference: -0.146 +/- 1.385 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 25 Average Difference: -0.044 +/- 0.252 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: 0.646 ppm Count: 5 Average Difference: -0.418 +/- 0.550 ppm DATA CS_STAT_INFO CB RMS: 5.181 ppm Count: 21 Average Difference: -2.390 +/- 4.710 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 23 Average Difference: -0.252 +/- 0.464 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.440 0.299 RESID 2 (K): CB 34.071 34.071 33.758 0.313 RESID 2 (K): H 8.713 8.713 8.299 0.414 RESID 3 (S): N 119.185 119.185 119.027 0.158 RESID 3 (S): HA 4.634 4.634 4.780 -0.146 RESID 3 (S): CB 64.237 64.237 64.067 0.170 RESID 3 (S): H 8.714 8.714 8.294 0.420 RESID 4 (C): N 123.655 123.655 125.600 -1.945 RESID 4 (C): HA 5.304 5.304 5.505 -0.201 RESID 4 (C): CB 42.045 42.045 31.012 11.033 RESID 4 (C): H 8.709 8.709 8.976 -0.267 RESID 5 (E): N 122.846 122.846 123.239 -0.393 RESID 5 (E): HA 4.530 4.530 4.724 -0.194 RESID 5 (E): CB 32.354 32.354 32.636 -0.282 RESID 5 (E): H 8.754 8.754 9.150 -0.396 RESID 6 (T): N 117.072 117.072 115.131 1.941 RESID 6 (T): HA 4.837 4.837 5.151 -0.314 RESID 6 (T): CB 69.935 69.935 70.135 -0.201 RESID 6 (T): H 8.314 8.314 8.301 0.013 RESID 7 (F): HA 4.798 4.798 5.043 -0.245 RESID 7 (F): CB 41.581 41.581 40.590 0.991 RESID 7 (F): H 9.018 9.018 7.863 1.155 RESID 8 (I): N 121.914 121.914 122.327 -0.413 RESID 8 (I): HA 4.694 4.694 5.164 -0.470 RESID 8 (I): CB 37.983 37.983 37.960 0.023 RESID 8 (I): H 8.542 8.542 8.422 0.120 RESID 9 (V): N 125.551 125.551 123.447 2.104 RESID 9 (V): HA 4.555 4.555 4.667 -0.112 RESID 9 (V): CB 35.122 35.122 35.905 -0.783 RESID 9 (V): H 8.714 8.714 8.013 0.701 RESID 10 (A): N 126.210 126.210 123.319 2.891 RESID 10 (A): HA 4.646 4.646 4.849 -0.203 RESID 10 (A): CB 18.917 18.917 17.558 1.359 RESID 10 (A): H 8.405 8.405 8.534 -0.129 RESID 11 (C): N 120.017 120.017 120.919 -0.902 RESID 11 (C): HA 4.930 4.930 4.309 0.621 RESID 11 (C): CB 42.835 42.835 27.097 15.738 RESID 11 (C): H 8.599 8.599 8.528 0.071 RESID 12 (D): N 119.719 119.719 119.091 0.628 RESID 12 (D): HA 4.450 4.450 4.785 -0.335 RESID 12 (D): CA 54.846 54.846 54.287 0.559 RESID 12 (D): CB 39.776 39.776 40.760 -0.984 RESID 12 (D): H 8.649 8.649 7.931 0.718 RESID 13 (G): N 107.940 107.940 107.876 0.064 RESID 13 (G): CA 46.260 46.260 45.298 0.962 RESID 13 (G): H 8.546 8.546 7.550 0.996 RESID 14 (G): N 108.342 108.342 105.891 2.451 RESID 14 (G): CA 45.480 45.480 45.203 0.277 RESID 14 (G): H 8.171 8.171 8.128 0.043 RESID 15 (K): N 120.019 120.019 119.776 0.243 RESID 15 (K): HA 4.378 4.378 4.720 -0.342 RESID 15 (K): CA 55.874 55.874 55.101 0.773 RESID 15 (K): CB 33.597 33.597 35.129 -1.532 RESID 15 (K): H 7.709 7.709 7.828 -0.119 RESID 16 (A): N 123.520 123.520 123.679 -0.159 RESID 16 (A): HA 4.646 4.646 4.579 0.067 RESID 16 (A): CB 19.305 19.305 19.452 -0.147 RESID 16 (A): H 8.288 8.288 8.294 -0.006 RESID 17 (C): HA 4.870 4.870 4.688 0.182 RESID 17 (C): CB 40.951 40.951 30.939 10.012 RESID 17 (C): H 8.916 8.916 8.297 0.619 RESID 18 (R): N 122.376 122.376 122.576 -0.200 RESID 18 (R): HA 4.811 4.811 4.861 -0.050 RESID 18 (R): CB 31.645 31.645 29.726 1.919 RESID 18 (R): H 8.546 8.546 8.469 0.077 RESID 19 (E): HA 4.611 4.611 4.099 0.512 RESID 19 (E): CB 31.571 31.571 30.447 1.124 RESID 19 (E): H 8.997 8.997 7.775 1.222 RESID 20 (V): N 123.513 123.513 122.058 1.455 RESID 20 (V): HA 4.682 4.682 4.380 0.302 RESID 20 (V): CB 33.366 33.366 33.226 0.140 RESID 20 (V): H 8.581 8.581 8.143 0.438 RESID 21 (K): HA 4.722 4.722 4.753 -0.031 RESID 21 (K): CB 34.934 34.934 35.174 -0.240 RESID 21 (K): H 8.902 8.902 8.796 0.106 RESID 22 (C): HA 5.391 5.391 5.413 -0.022 RESID 22 (C): CB 39.670 39.670 30.203 9.467 RESID 22 (C): H 8.986 8.986 8.573 0.413 RESID 23 (K): N 122.935 122.935 124.816 -1.881 RESID 23 (K): HA 4.575 4.575 4.814 -0.239 RESID 23 (K): CB 34.782 34.782 35.568 -0.786 RESID 23 (K): H 8.844 8.844 9.241 -0.397 RESID 24 (T): N 117.783 117.783 117.625 0.158 RESID 24 (T): HA 4.494 4.494 4.248 0.246 RESID 24 (T): CA 62.443 62.443 63.221 -0.778 RESID 24 (T): CB 69.712 69.712 69.317 0.395 RESID 24 (T): H 8.518 8.518 8.358 0.160 N HA C CA CB H RESID 3 (S): 0.158 -0.146 ----- ----- 0.170 0.420 RESID 4 (C): -1.945 -0.201 ----- ----- 11.033 -0.267 RESID 5 (E): -0.393 -0.194 ----- ----- -0.282 -0.396 RESID 6 (T): 1.941 -0.314 ----- ----- -0.201 0.013 RESID 7 (F): ----- -0.245 ----- ----- 0.991 1.155 RESID 8 (I): -0.413 -0.470 ----- ----- 0.023 0.120 RESID 9 (V): 2.104 -0.112 ----- ----- -0.783 0.701 RESID 10 (A): 2.891 -0.203 ----- ----- 1.359 -0.129 RESID 11 (C): -0.902 0.621 ----- ----- 15.738 0.071 RESID 12 (D): 0.628 -0.335 ----- 0.559 -0.984 0.718 RESID 13 (G): 0.064 ----- ----- 0.962 ----- 0.996 RESID 14 (G): 2.451 ----- ----- 0.277 ----- 0.043 RESID 15 (K): 0.243 -0.342 ----- 0.773 -1.532 -0.119 RESID 16 (A): -0.159 0.067 ----- ----- -0.147 -0.006 RESID 17 (C): ----- 0.182 ----- ----- 10.012 0.619 RESID 18 (R): -0.200 -0.050 ----- ----- 1.919 0.077 RESID 19 (E): ----- 0.512 ----- ----- 1.124 1.222 RESID 20 (V): 1.455 0.302 ----- ----- 0.140 0.438 RESID 21 (K): ----- -0.031 ----- ----- -0.240 0.106 RESID 22 (C): ----- -0.022 ----- ----- 9.467 0.413 RESID 23 (K): -1.881 -0.239 ----- ----- -0.786 -0.397 RESID 24 (T): 0.158 0.246 ----- -0.778 0.395 0.160 DATA CS_STAT_INFO N RMS: 1.408 ppm Count: 17 Average Difference: -0.365 +/- 1.402 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 25 Average Difference: 0.028 +/- 0.291 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: 0.710 ppm Count: 5 Average Difference: -0.359 +/- 0.684 ppm DATA CS_STAT_INFO CB RMS: 5.219 ppm Count: 21 Average Difference: -2.273 +/- 4.815 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 23 Average Difference: -0.277 +/- 0.459 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.556 0.183 RESID 2 (K): CB 34.071 34.071 33.687 0.384 RESID 2 (K): H 8.713 8.713 8.266 0.447 RESID 3 (S): N 119.185 119.185 119.373 -0.188 RESID 3 (S): HA 4.634 4.634 4.752 -0.118 RESID 3 (S): CB 64.237 64.237 64.870 -0.633 RESID 3 (S): H 8.714 8.714 8.375 0.339 RESID 4 (C): N 123.655 123.655 124.287 -0.632 RESID 4 (C): HA 5.304 5.304 5.439 -0.135 RESID 4 (C): CB 42.045 42.045 31.455 10.590 RESID 4 (C): H 8.709 8.709 8.828 -0.119 RESID 5 (E): N 122.846 122.846 122.774 0.072 RESID 5 (E): HA 4.530 4.530 4.720 -0.190 RESID 5 (E): CB 32.354 32.354 32.558 -0.204 RESID 5 (E): H 8.754 8.754 9.121 -0.367 RESID 6 (T): N 117.072 117.072 115.232 1.840 RESID 6 (T): HA 4.837 4.837 5.165 -0.328 RESID 6 (T): CB 69.935 69.935 70.322 -0.387 RESID 6 (T): H 8.314 8.314 8.346 -0.032 RESID 7 (F): HA 4.798 4.798 4.974 -0.176 RESID 7 (F): CB 41.581 41.581 41.149 0.432 RESID 7 (F): H 9.018 9.018 8.012 1.006 RESID 8 (I): N 121.914 121.914 123.024 -1.110 RESID 8 (I): HA 4.694 4.694 5.152 -0.458 RESID 8 (I): CB 37.983 37.983 38.094 -0.112 RESID 8 (I): H 8.542 8.542 8.437 0.105 RESID 9 (V): N 125.551 125.551 124.924 0.627 RESID 9 (V): HA 4.555 4.555 4.585 -0.030 RESID 9 (V): CB 35.122 35.122 35.358 -0.236 RESID 9 (V): H 8.714 8.714 8.048 0.666 RESID 10 (A): N 126.210 126.210 123.148 3.062 RESID 10 (A): HA 4.646 4.646 4.802 -0.156 RESID 10 (A): CB 18.917 18.917 17.636 1.281 RESID 10 (A): H 8.405 8.405 8.426 -0.021 RESID 11 (C): N 120.017 120.017 121.006 -0.989 RESID 11 (C): HA 4.930 4.930 4.310 0.620 RESID 11 (C): CB 42.835 42.835 27.145 15.691 RESID 11 (C): H 8.599 8.599 8.528 0.071 RESID 12 (D): N 119.719 119.719 119.081 0.638 RESID 12 (D): HA 4.450 4.450 4.706 -0.256 RESID 12 (D): CA 54.846 54.846 54.448 0.398 RESID 12 (D): CB 39.776 39.776 40.678 -0.902 RESID 12 (D): H 8.649 8.649 8.063 0.586 RESID 13 (G): N 107.940 107.940 107.589 0.351 RESID 13 (G): CA 46.260 46.260 45.162 1.098 RESID 13 (G): H 8.546 8.546 8.135 0.411 RESID 14 (G): N 108.342 108.342 106.576 1.766 RESID 14 (G): CA 45.480 45.480 45.307 0.173 RESID 14 (G): H 8.171 8.171 8.233 -0.062 RESID 15 (K): N 120.019 120.019 119.673 0.346 RESID 15 (K): HA 4.378 4.378 4.675 -0.297 RESID 15 (K): CA 55.874 55.874 55.059 0.815 RESID 15 (K): CB 33.597 33.597 35.014 -1.417 RESID 15 (K): H 7.709 7.709 7.776 -0.067 RESID 16 (A): N 123.520 123.520 123.728 -0.208 RESID 16 (A): HA 4.646 4.646 4.619 0.027 RESID 16 (A): CB 19.305 19.305 19.379 -0.074 RESID 16 (A): H 8.288 8.288 8.275 0.013 RESID 17 (C): HA 4.870 4.870 4.690 0.180 RESID 17 (C): CB 40.951 40.951 30.828 10.123 RESID 17 (C): H 8.916 8.916 8.299 0.617 RESID 18 (R): N 122.376 122.376 122.602 -0.226 RESID 18 (R): HA 4.811 4.811 4.812 -0.001 RESID 18 (R): CB 31.645 31.645 29.783 1.862 RESID 18 (R): H 8.546 8.546 8.478 0.068 RESID 19 (E): HA 4.611 4.611 4.126 0.485 RESID 19 (E): CB 31.571 31.571 30.514 1.057 RESID 19 (E): H 8.997 8.997 7.724 1.273 RESID 20 (V): N 123.513 123.513 122.445 1.068 RESID 20 (V): HA 4.682 4.682 4.473 0.209 RESID 20 (V): CB 33.366 33.366 33.644 -0.278 RESID 20 (V): H 8.581 8.581 8.146 0.435 RESID 21 (K): HA 4.722 4.722 4.781 -0.059 RESID 21 (K): CB 34.934 34.934 35.629 -0.695 RESID 21 (K): H 8.902 8.902 8.854 0.048 RESID 22 (C): HA 5.391 5.391 5.454 -0.063 RESID 22 (C): CB 39.670 39.670 30.172 9.498 RESID 22 (C): H 8.986 8.986 8.573 0.413 RESID 23 (K): N 122.935 122.935 124.633 -1.698 RESID 23 (K): HA 4.575 4.575 4.807 -0.232 RESID 23 (K): CB 34.782 34.782 35.529 -0.747 RESID 23 (K): H 8.844 8.844 9.215 -0.371 RESID 24 (T): N 117.783 117.783 117.054 0.729 RESID 24 (T): HA 4.494 4.494 4.395 0.099 RESID 24 (T): CA 62.443 62.443 62.712 -0.269 RESID 24 (T): CB 69.712 69.712 69.252 0.460 RESID 24 (T): H 8.518 8.518 8.354 0.164 N HA C CA CB H RESID 3 (S): -0.188 -0.118 ----- ----- -0.633 0.339 RESID 4 (C): -0.632 -0.135 ----- ----- 10.590 -0.119 RESID 5 (E): 0.072 -0.190 ----- ----- -0.204 -0.367 RESID 6 (T): 1.840 -0.328 ----- ----- -0.387 -0.032 RESID 7 (F): ----- -0.176 ----- ----- 0.432 1.006 RESID 8 (I): -1.110 -0.458 ----- ----- -0.112 0.105 RESID 9 (V): 0.627 -0.030 ----- ----- -0.236 0.666 RESID 10 (A): 3.062 -0.156 ----- ----- 1.281 -0.021 RESID 11 (C): -0.989 0.620 ----- ----- 15.691 0.071 RESID 12 (D): 0.638 -0.256 ----- 0.398 -0.902 0.586 RESID 13 (G): 0.351 ----- ----- 1.098 ----- 0.411 RESID 14 (G): 1.766 ----- ----- 0.173 ----- -0.062 RESID 15 (K): 0.346 -0.297 ----- 0.815 -1.417 -0.067 RESID 16 (A): -0.208 0.027 ----- ----- -0.074 0.013 RESID 17 (C): ----- 0.180 ----- ----- 10.123 0.617 RESID 18 (R): -0.226 -0.001 ----- ----- 1.862 0.068 RESID 19 (E): ----- 0.485 ----- ----- 1.057 1.273 RESID 20 (V): 1.068 0.209 ----- ----- -0.278 0.435 RESID 21 (K): ----- -0.059 ----- ----- -0.695 0.048 RESID 22 (C): ----- -0.063 ----- ----- 9.498 0.413 RESID 23 (K): -1.698 -0.232 ----- ----- -0.747 -0.371 RESID 24 (T): 0.729 0.099 ----- -0.269 0.460 0.164 DATA CS_STAT_INFO N RMS: 1.194 ppm Count: 17 Average Difference: -0.320 +/- 1.185 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 25 Average Difference: 0.031 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.653 ppm Count: 5 Average Difference: -0.443 +/- 0.536 ppm DATA CS_STAT_INFO CB RMS: 5.175 ppm Count: 21 Average Difference: -2.176 +/- 4.811 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 23 Average Difference: -0.244 +/- 0.405 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.739 4.739 4.643 0.096 RESID 2 (K): CB 34.071 34.071 34.601 -0.530 RESID 2 (K): H 8.713 8.713 8.233 0.480 RESID 3 (S): N 119.185 119.185 119.712 -0.527 RESID 3 (S): HA 4.634 4.634 4.735 -0.101 RESID 3 (S): CB 64.237 64.237 63.886 0.351 RESID 3 (S): H 8.714 8.714 8.368 0.346 RESID 4 (C): N 123.655 123.655 126.063 -2.408 RESID 4 (C): HA 5.304 5.304 5.524 -0.220 RESID 4 (C): CB 42.045 42.045 31.343 10.702 RESID 4 (C): H 8.709 8.709 8.916 -0.207 RESID 5 (E): N 122.846 122.846 123.385 -0.539 RESID 5 (E): HA 4.530 4.530 4.697 -0.167 RESID 5 (E): CB 32.354 32.354 32.670 -0.316 RESID 5 (E): H 8.754 8.754 9.175 -0.421 RESID 6 (T): N 117.072 117.072 116.365 0.707 RESID 6 (T): HA 4.837 4.837 5.108 -0.271 RESID 6 (T): CB 69.935 69.935 69.946 -0.011 RESID 6 (T): H 8.314 8.314 8.384 -0.070 RESID 7 (F): HA 4.798 4.798 4.959 -0.161 RESID 7 (F): CB 41.581 41.581 40.917 0.664 RESID 7 (F): H 9.018 9.018 8.043 0.975 RESID 8 (I): N 121.914 121.914 122.613 -0.699 RESID 8 (I): HA 4.694 4.694 5.171 -0.477 RESID 8 (I): CB 37.983 37.983 38.324 -0.341 RESID 8 (I): H 8.542 8.542 8.435 0.107 RESID 9 (V): N 125.551 125.551 124.846 0.705 RESID 9 (V): HA 4.555 4.555 4.592 -0.037 RESID 9 (V): CB 35.122 35.122 35.364 -0.242 RESID 9 (V): H 8.714 8.714 8.050 0.664 RESID 10 (A): N 126.210 126.210 123.131 3.079 RESID 10 (A): HA 4.646 4.646 4.815 -0.169 RESID 10 (A): CB 18.917 18.917 17.652 1.265 RESID 10 (A): H 8.405 8.405 8.434 -0.029 RESID 11 (C): N 120.017 120.017 120.865 -0.848 RESID 11 (C): HA 4.930 4.930 4.311 0.619 RESID 11 (C): CB 42.835 42.835 27.133 15.702 RESID 11 (C): H 8.599 8.599 8.548 0.051 RESID 12 (D): N 119.719 119.719 119.047 0.672 RESID 12 (D): HA 4.450 4.450 4.752 -0.302 RESID 12 (D): CA 54.846 54.846 54.246 0.600 RESID 12 (D): CB 39.776 39.776 41.026 -1.250 RESID 12 (D): H 8.649 8.649 8.308 0.341 RESID 13 (G): N 107.940 107.940 107.572 0.368 RESID 13 (G): CA 46.260 46.260 45.257 1.003 RESID 13 (G): H 8.546 8.546 8.185 0.361 RESID 14 (G): N 108.342 108.342 106.530 1.812 RESID 14 (G): CA 45.480 45.480 45.278 0.202 RESID 14 (G): H 8.171 8.171 8.221 -0.050 RESID 15 (K): N 120.019 120.019 119.643 0.376 RESID 15 (K): HA 4.378 4.378 4.681 -0.303 RESID 15 (K): CA 55.874 55.874 55.058 0.816 RESID 15 (K): CB 33.597 33.597 35.103 -1.506 RESID 15 (K): H 7.709 7.709 7.783 -0.074 RESID 16 (A): N 123.520 123.520 123.699 -0.179 RESID 16 (A): HA 4.646 4.646 4.613 0.033 RESID 16 (A): CB 19.305 19.305 19.450 -0.145 RESID 16 (A): H 8.288 8.288 8.276 0.012 RESID 17 (C): HA 4.870 4.870 4.691 0.179 RESID 17 (C): CB 40.951 40.951 30.862 10.089 RESID 17 (C): H 8.916 8.916 8.307 0.609 RESID 18 (R): N 122.376 122.376 122.476 -0.100 RESID 18 (R): HA 4.811 4.811 4.853 -0.042 RESID 18 (R): CB 31.645 31.645 29.762 1.883 RESID 18 (R): H 8.546 8.546 8.466 0.080 RESID 19 (E): HA 4.611 4.611 4.124 0.487 RESID 19 (E): CB 31.571 31.571 30.494 1.077 RESID 19 (E): H 8.997 8.997 7.706 1.291 RESID 20 (V): N 123.513 123.513 122.614 0.899 RESID 20 (V): HA 4.682 4.682 4.248 0.434 RESID 20 (V): CB 33.366 33.366 33.732 -0.366 RESID 20 (V): H 8.581 8.581 8.155 0.426 RESID 21 (K): HA 4.722 4.722 4.753 -0.031 RESID 21 (K): CB 34.934 34.934 35.526 -0.592 RESID 21 (K): H 8.902 8.902 8.440 0.462 RESID 22 (C): HA 5.391 5.391 5.476 -0.085 RESID 22 (C): CB 39.670 39.670 29.634 10.036 RESID 22 (C): H 8.986 8.986 8.565 0.421 RESID 23 (K): N 122.935 122.935 123.526 -0.591 RESID 23 (K): HA 4.575 4.575 4.686 -0.111 RESID 23 (K): CB 34.782 34.782 35.158 -0.376 RESID 23 (K): H 8.844 8.844 9.213 -0.369 RESID 24 (T): N 117.783 117.783 115.710 2.073 RESID 24 (T): HA 4.494 4.494 4.312 0.182 RESID 24 (T): CA 62.443 62.443 62.575 -0.132 RESID 24 (T): CB 69.712 69.712 69.297 0.415 RESID 24 (T): H 8.518 8.518 8.381 0.137 N HA C CA CB H RESID 3 (S): -0.527 -0.101 ----- ----- 0.351 0.346 RESID 4 (C): -2.408 -0.220 ----- ----- 10.702 -0.207 RESID 5 (E): -0.539 -0.167 ----- ----- -0.316 -0.421 RESID 6 (T): 0.707 -0.271 ----- ----- -0.011 -0.070 RESID 7 (F): ----- -0.161 ----- ----- 0.664 0.975 RESID 8 (I): -0.699 -0.477 ----- ----- -0.341 0.107 RESID 9 (V): 0.705 -0.037 ----- ----- -0.242 0.664 RESID 10 (A): 3.079 -0.169 ----- ----- 1.265 -0.029 RESID 11 (C): -0.848 0.619 ----- ----- 15.702 0.051 RESID 12 (D): 0.672 -0.302 ----- 0.600 -1.250 0.341 RESID 13 (G): 0.368 ----- ----- 1.003 ----- 0.361 RESID 14 (G): 1.812 ----- ----- 0.202 ----- -0.050 RESID 15 (K): 0.376 -0.303 ----- 0.816 -1.506 -0.074 RESID 16 (A): -0.179 0.033 ----- ----- -0.145 0.012 RESID 17 (C): ----- 0.179 ----- ----- 10.089 0.609 RESID 18 (R): -0.100 -0.042 ----- ----- 1.883 0.080 RESID 19 (E): ----- 0.487 ----- ----- 1.077 1.291 RESID 20 (V): 0.899 0.434 ----- ----- -0.366 0.426 RESID 21 (K): ----- -0.031 ----- ----- -0.592 0.462 RESID 22 (C): ----- -0.085 ----- ----- 10.036 0.421 RESID 23 (K): -0.591 -0.111 ----- ----- -0.376 -0.369 RESID 24 (T): 2.073 0.182 ----- -0.132 0.415 0.137 DATA CS_STAT_INFO N RMS: 1.273 ppm Count: 17 Average Difference: -0.282 +/- 1.280 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 25 Average Difference: 0.025 +/- 0.275 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: 0.647 ppm Count: 5 Average Difference: -0.498 +/- 0.461 ppm DATA CS_STAT_INFO CB RMS: 5.236 ppm Count: 21 Average Difference: -2.215 +/- 4.861 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 23 Average Difference: -0.241 +/- 0.409 ppm