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 1gy3_1_F DATA FIRST_RESID 2 DATA SEQUENCE HHASPRK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 174.999 175.328 -0.548 0.000 0.993 2 H CA 0.000 55.864 56.048 -0.307 0.000 1.023 2 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 3 H N -0.587 118.558 119.070 0.125 0.000 2.949 3 H HA 0.669 5.225 4.556 -0.000 0.000 0.356 3 H C -0.139 175.221 175.328 0.053 0.000 1.212 3 H CA -0.377 55.711 56.048 0.066 0.000 1.136 3 H CB 2.211 31.996 29.762 0.038 0.000 1.869 3 H HN 0.736 nan 8.280 nan 0.000 0.556 4 A N 0.724 123.656 122.820 0.187 0.000 2.246 4 A HA 0.500 4.820 4.320 -0.000 0.000 0.291 4 A C -0.214 177.421 177.584 0.084 0.000 1.103 4 A CA -0.495 51.602 52.037 0.100 0.000 0.844 4 A CB 0.266 19.308 19.000 0.071 0.000 1.136 4 A HN 0.579 nan 8.150 nan 0.000 0.500 5 S N 1.536 117.266 115.700 0.051 0.000 2.442 5 S HA 0.520 4.990 4.470 -0.000 0.000 0.297 5 S C -2.513 172.100 174.600 0.023 0.000 1.131 5 S CA -0.977 57.246 58.200 0.038 0.000 1.092 5 S CB 0.752 63.969 63.200 0.029 0.000 0.998 5 S HN 0.547 nan 8.310 nan 0.000 0.478 6 P HA -0.041 nan 4.420 nan 0.000 0.272 6 P C 0.194 177.499 177.300 0.008 0.000 1.194 6 P CA 0.284 63.388 63.100 0.006 0.000 0.777 6 P CB 0.430 32.130 31.700 0.000 0.000 0.814 7 R N 0.328 120.831 120.500 0.005 0.000 3.278 7 R HA 0.810 5.150 4.340 -0.000 0.000 0.256 7 R C -0.802 175.499 176.300 0.003 0.000 1.230 7 R CA -0.767 55.336 56.100 0.005 0.000 1.006 7 R CB 1.188 31.492 30.300 0.007 0.000 1.440 7 R HN 0.401 nan 8.270 nan 0.000 0.449 8 K N 0.000 120.402 120.400 0.003 0.000 2.780 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K CA 0.000 56.288 56.287 0.002 0.000 0.838 8 K CB 0.000 32.501 32.500 0.002 0.000 1.064 8 K HN 0.000 nan 8.250 nan 0.000 0.543