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 1lek_1_P DATA FIRST_RESID 1 DATA SEQUENCE EQYKFYSV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.722 29.700 0.036 0.000 0.812 2 Q N 1.023 120.872 119.800 0.081 0.000 2.368 2 Q HA 0.226 4.566 4.340 -0.000 0.000 0.237 2 Q C -1.475 174.604 176.000 0.132 0.000 0.987 2 Q CA -0.130 55.750 55.803 0.127 0.000 0.896 2 Q CB 0.563 29.388 28.738 0.146 0.000 1.241 2 Q HN 0.511 nan 8.270 nan 0.000 0.485 3 Y N 1.537 121.817 120.300 -0.033 0.000 2.307 3 Y HA 0.319 4.868 4.550 -0.000 0.000 0.324 3 Y C -0.539 175.246 175.900 -0.192 0.000 1.238 3 Y CA -0.337 57.640 58.100 -0.205 0.000 1.280 3 Y CB 0.970 39.148 38.460 -0.470 0.000 1.248 3 Y HN 0.551 nan 8.280 nan 0.000 0.508 4 K N 5.511 125.437 120.400 -0.789 0.000 2.264 4 K HA 0.245 4.565 4.320 -0.000 0.000 0.277 4 K C -1.464 174.697 176.600 -0.731 0.000 1.067 4 K CA -0.304 55.679 56.287 -0.505 0.000 0.900 4 K CB 0.191 32.479 32.500 -0.353 0.000 1.124 4 K HN 0.495 nan 8.250 nan 0.000 0.469 5 F N 2.401 122.228 119.950 -0.205 0.000 2.370 5 F HA 0.281 4.808 4.527 -0.000 0.000 0.319 5 F C 0.150 175.963 175.800 0.022 0.000 1.129 5 F CA -0.364 57.617 58.000 -0.033 0.000 1.109 5 F CB 0.492 39.533 39.000 0.067 0.000 1.262 5 F HN 0.391 nan 8.300 nan 0.000 0.534 6 Y N 0.150 120.565 120.300 0.191 0.000 2.524 6 Y HA 0.395 4.945 4.550 -0.000 0.000 0.347 6 Y C 0.040 176.014 175.900 0.124 0.000 1.005 6 Y CA -1.224 56.937 58.100 0.103 0.000 1.025 6 Y CB 1.668 40.157 38.460 0.048 0.000 1.275 6 Y HN 0.622 nan 8.280 nan 0.000 0.460 7 S N 2.400 117.664 115.700 -0.726 0.000 2.542 7 S HA 0.143 4.613 4.470 -0.000 0.000 0.287 7 S C -0.156 174.449 174.600 0.008 0.000 1.315 7 S CA -0.222 57.769 58.200 -0.348 0.000 1.037 7 S CB -0.016 62.895 63.200 -0.483 0.000 0.822 7 S HN 0.582 nan 8.310 nan 0.000 0.513 8 V N 0.000 119.928 119.914 0.023 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.345 62.300 0.075 0.000 1.235 8 V CB 0.000 31.849 31.823 0.044 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556