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 3f4z_1_A DATA FIRST_RESID 2 DATA SEQUENCE TWEXWDXAIA XYAXRIEXLI XAAQXQQXKN EXALXEL 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 2 T HA 0.000 4.049 4.350 -0.501 0.000 0.228 2 T C 0.000 174.483 174.700 -0.362 0.000 1.109 2 T CA 0.000 61.885 62.100 -0.359 0.000 1.349 2 T CB 0.000 68.651 68.868 -0.361 0.000 0.612 3 W N 1.103 122.532 121.300 0.215 0.000 2.630 3 W HA 0.096 5.108 4.660 0.586 0.000 0.271 3 W C 0.461 177.092 176.519 0.187 0.000 1.244 3 W CA 0.891 58.440 57.345 0.339 0.000 1.353 3 W CB -0.178 29.442 29.460 0.267 0.000 1.080 3 W HN -0.033 8.335 8.180 0.314 0.000 0.594 10 I N 1.078 121.741 120.570 0.156 0.000 2.353 10 I HA -0.217 4.071 4.170 0.198 0.000 0.248 10 I C -0.258 175.950 176.117 0.151 0.000 1.119 10 I CA 2.268 63.671 61.300 0.173 0.000 1.417 10 I CB 0.466 38.565 38.000 0.166 0.000 1.078 10 I HN -0.142 8.168 8.210 0.166 0.000 0.421 17 I N 1.316 121.637 120.570 -0.415 0.000 2.252 17 I HA -0.383 3.636 4.170 -0.250 0.000 0.245 17 I C -0.215 175.819 176.117 -0.138 0.000 1.102 17 I CA 3.049 64.185 61.300 -0.273 0.000 1.385 17 I CB 0.439 38.297 38.000 -0.238 0.000 1.064 17 I HN -0.129 7.768 8.210 -0.521 0.000 0.414 24 A N 0.605 123.421 122.820 -0.007 0.000 1.898 24 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 24 A C 0.423 178.005 177.584 -0.004 0.000 1.181 24 A CA 1.860 53.895 52.037 -0.004 0.000 0.620 24 A CB 0.280 19.277 19.000 -0.004 0.000 0.819 24 A HN -0.019 8.125 8.150 -0.010 0.000 0.442 31 N N 1.054 119.754 118.700 0.000 0.000 2.142 31 N HA -0.170 4.570 4.740 0.000 0.000 0.186 31 N C 0.404 175.914 175.510 0.000 0.000 1.023 31 N CA 1.857 54.907 53.050 0.000 0.000 0.852 31 N CB 0.603 39.090 38.487 0.000 0.000 0.998 31 N HN -0.073 8.307 8.380 -0.000 0.000 0.424 38 L N 0.000 121.223 121.223 0.000 0.000 2.949 38 L HA 0.000 4.340 4.340 0.000 0.000 0.249 38 L CA 0.000 54.840 54.840 0.000 0.000 0.813 38 L CB 0.000 42.059 42.059 0.000 0.000 0.961 38 L HN 0.000 8.230 8.230 0.000 0.000 0.502