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 1wbz_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SSYRRPVGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.218 58.200 0.029 0.000 1.107 1 S CB 0.000 63.215 63.200 0.026 0.000 0.593 2 S N 3.984 119.713 115.700 0.049 0.000 2.603 2 S HA 0.538 5.008 4.470 0.000 0.000 0.268 2 S C -0.224 174.445 174.600 0.115 0.000 1.317 2 S CA -0.433 57.814 58.200 0.078 0.000 1.012 2 S CB 0.349 63.585 63.200 0.060 0.000 0.926 2 S HN 0.848 nan 8.310 nan 0.000 0.539 3 Y N 1.582 121.882 120.300 -0.000 0.000 2.397 3 Y HA 0.334 4.884 4.550 -0.000 0.000 0.335 3 Y C 0.659 176.559 175.900 -0.000 0.000 1.213 3 Y CA -0.546 57.554 58.100 -0.000 0.000 1.391 3 Y CB 0.645 39.105 38.460 -0.000 0.000 1.293 3 Y HN 0.791 nan 8.280 nan 0.000 0.557 4 R N 6.780 126.898 120.500 -0.636 0.000 2.275 4 R HA 0.291 4.632 4.340 0.000 0.000 0.326 4 R C -0.755 174.967 176.300 -0.963 0.000 0.973 4 R CA -0.867 54.891 56.100 -0.571 0.000 0.854 4 R CB 0.475 30.593 30.300 -0.304 0.000 1.156 4 R HN 0.884 nan 8.270 nan 0.000 0.487 5 R N 6.063 126.170 120.500 -0.655 0.000 2.343 5 R HA 0.123 4.463 4.340 0.000 0.000 0.326 5 R C -1.398 174.797 176.300 -0.175 0.000 1.055 5 R CA -1.023 54.883 56.100 -0.322 0.000 0.961 5 R CB 0.706 31.025 30.300 0.032 0.000 0.978 5 R HN 0.479 nan 8.270 nan 0.000 0.443 6 P HA -0.021 nan 4.420 nan 0.000 0.245 6 P C -0.047 177.237 177.300 -0.027 0.000 1.206 6 P CA 0.255 63.310 63.100 -0.074 0.000 0.781 6 P CB 0.410 32.074 31.700 -0.059 0.000 0.994 7 V N 0.329 120.242 119.914 -0.002 0.000 2.513 7 V HA 0.741 4.861 4.120 0.000 0.000 0.299 7 V C 0.298 176.400 176.094 0.014 0.000 1.035 7 V CA -0.707 61.601 62.300 0.012 0.000 0.889 7 V CB 1.405 33.244 31.823 0.026 0.000 0.988 7 V HN 0.158 nan 8.190 nan 0.000 0.440 8 G N 5.494 114.299 108.800 0.009 0.000 2.594 8 G HA2 0.375 4.335 3.960 0.000 0.000 0.243 8 G HA3 0.375 4.335 3.960 0.000 0.000 0.243 8 G C 0.070 174.979 174.900 0.015 0.000 1.229 8 G CA -0.522 44.583 45.100 0.009 0.000 0.843 8 G HN 0.830 nan 8.290 nan 0.000 0.578 9 I N 0.000 120.579 120.570 0.015 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.309 61.300 0.015 0.000 1.566 9 I CB 0.000 38.009 38.000 0.014 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494