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_E 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 0.000 177.025 176.870 0.258 0.000 1.165 547 L CA 0.000 54.914 54.840 0.123 0.000 0.813 547 L CB 0.000 42.093 42.059 0.056 0.000 0.961 548 H N 2.289 121.359 119.070 -0.000 0.000 2.556 548 H HA 0.373 4.929 4.556 -0.000 0.000 0.310 548 H C -1.950 173.378 175.328 -0.000 0.000 1.057 548 H CA -1.745 54.303 56.048 -0.000 0.000 1.264 548 H CB 1.338 31.100 29.762 -0.000 0.000 1.404 548 H HN 0.352 nan 8.280 nan 0.000 0.462 549 P HA -0.011 nan 4.420 nan 0.000 0.272 549 P C -0.355 176.970 177.300 0.043 0.000 1.230 549 P CA -0.414 62.714 63.100 0.046 0.000 0.788 549 P CB 0.904 32.615 31.700 0.018 0.000 0.949 550 N N 1.456 120.175 118.700 0.032 0.000 2.437 550 N HA 0.237 4.977 4.740 -0.000 0.000 0.259 550 N C -1.626 173.893 175.510 0.015 0.000 0.983 550 N CA -1.895 51.171 53.050 0.027 0.000 0.937 550 N CB 0.480 38.982 38.487 0.024 0.000 1.122 550 N HN 0.127 nan 8.380 nan 0.000 0.499 551 P HA -0.006 nan 4.420 nan 0.000 0.220 551 P C 0.490 177.794 177.300 0.006 0.000 1.148 551 P CA 0.863 63.966 63.100 0.005 0.000 0.803 551 P CB 0.239 31.940 31.700 0.003 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 30.302 30.300 0.002 0.000 0.687 555 R HN 0.000 nan 8.270 nan 0.000 0.535