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 1p4u_1_B DATA FIRST_RESID -1 DATA SEQUENCE DFGPLVGA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.305 176.300 0.008 0.000 2.045 -1 D CA 0.000 54.049 54.000 0.082 0.000 0.868 -1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 0 F N 1.105 121.055 119.950 -0.000 0.000 2.497 0 F HA 0.775 5.302 4.527 -0.000 0.000 0.331 0 F C 1.637 177.437 175.800 -0.000 0.000 1.060 0 F CA -0.002 57.998 58.000 -0.000 0.000 0.989 0 F CB 1.656 40.656 39.000 -0.000 0.000 1.245 0 F HN 0.261 nan 8.300 nan 0.000 0.486 1 G N 0.326 109.236 108.800 0.184 0.000 2.525 1 G HA2 0.551 4.511 3.960 0.000 0.000 0.287 1 G HA3 0.551 4.511 3.960 0.000 0.000 0.287 1 G C -2.433 172.537 174.900 0.118 0.000 1.350 1 G CA -0.992 44.171 45.100 0.106 0.000 1.039 1 G HN 0.447 nan 8.290 nan 0.000 0.513 2 P HA 0.280 nan 4.420 nan 0.000 0.276 2 P C -0.244 177.087 177.300 0.052 0.000 1.261 2 P CA -0.595 62.537 63.100 0.054 0.000 0.800 2 P CB 1.123 32.844 31.700 0.035 0.000 1.066 3 L N 0.373 121.615 121.223 0.032 0.000 2.456 3 L HA 0.176 4.516 4.340 0.000 0.000 0.272 3 L C 0.131 177.016 176.870 0.025 0.000 1.189 3 L CA -0.150 54.705 54.840 0.025 0.000 0.846 3 L CB 0.683 42.747 42.059 0.008 0.000 1.111 3 L HN 0.111 nan 8.230 nan 0.000 0.475 4 V N 2.488 122.418 119.914 0.025 0.000 2.656 4 V HA 0.740 4.860 4.120 0.000 0.000 0.307 4 V C 0.329 176.433 176.094 0.016 0.000 1.051 4 V CA -0.399 61.913 62.300 0.021 0.000 0.893 4 V CB 1.863 33.702 31.823 0.025 0.000 0.999 4 V HN 0.902 nan 8.190 nan 0.000 0.426 5 G N 1.864 110.671 108.800 0.012 0.000 2.714 5 G HA2 0.791 4.751 3.960 0.000 0.000 0.292 5 G HA3 0.791 4.751 3.960 0.000 0.000 0.292 5 G C -0.305 174.600 174.900 0.008 0.000 1.308 5 G CA -0.147 44.958 45.100 0.009 0.000 0.964 5 G HN 1.033 nan 8.290 nan 0.000 0.484 6 A N 0.000 122.824 122.820 0.007 0.000 2.254 6 A HA 0.000 4.320 4.320 0.000 0.000 0.244 6 A CA 0.000 52.041 52.037 0.006 0.000 0.836 6 A CB 0.000 19.003 19.000 0.005 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486