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 1zgl_1_C DATA FIRST_RESID 1 DATA SEQUENCE VHFFKNIVTP RTPG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.044 176.094 -0.084 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 2 H N 2.876 121.845 119.070 -0.168 0.000 1.943 2 H HA 0.413 4.969 4.556 -0.001 0.000 0.139 2 H C -0.023 175.044 175.328 -0.434 0.000 0.981 2 H CA 0.359 56.163 56.048 -0.406 0.000 0.749 2 H CB 0.165 29.473 29.762 -0.756 0.000 0.643 2 H HN 0.531 nan 8.280 nan 0.000 0.334 3 F N 1.838 121.900 119.950 0.188 0.000 2.472 3 F HA 0.272 4.799 4.527 -0.001 0.000 0.364 3 F C -0.173 175.724 175.800 0.162 0.000 1.090 3 F CA -0.457 57.665 58.000 0.203 0.000 1.188 3 F CB 0.104 39.186 39.000 0.138 0.000 1.105 3 F HN -0.070 nan 8.300 nan 0.000 0.536 4 F N 3.029 123.071 119.950 0.153 0.000 2.484 4 F HA 0.231 4.758 4.527 0.000 0.000 0.360 4 F C 0.835 176.701 175.800 0.111 0.000 1.101 4 F CA -0.536 57.522 58.000 0.096 0.000 1.251 4 F CB 0.417 39.453 39.000 0.060 0.000 1.132 4 F HN 0.419 nan 8.300 nan 0.000 0.570 5 K N 1.466 122.001 120.400 0.224 0.000 2.117 5 K HA 0.293 4.613 4.320 -0.001 0.000 0.240 5 K C -0.505 176.178 176.600 0.139 0.000 1.031 5 K CA -0.584 55.793 56.287 0.150 0.000 0.909 5 K CB 0.782 33.337 32.500 0.090 0.000 1.097 5 K HN 0.744 nan 8.250 nan 0.000 0.492 6 N N 0.305 119.061 118.700 0.093 0.000 2.416 6 N HA 0.440 5.180 4.740 -0.001 0.000 0.276 6 N C -1.598 173.941 175.510 0.049 0.000 1.261 6 N CA -0.622 52.471 53.050 0.072 0.000 0.790 6 N CB 1.085 39.611 38.487 0.065 0.000 1.554 6 N HN 0.445 nan 8.380 nan 0.000 0.481 7 I N 0.824 121.417 120.570 0.040 0.000 2.957 7 I HA 0.470 4.639 4.170 -0.001 0.000 0.310 7 I C 0.106 176.237 176.117 0.023 0.000 1.063 7 I CA -0.954 60.363 61.300 0.029 0.000 1.033 7 I CB 2.039 40.054 38.000 0.026 0.000 1.230 7 I HN 0.358 nan 8.210 nan 0.000 0.447 8 V N -0.738 119.186 119.914 0.017 0.000 3.165 8 V HA 0.095 4.215 4.120 -0.001 0.000 0.231 8 V C 0.571 176.671 176.094 0.011 0.000 1.365 8 V CA 0.405 62.713 62.300 0.014 0.000 1.286 8 V CB 0.295 32.125 31.823 0.012 0.000 1.081 8 V HN 0.988 nan 8.190 nan 0.000 0.477 9 T N 3.488 118.048 114.554 0.010 0.000 1.654 9 T HA -0.097 4.252 4.350 -0.001 0.000 0.631 9 T C -1.168 173.536 174.700 0.007 0.000 0.940 9 T CA 0.109 62.214 62.100 0.008 0.000 3.353 9 T CB -0.786 68.087 68.868 0.009 0.000 1.933 9 T HN 0.581 nan 8.240 nan 0.000 0.395 10 P HA 0.152 nan 4.420 nan 0.000 0.273 10 P C -0.051 177.252 177.300 0.004 0.000 1.258 10 P CA -0.454 62.648 63.100 0.004 0.000 0.802 10 P CB 0.468 32.170 31.700 0.004 0.000 1.040 11 R N 0.101 120.603 120.500 0.003 0.000 2.368 11 R HA 0.197 4.536 4.340 -0.001 0.000 0.302 11 R C -0.699 175.602 176.300 0.003 0.000 1.002 11 R CA -0.236 55.866 56.100 0.003 0.000 0.929 11 R CB 0.133 30.434 30.300 0.003 0.000 1.073 11 R HN 0.399 nan 8.270 nan 0.000 0.464 12 T N 7.331 121.887 114.554 0.003 0.000 2.822 12 T HA 0.069 4.419 4.350 -0.001 0.000 0.288 12 T C -1.464 173.237 174.700 0.002 0.000 0.991 12 T CA -0.597 61.504 62.100 0.002 0.000 1.176 12 T CB 0.374 69.243 68.868 0.002 0.000 0.951 12 T HN 0.556 nan 8.240 nan 0.000 0.526 13 P HA 0.519 nan 4.420 nan 0.000 0.341 13 P C 0.694 177.994 177.300 0.001 0.000 1.368 13 P CA -0.191 62.910 63.100 0.001 0.000 0.835 13 P CB -0.029 31.672 31.700 0.001 0.000 2.010 14 G N 0.000 108.801 108.800 0.001 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 14 G CA 0.000 45.101 45.100 0.001 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925