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 2clv_1_M DATA FIRST_RESID 1 DATA SEQUENCE SQYYYNSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.051 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 Q N 3.126 122.961 119.800 0.058 0.000 2.332 2 Q HA 0.216 4.556 4.340 -0.000 0.000 0.263 2 Q C -0.932 175.094 176.000 0.043 0.000 0.979 2 Q CA -0.178 55.665 55.803 0.066 0.000 0.885 2 Q CB 0.480 29.270 28.738 0.086 0.000 1.218 2 Q HN 0.772 nan 8.270 nan 0.000 0.405 3 Y N 3.447 123.627 120.300 -0.200 0.000 2.425 3 Y HA -0.036 4.515 4.550 0.001 0.000 0.331 3 Y C -0.978 174.663 175.900 -0.433 0.000 1.157 3 Y CA -0.433 57.464 58.100 -0.338 0.000 1.372 3 Y CB 0.491 38.634 38.460 -0.528 0.000 1.253 3 Y HN 0.623 nan 8.280 nan 0.000 0.536 4 Y N 7.092 126.907 120.300 -0.808 0.000 2.504 4 Y HA 0.206 4.756 4.550 -0.000 0.000 0.351 4 Y C -1.155 174.235 175.900 -0.850 0.000 0.988 4 Y CA -0.716 57.011 58.100 -0.621 0.000 1.239 4 Y CB -0.354 37.886 38.460 -0.367 0.000 1.128 4 Y HN 0.528 nan 8.280 nan 0.000 0.525 5 Y N 4.204 124.088 120.300 -0.693 0.000 2.411 5 Y HA 0.010 4.559 4.550 -0.001 0.000 0.333 5 Y C 0.959 176.672 175.900 -0.313 0.000 1.186 5 Y CA 0.225 58.102 58.100 -0.372 0.000 1.381 5 Y CB 0.346 38.689 38.460 -0.195 0.000 1.273 5 Y HN 0.653 nan 8.280 nan 0.000 0.546 6 N N -0.161 118.574 118.700 0.058 0.000 2.379 6 N HA 0.258 4.998 4.740 -0.000 0.000 0.260 6 N C -0.886 174.658 175.510 0.056 0.000 1.254 6 N CA -0.405 52.683 53.050 0.063 0.000 0.958 6 N CB 0.517 39.065 38.487 0.101 0.000 1.208 6 N HN 0.546 nan 8.380 nan 0.000 0.532 7 S N 0.474 116.201 115.700 0.045 0.000 2.585 7 S HA 0.344 4.814 4.470 -0.000 0.000 0.277 7 S C 0.072 174.689 174.600 0.029 0.000 1.241 7 S CA -0.722 57.495 58.200 0.027 0.000 1.041 7 S CB 0.677 63.892 63.200 0.026 0.000 0.987 7 S HN 0.291 nan 8.310 nan 0.000 0.512 8 L N 0.000 121.232 121.223 0.015 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.848 54.840 0.014 0.000 0.813 8 L CB 0.000 42.059 42.059 0.001 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502