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 3e1k_1_N DATA FIRST_RESID 847 DATA SEQUENCE LFNTTTMDDV YNYI 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 847 L HA 0.000 nan 4.340 nan 0.000 0.249 847 L C 0.000 176.602 176.870 -0.446 0.000 1.165 847 L CA 0.000 54.720 54.840 -0.199 0.000 0.813 847 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 848 F N 2.045 121.987 119.950 -0.013 0.000 2.499 848 F HA 0.446 4.973 4.527 -0.000 0.000 0.333 848 F C 0.146 175.935 175.800 -0.018 0.000 1.138 848 F CA -0.782 57.209 58.000 -0.015 0.000 0.945 848 F CB 1.540 40.531 39.000 -0.016 0.000 1.181 848 F HN 0.304 nan 8.300 nan 0.000 0.435 849 N N 2.002 120.766 118.700 0.106 0.000 2.508 849 N HA 0.201 4.941 4.740 0.000 0.000 0.253 849 N C 0.017 175.567 175.510 0.066 0.000 1.145 849 N CA -0.190 52.894 53.050 0.058 0.000 0.973 849 N CB 0.541 39.036 38.487 0.013 0.000 1.305 849 N HN 0.648 nan 8.380 nan 0.000 0.506 850 T N -1.739 112.855 114.554 0.066 0.000 2.897 850 T HA 0.381 4.731 4.350 0.000 0.000 0.278 850 T C 0.361 175.058 174.700 -0.005 0.000 0.981 850 T CA -0.822 61.298 62.100 0.033 0.000 0.973 850 T CB 0.852 69.733 68.868 0.021 0.000 1.092 850 T HN 0.118 nan 8.240 nan 0.000 0.543 851 T N 2.456 116.997 114.554 -0.023 0.000 2.729 851 T HA 0.412 4.762 4.350 0.000 0.000 0.296 851 T C 0.018 174.687 174.700 -0.051 0.000 0.928 851 T CA -0.277 61.797 62.100 -0.044 0.000 1.045 851 T CB 0.292 69.128 68.868 -0.054 0.000 0.902 851 T HN 0.698 nan 8.240 nan 0.000 0.500 852 T N 4.315 118.836 114.554 -0.053 0.000 2.875 852 T HA 0.214 4.564 4.350 0.000 0.000 0.284 852 T C 1.471 176.114 174.700 -0.094 0.000 0.995 852 T CA -0.798 61.264 62.100 -0.063 0.000 1.060 852 T CB 1.287 70.128 68.868 -0.046 0.000 0.967 852 T HN 0.505 nan 8.240 nan 0.000 0.476 853 M N 2.252 121.768 119.600 -0.139 0.000 2.065 853 M HA -0.124 4.356 4.480 0.000 0.000 0.259 853 M C 1.592 177.730 176.300 -0.270 0.000 1.069 853 M CA 1.867 57.014 55.300 -0.255 0.000 1.110 853 M CB -0.673 31.730 32.600 -0.328 0.000 1.328 853 M HN 0.563 nan 8.290 nan 0.000 0.405 854 D N 0.498 120.796 120.400 -0.171 0.000 2.170 854 D HA -0.199 4.441 4.640 0.000 0.000 0.193 854 D C 1.542 177.853 176.300 0.019 0.000 1.004 854 D CA 1.805 55.768 54.000 -0.060 0.000 0.860 854 D CB -0.475 40.322 40.800 -0.006 0.000 0.931 854 D HN 0.485 nan 8.370 nan 0.000 0.448 855 D N -0.178 120.220 120.400 -0.004 0.000 2.078 855 D HA -0.102 4.538 4.640 0.000 0.000 0.193 855 D C 2.380 178.725 176.300 0.075 0.000 0.990 855 D CA 0.406 54.425 54.000 0.032 0.000 0.827 855 D CB -0.764 40.022 40.800 -0.023 0.000 0.975 855 D HN 0.041 nan 8.370 nan 0.000 0.451 856 V N 0.899 120.818 119.914 0.009 0.000 2.311 856 V HA -0.315 3.805 4.120 0.000 0.000 0.256 856 V C 2.285 178.507 176.094 0.214 0.000 1.077 856 V CA 1.622 63.952 62.300 0.051 0.000 1.067 856 V CB -0.619 31.180 31.823 -0.039 0.000 0.659 856 V HN 0.220 nan 8.190 nan 0.000 0.451 857 Y N 0.728 121.059 120.300 0.051 0.000 2.274 857 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 857 Y C 2.526 178.467 175.900 0.068 0.000 1.145 857 Y CA 0.973 59.103 58.100 0.051 0.000 1.203 857 Y CB -0.866 37.614 38.460 0.034 0.000 0.984 857 Y HN 0.451 nan 8.280 nan 0.000 0.533 858 N N -1.207 117.651 118.700 0.263 0.000 2.135 858 N HA -0.198 4.542 4.740 0.000 0.000 0.186 858 N C 1.758 177.384 175.510 0.192 0.000 1.027 858 N CA 1.181 54.347 53.050 0.194 0.000 0.849 858 N CB -0.760 37.837 38.487 0.183 0.000 1.002 858 N HN 0.305 nan 8.380 nan 0.000 0.425 859 Y N 1.145 121.484 120.300 0.065 0.000 2.314 859 Y HA 0.146 4.696 4.550 0.000 0.000 0.293 859 Y C 1.597 177.525 175.900 0.046 0.000 1.129 859 Y CA 0.547 58.675 58.100 0.046 0.000 1.201 859 Y CB 0.170 38.654 38.460 0.040 0.000 0.999 859 Y HN -0.003 nan 8.280 nan 0.000 0.541 860 I N 0.000 120.695 120.570 0.208 0.000 2.984 860 I HA 0.000 4.170 4.170 0.000 0.000 0.288 860 I CA 0.000 61.379 61.300 0.132 0.000 1.566 860 I CB 0.000 38.096 38.000 0.159 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494