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 1vzq_1_I DATA FIRST_RESID 1 DATA SEQUENCE DFEEIPE 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 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.184 176.300 -0.193 0.000 2.045 1 D CA 0.000 53.938 54.000 -0.104 0.000 0.868 1 D CB 0.000 40.701 40.800 -0.164 0.000 0.688 2 F N 2.016 121.966 119.950 -0.000 0.000 2.410 2 F HA 0.307 4.834 4.527 -0.000 0.000 0.348 2 F C 1.345 177.145 175.800 -0.000 0.000 1.106 2 F CA -0.502 57.498 58.000 -0.000 0.000 1.163 2 F CB 1.064 40.064 39.000 -0.000 0.000 1.129 2 F HN -0.129 nan 8.300 nan 0.000 0.516 3 E N 3.114 123.401 120.200 0.146 0.000 2.392 3 E HA -0.004 4.350 4.350 0.006 0.000 0.264 3 E C -0.213 176.452 176.600 0.109 0.000 1.024 3 E CA -0.705 55.750 56.400 0.092 0.000 0.903 3 E CB 0.603 30.338 29.700 0.058 0.000 0.963 3 E HN 0.427 nan 8.360 nan 0.000 0.432 4 E N 2.916 123.158 120.200 0.070 0.000 2.415 4 E HA 0.062 4.416 4.350 0.006 0.000 0.262 4 E C 0.250 176.877 176.600 0.044 0.000 1.038 4 E CA 0.182 56.614 56.400 0.054 0.000 0.921 4 E CB 0.490 30.211 29.700 0.035 0.000 0.950 4 E HN 0.428 nan 8.360 nan 0.000 0.438 5 I N -1.085 119.504 120.570 0.032 0.000 2.607 5 I HA 0.339 4.512 4.170 0.006 0.000 0.305 5 I C -1.390 174.735 176.117 0.014 0.000 0.995 5 I CA -2.083 59.231 61.300 0.023 0.000 1.148 5 I CB 0.810 38.818 38.000 0.014 0.000 1.323 5 I HN 0.156 nan 8.210 nan 0.000 0.461 6 P HA -0.098 nan 4.420 nan 0.000 0.219 6 P C 0.283 177.586 177.300 0.004 0.000 1.153 6 P CA 2.226 65.331 63.100 0.008 0.000 0.865 6 P CB 0.009 31.714 31.700 0.007 0.000 0.788 7 E N 0.000 120.201 120.200 0.002 0.000 2.725 7 E HA 0.000 4.354 4.350 0.006 0.000 0.291 7 E CA 0.000 nan 56.400 nan 0.000 0.976 7 E CB 0.000 nan 29.700 nan 0.000 0.812 7 E HN 0.000 nan 8.360 nan 0.000 0.440