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 3jti_1_B DATA FIRST_RESID 1 DATA SEQUENCE KGAIIGLM 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 G N -0.146 108.654 108.800 -0.000 0.000 2.799 2 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.200 2 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.200 2 G C 1.008 175.908 174.900 -0.000 0.000 1.206 2 G CA 0.735 45.835 45.100 -0.000 0.000 0.827 2 G HN 0.946 9.236 8.290 -0.000 0.000 0.511 3 A N -0.186 122.634 122.820 -0.000 0.000 2.083 3 A HA 0.852 5.171 4.320 -0.000 0.000 0.209 3 A C 1.005 178.589 177.584 -0.000 0.000 1.969 3 A CA 1.638 53.675 52.037 -0.000 0.000 0.933 3 A CB 0.167 19.167 19.000 -0.000 0.000 1.304 3 A HN 1.291 9.441 8.150 -0.000 0.000 0.621 4 I N -3.725 116.845 120.570 -0.000 0.000 3.553 4 I HA 0.470 4.640 4.170 -0.000 0.000 0.310 4 I C -0.186 175.931 176.117 -0.000 0.000 1.227 4 I CA -0.502 60.798 61.300 -0.000 0.000 1.050 4 I CB 0.764 38.764 38.000 -0.000 0.000 1.315 4 I HN 0.224 8.434 8.210 -0.000 0.000 0.452 5 I N 0.167 120.737 120.570 -0.000 0.000 3.486 5 I HA 0.440 4.610 4.170 -0.000 0.000 0.263 5 I C 1.032 177.149 176.117 -0.000 0.000 1.088 5 I CA 0.482 61.782 61.300 -0.000 0.000 1.548 5 I CB -0.725 37.275 38.000 -0.000 0.000 1.776 5 I HN 0.664 8.874 8.210 -0.000 0.000 0.397 6 G N 0.429 109.229 108.800 -0.000 0.000 2.511 6 G HA2 0.548 4.508 3.960 -0.000 0.000 0.316 6 G HA3 0.548 4.508 3.960 -0.000 0.000 0.316 6 G C 0.019 174.919 174.900 -0.000 0.000 1.210 6 G CA -0.208 44.892 45.100 -0.000 0.000 0.969 6 G HN 0.021 8.311 8.290 -0.000 0.000 0.492 7 L N -0.860 120.363 121.223 -0.000 0.000 2.185 7 L HA 0.559 4.899 4.340 -0.000 0.000 0.198 7 L C 1.101 177.971 176.870 -0.000 0.000 1.079 7 L CA 1.106 55.946 54.840 -0.000 0.000 0.780 7 L CB -0.376 41.683 42.059 -0.000 0.000 0.955 7 L HN 0.544 8.774 8.230 -0.000 0.000 0.462 8 M N 0.000 119.600 119.600 -0.000 0.000 2.572 8 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 8 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 8 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 8 M HN 0.000 8.290 8.290 -0.000 0.000 0.411