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 3p4f_1_C DATA FIRST_RESID 3762 DATA SEQUENCE GAARAEVHL 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 3762 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3762 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3762 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3762 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3763 A N 0.321 123.141 122.820 -0.000 0.000 2.343 3763 A HA 0.841 5.161 4.320 -0.000 0.000 0.316 3763 A C 1.165 178.749 177.584 -0.000 0.000 1.104 3763 A CA 0.804 52.841 52.037 -0.000 0.000 0.768 3763 A CB 1.698 20.698 19.000 -0.000 0.000 1.213 3763 A HN 1.509 9.659 8.150 -0.000 0.000 0.456 3764 A N 1.781 124.601 122.820 -0.000 0.000 1.908 3764 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 3764 A C 2.074 179.658 177.584 -0.000 0.000 1.181 3764 A CA 1.896 53.933 52.037 -0.000 0.000 0.627 3764 A CB -0.422 18.578 19.000 -0.000 0.000 0.818 3764 A HN 0.882 9.032 8.150 -0.000 0.000 0.445 3765 R N -0.455 120.045 120.500 -0.000 0.000 2.120 3765 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 3765 R C 1.920 178.220 176.300 -0.000 0.000 1.123 3765 R CA 1.140 57.240 56.100 -0.000 0.000 0.975 3765 R CB -0.292 30.008 30.300 -0.000 0.000 0.866 3765 R HN 0.449 8.719 8.270 -0.000 0.000 0.446 3766 A N 0.634 123.454 122.820 -0.000 0.000 2.235 3766 A HA 0.027 4.347 4.320 -0.000 0.000 0.208 3766 A C -0.233 177.351 177.584 -0.000 0.000 1.172 3766 A CA 0.356 52.393 52.037 -0.000 0.000 0.786 3766 A CB 0.090 19.090 19.000 -0.000 0.000 0.804 3766 A HN 0.164 8.314 8.150 -0.000 0.000 0.479 3767 E N 0.611 120.811 120.200 -0.000 0.000 2.151 3767 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 3767 E C -0.148 176.452 176.600 -0.000 0.000 0.936 3767 E CA -0.604 55.796 56.400 -0.000 0.000 0.777 3767 E CB 1.668 31.368 29.700 -0.000 0.000 1.108 3767 E HN 0.121 8.481 8.360 -0.000 0.000 0.401 3768 V N 0.490 120.404 119.914 -0.000 0.000 3.083 3768 V HA 0.039 4.159 4.120 -0.000 0.000 0.303 3768 V C 1.149 177.243 176.094 -0.000 0.000 1.151 3768 V CA 0.413 62.713 62.300 -0.000 0.000 1.275 3768 V CB -0.921 30.902 31.823 -0.000 0.000 0.950 3768 V HN 0.847 9.037 8.190 -0.000 0.000 0.506 3769 H N 1.146 120.216 119.070 -0.000 0.000 2.652 3769 H HA 0.737 5.293 4.556 -0.000 0.000 0.349 3769 H C 0.616 175.944 175.328 -0.000 0.000 1.099 3769 H CA -0.234 55.815 56.048 -0.000 0.000 1.417 3769 H CB 0.357 30.119 29.762 -0.000 0.000 1.457 3769 H HN 1.663 9.943 8.280 -0.000 0.000 0.568 3770 L N 0.000 121.223 121.223 -0.000 0.000 2.949 3770 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3770 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3770 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3770 L HN 0.000 8.230 8.230 -0.000 0.000 0.502