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 3kze_1_D DATA FIRST_RESID 2 DATA SEQUENCE SRKEYYA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 R N 2.313 122.815 120.500 0.004 0.000 2.522 3 R HA 0.615 4.894 4.340 -0.103 0.000 0.283 3 R C -1.816 174.471 176.300 -0.023 0.000 1.074 3 R CA -0.658 55.443 56.100 0.001 0.000 0.925 3 R CB 1.027 31.324 30.300 -0.005 0.000 1.205 3 R HN 0.503 nan 8.270 nan 0.000 0.436 4 K N 2.145 122.530 120.400 -0.026 0.000 2.435 4 K HA 0.301 4.560 4.320 -0.103 0.000 0.251 4 K C -1.189 175.282 176.600 -0.215 0.000 0.954 4 K CA -0.873 55.324 56.287 -0.151 0.000 0.820 4 K CB 2.297 34.674 32.500 -0.205 0.000 1.292 4 K HN 0.559 nan 8.250 nan 0.000 0.436 5 E N 1.167 121.143 120.200 -0.373 0.000 2.183 5 E HA 0.404 4.692 4.350 -0.103 0.000 0.271 5 E C -1.589 174.613 176.600 -0.664 0.000 0.919 5 E CA -0.406 55.761 56.400 -0.388 0.000 0.781 5 E CB 0.809 30.341 29.700 -0.280 0.000 1.140 5 E HN 0.353 nan 8.360 nan 0.000 0.402 6 Y N 2.821 122.874 120.300 -0.412 0.000 2.391 6 Y HA 0.421 4.912 4.550 -0.099 0.000 0.341 6 Y C -1.026 174.575 175.900 -0.498 0.000 0.965 6 Y CA -0.855 57.055 58.100 -0.317 0.000 1.067 6 Y CB 1.335 39.710 38.460 -0.141 0.000 1.199 6 Y HN 0.439 nan 8.280 nan 0.000 0.450 7 Y N 1.583 121.961 120.300 0.130 0.000 2.387 7 Y HA 0.792 5.339 4.550 -0.004 0.000 0.336 7 Y C 0.272 176.218 175.900 0.077 0.000 1.067 7 Y CA -0.854 57.294 58.100 0.079 0.000 1.114 7 Y CB 1.651 40.135 38.460 0.039 0.000 1.208 7 Y HN 0.693 nan 8.280 nan 0.000 0.458 8 A N 0.000 122.929 122.820 0.182 0.000 2.254 8 A HA 0.000 4.258 4.320 -0.103 0.000 0.244 8 A CA 0.000 52.102 52.037 0.109 0.000 0.836 8 A CB 0.000 19.037 19.000 0.062 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486