REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bbz_1_E DATA FIRST_RESID 1 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE NYITPVNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.493 175.510 -0.029 0.000 1.280 1 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 1 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 2 L N 1.344 122.499 121.223 -0.113 0.000 2.357 2 L HA 0.946 5.286 4.340 -0.000 0.000 0.273 2 L C -0.700 176.046 176.870 -0.208 0.000 1.080 2 L CA -0.461 54.359 54.840 -0.034 0.000 0.803 2 L CB 0.682 42.725 42.059 -0.027 0.000 1.174 2 L HN 0.731 nan 8.230 nan 0.000 0.443 3 F N 2.667 122.615 119.950 -0.003 0.000 2.575 3 F HA 0.704 5.231 4.527 -0.000 0.000 0.330 3 F C -0.208 175.588 175.800 -0.006 0.000 1.056 3 F CA -0.653 57.346 58.000 -0.001 0.000 0.964 3 F CB 2.003 41.005 39.000 0.005 0.000 1.258 3 F HN 0.164 nan 8.300 nan 0.000 0.484 4 V N 1.420 121.437 119.914 0.171 0.000 2.789 4 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 4 V C -0.924 175.212 176.094 0.070 0.000 1.073 4 V CA -0.828 61.522 62.300 0.083 0.000 0.921 4 V CB 1.677 33.509 31.823 0.016 0.000 1.009 4 V HN 0.933 nan 8.190 nan 0.000 0.426 5 A N 5.927 128.777 122.820 0.050 0.000 2.409 5 A HA 0.509 4.829 4.320 -0.000 0.000 0.267 5 A C 0.672 178.203 177.584 -0.090 0.000 1.127 5 A CA -0.143 51.912 52.037 0.030 0.000 0.795 5 A CB 0.322 19.374 19.000 0.087 0.000 1.061 5 A HN 0.994 nan 8.150 nan 0.000 0.502 6 L N 1.404 122.462 121.223 -0.275 0.000 2.307 6 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 6 L C -0.341 176.084 176.870 -0.742 0.000 1.099 6 L CA 0.708 55.178 54.840 -0.616 0.000 0.816 6 L CB -0.275 41.169 42.059 -1.025 0.000 0.952 6 L HN 0.784 nan 8.230 nan 0.000 0.455 7 Y N -2.357 117.901 120.300 -0.070 0.000 2.615 7 Y HA 0.385 4.935 4.550 -0.000 0.000 0.341 7 Y C -0.609 175.356 175.900 0.108 0.000 1.089 7 Y CA -2.091 55.958 58.100 -0.084 0.000 1.049 7 Y CB 0.415 38.645 38.460 -0.383 0.000 1.296 7 Y HN -0.249 nan 8.280 nan 0.000 0.470 8 D N 1.067 121.656 120.400 0.316 0.000 2.341 8 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 8 D C -1.321 175.287 176.300 0.513 0.000 1.106 8 D CA 0.422 54.609 54.000 0.312 0.000 0.905 8 D CB 0.634 41.551 40.800 0.195 0.000 1.202 8 D HN 0.400 nan 8.370 nan 0.000 0.426 9 F N 1.911 122.032 119.950 0.284 0.000 2.557 9 F HA 0.441 4.969 4.527 0.000 0.000 0.316 9 F C -1.617 174.269 175.800 0.143 0.000 1.141 9 F CA -0.799 57.346 58.000 0.240 0.000 0.922 9 F CB 1.216 40.323 39.000 0.178 0.000 1.194 9 F HN 0.075 nan 8.300 nan 0.000 0.443 10 V N 6.373 125.882 119.914 -0.676 0.000 2.370 10 V HA 0.693 4.813 4.120 -0.000 0.000 0.283 10 V C 0.497 176.086 176.094 -0.842 0.000 1.023 10 V CA -0.597 61.379 62.300 -0.540 0.000 0.857 10 V CB 0.929 32.611 31.823 -0.235 0.000 0.985 10 V HN 1.060 nan 8.190 nan 0.000 0.443 11 A N 4.181 126.689 122.820 -0.521 0.000 2.507 11 A HA 0.461 4.781 4.320 -0.000 0.000 0.235 11 A C 0.772 178.254 177.584 -0.169 0.000 1.070 11 A CA 0.216 52.087 52.037 -0.276 0.000 0.768 11 A CB 0.156 19.127 19.000 -0.049 0.000 1.011 11 A HN 1.060 nan 8.150 nan 0.000 0.502 12 S N 0.541 116.203 115.700 -0.064 0.000 2.825 12 S HA 0.538 5.008 4.470 -0.000 0.000 0.242 12 S C 0.541 175.136 174.600 -0.008 0.000 0.980 12 S CA 0.090 58.272 58.200 -0.030 0.000 1.107 12 S CB -0.301 62.896 63.200 -0.005 0.000 1.172 12 S HN 2.483 nan 8.310 nan 0.000 0.483 13 G N 2.158 110.955 108.800 -0.006 0.000 2.693 13 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.226 13 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.226 13 G C -0.475 174.415 174.900 -0.015 0.000 1.354 13 G CA 0.059 45.156 45.100 -0.006 0.000 0.873 13 G HN 0.602 nan 8.290 nan 0.000 0.562 14 D N -0.865 119.518 120.400 -0.028 0.000 2.870 14 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 14 D C 0.677 176.968 176.300 -0.015 0.000 1.147 14 D CA 1.657 55.619 54.000 -0.063 0.000 0.757 14 D CB -1.456 39.256 40.800 -0.146 0.000 1.091 14 D HN 1.352 nan 8.370 nan 0.000 0.429 15 N N -1.969 116.757 118.700 0.045 0.000 2.747 15 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 15 N C -0.268 175.343 175.510 0.168 0.000 1.107 15 N CA 1.371 54.489 53.050 0.114 0.000 0.707 15 N CB -0.929 37.671 38.487 0.188 0.000 1.054 15 N HN 0.637 nan 8.380 nan 0.000 0.555 16 T N -2.022 112.605 114.554 0.122 0.000 2.874 16 T HA 0.598 4.948 4.350 -0.000 0.000 0.281 16 T C -0.013 174.803 174.700 0.194 0.000 0.994 16 T CA -0.884 61.341 62.100 0.209 0.000 1.015 16 T CB 2.213 71.242 68.868 0.269 0.000 1.028 16 T HN 0.211 nan 8.240 nan 0.000 0.523 17 L N 1.057 122.455 121.223 0.291 0.000 2.385 17 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 17 L C -0.304 176.743 176.870 0.294 0.000 0.990 17 L CA -0.362 54.597 54.840 0.200 0.000 0.821 17 L CB 2.275 44.404 42.059 0.117 0.000 1.279 17 L HN 0.824 nan 8.230 nan 0.000 0.412 18 S N 5.733 121.517 115.700 0.140 0.000 2.548 18 S HA 0.644 5.113 4.470 -0.000 0.000 0.277 18 S C -0.146 174.559 174.600 0.176 0.000 1.315 18 S CA -0.350 57.915 58.200 0.108 0.000 1.050 18 S CB 0.187 63.391 63.200 0.007 0.000 0.918 18 S HN 0.603 nan 8.310 nan 0.000 0.497 19 I N -0.389 120.331 120.570 0.251 0.000 2.934 19 I HA 0.722 4.892 4.170 -0.000 0.000 0.306 19 I C -0.754 175.480 176.117 0.194 0.000 1.110 19 I CA -0.767 60.661 61.300 0.213 0.000 1.019 19 I CB 2.458 40.606 38.000 0.247 0.000 1.227 19 I HN 0.321 nan 8.210 nan 0.000 0.434 20 T N 2.001 116.640 114.554 0.142 0.000 2.887 20 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 20 T C -0.420 174.340 174.700 0.101 0.000 1.021 20 T CA -0.706 61.465 62.100 0.118 0.000 1.000 20 T CB 1.747 70.663 68.868 0.079 0.000 1.034 20 T HN 0.671 nan 8.240 nan 0.000 0.467 21 K N 1.061 121.515 120.400 0.091 0.000 2.491 21 K HA 0.247 4.567 4.320 -0.000 0.000 0.279 21 K C 1.316 177.932 176.600 0.027 0.000 1.026 21 K CA 1.334 57.648 56.287 0.045 0.000 1.070 21 K CB -0.415 32.109 32.500 0.039 0.000 0.887 21 K HN 0.931 nan 8.250 nan 0.000 0.481 22 G N 2.679 111.484 108.800 0.008 0.000 2.217 22 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.246 22 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.246 22 G C 0.020 174.933 174.900 0.022 0.000 0.990 22 G CA 0.343 45.448 45.100 0.008 0.000 0.627 22 G HN 0.720 nan 8.290 nan 0.000 0.522 23 E N 1.155 121.378 120.200 0.038 0.000 2.373 23 E HA 0.448 4.798 4.350 -0.000 0.000 0.267 23 E C 0.369 177.000 176.600 0.050 0.000 1.032 23 E CA -0.245 56.182 56.400 0.045 0.000 0.889 23 E CB 0.331 30.067 29.700 0.060 0.000 0.984 23 E HN 0.375 nan 8.360 nan 0.000 0.425 24 K N 3.331 123.758 120.400 0.045 0.000 2.098 24 K HA 0.482 4.802 4.320 -0.000 0.000 0.261 24 K C -0.599 176.041 176.600 0.067 0.000 0.987 24 K CA -0.559 55.761 56.287 0.055 0.000 0.916 24 K CB 0.818 33.340 32.500 0.037 0.000 1.039 24 K HN 0.405 nan 8.250 nan 0.000 0.455 25 L N -1.784 119.499 121.223 0.099 0.000 2.540 25 L HA 0.614 4.954 4.340 -0.000 0.000 0.256 25 L C -1.066 175.883 176.870 0.132 0.000 1.001 25 L CA -1.315 53.576 54.840 0.086 0.000 0.843 25 L CB 1.588 43.682 42.059 0.060 0.000 1.436 25 L HN 0.269 nan 8.230 nan 0.000 0.410 26 R N 1.051 121.590 120.500 0.065 0.000 2.407 26 R HA 0.700 5.040 4.340 -0.000 0.000 0.303 26 R C -1.140 175.137 176.300 -0.037 0.000 0.981 26 R CA -0.886 55.258 56.100 0.073 0.000 0.905 26 R CB 2.315 32.629 30.300 0.022 0.000 1.099 26 R HN 0.576 nan 8.270 nan 0.000 0.459 27 V N 5.279 125.152 119.914 -0.069 0.000 2.370 27 V HA 0.212 4.332 4.120 -0.000 0.000 0.279 27 V C 1.263 177.228 176.094 -0.213 0.000 1.029 27 V CA -0.206 61.907 62.300 -0.311 0.000 0.870 27 V CB 1.415 32.856 31.823 -0.636 0.000 0.984 27 V HN 0.652 nan 8.190 nan 0.000 0.451 28 L N 4.154 125.212 121.223 -0.275 0.000 2.590 28 L HA 0.598 4.938 4.340 -0.000 0.000 0.227 28 L C 0.979 177.722 176.870 -0.211 0.000 1.099 28 L CA 0.536 55.254 54.840 -0.205 0.000 0.872 28 L CB 0.209 42.145 42.059 -0.206 0.000 1.088 28 L HN 0.816 nan 8.230 nan 0.000 0.479 29 G N -1.361 107.228 108.800 -0.351 0.000 2.313 29 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 29 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 29 G C -2.218 172.434 174.900 -0.414 0.000 1.356 29 G CA -0.582 44.382 45.100 -0.227 0.000 0.833 29 G HN -0.196 nan 8.290 nan 0.000 0.552 30 Y N 0.101 120.506 120.300 0.175 0.000 2.609 30 Y HA 0.580 5.130 4.550 0.000 0.000 0.342 30 Y C 0.582 176.702 175.900 0.366 0.000 1.058 30 Y CA -0.999 57.275 58.100 0.291 0.000 1.055 30 Y CB 1.846 40.385 38.460 0.132 0.000 1.292 30 Y HN 0.807 nan 8.280 nan 0.000 0.476 31 N N 0.538 119.499 118.700 0.434 0.000 2.364 31 N HA -0.020 4.720 4.740 -0.000 0.000 0.264 31 N C 1.078 176.655 175.510 0.113 0.000 1.263 31 N CA 0.104 53.236 53.050 0.138 0.000 0.959 31 N CB -0.088 38.304 38.487 -0.158 0.000 1.204 31 N HN 0.931 nan 8.380 nan 0.000 0.550 32 H N 0.061 119.166 119.070 0.059 0.000 2.357 32 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 32 H C 0.649 176.005 175.328 0.046 0.000 1.108 32 H CA 2.161 58.238 56.048 0.050 0.000 1.273 32 H CB -0.694 29.079 29.762 0.019 0.000 1.367 32 H HN 0.823 nan 8.280 nan 0.000 0.498 33 N N -0.080 118.310 118.700 -0.517 0.000 2.280 33 N HA 0.122 4.862 4.740 -0.000 0.000 0.192 33 N C 1.145 176.564 175.510 -0.152 0.000 1.109 33 N CA 0.414 53.300 53.050 -0.273 0.000 0.855 33 N CB 0.588 38.886 38.487 -0.316 0.000 0.974 33 N HN 0.506 nan 8.380 nan 0.000 0.482 34 G N 1.545 110.299 108.800 -0.078 0.000 2.189 34 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.267 34 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.267 34 G C 0.619 175.533 174.900 0.024 0.000 0.975 34 G CA 0.606 45.710 45.100 0.008 0.000 0.644 34 G HN 0.509 nan 8.290 nan 0.000 0.537 35 E N -1.494 118.661 120.200 -0.074 0.000 2.208 35 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 35 E C 0.626 177.046 176.600 -0.299 0.000 0.988 35 E CA 0.533 56.803 56.400 -0.217 0.000 0.828 35 E CB 0.112 29.616 29.700 -0.327 0.000 0.763 35 E HN 0.703 nan 8.360 nan 0.000 0.478 36 W N -0.530 120.764 121.300 -0.011 0.000 2.761 36 W HA 0.410 5.070 4.660 -0.000 0.000 0.340 36 W C -0.650 176.032 176.519 0.272 0.000 1.072 36 W CA -1.009 56.367 57.345 0.052 0.000 1.215 36 W CB 1.485 30.880 29.460 -0.107 0.000 1.420 36 W HN -0.149 nan 8.180 nan 0.000 0.519 37 C N 2.276 121.904 119.300 0.547 0.000 2.698 37 C HA 0.600 5.060 4.460 -0.000 0.000 0.309 37 C C -0.563 174.380 174.990 -0.079 0.000 1.186 37 C CA -0.736 58.361 59.018 0.131 0.000 1.474 37 C CB 1.167 28.722 27.740 -0.307 0.000 2.020 37 C HN 0.715 nan 8.230 nan 0.000 0.474 38 E N 2.649 122.518 120.200 -0.552 0.000 2.129 38 E HA 0.610 4.960 4.350 -0.000 0.000 0.283 38 E C -0.034 176.277 176.600 -0.482 0.000 1.080 38 E CA 0.253 56.159 56.400 -0.824 0.000 0.867 38 E CB 0.885 29.965 29.700 -1.033 0.000 1.056 38 E HN 1.014 nan 8.360 nan 0.000 0.404 39 A N 4.539 127.152 122.820 -0.346 0.000 2.330 39 A HA 0.625 4.945 4.320 -0.000 0.000 0.329 39 A C -0.878 176.608 177.584 -0.164 0.000 1.135 39 A CA -0.720 51.186 52.037 -0.219 0.000 0.817 39 A CB 1.270 20.193 19.000 -0.130 0.000 1.269 39 A HN 0.646 nan 8.150 nan 0.000 0.469 40 Q N 0.580 120.316 119.800 -0.107 0.000 2.274 40 Q HA 0.554 4.894 4.340 -0.000 0.000 0.268 40 Q C -0.557 175.427 176.000 -0.028 0.000 1.015 40 Q CA -0.433 55.328 55.803 -0.072 0.000 0.775 40 Q CB 1.696 30.390 28.738 -0.073 0.000 1.256 40 Q HN 0.966 nan 8.270 nan 0.000 0.442 41 T N -0.052 114.495 114.554 -0.012 0.000 2.762 41 T HA 0.445 4.795 4.350 -0.000 0.000 0.272 41 T C 0.488 175.191 174.700 0.005 0.000 0.982 41 T CA -0.663 61.442 62.100 0.009 0.000 1.013 41 T CB 0.933 69.817 68.868 0.026 0.000 1.309 41 T HN 0.553 nan 8.240 nan 0.000 0.572 42 K N 0.139 120.547 120.400 0.012 0.000 2.439 42 K HA 0.145 4.464 4.320 -0.000 0.000 0.197 42 K C 1.538 178.142 176.600 0.007 0.000 1.041 42 K CA 0.876 57.168 56.287 0.008 0.000 0.970 42 K CB -0.299 32.208 32.500 0.011 0.000 0.773 42 K HN 0.522 nan 8.250 nan 0.000 0.479 43 N N -0.388 118.318 118.700 0.010 0.000 2.325 43 N HA 0.100 4.840 4.740 -0.000 0.000 0.182 43 N C 0.392 175.903 175.510 0.002 0.000 1.088 43 N CA 0.189 53.245 53.050 0.010 0.000 0.879 43 N CB 0.955 39.454 38.487 0.019 0.000 0.983 43 N HN 0.243 nan 8.380 nan 0.000 0.471 44 G N -0.157 108.640 108.800 -0.005 0.000 2.302 44 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.264 44 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.264 44 G C -1.964 172.916 174.900 -0.034 0.000 1.335 44 G CA -0.820 44.269 45.100 -0.018 0.000 0.982 44 G HN 0.032 nan 8.290 nan 0.000 0.473 45 Q N -0.835 118.933 119.800 -0.053 0.000 2.458 45 Q HA 0.708 5.048 4.340 -0.000 0.000 0.282 45 Q C -0.121 175.815 176.000 -0.107 0.000 1.106 45 Q CA -0.514 55.229 55.803 -0.100 0.000 0.814 45 Q CB 2.624 31.279 28.738 -0.138 0.000 1.425 45 Q HN 1.992 nan 8.270 nan 0.000 0.437 46 G N -0.072 108.617 108.800 -0.186 0.000 2.339 46 G HA2 0.195 4.155 3.960 -0.000 0.000 0.302 46 G HA3 0.195 4.155 3.960 -0.000 0.000 0.302 46 G C -2.234 172.533 174.900 -0.222 0.000 1.425 46 G CA -1.134 43.857 45.100 -0.182 0.000 0.899 46 G HN 0.442 nan 8.290 nan 0.000 0.619 47 W N 0.364 121.644 121.300 -0.033 0.000 2.238 47 W HA 0.508 5.168 4.660 -0.001 0.000 0.321 47 W C 0.796 177.377 176.519 0.103 0.000 1.293 47 W CA 0.148 57.479 57.345 -0.023 0.000 1.204 47 W CB 1.476 30.797 29.460 -0.232 0.000 1.167 47 W HN 0.625 nan 8.180 nan 0.000 0.553 48 V N 1.234 121.350 119.914 0.336 0.000 3.078 48 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 48 V C -2.812 173.209 176.094 -0.122 0.000 1.138 48 V CA -3.705 58.558 62.300 -0.061 0.000 1.007 48 V CB 1.865 33.628 31.823 -0.101 0.000 1.045 48 V HN 0.258 nan 8.190 nan 0.000 0.432 49 P HA 0.279 nan 4.420 nan 0.000 0.267 49 P C 0.742 177.889 177.300 -0.255 0.000 1.209 49 P CA 0.313 62.971 63.100 -0.737 0.000 0.763 49 P CB 1.062 32.114 31.700 -1.081 0.000 0.816 50 S N 2.698 118.315 115.700 -0.138 0.000 2.383 50 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 50 S C 1.449 176.087 174.600 0.064 0.000 1.030 50 S CA 1.616 59.832 58.200 0.027 0.000 1.002 50 S CB -0.792 62.486 63.200 0.130 0.000 0.829 50 S HN 0.659 nan 8.310 nan 0.000 0.467 51 N N 0.122 118.860 118.700 0.063 0.000 2.515 51 N HA -0.053 4.687 4.740 -0.000 0.000 0.191 51 N C 0.412 176.117 175.510 0.326 0.000 1.182 51 N CA 0.474 53.619 53.050 0.158 0.000 0.879 51 N CB -0.525 38.033 38.487 0.117 0.000 0.984 51 N HN 0.341 nan 8.380 nan 0.000 0.453 52 Y N 0.779 121.110 120.300 0.052 0.000 2.457 52 Y HA 0.387 4.937 4.550 -0.000 0.000 0.263 52 Y C 0.926 176.822 175.900 -0.008 0.000 1.164 52 Y CA -0.950 57.230 58.100 0.133 0.000 1.274 52 Y CB 0.134 38.663 38.460 0.115 0.000 1.097 52 Y HN 0.160 nan 8.280 nan 0.000 0.523 53 I N -3.618 117.033 120.570 0.135 0.000 3.108 53 I HA 0.827 4.996 4.170 -0.000 0.000 0.312 53 I C -0.425 175.795 176.117 0.172 0.000 1.095 53 I CA -0.808 60.561 61.300 0.115 0.000 1.000 53 I CB 2.626 40.684 38.000 0.096 0.000 1.229 53 I HN -0.284 nan 8.210 nan 0.000 0.454 54 T N 2.227 116.941 114.554 0.268 0.000 2.886 54 T HA 0.486 4.836 4.350 -0.000 0.000 0.330 54 T C -2.944 171.845 174.700 0.148 0.000 1.488 54 T CA -0.989 61.255 62.100 0.241 0.000 1.054 54 T CB 2.096 71.000 68.868 0.061 0.000 1.348 54 T HN 0.517 nan 8.240 nan 0.000 0.489 55 P HA 0.078 nan 4.420 nan 0.000 0.266 55 P C 1.390 178.538 177.300 -0.253 0.000 1.195 55 P CA -0.329 62.447 63.100 -0.540 0.000 0.768 55 P CB 0.435 31.849 31.700 -0.476 0.000 0.838 56 V N 0.405 120.169 119.914 -0.249 0.000 2.278 56 V HA -0.292 3.827 4.120 -0.000 0.000 0.251 56 V C 1.395 177.432 176.094 -0.096 0.000 1.062 56 V CA 2.400 64.625 62.300 -0.125 0.000 1.038 56 V CB -2.243 29.521 31.823 -0.099 0.000 0.646 56 V HN 0.605 nan 8.190 nan 0.000 0.447 57 N N -1.174 117.463 118.700 -0.105 0.000 2.377 57 N HA 0.439 5.179 4.740 -0.000 0.000 0.259 57 N C 0.530 175.998 175.510 -0.071 0.000 1.332 57 N CA 0.459 53.464 53.050 -0.074 0.000 0.877 57 N CB 0.476 38.928 38.487 -0.059 0.000 1.299 57 N HN 0.530 nan 8.380 nan 0.000 0.501 58 S N 0.000 115.648 115.700 -0.086 0.000 2.498 58 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 58 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 58 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517