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 1t29_1_B DATA FIRST_RESID 1 DATA SEQUENCE ISRSTXPTFN KQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.003 38.000 0.006 0.000 1.214 2 S N 3.347 119.048 115.700 0.002 0.000 2.515 2 S HA 0.186 4.656 4.470 0.000 0.000 0.285 2 S C 0.700 175.298 174.600 -0.003 0.000 1.265 2 S CA 0.202 58.403 58.200 0.002 0.000 1.079 2 S CB 0.141 63.343 63.200 0.004 0.000 0.877 2 S HN 0.193 nan 8.310 nan 0.000 0.493 3 R N 2.728 123.227 120.500 -0.001 0.000 2.652 3 R HA 0.164 4.504 4.340 0.000 0.000 0.372 3 R C 0.273 176.571 176.300 -0.003 0.000 1.104 3 R CA -0.200 55.898 56.100 -0.004 0.000 1.072 3 R CB 0.302 30.601 30.300 -0.002 0.000 1.367 3 R HN 0.675 nan 8.270 nan 0.000 0.577 4 S N -0.850 114.849 115.700 -0.002 0.000 2.786 4 S HA 0.465 4.935 4.470 0.000 0.000 0.307 4 S C 0.497 175.093 174.600 -0.006 0.000 1.121 4 S CA -0.563 57.636 58.200 -0.001 0.000 0.975 4 S CB 1.678 64.881 63.200 0.005 0.000 1.220 4 S HN -0.108 nan 8.310 nan 0.000 0.550 8 T N -1.782 112.505 114.554 -0.445 0.000 2.912 8 T HA 0.822 5.173 4.350 0.000 0.000 0.288 8 T C -0.814 173.505 174.700 -0.636 0.000 1.030 8 T CA -0.669 61.246 62.100 -0.307 0.000 1.020 8 T CB 1.092 69.894 68.868 -0.111 0.000 1.056 8 T HN 0.130 nan 8.240 nan 0.000 0.480 9 F N 2.279 122.229 119.950 -0.000 0.000 2.434 9 F HA 0.421 4.948 4.527 -0.000 0.000 0.367 9 F C 1.122 176.922 175.800 -0.000 0.000 1.093 9 F CA -1.259 56.741 58.000 -0.000 0.000 1.085 9 F CB 0.719 39.719 39.000 -0.000 0.000 1.322 9 F HN 0.818 nan 8.300 nan 0.000 0.452 10 N N 0.580 119.323 118.700 0.072 0.000 2.170 10 N HA 0.203 4.943 4.740 0.000 0.000 0.222 10 N C -0.207 175.329 175.510 0.044 0.000 1.218 10 N CA -0.332 52.750 53.050 0.055 0.000 0.889 10 N CB 1.088 39.586 38.487 0.018 0.000 1.083 10 N HN 0.185 nan 8.380 nan 0.000 0.520 11 K N 0.416 120.848 120.400 0.054 0.000 2.703 11 K HA 0.264 4.585 4.320 0.000 0.000 0.285 11 K C -1.611 175.019 176.600 0.049 0.000 1.014 11 K CA -0.159 56.152 56.287 0.040 0.000 0.858 11 K CB 1.975 34.485 32.500 0.016 0.000 1.467 11 K HN 0.212 nan 8.250 nan 0.000 0.383 12 Q N 0.000 119.825 119.800 0.042 0.000 2.315 12 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 12 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 12 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 12 Q HN 0.000 nan 8.270 nan 0.000 0.481