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 1jp5_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.271 177.300 -0.048 0.000 1.155 1 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 1 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 2 Q N 1.710 121.483 119.800 -0.045 0.000 2.274 2 Q HA 0.149 4.487 4.340 -0.003 0.000 0.280 2 Q C 0.453 176.401 176.000 -0.087 0.000 1.047 2 Q CA -0.267 55.505 55.803 -0.050 0.000 0.907 2 Q CB 0.955 29.672 28.738 -0.035 0.000 1.171 2 Q HN 0.552 nan 8.270 nan 0.000 0.381 3 I N 2.861 123.363 120.570 -0.114 0.000 2.906 3 I HA -0.218 3.950 4.170 -0.003 0.000 0.302 3 I C 0.551 176.533 176.117 -0.226 0.000 1.220 3 I CA 1.395 62.562 61.300 -0.221 0.000 1.441 3 I CB 0.334 38.161 38.000 -0.289 0.000 1.336 3 I HN 0.609 nan 8.210 nan 0.000 0.565 4 T N 6.024 120.406 114.554 -0.286 0.000 3.166 4 T HA 0.303 4.651 4.350 -0.003 0.000 0.182 4 T C 1.496 175.988 174.700 -0.348 0.000 0.810 4 T CA 0.498 62.463 62.100 -0.224 0.000 1.441 4 T CB -0.494 68.280 68.868 -0.156 0.000 2.201 4 T HN 0.596 nan 8.240 nan 0.000 0.414 5 L N -0.475 120.538 121.223 -0.349 0.000 3.477 5 L HA -0.288 4.050 4.340 -0.003 0.000 0.061 5 L C 1.068 177.810 176.870 -0.213 0.000 4.313 5 L CA 1.909 56.513 54.840 -0.393 0.000 0.732 5 L CB -1.361 40.237 42.059 -0.768 0.000 3.467 5 L HN 0.442 nan 8.230 nan 0.000 0.654 6 W N 0.000 121.300 121.300 -0.000 0.000 2.388 6 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 6 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 6 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 6 W HN 0.000 nan 8.180 nan 0.000 0.535