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 3buw_1_A DATA FIRST_RESID 319 DATA SEQUENCE SFNPXEPEL 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 319 S HA 0.000 nan 4.470 nan 0.000 0.327 319 S C 0.000 174.697 174.600 0.162 0.000 1.055 319 S CA 0.000 58.245 58.200 0.075 0.000 1.107 319 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 320 F N 0.949 120.899 119.950 -0.000 0.000 2.686 320 F HA 0.746 5.273 4.527 -0.000 0.000 0.311 320 F C -1.214 174.586 175.800 -0.000 0.000 1.128 320 F CA -1.029 56.971 58.000 -0.000 0.000 0.946 320 F CB 0.704 39.704 39.000 -0.000 0.000 1.336 320 F HN 0.404 nan 8.300 nan 0.000 0.457 321 N N 2.894 121.649 118.700 0.092 0.000 2.456 321 N HA 0.472 5.212 4.740 0.001 0.000 0.288 321 N C -2.373 173.230 175.510 0.155 0.000 1.059 321 N CA -0.994 52.054 53.050 -0.004 0.000 0.946 321 N CB 1.181 39.691 38.487 0.038 0.000 1.150 321 N HN 0.600 nan 8.380 nan 0.000 0.479 325 P HA 0.279 nan 4.420 nan 0.000 0.312 325 P C 0.304 177.609 177.300 0.009 0.000 1.307 325 P CA -0.087 63.020 63.100 0.012 0.000 0.738 325 P CB 0.913 32.620 31.700 0.011 0.000 1.422 326 E N -0.625 119.578 120.200 0.006 0.000 2.007 326 E HA 0.036 4.387 4.350 0.001 0.000 0.194 326 E C 0.619 177.222 176.600 0.005 0.000 0.999 326 E CA 0.488 56.891 56.400 0.004 0.000 0.811 326 E CB -0.550 29.152 29.700 0.002 0.000 0.762 326 E HN 0.351 nan 8.360 nan 0.000 0.450 327 L N 0.000 121.226 121.223 0.005 0.000 2.949 327 L HA 0.000 4.340 4.340 0.001 0.000 0.249 327 L CA 0.000 54.843 54.840 0.005 0.000 0.813 327 L CB 0.000 42.063 42.059 0.006 0.000 0.961 327 L HN 0.000 nan 8.230 nan 0.000 0.502