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 1urc_1_F DATA FIRST_RESID 502 DATA SEQUENCE RKLFG 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 502 R HA 0.000 nan 4.340 nan 0.000 0.208 502 R C 0.000 176.279 176.300 -0.035 0.000 0.893 502 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 502 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 503 K N 4.653 125.029 120.400 -0.041 0.000 2.270 503 K HA 0.571 4.891 4.320 -0.000 0.000 0.255 503 K C -1.246 175.303 176.600 -0.085 0.000 0.936 503 K CA -0.638 55.624 56.287 -0.042 0.000 0.809 503 K CB 1.287 33.776 32.500 -0.019 0.000 1.131 503 K HN 0.407 nan 8.250 nan 0.000 0.427 504 L N 3.835 124.974 121.223 -0.139 0.000 2.331 504 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 504 L C 0.019 176.768 176.870 -0.202 0.000 1.015 504 L CA -0.952 53.680 54.840 -0.346 0.000 0.807 504 L CB 0.529 42.142 42.059 -0.744 0.000 1.293 504 L HN 0.886 nan 8.230 nan 0.000 0.451 505 F N -0.283 119.667 119.950 -0.000 0.000 3.034 505 F HA -0.194 4.333 4.527 -0.000 0.000 0.286 505 F C 0.898 176.698 175.800 -0.000 0.000 0.804 505 F CA 0.606 58.606 58.000 -0.000 0.000 1.161 505 F CB -1.896 37.103 39.000 -0.000 0.000 1.317 505 F HN 0.897 nan 8.300 nan 0.000 0.453 506 G N 0.000 108.845 108.800 0.074 0.000 0.000 506 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 506 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 506 G CA 0.000 45.129 45.100 0.049 0.000 0.000 506 G HN 0.000 nan 8.290 nan 0.000 0.000