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 1aqc_1_C DATA FIRST_RESID 3 DATA SEQUENCE GYENPTYKFF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.605 174.900 -0.491 0.000 0.946 3 G CA 0.000 44.874 45.100 -0.377 0.000 0.502 4 Y N -0.494 119.798 120.300 -0.013 0.000 2.524 4 Y HA 0.704 5.254 4.550 -0.000 0.000 0.344 4 Y C 0.120 176.010 175.900 -0.016 0.000 1.012 4 Y CA -0.937 57.158 58.100 -0.008 0.000 1.068 4 Y CB 2.441 40.900 38.460 -0.001 0.000 1.249 4 Y HN 0.622 nan 8.280 nan 0.000 0.468 5 E N 1.564 121.864 120.200 0.166 0.000 2.179 5 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 5 E C -0.992 175.668 176.600 0.101 0.000 0.945 5 E CA -0.703 55.746 56.400 0.082 0.000 0.792 5 E CB 0.774 30.511 29.700 0.060 0.000 1.125 5 E HN 0.490 nan 8.360 nan 0.000 0.397 6 N N 5.589 124.336 118.700 0.079 0.000 2.402 6 N HA 0.150 4.890 4.740 -0.000 0.000 0.252 6 N C -2.023 173.602 175.510 0.191 0.000 1.118 6 N CA -1.839 51.284 53.050 0.121 0.000 0.945 6 N CB 1.138 39.697 38.487 0.121 0.000 1.147 6 N HN 0.365 nan 8.380 nan 0.000 0.495 7 P HA -0.042 nan 4.420 nan 0.000 0.220 7 P C 0.823 178.326 177.300 0.339 0.000 1.148 7 P CA 1.183 64.413 63.100 0.217 0.000 0.803 7 P CB 0.293 32.100 31.700 0.180 0.000 0.782 8 T N -1.456 113.317 114.554 0.366 0.000 2.777 8 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 8 T C 1.591 176.697 174.700 0.678 0.000 1.040 8 T CA 1.032 63.452 62.100 0.534 0.000 1.141 8 T CB -1.309 67.784 68.868 0.375 0.000 0.868 8 T HN 0.121 nan 8.240 nan 0.000 0.444 9 Y N 3.958 124.465 120.300 0.344 0.000 2.172 9 Y HA -0.389 4.161 4.550 -0.000 0.000 0.280 9 Y C 2.165 178.265 175.900 0.335 0.000 1.209 9 Y CA 2.031 60.311 58.100 0.301 0.000 1.171 9 Y CB -0.512 38.027 38.460 0.132 0.000 0.965 9 Y HN 0.339 nan 8.280 nan 0.000 0.520 10 K N -0.492 119.879 120.400 -0.048 0.000 2.057 10 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 10 K C 1.072 177.443 176.600 -0.381 0.000 1.049 10 K CA 1.941 58.017 56.287 -0.351 0.000 0.931 10 K CB -1.100 31.165 32.500 -0.392 0.000 0.714 10 K HN 0.351 nan 8.250 nan 0.000 0.440 11 F N 0.916 120.714 119.950 -0.252 0.000 2.697 11 F HA 0.294 4.821 4.527 -0.000 0.000 0.297 11 F C -0.082 175.160 175.800 -0.930 0.000 1.203 11 F CA -0.415 57.263 58.000 -0.537 0.000 1.421 11 F CB -0.585 38.043 39.000 -0.620 0.000 1.033 11 F HN -0.137 nan 8.300 nan 0.000 0.512 12 F N 0.000 119.925 119.950 -0.041 0.000 2.286 12 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 12 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 12 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 12 F HN 0.000 nan 8.300 nan 0.000 0.574