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 2a6i_1_P DATA FIRST_RESID 2 DATA SEQUENCE SIPTHTSPL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 I N 1.628 122.201 120.570 0.006 0.000 3.264 3 I HA 0.464 4.634 4.170 0.000 0.000 0.227 3 I C -1.220 174.903 176.117 0.010 0.000 1.290 3 I CA -0.840 60.464 61.300 0.006 0.000 0.734 3 I CB -0.492 37.512 38.000 0.006 0.000 1.745 3 I HN 0.028 nan 8.210 nan 0.000 0.908 4 P HA 0.167 nan 4.420 nan 0.000 0.173 4 P C -0.389 176.934 177.300 0.039 0.000 0.930 4 P CA 1.756 64.866 63.100 0.017 0.000 0.917 4 P CB 0.268 31.970 31.700 0.003 0.000 0.756 5 T N -0.797 113.776 114.554 0.032 0.000 2.760 5 T HA -0.061 4.289 4.350 0.000 0.000 0.485 5 T C -0.421 174.401 174.700 0.203 0.000 0.803 5 T CA 0.188 62.349 62.100 0.100 0.000 2.566 5 T CB -2.726 66.235 68.868 0.155 0.000 1.736 5 T HN 0.835 nan 8.240 nan 0.000 0.624 6 H N -0.570 118.500 119.070 -0.000 0.000 3.211 6 H HA -0.151 4.405 4.556 -0.000 0.000 0.166 6 H C 0.621 175.949 175.328 -0.000 0.000 1.031 6 H CA 0.353 56.401 56.048 -0.000 0.000 1.291 6 H CB -1.605 28.157 29.762 -0.000 0.000 1.862 6 H HN 1.608 nan 8.280 nan 0.000 0.307 7 T N 0.470 115.107 114.554 0.138 0.000 2.773 7 T HA -0.051 4.299 4.350 0.000 0.000 0.474 7 T C 0.328 175.043 174.700 0.024 0.000 0.782 7 T CA 1.763 63.904 62.100 0.069 0.000 2.454 7 T CB -0.699 68.206 68.868 0.061 0.000 1.629 7 T HN 0.762 nan 8.240 nan 0.000 0.500 8 S N 1.645 117.343 115.700 -0.003 0.000 3.003 8 S HA 0.923 5.393 4.470 0.000 0.000 0.313 8 S C -2.920 171.664 174.600 -0.027 0.000 1.230 8 S CA -0.089 58.098 58.200 -0.023 0.000 0.977 8 S CB 1.656 64.825 63.200 -0.051 0.000 1.340 8 S HN 0.790 nan 8.310 nan 0.000 0.608 9 P HA 0.539 nan 4.420 nan 0.000 0.407 9 P C -2.388 174.896 177.300 -0.027 0.000 1.237 9 P CA -0.493 62.590 63.100 -0.028 0.000 1.574 9 P CB 0.852 32.542 31.700 -0.016 0.000 3.397 10 L N 0.000 121.209 121.223 -0.024 0.000 2.949 10 L HA 0.000 4.340 4.340 0.000 0.000 0.249 10 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 10 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502