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 2g1t_1_F DATA FIRST_RESID 104 DATA SEQUENCE EEIFGEFEAK 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.613 176.600 0.021 0.000 1.382 104 E CA 0.000 56.407 56.400 0.012 0.000 0.976 104 E CB 0.000 29.703 29.700 0.004 0.000 0.812 105 E N 0.778 120.996 120.200 0.030 0.000 2.360 105 E HA 0.304 4.654 4.350 0.000 0.000 0.269 105 E C 0.384 177.004 176.600 0.034 0.000 1.022 105 E CA 0.223 56.656 56.400 0.055 0.000 0.887 105 E CB 0.164 29.904 29.700 0.067 0.000 0.990 105 E HN 0.468 nan 8.360 nan 0.000 0.426 106 I N 0.098 120.700 120.570 0.053 0.000 2.731 106 I HA 0.110 4.280 4.170 0.000 0.000 0.260 106 I C 0.149 176.140 176.117 -0.210 0.000 1.138 106 I CA 0.163 61.411 61.300 -0.086 0.000 1.461 106 I CB 0.231 38.162 38.000 -0.114 0.000 1.128 106 I HN 0.506 nan 8.210 nan 0.000 0.438 107 F N 0.755 120.709 119.950 0.006 0.000 2.397 107 F HA 0.611 5.138 4.527 0.000 0.000 0.331 107 F C 0.701 176.513 175.800 0.020 0.000 1.090 107 F CA -0.492 57.515 58.000 0.012 0.000 1.065 107 F CB 1.467 40.475 39.000 0.014 0.000 1.184 107 F HN -0.177 nan 8.300 nan 0.000 0.499 108 G N 1.206 110.126 108.800 0.201 0.000 2.703 108 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 108 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 108 G C -1.913 173.085 174.900 0.163 0.000 1.451 108 G CA -1.006 44.183 45.100 0.148 0.000 0.869 108 G HN 0.496 nan 8.290 nan 0.000 0.516 109 E N -0.060 120.228 120.200 0.147 0.000 2.277 109 E HA 0.675 5.025 4.350 0.000 0.000 0.274 109 E C -1.627 175.098 176.600 0.208 0.000 1.022 109 E CA -0.689 55.800 56.400 0.148 0.000 0.853 109 E CB 2.671 32.425 29.700 0.090 0.000 1.086 109 E HN 0.283 nan 8.360 nan 0.000 0.397 110 F N 0.601 120.567 119.950 0.027 0.000 2.581 110 F HA 0.334 4.861 4.527 0.000 0.000 0.311 110 F C -1.312 174.496 175.800 0.014 0.000 1.113 110 F CA -0.782 57.228 58.000 0.017 0.000 0.935 110 F CB 2.197 41.203 39.000 0.011 0.000 1.232 110 F HN 0.590 nan 8.300 nan 0.000 0.445 111 E N 4.499 124.083 120.200 -1.027 0.000 2.246 111 E HA 0.691 5.041 4.350 0.000 0.000 0.266 111 E C -1.446 174.467 176.600 -1.146 0.000 0.880 111 E CA -0.999 54.947 56.400 -0.756 0.000 0.762 111 E CB 1.804 31.287 29.700 -0.362 0.000 1.180 111 E HN 0.894 nan 8.360 nan 0.000 0.416 112 A N 3.130 125.539 122.820 -0.685 0.000 2.425 112 A HA 0.533 4.853 4.320 0.000 0.000 0.249 112 A C 0.448 177.925 177.584 -0.179 0.000 1.084 112 A CA 0.182 52.036 52.037 -0.304 0.000 0.781 112 A CB 0.545 19.573 19.000 0.048 0.000 1.019 112 A HN 0.779 nan 8.150 nan 0.000 0.490 113 K N 0.000 120.350 120.400 -0.083 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 113 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543