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_G 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 0.000 176.865 176.870 -0.008 0.000 1.165 547 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 547 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 548 H N 2.147 121.217 119.070 -0.000 0.000 2.620 548 H HA 0.338 4.894 4.556 -0.000 0.000 0.313 548 H C -1.934 173.394 175.328 -0.000 0.000 1.075 548 H CA -1.687 54.361 56.048 -0.000 0.000 1.397 548 H CB 0.537 30.299 29.762 -0.000 0.000 1.446 548 H HN 0.334 nan 8.280 nan 0.000 0.493 549 P HA -0.041 nan 4.420 nan 0.000 0.271 549 P C -0.346 176.989 177.300 0.059 0.000 1.218 549 P CA -0.370 62.770 63.100 0.066 0.000 0.780 549 P CB 0.782 32.508 31.700 0.043 0.000 0.901 550 N N 2.627 121.351 118.700 0.040 0.000 2.430 550 N HA 0.138 4.878 4.740 -0.000 0.000 0.265 550 N C -1.431 174.090 175.510 0.018 0.000 1.100 550 N CA -1.742 51.326 53.050 0.030 0.000 0.961 550 N CB 0.221 38.723 38.487 0.024 0.000 1.075 550 N HN 0.169 nan 8.380 nan 0.000 0.478 551 P HA -0.058 nan 4.420 nan 0.000 0.219 551 P C 0.486 177.790 177.300 0.006 0.000 1.146 551 P CA 1.119 64.222 63.100 0.006 0.000 0.808 551 P CB 0.266 31.966 31.700 0.000 0.000 0.779 555 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