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_D DATA FIRST_RESID 1003 DATA SEQUENCE GRFQV 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 0.000 174.813 174.900 -0.144 0.000 0.946 1003 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 1004 R N -0.311 120.010 120.500 -0.297 0.000 2.091 1004 R HA 0.117 4.457 4.340 0.000 0.000 0.238 1004 R C 0.064 175.983 176.300 -0.636 0.000 1.136 1004 R CA 1.216 56.942 56.100 -0.624 0.000 0.959 1004 R CB -0.257 29.368 30.300 -1.125 0.000 0.856 1004 R HN 0.230 nan 8.270 nan 0.000 0.437 1005 F N 0.430 120.380 119.950 -0.000 0.000 2.480 1005 F HA 0.333 4.860 4.527 -0.000 0.000 0.329 1005 F C -0.598 175.202 175.800 -0.000 0.000 1.091 1005 F CA -0.951 57.049 58.000 -0.000 0.000 0.972 1005 F CB 1.817 40.817 39.000 -0.000 0.000 1.150 1005 F HN 0.031 nan 8.300 nan 0.000 0.467 1006 Q N 1.520 121.432 119.800 0.186 0.000 2.303 1006 Q HA 0.678 5.019 4.340 0.000 0.000 0.267 1006 Q C -1.423 174.630 176.000 0.088 0.000 1.011 1006 Q CA -0.806 55.060 55.803 0.104 0.000 0.740 1006 Q CB 1.916 30.689 28.738 0.058 0.000 1.250 1006 Q HN 0.441 nan 8.270 nan 0.000 0.458 1007 V N 0.000 119.954 119.914 0.067 0.000 0.000 1007 V HA 0.000 4.120 4.120 0.000 0.000 0.000 1007 V CA 0.000 62.325 62.300 0.042 0.000 0.000 1007 V CB 0.000 31.838 31.823 0.025 0.000 0.000 1007 V HN 0.000 nan 8.190 nan 0.000 0.000