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 3ghb_1_P DATA FIRST_RESID 305 DATA SEQUENCE KGVRIXXGPG QA 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 305 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 305 K C 0.000 176.600 176.600 -0.000 0.000 0.988 305 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 305 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 306 G N -0.142 108.658 108.800 -0.000 0.000 2.906 306 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 306 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 306 G C -1.113 173.787 174.900 -0.000 0.000 1.170 306 G CA -0.551 44.549 45.100 -0.000 0.000 0.775 306 G HN 0.573 8.863 8.290 -0.000 0.000 0.630 307 V N 3.905 123.819 119.914 -0.000 0.000 2.461 307 V HA 0.553 4.673 4.120 -0.000 0.000 0.275 307 V C 0.515 176.609 176.094 -0.000 0.000 1.047 307 V CA -0.631 61.669 62.300 -0.000 0.000 0.955 307 V CB 1.337 33.160 31.823 -0.000 0.000 0.988 307 V HN 0.693 8.883 8.190 -0.000 0.000 0.471 308 R N 5.443 125.943 120.500 -0.000 0.000 2.229 308 R HA 0.577 4.917 4.340 -0.000 0.000 0.332 308 R C -0.750 175.550 176.300 -0.000 0.000 0.989 308 R CA -0.486 55.614 56.100 -0.000 0.000 0.842 308 R CB 1.282 31.582 30.300 -0.000 0.000 1.119 308 R HN 0.450 8.720 8.270 -0.000 0.000 0.456 313 P HA 0.360 4.780 4.420 -0.000 0.000 0.271 313 P C 0.950 178.250 177.300 -0.000 0.000 1.216 313 P CA 1.267 64.367 63.100 -0.000 0.000 0.776 313 P CB 1.058 32.758 31.700 -0.000 0.000 0.881 314 G N 1.251 110.051 108.800 -0.000 0.000 2.233 314 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.270 314 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.270 314 G C 0.268 175.168 174.900 -0.000 0.000 1.011 314 G CA 0.044 45.144 45.100 -0.000 0.000 0.762 314 G HN 0.617 8.907 8.290 -0.000 0.000 0.511 315 Q N -0.359 119.441 119.800 -0.000 0.000 2.256 315 Q HA 0.716 5.056 4.340 -0.000 0.000 0.232 315 Q C 1.066 177.066 176.000 -0.000 0.000 0.965 315 Q CA 0.134 55.937 55.803 -0.000 0.000 0.908 315 Q CB 1.062 29.800 28.738 -0.000 0.000 1.209 315 Q HN 0.732 9.002 8.270 -0.000 0.000 0.489 316 A N 0.000 122.820 122.820 -0.000 0.000 2.254 316 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 316 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 316 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 316 A HN 0.000 8.150 8.150 -0.000 0.000 0.486