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 3cbl_1_B DATA FIRST_RESID 1 DATA SEQUENCE IYESL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.977 176.117 -0.233 0.000 1.063 1 I CA 0.000 61.210 61.300 -0.151 0.000 1.566 1 I CB 0.000 37.856 38.000 -0.240 0.000 1.214 2 Y N 2.368 122.668 120.300 -0.000 0.000 2.342 2 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 2 Y C 0.024 175.924 175.900 -0.000 0.000 1.067 2 Y CA -0.361 57.739 58.100 -0.000 0.000 1.128 2 Y CB 1.307 39.767 38.460 -0.000 0.000 1.200 2 Y HN -0.044 nan 8.280 nan 0.000 0.464 3 E N 0.903 121.188 120.200 0.141 0.000 2.210 3 E HA 0.442 4.791 4.350 -0.000 0.000 0.266 3 E C -1.235 175.413 176.600 0.079 0.000 0.883 3 E CA -0.596 55.853 56.400 0.082 0.000 0.761 3 E CB 1.084 30.809 29.700 0.042 0.000 1.156 3 E HN 0.558 nan 8.360 nan 0.000 0.412 4 S N 4.107 119.840 115.700 0.056 0.000 2.474 4 S HA 0.371 4.840 4.470 -0.000 0.000 0.276 4 S C -0.282 174.336 174.600 0.030 0.000 1.227 4 S CA -0.343 57.881 58.200 0.040 0.000 1.050 4 S CB 0.103 63.319 63.200 0.026 0.000 0.939 4 S HN 0.381 nan 8.310 nan 0.000 0.490 5 L N 0.000 121.240 121.223 0.028 0.000 0.000 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 5 L CA 0.000 54.853 54.840 0.021 0.000 0.000 5 L CB 0.000 42.072 42.059 0.022 0.000 0.000 5 L HN 0.000 nan 8.230 nan 0.000 0.000