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 1vzj_1_B DATA FIRST_RESID 1 DATA SEQUENCE DTLDEAERQW KAEFHRWSSY XVHWKNQFDH Y 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.801 40.800 0.003 0.000 0.688 2 T N 1.365 115.921 114.554 0.004 0.000 2.653 2 T HA -0.300 4.050 4.350 -0.000 0.000 0.267 2 T C 2.084 176.786 174.700 0.004 0.000 1.037 2 T CA 1.613 63.716 62.100 0.004 0.000 1.159 2 T CB -0.568 68.300 68.868 0.000 0.000 0.859 2 T HN 0.485 nan 8.240 nan 0.000 0.449 3 L N 1.131 122.354 121.223 -0.001 0.000 2.079 3 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 3 L C 2.859 179.733 176.870 0.006 0.000 1.081 3 L CA 1.828 56.665 54.840 -0.005 0.000 0.752 3 L CB -0.710 41.343 42.059 -0.011 0.000 0.896 3 L HN 0.308 nan 8.230 nan 0.000 0.433 4 D N -0.241 120.166 120.400 0.011 0.000 2.183 4 D HA -0.142 4.497 4.640 -0.000 0.000 0.203 4 D C 2.051 178.371 176.300 0.032 0.000 0.969 4 D CA 0.968 54.980 54.000 0.021 0.000 0.842 4 D CB 0.127 40.936 40.800 0.016 0.000 0.957 4 D HN 0.419 nan 8.370 nan 0.000 0.484 5 E N 1.055 121.271 120.200 0.027 0.000 2.028 5 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 5 E C 2.179 178.810 176.600 0.051 0.000 0.988 5 E CA 1.031 57.452 56.400 0.034 0.000 0.799 5 E CB -0.056 29.659 29.700 0.025 0.000 0.755 5 E HN 0.144 nan 8.360 nan 0.000 0.447 6 A N 1.250 124.097 122.820 0.045 0.000 1.892 6 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 6 A C 2.127 179.782 177.584 0.117 0.000 1.188 6 A CA 2.021 54.094 52.037 0.059 0.000 0.631 6 A CB -0.667 18.344 19.000 0.018 0.000 0.822 6 A HN 0.342 nan 8.150 nan 0.000 0.447 7 E N -0.618 119.646 120.200 0.105 0.000 2.077 7 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 7 E C 2.329 179.058 176.600 0.216 0.000 0.989 7 E CA 1.150 57.663 56.400 0.187 0.000 0.800 7 E CB -0.174 29.597 29.700 0.118 0.000 0.746 7 E HN 0.582 nan 8.360 nan 0.000 0.452 8 R N 0.276 120.848 120.500 0.121 0.000 2.062 8 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 8 R C 2.420 178.766 176.300 0.076 0.000 1.136 8 R CA 1.932 58.080 56.100 0.079 0.000 0.948 8 R CB -0.158 30.171 30.300 0.049 0.000 0.845 8 R HN 0.267 nan 8.270 nan 0.000 0.430 9 Q N -0.796 119.059 119.800 0.092 0.000 2.096 9 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 9 Q C 1.703 177.770 176.000 0.112 0.000 0.982 9 Q CA 2.037 57.891 55.803 0.084 0.000 0.850 9 Q CB -0.349 28.440 28.738 0.085 0.000 0.901 9 Q HN 0.449 nan 8.270 nan 0.000 0.422 10 W N 1.694 122.990 121.300 -0.007 0.000 2.333 10 W HA -0.214 4.445 4.660 -0.001 0.000 0.316 10 W C 1.654 178.175 176.519 0.003 0.000 1.215 10 W CA 1.579 58.916 57.345 -0.014 0.000 1.278 10 W CB -0.156 29.284 29.460 -0.034 0.000 1.154 10 W HN -0.088 nan 8.180 nan 0.000 0.486 11 K N -0.170 120.090 120.400 -0.233 0.000 2.097 11 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 11 K C 2.269 178.738 176.600 -0.219 0.000 1.049 11 K CA 1.486 57.511 56.287 -0.437 0.000 0.933 11 K CB -0.614 31.759 32.500 -0.212 0.000 0.717 11 K HN 0.192 nan 8.250 nan 0.000 0.442 12 A N 1.446 124.210 122.820 -0.094 0.000 2.024 12 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 12 A C 1.636 179.207 177.584 -0.022 0.000 1.164 12 A CA 1.438 53.456 52.037 -0.032 0.000 0.643 12 A CB -0.196 18.802 19.000 -0.004 0.000 0.806 12 A HN 0.181 nan 8.150 nan 0.000 0.451 13 E N -1.280 118.885 120.200 -0.059 0.000 2.427 13 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 13 E C 1.400 177.982 176.600 -0.031 0.000 1.028 13 E CA 0.210 56.583 56.400 -0.045 0.000 0.864 13 E CB -0.329 29.349 29.700 -0.037 0.000 0.813 13 E HN 0.714 nan 8.360 nan 0.000 0.514 14 F N 1.566 121.397 119.950 -0.198 0.000 2.146 14 F HA -0.206 4.320 4.527 -0.000 0.000 0.298 14 F C 2.423 178.239 175.800 0.026 0.000 1.096 14 F CA 1.647 59.574 58.000 -0.121 0.000 1.275 14 F CB -0.244 38.617 39.000 -0.233 0.000 1.008 14 F HN 0.101 nan 8.300 nan 0.000 0.480 15 H N 0.432 119.415 119.070 -0.145 0.000 2.289 15 H HA -0.194 4.363 4.556 0.001 0.000 0.296 15 H C 2.591 177.712 175.328 -0.345 0.000 1.091 15 H CA 2.555 58.459 56.048 -0.240 0.000 1.274 15 H CB -0.496 29.201 29.762 -0.107 0.000 1.364 15 H HN 0.260 nan 8.280 nan 0.000 0.490 16 R N -1.055 119.136 120.500 -0.516 0.000 2.080 16 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 16 R C 2.361 178.140 176.300 -0.867 0.000 1.137 16 R CA 1.906 57.564 56.100 -0.737 0.000 0.943 16 R CB -0.863 29.110 30.300 -0.545 0.000 0.846 16 R HN 0.518 nan 8.270 nan 0.000 0.431 17 W N 0.851 121.702 121.300 -0.748 0.000 2.317 17 W HA -0.264 4.396 4.660 -0.001 0.000 0.318 17 W C 2.619 178.807 176.519 -0.552 0.000 1.227 17 W CA 2.386 59.369 57.345 -0.603 0.000 1.269 17 W CB -0.836 28.386 29.460 -0.397 0.000 1.155 17 W HN 0.132 nan 8.180 nan 0.000 0.484 18 S N -0.734 114.570 115.700 -0.660 0.000 2.400 18 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 18 S C 2.146 176.367 174.600 -0.632 0.000 1.025 18 S CA 2.047 59.792 58.200 -0.758 0.000 0.993 18 S CB -0.993 61.762 63.200 -0.741 0.000 0.808 18 S HN 0.363 nan 8.310 nan 0.000 0.478 19 S N -0.638 114.672 115.700 -0.649 0.000 2.383 19 S HA 0.041 4.511 4.470 -0.000 0.000 0.227 19 S C 0.578 174.850 174.600 -0.547 0.000 1.026 19 S CA 0.297 58.119 58.200 -0.629 0.000 0.981 19 S CB -0.460 62.307 63.200 -0.723 0.000 0.818 19 S HN 0.569 nan 8.310 nan 0.000 0.472 23 H N -1.225 117.839 119.070 -0.010 0.000 2.353 23 H HA -0.214 4.341 4.556 -0.000 0.000 0.300 23 H C 1.829 177.161 175.328 0.006 0.000 1.090 23 H CA 2.183 58.224 56.048 -0.012 0.000 1.327 23 H CB 0.019 29.775 29.762 -0.011 0.000 1.383 23 H HN 0.696 nan 8.280 nan 0.000 0.508 24 W N 2.808 124.120 121.300 0.019 0.000 2.363 24 W HA -0.165 4.494 4.660 -0.001 0.000 0.296 24 W C 2.553 179.081 176.519 0.015 0.000 1.212 24 W CA 1.484 58.816 57.345 -0.022 0.000 1.260 24 W CB 0.035 29.448 29.460 -0.078 0.000 1.131 24 W HN -0.035 nan 8.180 nan 0.000 0.530 25 K N 0.481 120.983 120.400 0.170 0.000 1.991 25 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 25 K C 1.723 178.272 176.600 -0.085 0.000 1.049 25 K CA 2.130 58.432 56.287 0.024 0.000 0.932 25 K CB -0.691 31.890 32.500 0.136 0.000 0.717 25 K HN 0.121 nan 8.250 nan 0.000 0.441 26 N N 1.137 119.806 118.700 -0.051 0.000 2.007 26 N HA -0.243 4.497 4.740 -0.000 0.000 0.197 26 N C 1.850 177.256 175.510 -0.174 0.000 1.050 26 N CA 1.785 54.786 53.050 -0.082 0.000 0.856 26 N CB -0.610 37.832 38.487 -0.076 0.000 1.050 26 N HN 0.344 nan 8.380 nan 0.000 0.423 27 Q N -0.732 118.912 119.800 -0.259 0.000 2.173 27 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 27 Q C 1.869 177.611 176.000 -0.430 0.000 0.989 27 Q CA 1.448 57.017 55.803 -0.389 0.000 0.872 27 Q CB -0.285 28.213 28.738 -0.399 0.000 0.909 27 Q HN 0.432 nan 8.270 nan 0.000 0.420 28 F N 1.131 120.675 119.950 -0.677 0.000 2.102 28 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 28 F C 1.568 177.182 175.800 -0.309 0.000 1.105 28 F CA 1.936 59.530 58.000 -0.676 0.000 1.239 28 F CB -0.338 37.960 39.000 -1.171 0.000 0.991 28 F HN 0.135 nan 8.300 nan 0.000 0.474 29 D N -0.685 119.556 120.400 -0.265 0.000 2.092 29 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 29 D C 2.312 178.505 176.300 -0.178 0.000 0.994 29 D CA 1.837 55.693 54.000 -0.239 0.000 0.828 29 D CB -1.074 39.691 40.800 -0.058 0.000 0.963 29 D HN 0.493 nan 8.370 nan 0.000 0.450 30 H N -0.457 118.496 119.070 -0.196 0.000 2.252 30 H HA -0.175 4.381 4.556 -0.000 0.000 0.292 30 H C 0.485 175.839 175.328 0.044 0.000 1.082 30 H CA 1.245 57.241 56.048 -0.087 0.000 1.229 30 H CB -0.001 29.686 29.762 -0.125 0.000 1.353 30 H HN 0.052 nan 8.280 nan 0.000 0.488 31 Y N 0.000 120.164 120.300 -0.227 0.000 2.660 31 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 31 Y CA 0.000 57.932 58.100 -0.280 0.000 1.940 31 Y CB 0.000 38.353 38.460 -0.178 0.000 1.050 31 Y HN 0.000 nan 8.280 nan 0.000 0.758