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 1q1s_1_A DATA FIRST_RESID 128 DATA SEQUENCE KKRKV 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 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K C 0.000 176.600 176.600 -0.000 0.000 0.988 128 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 128 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 129 K N 4.194 124.594 120.400 -0.000 0.000 2.351 129 K HA 0.048 4.368 4.320 -0.000 0.000 0.287 129 K C 0.331 176.931 176.600 -0.000 0.000 1.068 129 K CA 0.240 56.527 56.287 -0.000 0.000 0.998 129 K CB 0.132 32.633 32.500 -0.000 0.000 0.968 129 K HN 0.257 8.507 8.250 -0.000 0.000 0.464 130 R N 1.758 122.258 120.500 -0.000 0.000 2.460 130 R HA 0.392 4.732 4.340 -0.000 0.000 0.303 130 R C -0.369 175.931 176.300 -0.000 0.000 0.968 130 R CA -0.845 55.255 56.100 -0.000 0.000 0.889 130 R CB 1.661 31.961 30.300 -0.000 0.000 1.123 130 R HN 0.209 8.479 8.270 -0.000 0.000 0.455 131 K N 1.458 121.858 120.400 -0.000 0.000 2.209 131 K HA 0.305 4.625 4.320 -0.000 0.000 0.238 131 K C 0.160 176.760 176.600 -0.000 0.000 1.028 131 K CA -0.963 55.324 56.287 -0.000 0.000 0.935 131 K CB 1.109 33.609 32.500 -0.000 0.000 1.162 131 K HN 0.213 8.463 8.250 -0.000 0.000 0.485 132 V N 0.000 119.914 119.914 -0.000 0.000 0.000 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 132 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 132 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 132 V HN 0.000 8.190 8.190 -0.000 0.000 0.000