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 2guo_1_C DATA FIRST_RESID 1 DATA SEQUENCE AAGIGILTV 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 1.060 123.880 122.820 -0.000 0.000 2.280 2 A HA 0.821 5.141 4.320 -0.000 0.000 0.268 2 A C 0.916 178.500 177.584 -0.000 0.000 1.111 2 A CA 0.228 52.264 52.037 -0.000 0.000 0.814 2 A CB 0.068 19.068 19.000 -0.000 0.000 1.093 2 A HN 2.316 10.466 8.150 -0.000 0.000 0.498 3 G N -1.330 107.470 108.800 -0.000 0.000 2.562 3 G HA2 0.526 4.486 3.960 -0.000 0.000 0.275 3 G HA3 0.526 4.486 3.960 -0.000 0.000 0.275 3 G C -0.034 174.866 174.900 -0.000 0.000 1.196 3 G CA -0.038 45.062 45.100 -0.000 0.000 0.908 3 G HN 1.219 9.509 8.290 -0.000 0.000 0.524 4 I N -3.294 117.276 120.570 -0.000 0.000 3.170 4 I HA 0.825 4.995 4.170 -0.000 0.000 0.312 4 I C 0.957 177.074 176.117 -0.000 0.000 1.085 4 I CA -0.580 60.720 61.300 -0.000 0.000 0.999 4 I CB 2.125 40.125 38.000 -0.000 0.000 1.233 4 I HN 1.133 9.343 8.210 -0.000 0.000 0.467 5 G N 2.472 111.272 108.800 -0.000 0.000 2.176 5 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 5 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 5 G C -0.176 174.724 174.900 -0.000 0.000 1.024 5 G CA 0.349 45.449 45.100 -0.000 0.000 0.755 5 G HN 1.051 9.341 8.290 -0.000 0.000 0.507 6 I N -1.739 118.831 120.570 -0.000 0.000 2.416 6 I HA 0.778 4.948 4.170 -0.000 0.000 0.288 6 I C 0.292 176.409 176.117 -0.000 0.000 1.051 6 I CA -1.068 60.232 61.300 -0.000 0.000 1.375 6 I CB 0.988 38.988 38.000 -0.000 0.000 1.407 6 I HN -0.050 8.160 8.210 -0.000 0.000 0.516 7 L N 4.852 126.075 121.223 -0.000 0.000 2.334 7 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 7 L C 0.667 177.537 176.870 -0.000 0.000 1.018 7 L CA -0.200 54.640 54.840 -0.000 0.000 0.811 7 L CB 1.931 43.990 42.059 -0.000 0.000 1.271 7 L HN 0.850 9.080 8.230 -0.000 0.000 0.443 8 T N 0.861 115.415 114.554 -0.000 0.000 2.898 8 T HA 0.397 4.747 4.350 -0.000 0.000 0.301 8 T C 0.333 175.033 174.700 -0.000 0.000 1.049 8 T CA -0.415 61.685 62.100 -0.000 0.000 1.095 8 T CB 0.509 69.377 68.868 -0.000 0.000 0.976 8 T HN 0.505 8.745 8.240 -0.000 0.000 0.539 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556