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 1bk6_1_C DATA FIRST_RESID 127 DATA SEQUENCE KKKRKV 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 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K C 0.000 176.600 176.600 -0.000 0.000 0.988 127 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 128 K N 0.685 121.085 120.400 -0.000 0.000 2.435 128 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 128 K C -1.369 175.231 176.600 -0.000 0.000 0.954 128 K CA -1.114 55.173 56.287 -0.000 0.000 0.820 128 K CB 2.510 35.010 32.500 -0.000 0.000 1.292 128 K HN 0.441 8.691 8.250 -0.000 0.000 0.436 129 K N 1.494 121.894 120.400 -0.000 0.000 2.426 129 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 129 K C -1.084 175.516 176.600 -0.000 0.000 0.941 129 K CA -0.933 55.354 56.287 -0.000 0.000 0.808 129 K CB 2.861 35.361 32.500 -0.000 0.000 1.265 129 K HN 0.399 8.649 8.250 -0.000 0.000 0.432 130 R N 1.822 122.322 120.500 -0.000 0.000 2.460 130 R HA 0.196 4.536 4.340 -0.000 0.000 0.303 130 R C -0.861 175.439 176.300 -0.000 0.000 0.968 130 R CA -0.685 55.415 56.100 -0.000 0.000 0.889 130 R CB 1.204 31.504 30.300 -0.000 0.000 1.123 130 R HN 0.461 8.731 8.270 -0.000 0.000 0.455 131 K N 4.146 124.546 120.400 -0.000 0.000 2.310 131 K HA 0.220 4.540 4.320 -0.000 0.000 0.290 131 K C -0.997 175.603 176.600 -0.000 0.000 1.077 131 K CA -0.421 55.866 56.287 -0.000 0.000 0.922 131 K CB 0.743 33.243 32.500 -0.000 0.000 1.057 131 K HN 0.344 8.594 8.250 -0.000 0.000 0.479 132 V N 0.000 119.914 119.914 -0.000 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 132 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 132 V HN 0.000 8.190 8.190 -0.000 0.000 0.556