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 4vgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.044 108.844 108.800 -0.000 0.000 2.180 2 G HA2 0.011 3.971 3.960 -0.000 0.000 0.263 2 G HA3 0.011 3.971 3.960 -0.000 0.000 0.263 2 G C 0.096 174.996 174.900 -0.000 0.000 0.989 2 G CA 0.905 46.005 45.100 -0.000 0.000 0.692 2 G HN 2.563 10.853 8.290 -0.000 0.000 0.526 3 V N -1.684 118.230 119.914 -0.000 0.000 2.289 3 V HA 0.720 4.840 4.120 -0.000 0.000 0.272 3 V C -1.296 174.798 176.094 -0.000 0.000 1.026 3 V CA -2.350 59.950 62.300 -0.000 0.000 0.807 3 V CB 1.030 32.853 31.823 -0.000 0.000 1.044 3 V HN 0.096 8.286 8.190 -0.000 0.000 0.443 4 P HA 0.462 4.882 4.420 -0.000 0.000 0.270 4 P C 0.976 178.276 177.300 -0.000 0.000 1.223 4 P CA 0.176 63.276 63.100 -0.000 0.000 0.785 4 P CB 1.284 32.983 31.700 -0.000 0.000 0.923 5 A N 1.716 124.536 122.820 -0.000 0.000 1.975 5 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 5 A C 0.916 178.500 177.584 -0.000 0.000 1.170 5 A CA 0.725 52.762 52.037 -0.000 0.000 0.656 5 A CB -0.453 18.547 19.000 -0.000 0.000 0.821 5 A HN 0.533 8.682 8.150 -0.000 0.000 0.449 6 I N 1.088 121.658 120.570 -0.000 0.000 2.330 6 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 6 I C -0.679 175.438 176.117 -0.000 0.000 1.025 6 I CA -0.713 60.587 61.300 -0.000 0.000 1.197 6 I CB 1.367 39.367 38.000 -0.000 0.000 1.358 6 I HN 0.085 8.295 8.210 -0.000 0.000 0.467 7 Q N 7.995 127.795 119.800 -0.000 0.000 2.274 7 Q HA 0.188 4.528 4.340 -0.000 0.000 0.280 7 Q C -2.019 173.981 176.000 -0.000 0.000 1.047 7 Q CA -0.936 54.867 55.803 -0.000 0.000 0.907 7 Q CB 0.234 28.971 28.738 -0.000 0.000 1.171 7 Q HN 0.357 8.627 8.270 -0.000 0.000 0.381 8 P HA 0.117 4.537 4.420 -0.000 0.000 0.275 8 P C -1.047 176.253 177.300 -0.000 0.000 1.228 8 P CA -0.269 62.831 63.100 -0.000 0.000 0.786 8 P CB 0.874 32.574 31.700 -0.000 0.000 0.927 9 V N 3.717 123.631 119.914 -0.000 0.000 2.378 9 V HA 0.286 4.406 4.120 -0.000 0.000 0.288 9 V C 0.628 176.722 176.094 -0.000 0.000 1.016 9 V CA -0.512 61.788 62.300 -0.000 0.000 0.840 9 V CB 1.202 33.025 31.823 -0.000 0.000 0.994 9 V HN 0.425 8.615 8.190 -0.000 0.000 0.431 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502