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 3mqs_1_D DATA FIRST_RESID 395 DATA SEQUENCE SQPSTSS 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 395 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 395 S C 0.000 174.600 174.600 -0.000 0.000 1.055 395 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 395 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 396 Q N 1.752 121.552 119.800 -0.000 0.000 2.261 396 Q HA 0.536 4.876 4.340 -0.000 0.000 0.252 396 Q C -2.131 173.869 176.000 -0.000 0.000 0.915 396 Q CA -1.571 54.232 55.803 -0.000 0.000 0.915 396 Q CB 0.833 29.571 28.738 -0.000 0.000 1.204 396 Q HN 0.544 8.814 8.270 -0.000 0.000 0.421 397 P HA 0.248 4.668 4.420 -0.000 0.000 0.276 397 P C -1.209 176.091 177.300 -0.000 0.000 1.244 397 P CA -0.210 62.890 63.100 -0.000 0.000 0.801 397 P CB 1.453 33.153 31.700 -0.000 0.000 1.006 398 S N -0.583 115.117 115.700 -0.000 0.000 2.680 398 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 398 S C -0.509 174.091 174.600 -0.000 0.000 1.189 398 S CA -0.543 57.657 58.200 -0.000 0.000 0.909 398 S CB 0.523 63.723 63.200 -0.000 0.000 1.227 398 S HN 0.766 9.076 8.310 -0.000 0.000 0.501 399 T N -0.663 113.891 114.554 -0.000 0.000 2.934 399 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 399 T C 1.493 176.193 174.700 -0.000 0.000 1.005 399 T CA 0.129 62.229 62.100 -0.000 0.000 1.041 399 T CB 1.145 70.013 68.868 -0.000 0.000 1.042 399 T HN 1.499 9.739 8.240 -0.000 0.000 0.505 400 S N 1.410 117.110 115.700 -0.000 0.000 2.419 400 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 400 S C 1.139 175.739 174.600 -0.000 0.000 1.019 400 S CA 0.427 58.627 58.200 -0.000 0.000 0.982 400 S CB -0.796 62.404 63.200 -0.000 0.000 0.789 400 S HN 0.710 9.020 8.310 -0.000 0.000 0.490 401 S N 0.000 115.700 115.700 -0.000 0.000 2.498 401 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 401 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 401 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 401 S HN 0.000 8.310 8.310 -0.000 0.000 0.517