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 3eyf_1_F DATA FIRST_RESID 2 DATA SEQUENCE TIYNTTLKY 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 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.524 174.700 -0.293 0.000 1.109 2 T CA 0.000 61.968 62.100 -0.219 0.000 1.349 2 T CB 0.000 68.732 68.868 -0.227 0.000 0.612 3 I N 5.093 125.472 120.570 -0.319 0.000 2.509 3 I HA 0.627 4.797 4.170 0.000 0.000 0.293 3 I C -1.007 174.916 176.117 -0.324 0.000 1.020 3 I CA -0.738 60.423 61.300 -0.231 0.000 1.088 3 I CB 1.608 39.550 38.000 -0.096 0.000 1.267 3 I HN 0.598 nan 8.210 nan 0.000 0.430 4 Y N 3.887 124.188 120.300 0.002 0.000 2.387 4 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 4 Y C 0.689 176.589 175.900 0.001 0.000 1.133 4 Y CA -0.540 57.562 58.100 0.002 0.000 1.152 4 Y CB 0.691 39.154 38.460 0.005 0.000 1.215 4 Y HN 0.485 nan 8.280 nan 0.000 0.466 5 N N 0.491 119.283 118.700 0.153 0.000 2.441 5 N HA 0.029 4.770 4.740 0.000 0.000 0.251 5 N C -0.700 174.856 175.510 0.076 0.000 1.242 5 N CA 0.066 53.165 53.050 0.081 0.000 0.898 5 N CB 0.401 38.923 38.487 0.059 0.000 1.100 5 N HN 0.536 nan 8.380 nan 0.000 0.443 6 T N 0.738 115.319 114.554 0.044 0.000 2.814 6 T HA 0.108 4.458 4.350 0.000 0.000 0.297 6 T C 1.282 175.997 174.700 0.025 0.000 0.956 6 T CA -0.104 62.014 62.100 0.030 0.000 1.123 6 T CB 0.512 69.382 68.868 0.005 0.000 0.902 6 T HN 0.669 nan 8.240 nan 0.000 0.528 7 T N 1.523 116.095 114.554 0.029 0.000 3.091 7 T HA 0.447 4.797 4.350 0.000 0.000 0.277 7 T C 0.111 174.828 174.700 0.028 0.000 0.996 7 T CA -0.388 61.727 62.100 0.025 0.000 0.897 7 T CB 0.117 68.999 68.868 0.024 0.000 1.109 7 T HN 0.419 nan 8.240 nan 0.000 0.534 8 L N 1.009 122.252 121.223 0.035 0.000 2.676 8 L HA 0.513 4.853 4.340 0.000 0.000 0.262 8 L C -1.747 175.154 176.870 0.051 0.000 0.932 8 L CA -0.593 54.280 54.840 0.054 0.000 0.932 8 L CB 2.310 44.417 42.059 0.080 0.000 1.355 8 L HN 0.090 nan 8.230 nan 0.000 0.421 9 K N 3.617 124.033 120.400 0.026 0.000 2.267 9 K HA 0.706 5.026 4.320 0.000 0.000 0.246 9 K C -1.494 175.128 176.600 0.037 0.000 0.954 9 K CA -0.571 55.675 56.287 -0.069 0.000 0.824 9 K CB 2.474 34.916 32.500 -0.097 0.000 1.167 9 K HN 0.427 nan 8.250 nan 0.000 0.431 10 Y N 0.000 120.303 120.300 0.005 0.000 2.660 10 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 10 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 10 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758