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 1nxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDcPXKPWc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 1 G C 0.000 174.949 174.900 0.082 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 D N 0.947 121.438 120.400 0.152 0.000 2.358 2 D HA 0.063 4.783 4.640 0.133 0.000 0.241 2 D C -0.729 175.607 176.300 0.060 0.000 1.094 2 D CA -0.204 53.890 54.000 0.156 0.000 0.907 2 D CB 0.079 41.051 40.800 0.287 0.000 0.893 2 D HN -0.078 8.408 8.370 0.193 0.000 0.528 3 c N -1.383 117.240 118.600 0.039 0.000 2.399 3 c HA 0.271 4.798 4.570 -0.072 0.000 0.348 3 c C -1.361 172.720 174.090 -0.015 0.000 1.183 3 c CA -3.392 52.926 56.329 -0.019 0.000 2.023 3 c CB 1.026 43.536 42.510 -0.001 0.000 2.361 3 c HN -0.533 7.645 8.230 0.063 0.089 0.521 7 P HA 0.043 4.333 4.420 -0.217 0.000 0.219 7 P C -0.658 176.541 177.300 -0.169 0.000 1.154 7 P CA 1.097 64.012 63.100 -0.308 0.000 0.826 7 P CB 0.352 31.974 31.700 -0.129 0.000 0.795 8 W N -3.203 118.097 121.300 -0.000 0.000 3.290 8 W HA 0.133 4.793 4.660 -0.000 0.000 0.287 8 W C 0.042 176.561 176.519 -0.000 0.000 1.288 8 W CA -1.307 56.038 57.345 -0.000 0.000 1.725 8 W CB -1.482 27.978 29.460 -0.000 0.000 1.103 8 W HN -0.231 7.383 8.180 -0.944 0.000 0.670 9 c N 0.000 118.470 118.600 -0.216 0.000 2.653 9 c HA 0.000 4.648 4.570 0.131 0.000 0.325 9 c CA 0.000 56.292 56.329 -0.062 0.000 1.963 9 c CB 0.000 42.437 42.510 -0.121 0.000 2.134 9 c HN 0.000 7.713 8.230 -0.541 0.193 0.568