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 1jcs_1_C DATA FIRST_RESID 1 DATA SEQUENCE TKCVFM 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.715 174.700 0.025 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 K N -0.290 120.129 120.400 0.031 0.000 2.435 2 K HA 0.833 5.153 4.320 -0.000 0.000 0.251 2 K C -1.080 175.556 176.600 0.060 0.000 0.954 2 K CA -1.048 55.269 56.287 0.049 0.000 0.820 2 K CB 1.900 34.434 32.500 0.058 0.000 1.292 2 K HN 0.667 nan 8.250 nan 0.000 0.436 3 C N 2.461 121.814 119.300 0.090 0.000 2.347 3 C HA 0.399 4.859 4.460 -0.000 0.000 0.353 3 C C 0.332 175.427 174.990 0.175 0.000 1.273 3 C CA -0.664 58.419 59.018 0.109 0.000 1.861 3 C CB 0.143 27.946 27.740 0.106 0.000 2.420 3 C HN 0.575 nan 8.230 nan 0.000 0.542 4 V N 3.229 123.205 119.914 0.103 0.000 2.567 4 V HA 0.682 4.802 4.120 -0.000 0.000 0.289 4 V C -0.135 176.010 176.094 0.085 0.000 1.049 4 V CA -0.163 62.151 62.300 0.022 0.000 0.969 4 V CB 0.887 32.675 31.823 -0.058 0.000 0.995 4 V HN 0.920 nan 8.190 nan 0.000 0.471 5 F N 2.361 122.311 119.950 -0.000 0.000 2.925 5 F HA 0.670 5.197 4.527 -0.000 0.000 0.355 5 F C -0.224 175.576 175.800 -0.000 0.000 1.073 5 F CA -0.186 57.814 58.000 -0.000 0.000 1.127 5 F CB 0.003 39.002 39.000 -0.000 0.000 1.123 5 F HN 0.677 nan 8.300 nan 0.000 0.551 6 M N 0.000 119.134 119.600 -0.776 0.000 2.572 6 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 6 M CA 0.000 55.015 55.300 -0.475 0.000 0.988 6 M CB 0.000 32.350 32.600 -0.417 0.000 1.302 6 M HN 0.000 nan 8.290 nan 0.000 0.411