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 1w9o_1_S DATA FIRST_RESID 2 DATA SEQUENCE NEYYV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.581 175.510 0.118 0.000 1.280 2 N CA 0.000 53.074 53.050 0.039 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 3 E N 1.055 121.290 120.200 0.059 0.000 2.212 3 E HA 0.425 4.775 4.350 0.000 0.000 0.268 3 E C -1.385 175.276 176.600 0.102 0.000 0.902 3 E CA -0.633 55.864 56.400 0.163 0.000 0.779 3 E CB 1.905 31.664 29.700 0.098 0.000 1.172 3 E HN 0.448 nan 8.360 nan 0.000 0.409 4 Y N 1.466 121.800 120.300 0.057 0.000 2.360 4 Y HA 0.253 4.803 4.550 0.000 0.000 0.337 4 Y C -0.721 175.259 175.900 0.135 0.000 1.039 4 Y CA -1.275 56.870 58.100 0.074 0.000 1.109 4 Y CB 1.389 39.873 38.460 0.040 0.000 1.201 4 Y HN 0.577 nan 8.280 nan 0.000 0.458 5 Y N 3.824 124.184 120.300 0.100 0.000 2.326 5 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 5 Y C -1.169 174.777 175.900 0.076 0.000 1.023 5 Y CA -1.285 56.854 58.100 0.065 0.000 1.143 5 Y CB 0.747 39.220 38.460 0.022 0.000 1.183 5 Y HN 0.499 nan 8.280 nan 0.000 0.485 6 V N 0.000 119.855 119.914 -0.099 0.000 0.000 6 V HA 0.000 4.120 4.120 0.000 0.000 0.000 6 V CA 0.000 62.189 62.300 -0.185 0.000 0.000 6 V CB 0.000 31.817 31.823 -0.009 0.000 0.000 6 V HN 0.000 nan 8.190 nan 0.000 0.000