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_E 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 0.567 120.967 120.400 -0.000 0.000 2.435 128 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 128 K C -1.423 175.177 176.600 -0.000 0.000 0.954 128 K CA -1.114 55.173 56.287 -0.000 0.000 0.820 128 K CB 2.538 35.038 32.500 -0.000 0.000 1.292 128 K HN 0.450 8.700 8.250 -0.000 0.000 0.436 129 K N 1.454 121.854 120.400 -0.000 0.000 2.464 129 K HA 0.392 4.712 4.320 -0.000 0.000 0.253 129 K C -1.110 175.490 176.600 -0.000 0.000 0.933 129 K CA -0.927 55.360 56.287 -0.000 0.000 0.801 129 K CB 2.886 35.386 32.500 -0.000 0.000 1.271 129 K HN 0.414 8.664 8.250 -0.000 0.000 0.430 130 R N 1.885 122.385 120.500 -0.000 0.000 2.460 130 R HA 0.221 4.561 4.340 -0.000 0.000 0.303 130 R C -0.875 175.425 176.300 -0.000 0.000 0.968 130 R CA -0.696 55.404 56.100 -0.000 0.000 0.889 130 R CB 1.220 31.520 30.300 -0.000 0.000 1.123 130 R HN 0.465 8.735 8.270 -0.000 0.000 0.455 131 K N 4.471 124.871 120.400 -0.000 0.000 2.316 131 K HA 0.207 4.527 4.320 -0.000 0.000 0.289 131 K C -0.452 176.148 176.600 -0.000 0.000 1.070 131 K CA -0.526 55.761 56.287 -0.000 0.000 0.928 131 K CB 0.689 33.189 32.500 -0.000 0.000 1.039 131 K HN 0.477 8.727 8.250 -0.000 0.000 0.480 132 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