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_J 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 0.000 176.575 176.870 -0.492 0.000 1.165 847 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 847 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 848 F N 2.019 121.962 119.950 -0.012 0.000 2.477 848 F HA 0.460 4.987 4.527 0.000 0.000 0.335 848 F C 0.140 175.930 175.800 -0.018 0.000 1.130 848 F CA -0.790 57.201 58.000 -0.015 0.000 0.948 848 F CB 1.598 40.589 39.000 -0.015 0.000 1.154 848 F HN 0.298 nan 8.300 nan 0.000 0.439 849 N N 1.833 120.597 118.700 0.108 0.000 2.602 849 N HA 0.266 5.006 4.740 0.000 0.000 0.238 849 N C -0.220 175.329 175.510 0.066 0.000 1.084 849 N CA -0.270 52.815 53.050 0.058 0.000 0.952 849 N CB 0.678 39.174 38.487 0.014 0.000 1.244 849 N HN 0.655 nan 8.380 nan 0.000 0.512 850 T N -1.800 112.793 114.554 0.064 0.000 2.923 850 T HA 0.396 4.746 4.350 0.000 0.000 0.281 850 T C 0.303 175.000 174.700 -0.005 0.000 0.995 850 T CA -0.870 61.249 62.100 0.033 0.000 0.985 850 T CB 0.906 69.785 68.868 0.018 0.000 1.114 850 T HN 0.124 nan 8.240 nan 0.000 0.548 851 T N 2.627 117.166 114.554 -0.025 0.000 2.752 851 T HA 0.361 4.711 4.350 0.000 0.000 0.295 851 T C 0.132 174.798 174.700 -0.056 0.000 0.923 851 T CA -0.214 61.857 62.100 -0.048 0.000 1.112 851 T CB 0.083 68.915 68.868 -0.061 0.000 0.884 851 T HN 0.682 nan 8.240 nan 0.000 0.525 852 T N 4.486 119.005 114.554 -0.058 0.000 2.875 852 T HA 0.205 4.555 4.350 0.000 0.000 0.284 852 T C 1.450 176.089 174.700 -0.101 0.000 0.995 852 T CA -0.820 61.240 62.100 -0.066 0.000 1.060 852 T CB 1.240 70.081 68.868 -0.046 0.000 0.967 852 T HN 0.492 nan 8.240 nan 0.000 0.476 853 M N 2.368 121.881 119.600 -0.145 0.000 2.073 853 M HA -0.125 4.355 4.480 0.000 0.000 0.258 853 M C 1.616 177.751 176.300 -0.276 0.000 1.070 853 M CA 1.822 56.961 55.300 -0.268 0.000 1.103 853 M CB -0.777 31.630 32.600 -0.321 0.000 1.321 853 M HN 0.580 nan 8.290 nan 0.000 0.405 854 D N 0.524 120.830 120.400 -0.157 0.000 2.192 854 D HA -0.214 4.426 4.640 0.000 0.000 0.189 854 D C 1.543 177.855 176.300 0.020 0.000 1.007 854 D CA 1.997 55.977 54.000 -0.034 0.000 0.859 854 D CB -0.591 40.219 40.800 0.016 0.000 0.936 854 D HN 0.464 nan 8.370 nan 0.000 0.447 855 D N 0.012 120.407 120.400 -0.010 0.000 2.103 855 D HA -0.134 4.506 4.640 0.000 0.000 0.190 855 D C 2.322 178.649 176.300 0.044 0.000 0.997 855 D CA 0.586 54.594 54.000 0.013 0.000 0.833 855 D CB -0.798 39.976 40.800 -0.044 0.000 0.961 855 D HN 0.061 nan 8.370 nan 0.000 0.447 856 V N 0.537 120.434 119.914 -0.027 0.000 2.363 856 V HA -0.307 3.813 4.120 0.000 0.000 0.254 856 V C 2.185 178.376 176.094 0.162 0.000 1.074 856 V CA 1.579 63.882 62.300 0.004 0.000 1.069 856 V CB -0.587 31.184 31.823 -0.087 0.000 0.659 856 V HN 0.228 nan 8.190 nan 0.000 0.455 857 Y N 0.643 120.972 120.300 0.047 0.000 2.293 857 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 857 Y C 2.490 178.430 175.900 0.067 0.000 1.137 857 Y CA 0.803 58.932 58.100 0.049 0.000 1.202 857 Y CB -0.776 37.704 38.460 0.032 0.000 0.990 857 Y HN 0.439 nan 8.280 nan 0.000 0.537 858 N N -1.035 117.822 118.700 0.262 0.000 2.062 858 N HA -0.214 4.526 4.740 0.000 0.000 0.191 858 N C 1.815 177.453 175.510 0.214 0.000 1.042 858 N CA 1.297 54.466 53.050 0.199 0.000 0.845 858 N CB -0.941 37.653 38.487 0.177 0.000 1.024 858 N HN 0.249 nan 8.380 nan 0.000 0.424 859 Y N 1.775 122.113 120.300 0.063 0.000 2.053 859 Y HA -0.035 4.515 4.550 0.000 0.000 0.277 859 Y C 1.856 177.786 175.900 0.051 0.000 1.159 859 Y CA 0.863 58.991 58.100 0.047 0.000 1.125 859 Y CB -0.465 38.019 38.460 0.040 0.000 0.969 859 Y HN 0.016 nan 8.280 nan 0.000 0.492 860 I N 0.000 120.707 120.570 0.228 0.000 2.984 860 I HA 0.000 4.170 4.170 0.000 0.000 0.288 860 I CA 0.000 61.388 61.300 0.146 0.000 1.566 860 I CB 0.000 38.103 38.000 0.171 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494