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 2zpk_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PRGYPGQV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 R N 0.177 120.693 120.500 0.028 0.000 2.621 2 R HA 0.726 5.065 4.340 -0.000 0.000 0.284 2 R C 0.440 176.770 176.300 0.050 0.000 0.998 2 R CA -0.090 56.029 56.100 0.031 0.000 0.895 2 R CB 0.617 30.933 30.300 0.028 0.000 1.195 2 R HN 0.823 nan 8.270 nan 0.000 0.450 3 G N 0.015 108.844 108.800 0.048 0.000 2.630 3 G HA2 0.323 4.283 3.960 -0.000 0.000 0.236 3 G HA3 0.323 4.283 3.960 -0.000 0.000 0.236 3 G C -0.548 174.424 174.900 0.120 0.000 1.248 3 G CA 0.080 45.222 45.100 0.069 0.000 0.844 3 G HN 0.916 nan 8.290 nan 0.000 0.588 4 Y N 2.654 122.954 120.300 -0.000 0.000 2.335 4 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 4 Y C -0.999 174.901 175.900 -0.000 0.000 0.987 4 Y CA -2.429 55.671 58.100 -0.000 0.000 1.140 4 Y CB 1.978 40.438 38.460 -0.000 0.000 1.173 4 Y HN 0.393 nan 8.280 nan 0.000 0.486 5 P HA 0.139 nan 4.420 nan 0.000 0.237 5 P C 0.563 177.566 177.300 -0.495 0.000 1.178 5 P CA 0.376 63.233 63.100 -0.404 0.000 0.766 5 P CB 0.148 31.676 31.700 -0.286 0.000 0.876 6 G N 0.233 108.447 108.800 -0.977 0.000 2.651 6 G HA2 0.059 4.019 3.960 -0.000 0.000 0.260 6 G HA3 0.059 4.019 3.960 -0.000 0.000 0.260 6 G C -0.597 174.240 174.900 -0.105 0.000 1.216 6 G CA -0.447 44.367 45.100 -0.477 0.000 0.913 6 G HN 0.209 nan 8.290 nan 0.000 0.535 7 Q N 0.060 119.862 119.800 0.004 0.000 2.472 7 Q HA 0.395 4.735 4.340 -0.000 0.000 0.227 7 Q C -0.565 175.484 176.000 0.082 0.000 1.156 7 Q CA -0.308 55.514 55.803 0.032 0.000 0.924 7 Q CB 0.427 29.174 28.738 0.016 0.000 1.354 7 Q HN 0.223 nan 8.270 nan 0.000 0.525 8 V N 0.000 119.973 119.914 0.098 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.359 62.300 0.099 0.000 1.235 8 V CB 0.000 31.910 31.823 0.146 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556