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 2bz8_1_C DATA FIRST_RESID 902 DATA SEQUENCE PARPPKPRPR R 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 902 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 902 P C 0.000 177.300 177.300 -0.000 0.000 1.155 902 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 902 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 903 A N 3.039 125.859 122.820 -0.000 0.000 2.304 903 A HA 0.665 4.985 4.320 -0.000 0.000 0.271 903 A C 0.884 178.468 177.584 -0.000 0.000 1.091 903 A CA -0.654 51.383 52.037 -0.000 0.000 0.812 903 A CB 0.643 19.643 19.000 -0.000 0.000 1.056 903 A HN 0.702 8.852 8.150 -0.000 0.000 0.489 904 R N 0.870 121.370 120.500 -0.000 0.000 2.726 904 R HA 0.371 4.711 4.340 -0.000 0.000 0.272 904 R C -2.535 173.765 176.300 -0.000 0.000 1.097 904 R CA -0.956 55.144 56.100 -0.000 0.000 1.198 904 R CB -0.818 29.482 30.300 -0.000 0.000 1.114 904 R HN 0.373 8.643 8.270 -0.000 0.000 0.550 905 P HA 0.104 4.524 4.420 -0.000 0.000 0.265 905 P C -2.157 175.143 177.300 -0.000 0.000 1.193 905 P CA -0.712 62.388 63.100 -0.000 0.000 0.765 905 P CB 0.122 31.822 31.700 -0.000 0.000 0.823 906 P HA 0.176 4.596 4.420 -0.000 0.000 0.274 906 P C -0.682 176.618 177.300 -0.000 0.000 1.246 906 P CA -0.109 62.991 63.100 -0.000 0.000 0.795 906 P CB 0.990 32.690 31.700 -0.000 0.000 1.006 907 K N 1.469 121.869 120.400 -0.000 0.000 2.221 907 K HA 0.495 4.815 4.320 -0.000 0.000 0.258 907 K C -2.112 174.488 176.600 -0.000 0.000 0.944 907 K CA -1.443 54.844 56.287 -0.000 0.000 0.823 907 K CB 0.853 33.353 32.500 -0.000 0.000 1.113 907 K HN 0.404 8.654 8.250 -0.000 0.000 0.431 908 P HA 0.258 4.678 4.420 -0.000 0.000 0.277 908 P C -0.513 176.787 177.300 -0.000 0.000 1.240 908 P CA -0.628 62.472 63.100 -0.000 0.000 0.798 908 P CB 0.694 32.394 31.700 -0.000 0.000 0.979 909 R N 1.977 122.477 120.500 -0.000 0.000 2.543 909 R HA 0.242 4.582 4.340 -0.000 0.000 0.277 909 R C -1.921 174.379 176.300 -0.000 0.000 1.074 909 R CA -1.281 54.819 56.100 -0.000 0.000 1.076 909 R CB -0.346 29.954 30.300 -0.000 0.000 0.993 909 R HN 0.392 8.662 8.270 -0.000 0.000 0.459 910 P HA -0.030 4.390 4.420 -0.000 0.000 0.266 910 P C -0.915 176.385 177.300 -0.000 0.000 1.193 910 P CA 0.181 63.281 63.100 -0.000 0.000 0.770 910 P CB 0.482 32.181 31.700 -0.000 0.000 0.836 911 R N 3.825 124.325 120.500 -0.000 0.000 2.272 911 R HA 0.271 4.611 4.340 -0.000 0.000 0.334 911 R C 0.486 176.786 176.300 -0.000 0.000 1.117 911 R CA 0.111 56.211 56.100 -0.000 0.000 0.966 911 R CB 0.010 30.310 30.300 -0.000 0.000 1.049 911 R HN 0.448 8.718 8.270 -0.000 0.000 0.477 912 R N 0.000 120.500 120.500 -0.000 0.000 0.000 912 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 912 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 912 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 912 R HN 0.000 8.270 8.270 -0.000 0.000 0.000