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 1f3r_1_A DATA FIRST_RESID 67 DATA SEQUENCE WNPGDYGGI 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 67 W HA 0.000 4.599 4.660 -0.102 0.000 0.303 67 W C 0.000 176.353 176.519 -0.277 0.000 1.175 67 W CA 0.000 57.151 57.345 -0.323 0.000 1.226 67 W CB 0.000 29.338 29.460 -0.203 0.000 1.126 68 N N -0.401 118.200 118.700 -0.164 0.000 2.229 68 N HA 0.469 5.305 4.740 0.161 0.000 0.298 68 N C -2.906 172.680 175.510 0.126 0.000 1.114 68 N CA -1.451 51.634 53.050 0.057 0.000 0.776 68 N CB 1.250 39.766 38.487 0.048 0.000 1.501 68 N HN -0.536 8.117 8.380 -0.299 -0.452 0.474 69 P HA -0.386 4.323 4.420 0.254 -0.137 0.254 69 P C -0.337 177.025 177.300 0.104 0.000 1.186 69 P CA 0.892 64.102 63.100 0.183 0.000 0.868 69 P CB -1.320 30.461 31.700 0.135 0.000 0.856 70 G N 6.575 115.432 108.800 0.095 0.000 3.714 70 G HA2 -0.174 3.815 3.960 0.048 0.000 0.146 70 G HA3 -0.174 3.810 3.960 0.041 0.000 0.146 70 G C -0.197 174.726 174.900 0.038 0.000 2.286 70 G CA 0.549 45.681 45.100 0.053 0.000 1.218 70 G HN -0.095 8.168 8.290 0.137 0.110 0.362 71 D N 3.099 123.503 120.400 0.005 0.000 2.117 71 D HA -0.220 4.422 4.640 0.004 0.000 0.198 71 D C 1.224 177.525 176.300 0.001 0.000 0.982 71 D CA 1.609 55.592 54.000 -0.029 0.000 0.828 71 D CB 0.271 41.035 40.800 -0.060 0.000 0.967 71 D HN -0.444 7.923 8.370 -0.006 0.000 0.464 72 Y N 1.769 122.091 120.300 0.037 0.000 2.644 72 Y HA -0.093 4.460 4.550 0.004 0.000 0.354 72 Y C 1.143 177.052 175.900 0.016 0.000 1.166 72 Y CA -0.550 57.561 58.100 0.017 0.000 1.591 72 Y CB -2.219 36.252 38.460 0.018 0.000 1.346 72 Y HN -0.156 8.105 8.280 -0.031 0.000 0.497 73 G N 4.880 113.767 108.800 0.146 0.000 2.688 73 G HA2 0.035 4.044 3.960 0.082 0.000 0.214 73 G HA3 0.035 4.034 3.960 0.065 0.000 0.214 73 G C -0.495 174.441 174.900 0.061 0.000 1.211 73 G CA -0.084 45.067 45.100 0.085 0.000 0.853 73 G HN -0.192 8.183 8.290 0.143 0.000 0.591 74 G N -0.386 108.443 108.800 0.050 0.000 4.184 74 G HA2 0.169 4.142 3.960 0.022 0.000 0.282 74 G HA3 0.169 4.142 3.960 0.023 0.000 0.282 74 G C -0.549 174.363 174.900 0.020 0.000 1.223 74 G CA -0.031 45.086 45.100 0.028 0.000 0.773 74 G HN -0.040 8.284 8.290 0.057 0.000 0.519 75 I N 0.000 120.580 120.570 0.017 0.000 2.984 75 I HA 0.000 4.173 4.170 0.006 0.000 0.288 75 I CA 0.000 61.304 61.300 0.007 0.000 1.566 75 I CB 0.000 38.018 38.000 0.030 0.000 1.214 75 I HN 0.000 8.224 8.210 0.024 0.000 0.494