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 2v3s_1_C DATA FIRST_RESID 1003 DATA SEQUENCE GRFQVT 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 1003 G HA2 0.000 nan 3.960 nan 0.000 0.244 1003 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1003 G C 0.000 174.810 174.900 -0.150 0.000 0.946 1003 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 1004 R N -0.453 119.817 120.500 -0.383 0.000 2.275 1004 R HA 0.357 4.697 4.340 0.000 0.000 0.199 1004 R C -0.206 175.791 176.300 -0.505 0.000 0.989 1004 R CA 0.396 56.189 56.100 -0.511 0.000 1.016 1004 R CB -0.261 29.638 30.300 -0.669 0.000 0.918 1004 R HN 0.161 nan 8.270 nan 0.000 0.473 1005 F N 1.587 121.537 119.950 -0.000 0.000 2.421 1005 F HA 0.374 4.901 4.527 -0.000 0.000 0.337 1005 F C 0.245 176.045 175.800 -0.000 0.000 1.105 1005 F CA -1.213 56.787 58.000 -0.000 0.000 1.049 1005 F CB 1.511 40.511 39.000 -0.000 0.000 1.139 1005 F HN -0.134 nan 8.300 nan 0.000 0.479 1006 Q N 2.924 122.833 119.800 0.182 0.000 2.368 1006 Q HA 0.406 4.746 4.340 0.000 0.000 0.263 1006 Q C -0.951 175.106 176.000 0.094 0.000 1.009 1006 Q CA -0.474 55.391 55.803 0.104 0.000 0.818 1006 Q CB 2.340 31.115 28.738 0.061 0.000 1.239 1006 Q HN 0.541 nan 8.270 nan 0.000 0.464 1007 V N 2.766 122.724 119.914 0.073 0.000 2.448 1007 V HA 0.691 4.811 4.120 0.000 0.000 0.295 1007 V C -0.453 175.659 176.094 0.030 0.000 1.025 1007 V CA -0.006 62.319 62.300 0.042 0.000 0.859 1007 V CB 2.003 33.843 31.823 0.028 0.000 0.988 1007 V HN 0.815 nan 8.190 nan 0.000 0.431 1008 T N 0.000 114.567 114.554 0.022 0.000 3.816 1008 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1008 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1008 T CB 0.000 68.874 68.868 0.009 0.000 0.612 1008 T HN 0.000 nan 8.240 nan 0.000 0.658