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 3e8u_1_P DATA FIRST_RESID 4 DATA SEQUENCE GVQGSGAFGR G 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.906 174.900 0.010 0.000 0.946 4 G CA 0.000 45.104 45.100 0.007 0.000 0.502 5 V N 1.353 121.273 119.914 0.010 0.000 2.488 5 V HA 0.362 4.482 4.120 -0.000 0.000 0.293 5 V C 0.354 176.456 176.094 0.014 0.000 1.027 5 V CA -0.631 61.679 62.300 0.016 0.000 0.862 5 V CB 1.229 33.063 31.823 0.018 0.000 1.008 5 V HN 0.748 nan 8.190 nan 0.000 0.428 6 Q N 2.865 122.675 119.800 0.017 0.000 1.940 6 Q HA 0.163 4.503 4.340 -0.000 0.000 0.200 6 Q C 1.350 177.359 176.000 0.015 0.000 0.977 6 Q CA 1.260 57.069 55.803 0.011 0.000 0.841 6 Q CB -0.034 28.711 28.738 0.011 0.000 0.901 6 Q HN 0.847 nan 8.270 nan 0.000 0.446 7 G N 1.088 109.917 108.800 0.049 0.000 2.353 7 G HA2 0.277 4.237 3.960 -0.000 0.000 0.284 7 G HA3 0.277 4.237 3.960 -0.000 0.000 0.284 7 G C -0.505 174.470 174.900 0.125 0.000 1.172 7 G CA -0.192 44.968 45.100 0.098 0.000 0.854 7 G HN 0.120 nan 8.290 nan 0.000 0.485 8 S N 1.763 117.541 115.700 0.131 0.000 2.580 8 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 8 S C 1.544 176.247 174.600 0.172 0.000 1.329 8 S CA 0.940 59.214 58.200 0.123 0.000 1.036 8 S CB 0.237 63.492 63.200 0.090 0.000 0.919 8 S HN 2.056 nan 8.310 nan 0.000 0.515 9 G N 3.599 112.456 108.800 0.096 0.000 2.660 9 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.321 9 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.321 9 G C 1.231 176.145 174.900 0.025 0.000 1.246 9 G CA 0.837 45.971 45.100 0.057 0.000 1.000 9 G HN 1.745 nan 8.290 nan 0.000 0.550 10 A N -1.030 121.758 122.820 -0.054 0.000 1.986 10 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 10 A C 2.250 179.696 177.584 -0.231 0.000 1.171 10 A CA 2.547 54.468 52.037 -0.194 0.000 0.640 10 A CB -0.501 18.294 19.000 -0.341 0.000 0.811 10 A HN 0.827 nan 8.150 nan 0.000 0.451 11 F N -0.371 119.579 119.950 -0.000 0.000 2.558 11 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 11 F C 2.277 178.077 175.800 -0.000 0.000 1.119 11 F CA 0.691 58.691 58.000 -0.000 0.000 1.451 11 F CB -0.060 38.940 39.000 -0.000 0.000 1.091 11 F HN 0.302 nan 8.300 nan 0.000 0.563 12 G N -0.657 108.229 108.800 0.142 0.000 3.141 12 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 12 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 12 G C 1.556 176.481 174.900 0.043 0.000 1.170 12 G CA -0.194 44.957 45.100 0.085 0.000 0.769 12 G HN 0.195 nan 8.290 nan 0.000 0.546 13 R N -0.419 120.095 120.500 0.022 0.000 2.048 13 R HA 0.378 4.718 4.340 -0.000 0.000 0.224 13 R C 1.253 177.557 176.300 0.007 0.000 1.163 13 R CA 1.172 57.272 56.100 -0.000 0.000 0.956 13 R CB 0.115 30.397 30.300 -0.030 0.000 0.849 13 R HN 0.347 nan 8.270 nan 0.000 0.435 14 G N 0.000 108.806 108.800 0.010 0.000 0.000 14 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 14 G CA 0.000 nan 45.100 nan 0.000 0.000 14 G HN 0.000 nan 8.290 nan 0.000 0.000