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 2khh_1_B DATA FIRST_RESID 1 DATA SEQUENCE DSGFSFGSK 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 4.652 4.640 0.020 0.000 0.175 1 D C 0.000 176.320 176.300 0.034 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 S N -2.378 113.350 115.700 0.046 0.000 2.930 2 S HA 0.578 5.101 4.470 0.089 0.000 0.306 2 S C -0.559 174.088 174.600 0.078 0.000 1.238 2 S CA 1.206 59.448 58.200 0.070 0.000 1.000 2 S CB 1.577 64.812 63.200 0.058 0.000 1.342 2 S HN 1.197 9.531 8.310 0.040 0.000 0.575 3 G N 0.801 109.644 108.800 0.072 0.000 2.199 3 G HA2 -0.305 3.666 3.960 0.017 0.000 0.254 3 G HA3 -0.305 3.671 3.960 0.025 0.000 0.254 3 G C -1.288 173.625 174.900 0.021 0.000 0.982 3 G CA 0.245 45.367 45.100 0.036 0.000 0.632 3 G HN 0.073 8.408 8.290 0.074 0.000 0.529 4 F N 0.223 120.128 119.950 -0.076 0.000 2.444 4 F HA 0.002 4.435 4.527 -0.157 0.000 0.331 4 F C -1.582 174.104 175.800 -0.189 0.000 1.167 4 F CA 0.034 57.939 58.000 -0.158 0.000 1.262 4 F CB 1.016 39.895 39.000 -0.201 0.000 1.196 4 F HN -0.287 8.047 8.300 0.216 0.096 0.583 5 S N 4.685 119.474 115.700 -1.517 0.000 2.564 5 S HA 0.268 4.550 4.470 -0.314 0.000 0.274 5 S C -1.768 172.150 174.600 -1.136 0.000 1.124 5 S CA -0.592 57.099 58.200 -0.849 0.000 0.869 5 S CB 2.282 65.191 63.200 -0.484 0.000 1.105 5 S HN -0.041 6.579 8.310 -2.817 0.000 0.472 6 F N 1.388 121.264 119.950 -0.124 0.000 2.283 6 F HA 0.187 4.765 4.527 0.084 0.000 0.190 6 F C 0.438 176.228 175.800 -0.015 0.000 1.255 6 F CA -0.210 57.815 58.000 0.042 0.000 1.215 6 F CB 0.241 39.340 39.000 0.166 0.000 1.703 6 F HN -0.083 8.271 8.300 0.090 0.000 0.386 7 G N 0.589 109.558 108.800 0.282 0.000 2.163 7 G HA2 -0.203 3.831 3.960 0.122 0.000 0.239 7 G HA3 -0.203 3.824 3.960 0.111 0.000 0.239 7 G C -0.634 174.301 174.900 0.058 0.000 1.148 7 G CA 0.141 45.320 45.100 0.131 0.000 0.880 7 G HN -0.144 8.382 8.290 0.393 0.000 0.466 8 S N 1.493 117.213 115.700 0.033 0.000 3.205 8 S HA -0.290 4.167 4.470 -0.021 0.000 0.381 8 S C 0.456 175.055 174.600 -0.003 0.000 1.122 8 S CA 0.777 58.978 58.200 0.001 0.000 1.485 8 S CB -0.128 63.074 63.200 0.003 0.000 1.058 8 S HN -0.029 8.307 8.310 0.044 0.000 0.570 9 K N 0.000 120.388 120.400 -0.019 0.000 2.780 9 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 9 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 9 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 9 K HN 0.000 8.226 8.250 -0.040 0.000 0.543