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 1fpt_1_P DATA FIRST_RESID 93 DATA SEQUENCE DNPASTTNKD K 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 93 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 93 D C 0.000 176.300 176.300 -0.000 0.000 2.045 93 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 93 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 94 N N 2.258 120.958 118.700 -0.000 0.000 2.807 94 N HA 0.231 4.971 4.740 -0.000 0.000 0.259 94 N C -1.720 173.790 175.510 -0.000 0.000 1.149 94 N CA -0.371 52.679 53.050 -0.000 0.000 1.042 94 N CB 1.494 39.981 38.487 -0.000 0.000 1.367 94 N HN 0.412 8.792 8.380 -0.000 0.000 0.516 95 P HA 0.234 4.654 4.420 -0.000 0.000 0.214 95 P C -0.172 177.128 177.300 -0.000 0.000 1.144 95 P CA 0.436 63.536 63.100 -0.000 0.000 0.884 95 P CB 0.590 32.290 31.700 -0.000 0.000 0.784 96 A N -0.529 122.291 122.820 -0.000 0.000 2.498 96 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 96 A C 1.075 178.659 177.584 -0.000 0.000 1.075 96 A CA 0.210 52.247 52.037 -0.000 0.000 0.714 96 A CB 1.060 20.060 19.000 -0.000 0.000 1.299 96 A HN 0.016 8.165 8.150 -0.000 0.000 0.407 97 S N 0.321 116.021 115.700 -0.000 0.000 2.402 97 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 97 S C 1.605 176.205 174.600 -0.000 0.000 1.030 97 S CA 2.448 60.648 58.200 -0.000 0.000 1.003 97 S CB -0.719 62.481 63.200 -0.000 0.000 0.813 97 S HN 0.847 9.157 8.310 -0.000 0.000 0.477 98 T N 1.503 116.057 114.554 -0.000 0.000 2.929 98 T HA 0.015 4.365 4.350 -0.000 0.000 0.271 98 T C 0.442 175.142 174.700 -0.000 0.000 1.085 98 T CA 1.248 63.348 62.100 -0.000 0.000 1.125 98 T CB -0.474 68.394 68.868 -0.000 0.000 0.874 98 T HN 0.540 8.780 8.240 -0.000 0.000 0.494 99 T N 2.461 117.015 114.554 -0.000 0.000 2.823 99 T HA 0.361 4.711 4.350 -0.000 0.000 0.279 99 T C -0.238 174.462 174.700 -0.000 0.000 0.998 99 T CA -0.707 61.393 62.100 -0.000 0.000 0.994 99 T CB 1.080 69.948 68.868 -0.000 0.000 0.960 99 T HN 0.252 8.492 8.240 -0.000 0.000 0.448 100 N N 2.241 120.941 118.700 -0.000 0.000 2.356 100 N HA 0.006 4.746 4.740 -0.000 0.000 0.252 100 N C 1.232 176.742 175.510 -0.000 0.000 1.241 100 N CA 0.044 53.094 53.050 -0.000 0.000 0.861 100 N CB 0.666 39.153 38.487 -0.000 0.000 1.075 100 N HN 0.520 8.900 8.380 -0.000 0.000 0.461 101 K N 1.112 121.512 120.400 -0.000 0.000 2.152 101 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 101 K C 1.012 177.612 176.600 -0.000 0.000 1.048 101 K CA 1.137 57.424 56.287 -0.000 0.000 0.933 101 K CB -0.069 32.431 32.500 -0.000 0.000 0.721 101 K HN 0.558 8.808 8.250 -0.000 0.000 0.447 102 D N 1.373 121.773 120.400 -0.000 0.000 2.191 102 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 102 D C 0.293 176.593 176.300 -0.000 0.000 1.007 102 D CA 1.613 55.613 54.000 -0.000 0.000 0.865 102 D CB 0.157 40.957 40.800 -0.000 0.000 0.929 102 D HN 0.169 8.539 8.370 -0.000 0.000 0.447 103 K N 0.000 120.400 120.400 -0.000 0.000 0.000 103 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 103 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 103 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 103 K HN 0.000 8.250 8.250 -0.000 0.000 0.000