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 1n4r_1_N DATA FIRST_RESID 206 DATA SEQUENCE TKCVIL 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 206 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 206 T C 0.000 174.700 174.700 -0.000 0.000 1.109 206 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 206 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 207 K N 0.603 121.003 120.400 -0.000 0.000 2.295 207 K HA 0.803 5.123 4.320 -0.000 0.000 0.239 207 K C -1.364 175.236 176.600 -0.000 0.000 0.991 207 K CA -0.792 55.495 56.287 -0.000 0.000 0.845 207 K CB 1.948 34.448 32.500 -0.000 0.000 1.197 207 K HN 0.553 8.803 8.250 -0.000 0.000 0.441 208 C N 2.205 121.505 119.300 -0.000 0.000 2.281 208 C HA 0.431 4.891 4.460 -0.000 0.000 0.325 208 C C -0.353 174.637 174.990 -0.000 0.000 1.282 208 C CA -0.779 58.239 59.018 -0.000 0.000 1.640 208 C CB 0.407 28.147 27.740 -0.000 0.000 2.288 208 C HN 0.506 8.736 8.230 -0.000 0.000 0.507 209 V N 6.128 126.042 119.914 -0.000 0.000 2.364 209 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 209 V C 0.852 176.946 176.094 -0.000 0.000 1.036 209 V CA 0.105 62.406 62.300 -0.000 0.000 0.880 209 V CB 0.828 32.651 31.823 -0.000 0.000 0.991 209 V HN 0.894 9.084 8.190 -0.000 0.000 0.460 210 I N 2.495 123.065 120.570 -0.000 0.000 4.057 210 I HA 0.468 4.638 4.170 -0.000 0.000 0.334 210 I C 0.177 176.294 176.117 -0.000 0.000 1.308 210 I CA 0.496 61.797 61.300 -0.000 0.000 1.125 210 I CB 0.236 38.236 38.000 -0.000 0.000 1.034 210 I HN 0.355 8.565 8.210 -0.000 0.000 0.401 211 L N 0.000 121.223 121.223 -0.000 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 211 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 211 L HN 0.000 8.230 8.230 -0.000 0.000 0.502