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 1rsu_1_P DATA FIRST_RESID 2 DATA SEQUENCE WSHPQFEK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.558 176.519 0.065 0.000 1.175 2 W CA 0.000 57.372 57.345 0.044 0.000 1.226 2 W CB 0.000 29.489 29.460 0.049 0.000 1.126 3 S N 2.173 117.874 115.700 0.001 0.000 2.798 3 S HA 0.322 nan 4.470 nan 0.000 0.312 3 S C -2.016 172.629 174.600 0.076 0.000 1.122 3 S CA -0.515 57.591 58.200 -0.157 0.000 0.949 3 S CB 2.429 65.604 63.200 -0.040 0.000 1.235 3 S HN 0.062 8.492 8.310 0.199 0.000 0.552 4 H N 0.346 119.417 119.070 0.002 0.000 2.954 4 H HA 0.274 nan 4.556 nan 0.000 0.361 4 H C -1.484 173.892 175.328 0.080 0.000 1.122 4 H CA -1.517 54.614 56.048 0.138 0.000 1.217 4 H CB 2.716 32.618 29.762 0.234 0.000 1.776 4 H HN 0.157 8.515 8.280 0.130 0.000 0.533 5 P HA -0.287 nan 4.420 nan 0.000 0.218 5 P C 1.091 178.323 177.300 -0.113 0.000 1.146 5 P CA 2.197 65.190 63.100 -0.179 0.000 0.813 5 P CB 0.255 31.803 31.700 -0.253 0.000 0.778 6 Q N -0.862 118.924 119.800 -0.024 0.000 2.226 6 Q HA -0.225 nan 4.340 nan 0.000 0.204 6 Q C 1.105 176.680 176.000 -0.707 0.000 0.975 6 Q CA 2.481 58.037 55.803 -0.412 0.000 0.866 6 Q CB 0.188 28.484 28.738 -0.737 0.000 0.915 6 Q HN -0.259 8.147 8.270 0.285 0.035 0.440 7 F N -4.863 115.143 119.950 0.093 0.000 2.688 7 F HA 0.305 nan 4.527 nan 0.000 0.310 7 F C 0.155 175.953 175.800 -0.005 0.000 1.098 7 F CA -0.303 57.708 58.000 0.018 0.000 1.228 7 F CB 1.002 39.989 39.000 -0.022 0.000 1.042 7 F HN -0.184 7.993 8.300 0.033 0.142 0.557 8 E N -0.304 119.949 120.200 0.089 0.000 2.479 8 E HA -0.100 nan 4.350 nan 0.000 0.193 8 E C -0.264 176.348 176.600 0.019 0.000 1.049 8 E CA 0.241 56.669 56.400 0.048 0.000 0.870 8 E CB 0.071 29.783 29.700 0.021 0.000 0.944 8 E HN -0.412 7.863 8.360 0.040 0.109 0.492 9 K N 0.000 120.403 120.400 0.005 0.000 2.780 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 9 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 9 K HN 0.000 8.159 8.250 0.001 0.092 0.543