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_P DATA FIRST_RESID 406 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 406 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 406 T C 0.000 174.700 174.700 -0.000 0.000 1.109 406 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 406 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 407 K N 0.577 120.977 120.400 -0.000 0.000 2.295 407 K HA 0.806 5.126 4.320 -0.000 0.000 0.239 407 K C -1.351 175.249 176.600 -0.000 0.000 0.991 407 K CA -0.796 55.491 56.287 -0.000 0.000 0.845 407 K CB 1.919 34.419 32.500 -0.000 0.000 1.197 407 K HN 0.558 8.808 8.250 -0.000 0.000 0.441 408 C N 2.164 121.464 119.300 -0.000 0.000 2.281 408 C HA 0.433 4.893 4.460 -0.000 0.000 0.325 408 C C -0.352 174.638 174.990 -0.000 0.000 1.282 408 C CA -0.781 58.237 59.018 -0.000 0.000 1.640 408 C CB 0.419 28.159 27.740 -0.000 0.000 2.288 408 C HN 0.505 8.735 8.230 -0.000 0.000 0.507 409 V N 6.085 125.999 119.914 -0.000 0.000 2.364 409 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 409 V C 0.843 176.937 176.094 -0.000 0.000 1.036 409 V CA 0.102 62.402 62.300 -0.000 0.000 0.880 409 V CB 0.887 32.710 31.823 -0.000 0.000 0.991 409 V HN 0.895 9.085 8.190 -0.000 0.000 0.460 410 I N 2.462 123.032 120.570 -0.000 0.000 4.139 410 I HA 0.470 4.640 4.170 -0.000 0.000 0.335 410 I C 0.168 176.285 176.117 -0.000 0.000 1.327 410 I CA 0.477 61.777 61.300 -0.000 0.000 1.112 410 I CB 0.255 38.255 38.000 -0.000 0.000 1.058 410 I HN 0.355 8.565 8.210 -0.000 0.000 0.396 411 L N 0.000 121.223 121.223 -0.000 0.000 2.949 411 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 411 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 411 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 411 L HN 0.000 8.230 8.230 -0.000 0.000 0.502