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 1u93_1_C DATA FIRST_RESID 1 DATA SEQUENCE EQDKWAS 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 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 Q N 1.675 121.459 119.800 -0.027 0.000 2.288 2 Q HA 0.230 4.570 4.340 0.000 0.000 0.258 2 Q C -1.023 174.950 176.000 -0.045 0.000 0.957 2 Q CA -0.047 55.740 55.803 -0.025 0.000 0.919 2 Q CB 0.809 29.532 28.738 -0.026 0.000 1.185 2 Q HN 0.508 nan 8.270 nan 0.000 0.408 3 D N 2.373 122.754 120.400 -0.032 0.000 2.406 3 D HA -0.090 4.550 4.640 0.000 0.000 0.234 3 D C 0.858 177.075 176.300 -0.138 0.000 1.196 3 D CA 0.430 54.397 54.000 -0.055 0.000 0.881 3 D CB 0.794 41.600 40.800 0.011 0.000 1.205 3 D HN 0.629 nan 8.370 nan 0.000 0.453 4 K N 1.513 121.729 120.400 -0.307 0.000 2.113 4 K HA -0.167 4.153 4.320 0.000 0.000 0.208 4 K C 0.797 177.031 176.600 -0.611 0.000 1.047 4 K CA 1.377 57.288 56.287 -0.628 0.000 0.928 4 K CB -0.084 31.772 32.500 -1.073 0.000 0.716 4 K HN 0.628 nan 8.250 nan 0.000 0.446 5 W N 0.549 121.849 121.300 -0.000 0.000 3.223 5 W HA 0.365 5.025 4.660 -0.000 0.000 0.389 5 W C 0.148 176.667 176.519 -0.000 0.000 1.118 5 W CA -0.950 56.395 57.345 -0.000 0.000 1.902 5 W CB 0.251 29.711 29.460 -0.000 0.000 1.094 5 W HN -0.006 nan 8.180 nan 0.000 0.666 6 A N 1.376 124.280 122.820 0.140 0.000 2.286 6 A HA 0.812 5.132 4.320 0.000 0.000 0.286 6 A C 0.454 178.079 177.584 0.069 0.000 1.097 6 A CA 0.328 52.421 52.037 0.093 0.000 0.821 6 A CB 0.748 19.777 19.000 0.048 0.000 1.076 6 A HN 0.206 nan 8.150 nan 0.000 0.490 7 S N 0.000 115.734 115.700 0.056 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.225 58.200 0.041 0.000 1.107 7 S CB 0.000 63.228 63.200 0.047 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517