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 2kib_1_E DATA FIRST_RESID 1 DATA SEQUENCE NFGAILS 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 N HA 0.000 4.875 4.740 0.225 0.000 0.220 1 N C 0.000 175.640 175.510 0.217 0.000 1.280 1 N CA 0.000 53.164 53.050 0.191 0.000 0.885 1 N CB 0.000 38.536 38.487 0.082 0.000 1.341 2 F N 2.001 121.951 119.950 -0.000 0.000 2.427 2 F HA 0.284 4.811 4.527 -0.000 0.000 0.346 2 F C 0.660 176.460 175.800 -0.000 0.000 1.120 2 F CA -0.473 57.527 58.000 -0.000 0.000 1.033 2 F CB 1.279 40.279 39.000 -0.000 0.000 1.126 2 F HN 0.238 8.789 8.300 0.418 0.000 0.462 3 G N 1.687 110.513 108.800 0.044 0.000 2.617 3 G HA2 0.194 4.193 3.960 0.066 0.000 0.306 3 G HA3 0.194 4.159 3.960 0.009 0.000 0.306 3 G C -1.934 172.976 174.900 0.016 0.000 1.360 3 G CA 0.089 45.210 45.100 0.035 0.000 0.983 3 G HN 0.229 8.469 8.290 -0.083 0.000 0.496 4 A N 3.359 126.199 122.820 0.032 0.000 2.455 4 A HA 0.352 4.676 4.320 0.007 0.000 0.300 4 A C -1.068 176.527 177.584 0.018 0.000 1.040 4 A CA -0.111 51.940 52.037 0.023 0.000 0.697 4 A CB 1.702 20.729 19.000 0.044 0.000 1.265 4 A HN 0.055 8.229 8.150 0.041 0.000 0.407 5 I N 1.510 122.085 120.570 0.009 0.000 2.499 5 I HA 0.209 4.386 4.170 0.010 0.000 0.288 5 I C -0.937 175.184 176.117 0.006 0.000 1.048 5 I CA 0.174 61.479 61.300 0.007 0.000 1.062 5 I CB 1.299 39.301 38.000 0.003 0.000 1.238 5 I HN 0.091 8.303 8.210 0.004 0.000 0.426 6 L N 7.382 128.609 121.223 0.008 0.000 2.362 6 L HA 0.440 4.783 4.340 0.005 0.000 0.275 6 L C -0.543 176.330 176.870 0.005 0.000 0.998 6 L CA -0.015 54.829 54.840 0.006 0.000 0.820 6 L CB 0.562 42.626 42.059 0.009 0.000 1.270 6 L HN 0.323 8.558 8.230 0.009 0.000 0.415 7 S N 0.000 115.702 115.700 0.004 0.000 2.498 7 S HA 0.000 4.472 4.470 0.003 0.000 0.327 7 S CA 0.000 58.202 58.200 0.003 0.000 1.107 7 S CB 0.000 63.202 63.200 0.002 0.000 0.593 7 S HN 0.000 8.312 8.310 0.003 0.000 0.517