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 3ml4_1_H DATA FIRST_RESID 547 DATA SEQUENCE LHPNPMXQR 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 547 L HA 0.000 nan 4.340 nan 0.000 0.249 547 L C 0.000 176.784 176.870 -0.143 0.000 1.165 547 L CA 0.000 54.715 54.840 -0.208 0.000 0.813 547 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 548 H N 1.501 120.571 119.070 -0.000 0.000 2.552 548 H HA 0.384 4.940 4.556 -0.000 0.000 0.311 548 H C -2.014 173.314 175.328 -0.000 0.000 1.071 548 H CA -1.673 54.375 56.048 -0.000 0.000 1.307 548 H CB 0.770 30.532 29.762 -0.000 0.000 1.416 548 H HN 0.314 nan 8.280 nan 0.000 0.464 549 P HA -0.047 nan 4.420 nan 0.000 0.268 549 P C -0.402 176.933 177.300 0.058 0.000 1.204 549 P CA -0.234 62.906 63.100 0.067 0.000 0.768 549 P CB 0.725 32.453 31.700 0.046 0.000 0.842 550 N N 3.432 122.156 118.700 0.041 0.000 2.414 550 N HA 0.164 4.904 4.740 0.000 0.000 0.256 550 N C -1.464 174.056 175.510 0.016 0.000 1.029 550 N CA -1.861 51.206 53.050 0.029 0.000 0.948 550 N CB 0.409 38.911 38.487 0.026 0.000 1.102 550 N HN 0.159 nan 8.380 nan 0.000 0.496 551 P HA -0.042 nan 4.420 nan 0.000 0.220 551 P C 0.561 177.864 177.300 0.004 0.000 1.148 551 P CA 1.040 64.142 63.100 0.004 0.000 0.803 551 P CB 0.254 31.953 31.700 -0.002 0.000 0.782 555 R N 0.000 120.502 120.500 0.003 0.000 2.786 555 R HA 0.000 4.340 4.340 0.000 0.000 0.208 555 R CA 0.000 56.101 56.100 0.002 0.000 0.921 555 R CB 0.000 30.301 30.300 0.002 0.000 0.687 555 R HN 0.000 nan 8.270 nan 0.000 0.535