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 2omp_1_B DATA FIRST_RESID 1 DATA SEQUENCE LYQLEN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.960 176.870 0.150 0.000 1.165 1 L CA 0.000 54.888 54.840 0.079 0.000 0.813 1 L CB 0.000 42.085 42.059 0.043 0.000 0.961 2 Y N 3.810 124.110 120.300 -0.000 0.000 2.421 2 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 2 Y C -1.149 174.751 175.900 -0.000 0.000 0.996 2 Y CA -0.194 57.906 58.100 -0.000 0.000 1.046 2 Y CB 1.791 40.251 38.460 -0.000 0.000 1.226 2 Y HN 0.795 nan 8.280 nan 0.000 0.445 3 Q N 6.046 125.549 119.800 -0.495 0.000 2.289 3 Q HA 0.604 4.945 4.340 0.002 0.000 0.270 3 Q C -2.555 173.196 176.000 -0.416 0.000 1.038 3 Q CA -0.983 54.633 55.803 -0.312 0.000 0.812 3 Q CB 2.065 30.704 28.738 -0.165 0.000 1.300 3 Q HN 0.746 nan 8.270 nan 0.000 0.427 4 L N 3.182 124.259 121.223 -0.244 0.000 2.406 4 L HA 0.513 4.854 4.340 0.002 0.000 0.272 4 L C -1.509 175.313 176.870 -0.080 0.000 0.980 4 L CA 0.050 54.788 54.840 -0.169 0.000 0.831 4 L CB 2.135 44.136 42.059 -0.098 0.000 1.253 4 L HN 0.712 nan 8.230 nan 0.000 0.406 5 E N 3.381 123.540 120.200 -0.068 0.000 2.155 5 E HA 0.426 4.777 4.350 0.002 0.000 0.264 5 E C -1.172 175.411 176.600 -0.028 0.000 0.886 5 E CA -0.505 55.870 56.400 -0.041 0.000 0.752 5 E CB 1.688 31.363 29.700 -0.042 0.000 1.133 5 E HN 0.558 nan 8.360 nan 0.000 0.414 6 N N 0.000 118.690 118.700 -0.017 0.000 1.763 6 N HA 0.000 4.741 4.740 0.002 0.000 0.220 6 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 6 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 6 N HN 0.000 nan 8.380 nan 0.000 0.667