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 1t4v_1_I DATA FIRST_RESID 290 DATA SEQUENCE DFEEIPEEXL Q 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 290 D HA 0.000 nan 4.640 nan 0.000 0.175 290 D C 0.000 176.195 176.300 -0.174 0.000 2.045 290 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 290 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 291 F N 2.472 122.422 119.950 -0.000 0.000 2.467 291 F HA 0.036 4.563 4.527 -0.000 0.000 0.362 291 F C -0.114 175.686 175.800 -0.000 0.000 1.090 291 F CA -0.246 57.754 58.000 -0.000 0.000 1.202 291 F CB 0.925 39.925 39.000 -0.000 0.000 1.113 291 F HN -0.326 8.185 8.300 0.352 0.000 0.541 292 E N 4.445 124.668 120.200 0.039 0.000 2.376 292 E HA -0.077 nan 4.350 nan 0.000 0.266 292 E C -0.331 176.324 176.600 0.091 0.000 1.009 292 E CA -0.217 56.211 56.400 0.046 0.000 0.902 292 E CB 0.829 30.535 29.700 0.009 0.000 0.972 292 E HN 0.166 8.498 8.360 -0.048 0.000 0.439 293 E N 4.487 124.727 120.200 0.066 0.000 2.413 293 E HA -0.089 nan 4.350 nan 0.000 0.263 293 E C -0.542 176.089 176.600 0.051 0.000 1.015 293 E CA -0.007 56.429 56.400 0.060 0.000 0.916 293 E CB 0.506 30.230 29.700 0.040 0.000 0.947 293 E HN 0.429 8.818 8.360 0.049 0.000 0.440 294 I N -3.274 117.325 120.570 0.047 0.000 2.822 294 I HA 0.465 nan 4.170 nan 0.000 0.312 294 I C -2.063 174.069 176.117 0.024 0.000 1.011 294 I CA -3.456 57.867 61.300 0.038 0.000 1.105 294 I CB 0.798 38.821 38.000 0.039 0.000 1.291 294 I HN 0.016 8.253 8.210 0.045 0.000 0.474 295 P HA 0.005 nan 4.420 nan 0.000 0.260 295 P C -0.028 177.278 177.300 0.011 0.000 1.172 295 P CA -0.301 62.807 63.100 0.013 0.000 0.760 295 P CB 0.535 32.242 31.700 0.012 0.000 0.773 296 E N 2.944 123.149 120.200 0.009 0.000 2.333 296 E HA -0.233 nan 4.350 nan 0.000 0.198 296 E C 0.539 177.142 176.600 0.004 0.000 1.007 296 E CA 1.354 57.758 56.400 0.006 0.000 0.845 296 E CB 0.068 29.772 29.700 0.006 0.000 0.766 296 E HN 0.481 8.847 8.360 0.009 0.000 0.507 300 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 300 Q HA 0.000 nan 4.340 nan 0.000 0.000 300 Q CA 0.000 55.801 55.803 -0.002 0.000 0.000 300 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 300 Q HN 0.000 8.269 8.270 -0.002 0.000 0.000