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 3e50_1_C DATA FIRST_RESID 1 DATA SEQUENCE VVSHF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.039 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.830 31.823 0.011 0.000 1.184 2 V N 3.802 123.673 119.914 -0.071 0.000 2.572 2 V HA 0.303 4.423 4.120 0.000 0.000 0.291 2 V C 0.992 176.937 176.094 -0.248 0.000 1.039 2 V CA 0.621 62.812 62.300 -0.181 0.000 1.055 2 V CB 1.386 33.046 31.823 -0.272 0.000 0.969 2 V HN 1.015 nan 8.190 nan 0.000 0.482 3 S N 3.827 119.400 115.700 -0.212 0.000 2.544 3 S HA 0.173 4.643 4.470 0.000 0.000 0.290 3 S C -0.093 174.370 174.600 -0.228 0.000 1.276 3 S CA 0.454 58.566 58.200 -0.148 0.000 1.075 3 S CB -0.258 62.887 63.200 -0.092 0.000 0.849 3 S HN 0.898 nan 8.310 nan 0.000 0.494 4 H N 1.209 120.279 119.070 -0.000 0.000 4.318 4 H HA 0.598 5.154 4.556 -0.000 0.000 0.435 4 H C -0.095 175.233 175.328 -0.000 0.000 1.259 4 H CA -0.244 55.803 56.048 -0.000 0.000 0.820 4 H CB 0.319 30.081 29.762 -0.000 0.000 1.067 4 H HN 0.552 nan 8.280 nan 0.000 0.805 5 F N 0.000 120.038 119.950 0.147 0.000 0.000 5 F HA 0.000 4.527 4.527 0.000 0.000 0.000 5 F CA 0.000 58.055 58.000 0.092 0.000 0.000 5 F CB 0.000 39.022 39.000 0.037 0.000 0.000 5 F HN 0.000 nan 8.300 nan 0.000 0.000