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 2d0n_1_D DATA FIRST_RESID 233 DATA SEQUENCE PSIDRSTKP 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 233 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 233 P C 0.000 177.300 177.300 -0.000 0.000 1.155 233 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 233 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 234 S N 0.353 116.053 115.700 -0.000 0.000 1.935 234 S HA -0.133 4.337 4.470 -0.000 0.000 0.248 234 S C 0.312 174.912 174.600 -0.000 0.000 1.122 234 S CA 0.556 58.756 58.200 -0.000 0.000 1.319 234 S CB -1.689 61.511 63.200 -0.000 0.000 1.625 234 S HN 0.689 8.999 8.310 -0.000 0.000 0.569 235 I N 1.952 122.522 120.570 -0.000 0.000 2.999 235 I HA -0.213 3.957 4.170 -0.000 0.000 0.126 235 I C -0.280 175.837 176.117 -0.000 0.000 0.912 235 I CA 1.431 62.731 61.300 -0.000 0.000 2.775 235 I CB -0.322 37.678 38.000 -0.000 0.000 0.783 235 I HN 0.485 8.695 8.210 -0.000 0.000 0.349 236 D N 7.044 127.444 120.400 -0.000 0.000 2.441 236 D HA 0.298 4.938 4.640 -0.000 0.000 0.231 236 D C 0.916 177.216 176.300 -0.000 0.000 1.073 236 D CA -0.632 53.368 54.000 -0.000 0.000 0.850 236 D CB 0.876 41.676 40.800 -0.000 0.000 1.062 236 D HN 0.327 8.697 8.370 -0.000 0.000 0.524 237 R N 1.511 122.011 120.500 -0.000 0.000 2.323 237 R HA -0.015 4.325 4.340 -0.000 0.000 0.198 237 R C 1.805 178.105 176.300 -0.000 0.000 0.988 237 R CA 0.597 56.697 56.100 -0.000 0.000 1.041 237 R CB 0.126 30.426 30.300 -0.000 0.000 0.926 237 R HN 0.427 8.697 8.270 -0.000 0.000 0.476 238 S N 0.104 115.804 115.700 -0.000 0.000 2.453 238 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 238 S C 1.768 176.368 174.600 -0.000 0.000 1.005 238 S CA 1.270 59.470 58.200 -0.000 0.000 0.949 238 S CB -0.111 63.089 63.200 -0.000 0.000 0.774 238 S HN 0.325 8.635 8.310 -0.000 0.000 0.510 239 T N -0.657 113.897 114.554 -0.000 0.000 3.086 239 T HA 0.294 4.644 4.350 -0.000 0.000 0.250 239 T C 0.357 175.057 174.700 -0.000 0.000 1.074 239 T CA -0.535 61.565 62.100 -0.000 0.000 0.988 239 T CB -0.299 68.569 68.868 -0.000 0.000 0.988 239 T HN 0.300 8.540 8.240 -0.000 0.000 0.530 240 K N 3.306 123.706 120.400 -0.000 0.000 2.436 240 K HA 0.279 4.599 4.320 -0.000 0.000 0.275 240 K C -1.672 174.928 176.600 -0.000 0.000 0.999 240 K CA -1.099 55.188 56.287 -0.000 0.000 0.980 240 K CB 0.070 32.570 32.500 -0.000 0.000 0.919 240 K HN 0.307 8.557 8.250 -0.000 0.000 0.484 241 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 241 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 241 P CB 0.000 31.700 31.700 -0.000 0.000 0.726