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 1qsc_1_F DATA FIRST_RESID 249 DATA SEQUENCE YPIQET 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 249 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 249 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 249 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 249 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 250 P HA 0.556 nan 4.420 nan 0.000 0.279 250 P C -1.028 175.870 177.300 -0.671 0.000 1.239 250 P CA -0.167 62.639 63.100 -0.491 0.000 0.789 250 P CB 1.088 32.584 31.700 -0.340 0.000 0.933 251 I N 1.786 122.176 120.570 -0.300 0.000 2.377 251 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 251 I C 0.563 176.610 176.117 -0.115 0.000 0.987 251 I CA -0.916 60.282 61.300 -0.170 0.000 1.185 251 I CB 1.412 39.388 38.000 -0.040 0.000 1.341 251 I HN 0.315 nan 8.210 nan 0.000 0.455 252 Q N 5.022 124.774 119.800 -0.080 0.000 2.394 252 Q HA 0.116 4.456 4.340 -0.000 0.000 0.248 252 Q C -0.074 175.909 176.000 -0.029 0.000 0.992 252 Q CA -0.339 55.433 55.803 -0.051 0.000 0.888 252 Q CB 0.835 29.556 28.738 -0.029 0.000 1.257 252 Q HN 0.583 nan 8.270 nan 0.000 0.462 253 E N 0.386 120.571 120.200 -0.026 0.000 2.409 253 E HA 0.167 4.517 4.350 -0.000 0.000 0.257 253 E C -0.229 176.365 176.600 -0.009 0.000 1.150 253 E CA -0.424 55.966 56.400 -0.017 0.000 0.942 253 E CB 0.475 30.165 29.700 -0.016 0.000 0.979 253 E HN 0.598 nan 8.360 nan 0.000 0.447 254 T N 0.000 114.551 114.554 -0.005 0.000 3.816 254 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 254 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 254 T CB 0.000 68.869 68.868 0.002 0.000 0.612 254 T HN 0.000 nan 8.240 nan 0.000 0.658