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 2x4y_1_L DATA FIRST_RESID 29 DATA SEQUENCE APATGGVXKP H 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.584 177.584 -0.001 0.000 1.274 29 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 29 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 30 P HA 0.446 nan 4.420 nan 0.000 0.261 30 P C 0.517 177.817 177.300 -0.001 0.000 1.173 30 P CA 0.514 63.614 63.100 -0.001 0.000 0.760 30 P CB 0.623 32.323 31.700 -0.001 0.000 0.783 31 A N 2.651 125.470 122.820 -0.001 0.000 2.466 31 A HA 0.500 4.820 4.320 -0.000 0.000 0.238 31 A C 0.717 178.300 177.584 -0.001 0.000 1.074 31 A CA 0.309 52.346 52.037 -0.001 0.000 0.774 31 A CB -0.111 18.889 19.000 -0.001 0.000 1.015 31 A HN 0.715 nan 8.150 nan 0.000 0.498 32 T N -1.044 113.510 114.554 -0.001 0.000 2.907 32 T HA 0.742 5.092 4.350 -0.000 0.000 0.290 32 T C 0.456 175.156 174.700 -0.002 0.000 1.066 32 T CA -0.138 61.961 62.100 -0.002 0.000 1.012 32 T CB 1.508 70.375 68.868 -0.002 0.000 1.184 32 T HN 1.210 nan 8.240 nan 0.000 0.522 33 G N -0.571 108.228 108.800 -0.002 0.000 2.630 33 G HA2 0.658 4.618 3.960 -0.000 0.000 0.223 33 G HA3 0.658 4.618 3.960 -0.000 0.000 0.223 33 G C 0.338 175.237 174.900 -0.002 0.000 1.434 33 G CA -0.447 44.652 45.100 -0.002 0.000 1.057 33 G HN 1.022 nan 8.290 nan 0.000 0.570 34 G N -1.917 106.882 108.800 -0.002 0.000 2.702 34 G HA2 0.482 4.442 3.960 -0.000 0.000 0.254 34 G HA3 0.482 4.442 3.960 -0.000 0.000 0.254 34 G C -0.041 174.857 174.900 -0.002 0.000 1.380 34 G CA -0.244 44.855 45.100 -0.001 0.000 1.042 34 G HN 0.563 nan 8.290 nan 0.000 0.557 38 P HA 0.020 nan 4.420 nan 0.000 0.227 38 P C -0.352 176.695 177.300 -0.422 0.000 1.161 38 P CA 0.909 63.797 63.100 -0.353 0.000 0.788 38 P CB 0.256 31.645 31.700 -0.520 0.000 0.822 39 H N 0.000 119.070 119.070 -0.000 0.000 0.000 39 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 39 H CA 0.000 56.048 56.048 -0.000 0.000 0.000 39 H CB 0.000 29.762 29.762 -0.000 0.000 0.000 39 H HN 0.000 nan 8.280 nan 0.000 0.000