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_H 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 0.000 176.527 176.870 -0.572 0.000 1.165 847 L CA 0.000 54.623 54.840 -0.362 0.000 0.813 847 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 848 F N 2.007 121.950 119.950 -0.012 0.000 2.427 848 F HA 0.462 4.989 4.527 -0.000 0.000 0.348 848 F C 0.196 175.986 175.800 -0.017 0.000 1.125 848 F CA -0.691 57.301 58.000 -0.014 0.000 0.989 848 F CB 1.425 40.416 39.000 -0.015 0.000 1.165 848 F HN 0.306 nan 8.300 nan 0.000 0.442 849 N N 2.002 120.772 118.700 0.117 0.000 2.555 849 N HA 0.211 4.951 4.740 -0.000 0.000 0.244 849 N C 0.023 175.575 175.510 0.070 0.000 1.114 849 N CA -0.267 52.822 53.050 0.065 0.000 0.963 849 N CB 0.654 39.155 38.487 0.024 0.000 1.276 849 N HN 0.649 nan 8.380 nan 0.000 0.510 850 T N -1.657 112.938 114.554 0.067 0.000 2.849 850 T HA 0.406 4.756 4.350 -0.000 0.000 0.276 850 T C 0.391 175.090 174.700 -0.003 0.000 0.971 850 T CA -0.732 61.386 62.100 0.030 0.000 0.949 850 T CB 0.753 69.628 68.868 0.012 0.000 1.093 850 T HN 0.122 nan 8.240 nan 0.000 0.545 851 T N 1.930 116.470 114.554 -0.022 0.000 2.771 851 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 851 T C -0.085 174.588 174.700 -0.046 0.000 0.954 851 T CA -0.305 61.770 62.100 -0.041 0.000 1.045 851 T CB 0.817 69.654 68.868 -0.052 0.000 0.917 851 T HN 0.691 nan 8.240 nan 0.000 0.484 852 T N 3.329 117.854 114.554 -0.049 0.000 2.859 852 T HA 0.266 4.616 4.350 -0.000 0.000 0.281 852 T C 1.415 176.061 174.700 -0.091 0.000 1.005 852 T CA -0.714 61.350 62.100 -0.061 0.000 1.025 852 T CB 1.410 70.251 68.868 -0.044 0.000 0.977 852 T HN 0.634 nan 8.240 nan 0.000 0.458 853 M N 2.361 121.874 119.600 -0.144 0.000 2.117 853 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 853 M C 1.612 177.733 176.300 -0.298 0.000 1.065 853 M CA 1.937 57.078 55.300 -0.265 0.000 1.114 853 M CB -0.307 32.089 32.600 -0.340 0.000 1.361 853 M HN 0.536 nan 8.290 nan 0.000 0.408 854 D N 0.761 121.050 120.400 -0.186 0.000 2.133 854 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 854 D C 1.486 177.801 176.300 0.025 0.000 1.001 854 D CA 1.894 55.853 54.000 -0.068 0.000 0.844 854 D CB -0.514 40.280 40.800 -0.010 0.000 0.944 854 D HN 0.494 nan 8.370 nan 0.000 0.447 855 D N 0.351 120.756 120.400 0.009 0.000 2.095 855 D HA -0.137 4.503 4.640 -0.000 0.000 0.192 855 D C 2.435 178.799 176.300 0.106 0.000 0.990 855 D CA 0.682 54.715 54.000 0.054 0.000 0.836 855 D CB -0.920 39.881 40.800 0.002 0.000 0.979 855 D HN 0.036 nan 8.370 nan 0.000 0.447 856 V N 0.741 120.680 119.914 0.042 0.000 2.277 856 V HA -0.359 3.761 4.120 -0.000 0.000 0.261 856 V C 2.397 178.643 176.094 0.254 0.000 1.091 856 V CA 2.058 64.411 62.300 0.088 0.000 1.090 856 V CB -0.805 31.015 31.823 -0.004 0.000 0.704 856 V HN 0.208 nan 8.190 nan 0.000 0.455 857 Y N 0.779 121.112 120.300 0.056 0.000 2.256 857 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 857 Y C 2.545 178.485 175.900 0.066 0.000 1.155 857 Y CA 1.244 59.375 58.100 0.052 0.000 1.203 857 Y CB -0.858 37.623 38.460 0.035 0.000 0.980 857 Y HN 0.456 nan 8.280 nan 0.000 0.530 858 N N -1.456 117.398 118.700 0.257 0.000 2.207 858 N HA -0.183 4.557 4.740 -0.000 0.000 0.182 858 N C 1.666 177.274 175.510 0.165 0.000 1.020 858 N CA 1.028 54.184 53.050 0.176 0.000 0.858 858 N CB -0.676 37.913 38.487 0.170 0.000 0.991 858 N HN 0.323 nan 8.380 nan 0.000 0.427 859 Y N 0.878 121.215 120.300 0.062 0.000 2.439 859 Y HA 0.198 4.748 4.550 -0.000 0.000 0.292 859 Y C 1.329 177.255 175.900 0.042 0.000 1.130 859 Y CA 0.501 58.627 58.100 0.044 0.000 1.254 859 Y CB 0.270 38.754 38.460 0.040 0.000 1.000 859 Y HN -0.019 nan 8.280 nan 0.000 0.554 860 I N 0.000 120.683 120.570 0.189 0.000 2.984 860 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 860 I CA 0.000 61.370 61.300 0.117 0.000 1.566 860 I CB 0.000 38.089 38.000 0.148 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494