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 1t9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRXTKSIPPI XFPD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 1 G C 0.000 174.942 174.900 0.070 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 5 K N 2.003 122.426 120.400 0.039 0.000 3.277 5 K HA 0.189 4.524 4.320 0.026 0.000 0.280 5 K C -0.985 175.631 176.600 0.027 0.000 1.182 5 K CA -0.060 56.243 56.287 0.026 0.000 1.219 5 K CB -1.257 31.252 32.500 0.014 0.000 1.373 5 K HN 0.453 8.723 8.250 0.033 0.000 0.392 6 S N -0.163 115.558 115.700 0.034 0.000 2.810 6 S HA 0.177 4.660 4.470 0.022 0.000 0.315 6 S C -1.337 173.278 174.600 0.025 0.000 1.138 6 S CA -1.120 57.097 58.200 0.028 0.000 0.889 6 S CB 2.381 65.601 63.200 0.033 0.000 1.236 6 S HN -0.221 7.997 8.310 0.044 0.118 0.548 7 I N -1.049 119.532 120.570 0.019 0.000 2.500 7 I HA 0.290 4.549 4.170 0.016 -0.080 0.286 7 I C -1.876 174.248 176.117 0.011 0.000 1.063 7 I CA -2.813 58.495 61.300 0.014 0.000 1.062 7 I CB 1.263 39.269 38.000 0.011 0.000 1.223 7 I HN 0.071 8.291 8.210 0.017 0.000 0.435 8 P HA 0.426 4.852 4.420 0.010 0.000 0.275 8 P C -2.357 174.953 177.300 0.016 0.000 1.227 8 P CA -1.529 61.576 63.100 0.009 0.000 0.781 8 P CB -0.180 31.521 31.700 0.002 0.000 0.906 9 P HA 0.056 4.635 4.420 0.050 -0.129 0.276 9 P C -1.011 176.315 177.300 0.042 0.000 1.253 9 P CA -0.496 62.628 63.100 0.041 0.000 0.766 9 P CB 0.391 32.115 31.700 0.041 0.000 0.845 13 P HA -0.088 4.367 4.420 0.059 0.000 0.219 13 P C -1.436 175.918 177.300 0.089 0.000 1.146 13 P CA 1.146 64.300 63.100 0.090 0.000 0.808 13 P CB -0.146 31.595 31.700 0.067 0.000 0.779 14 D N 0.000 120.469 120.400 0.114 0.000 6.856 14 D HA 0.000 4.669 4.640 0.049 0.000 0.175 14 D CA 0.000 54.040 54.000 0.066 0.000 0.868 14 D CB 0.000 40.826 40.800 0.043 0.000 0.688 14 D HN 0.000 8.441 8.370 0.175 0.034 0.683