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_D 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 0.000 176.690 176.870 -0.300 0.000 1.165 847 L CA 0.000 54.616 54.840 -0.373 0.000 0.813 847 L CB 0.000 41.973 42.059 -0.144 0.000 0.961 848 F N 2.329 122.272 119.950 -0.012 0.000 2.402 848 F HA 0.402 4.930 4.527 0.001 0.000 0.355 848 F C 0.556 176.346 175.800 -0.017 0.000 1.123 848 F CA -0.697 57.294 58.000 -0.014 0.000 1.021 848 F CB 1.556 40.547 39.000 -0.015 0.000 1.160 848 F HN 0.414 nan 8.300 nan 0.000 0.451 849 N N 2.581 121.381 118.700 0.168 0.000 2.508 849 N HA 0.128 4.868 4.740 0.001 0.000 0.253 849 N C -0.194 175.348 175.510 0.054 0.000 1.145 849 N CA -0.185 52.913 53.050 0.078 0.000 0.973 849 N CB 0.586 39.100 38.487 0.046 0.000 1.305 849 N HN 0.636 nan 8.380 nan 0.000 0.506 850 T N -1.091 113.491 114.554 0.047 0.000 2.893 850 T HA 0.386 4.736 4.350 0.001 0.000 0.279 850 T C 0.300 174.990 174.700 -0.017 0.000 0.991 850 T CA -0.780 61.323 62.100 0.004 0.000 0.950 850 T CB 1.173 70.042 68.868 0.002 0.000 1.223 850 T HN 0.031 nan 8.240 nan 0.000 0.585 851 T N 1.977 116.509 114.554 -0.037 0.000 2.767 851 T HA 0.492 4.842 4.350 0.001 0.000 0.288 851 T C -0.104 174.566 174.700 -0.050 0.000 0.963 851 T CA -0.342 61.729 62.100 -0.050 0.000 1.019 851 T CB 0.845 69.675 68.868 -0.063 0.000 0.923 851 T HN 0.693 nan 8.240 nan 0.000 0.468 852 T N 3.526 118.050 114.554 -0.051 0.000 2.902 852 T HA 0.234 4.584 4.350 0.001 0.000 0.283 852 T C 1.480 176.123 174.700 -0.094 0.000 1.009 852 T CA -0.711 61.352 62.100 -0.061 0.000 1.051 852 T CB 1.270 70.111 68.868 -0.045 0.000 0.999 852 T HN 0.619 nan 8.240 nan 0.000 0.474 853 M N 2.261 121.776 119.600 -0.143 0.000 2.117 853 M HA -0.094 4.387 4.480 0.001 0.000 0.262 853 M C 1.579 177.693 176.300 -0.311 0.000 1.065 853 M CA 1.909 57.053 55.300 -0.260 0.000 1.114 853 M CB -0.429 31.981 32.600 -0.317 0.000 1.361 853 M HN 0.523 nan 8.290 nan 0.000 0.408 854 D N 0.714 120.993 120.400 -0.200 0.000 2.133 854 D HA -0.196 4.445 4.640 0.001 0.000 0.192 854 D C 1.487 177.790 176.300 0.005 0.000 1.001 854 D CA 1.852 55.796 54.000 -0.093 0.000 0.844 854 D CB -0.460 40.323 40.800 -0.027 0.000 0.944 854 D HN 0.488 nan 8.370 nan 0.000 0.447 855 D N 0.001 120.398 120.400 -0.003 0.000 2.095 855 D HA -0.128 4.513 4.640 0.001 0.000 0.192 855 D C 2.419 178.773 176.300 0.091 0.000 0.990 855 D CA 0.819 54.846 54.000 0.045 0.000 0.836 855 D CB -0.843 39.953 40.800 -0.007 0.000 0.979 855 D HN 0.024 nan 8.370 nan 0.000 0.447 856 V N 0.773 120.703 119.914 0.026 0.000 2.295 856 V HA -0.350 3.770 4.120 0.001 0.000 0.262 856 V C 2.359 178.598 176.094 0.241 0.000 1.098 856 V CA 1.939 64.282 62.300 0.073 0.000 1.095 856 V CB -0.815 30.997 31.823 -0.019 0.000 0.704 856 V HN 0.222 nan 8.190 nan 0.000 0.454 857 Y N 0.805 121.138 120.300 0.055 0.000 2.274 857 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 857 Y C 2.543 178.484 175.900 0.068 0.000 1.145 857 Y CA 1.022 59.153 58.100 0.052 0.000 1.203 857 Y CB -0.890 37.591 38.460 0.036 0.000 0.984 857 Y HN 0.440 nan 8.280 nan 0.000 0.533 858 N N -1.001 117.856 118.700 0.262 0.000 2.080 858 N HA -0.209 4.531 4.740 0.001 0.000 0.189 858 N C 1.774 177.388 175.510 0.174 0.000 1.036 858 N CA 1.324 54.486 53.050 0.186 0.000 0.846 858 N CB -0.955 37.638 38.487 0.176 0.000 1.015 858 N HN 0.303 nan 8.380 nan 0.000 0.423 859 Y N 0.893 121.230 120.300 0.061 0.000 2.497 859 Y HA 0.153 4.703 4.550 -0.000 0.000 0.292 859 Y C 1.425 177.350 175.900 0.042 0.000 1.137 859 Y CA 0.519 58.644 58.100 0.042 0.000 1.285 859 Y CB 0.148 38.631 38.460 0.037 0.000 0.991 859 Y HN 0.032 nan 8.280 nan 0.000 0.556 860 I N 0.000 120.690 120.570 0.200 0.000 2.984 860 I HA 0.000 4.170 4.170 0.001 0.000 0.288 860 I CA 0.000 61.375 61.300 0.125 0.000 1.566 860 I CB 0.000 38.090 38.000 0.150 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494