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_D 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 0.000 177.275 177.300 -0.042 0.000 1.155 1 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 1 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 2 Q N 1.026 120.803 119.800 -0.040 0.000 2.364 2 Q HA 0.186 4.526 4.340 0.001 0.000 0.267 2 Q C 0.314 176.266 176.000 -0.081 0.000 0.999 2 Q CA -0.296 55.482 55.803 -0.041 0.000 0.886 2 Q CB 0.963 29.684 28.738 -0.028 0.000 1.243 2 Q HN 0.577 nan 8.270 nan 0.000 0.415 3 I N 2.153 122.663 120.570 -0.100 0.000 2.845 3 I HA -0.140 4.030 4.170 0.001 0.000 0.290 3 I C 0.024 175.988 176.117 -0.256 0.000 1.202 3 I CA 0.970 62.138 61.300 -0.221 0.000 1.406 3 I CB 0.148 37.991 38.000 -0.261 0.000 1.383 3 I HN 0.502 nan 8.210 nan 0.000 0.549 4 T N 6.914 121.291 114.554 -0.296 0.000 2.865 4 T HA 0.680 5.030 4.350 0.001 0.000 0.302 4 T C 0.007 174.452 174.700 -0.425 0.000 1.078 4 T CA 0.026 61.976 62.100 -0.250 0.000 0.942 4 T CB 0.221 68.980 68.868 -0.183 0.000 1.387 4 T HN 0.714 nan 8.240 nan 0.000 0.557 5 L N -2.415 118.621 121.223 -0.313 0.000 0.598 5 L HA -0.213 4.128 4.340 0.001 0.000 0.356 5 L C -0.430 176.313 176.870 -0.212 0.000 1.008 5 L CA -0.588 54.038 54.840 -0.357 0.000 1.223 5 L CB -1.371 40.273 42.059 -0.692 0.000 0.045 5 L HN 0.911 nan 8.230 nan 0.000 0.093 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