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 3jq5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDS 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 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 A N -0.234 122.611 122.820 0.041 0.000 2.557 2 A HA 0.721 5.044 4.320 0.005 0.000 0.292 2 A C -1.303 176.321 177.584 0.067 0.000 1.139 2 A CA -0.200 51.868 52.037 0.052 0.000 0.665 2 A CB 1.461 20.512 19.000 0.085 0.000 1.285 2 A HN 0.145 nan 8.150 nan 0.000 0.433 3 E N -0.023 120.227 120.200 0.083 0.000 3.191 3 E HA 0.222 4.575 4.350 0.005 0.000 0.192 3 E C -0.890 175.810 176.600 0.167 0.000 0.972 3 E CA -0.175 56.279 56.400 0.090 0.000 1.266 3 E CB 0.521 30.251 29.700 0.050 0.000 1.076 3 E HN 0.544 nan 8.360 nan 0.000 0.462 4 F N 1.152 121.108 119.950 0.011 0.000 2.553 4 F HA 0.141 4.669 4.527 0.002 0.000 0.356 4 F C 0.715 176.533 175.800 0.029 0.000 1.142 4 F CA -0.343 57.668 58.000 0.020 0.000 1.322 4 F CB 0.541 39.555 39.000 0.024 0.000 1.126 4 F HN -0.095 nan 8.300 nan 0.000 0.599 5 R N 4.521 125.147 120.500 0.211 0.000 2.235 5 R HA 0.305 4.648 4.340 0.005 0.000 0.338 5 R C -0.775 175.491 176.300 -0.057 0.000 1.087 5 R CA 0.264 56.381 56.100 0.029 0.000 0.948 5 R CB -0.462 29.877 30.300 0.064 0.000 1.099 5 R HN 0.892 nan 8.270 nan 0.000 0.483 6 H N 1.004 119.991 119.070 -0.138 0.000 3.229 6 H HA -0.200 4.358 4.556 0.003 0.000 0.149 6 H C -0.822 174.408 175.328 -0.164 0.000 1.030 6 H CA 0.748 56.716 56.048 -0.134 0.000 0.813 6 H CB -0.082 29.598 29.762 -0.138 0.000 1.910 6 H HN 0.757 nan 8.280 nan 0.000 0.270 7 D N -0.454 120.110 120.400 0.274 0.000 2.640 7 D HA 0.229 4.872 4.640 0.005 0.000 0.282 7 D C -0.234 175.908 176.300 -0.262 0.000 1.558 7 D CA 0.369 54.339 54.000 -0.050 0.000 0.820 7 D CB 0.772 41.585 40.800 0.020 0.000 1.243 7 D HN 0.524 nan 8.370 nan 0.000 0.456 8 S N 0.000 115.161 115.700 -0.899 0.000 2.498 8 S HA 0.000 4.473 4.470 0.005 0.000 0.327 8 S CA 0.000 57.566 58.200 -1.057 0.000 1.107 8 S CB 0.000 62.707 63.200 -0.822 0.000 0.593 8 S HN 0.000 nan 8.310 nan 0.000 0.517