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 2ggm_1_D DATA FIRST_RESID 847 DATA SEQUENCE NWKLLAKGLL IRERLKR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 847 N C 0.000 175.426 175.510 -0.139 0.000 1.280 847 N CA 0.000 52.972 53.050 -0.131 0.000 0.885 847 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 848 W N 2.686 123.986 121.300 -0.000 0.000 2.378 848 W HA 0.086 4.746 4.660 -0.000 0.000 0.313 848 W C 2.431 178.950 176.519 -0.000 0.000 1.197 848 W CA 1.217 58.562 57.345 -0.000 0.000 1.304 848 W CB 0.036 29.496 29.460 -0.000 0.000 1.148 848 W HN 0.626 nan 8.180 nan 0.000 0.494 849 K N 0.271 120.805 120.400 0.224 0.000 2.032 849 K HA -0.249 4.072 4.320 0.001 0.000 0.209 849 K C 2.012 178.656 176.600 0.074 0.000 1.048 849 K CA 1.758 58.120 56.287 0.124 0.000 0.927 849 K CB -0.601 31.955 32.500 0.093 0.000 0.712 849 K HN 0.059 nan 8.250 nan 0.000 0.441 850 L N 1.320 122.570 121.223 0.044 0.000 1.970 850 L HA -0.209 4.131 4.340 0.001 0.000 0.212 850 L C 2.028 178.905 176.870 0.011 0.000 1.071 850 L CA 1.626 56.475 54.840 0.014 0.000 0.751 850 L CB -0.399 41.653 42.059 -0.010 0.000 0.889 850 L HN 0.229 nan 8.230 nan 0.000 0.432 851 L N -0.664 120.555 121.223 -0.005 0.000 2.043 851 L HA -0.264 4.077 4.340 0.001 0.000 0.212 851 L C 2.691 179.583 176.870 0.037 0.000 1.075 851 L CA 1.412 56.248 54.840 -0.008 0.000 0.752 851 L CB -1.153 40.867 42.059 -0.065 0.000 0.891 851 L HN 0.475 nan 8.230 nan 0.000 0.432 852 A N 0.170 123.037 122.820 0.079 0.000 1.841 852 A HA -0.198 4.123 4.320 0.001 0.000 0.214 852 A C 2.312 179.926 177.584 0.050 0.000 1.195 852 A CA 1.531 53.617 52.037 0.082 0.000 0.611 852 A CB -0.411 18.655 19.000 0.110 0.000 0.835 852 A HN 0.275 nan 8.150 nan 0.000 0.443 853 K N -0.711 119.715 120.400 0.044 0.000 2.077 853 K HA -0.210 4.110 4.320 0.001 0.000 0.213 853 K C 2.094 178.707 176.600 0.021 0.000 1.051 853 K CA 1.396 57.701 56.287 0.029 0.000 0.929 853 K CB -0.666 31.849 32.500 0.025 0.000 0.715 853 K HN 0.503 nan 8.250 nan 0.000 0.451 854 G N 1.705 110.516 108.800 0.018 0.000 2.514 854 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 854 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 854 G C 1.525 176.433 174.900 0.012 0.000 1.198 854 G CA 0.950 46.057 45.100 0.011 0.000 0.780 854 G HN 0.135 nan 8.290 nan 0.000 0.565 855 L N -0.149 121.084 121.223 0.018 0.000 2.042 855 L HA -0.078 4.262 4.340 0.001 0.000 0.210 855 L C 2.997 179.878 176.870 0.019 0.000 1.076 855 L CA 0.725 55.577 54.840 0.020 0.000 0.749 855 L CB -0.436 41.641 42.059 0.030 0.000 0.893 855 L HN 0.208 nan 8.230 nan 0.000 0.432 856 L N -0.641 120.595 121.223 0.021 0.000 2.027 856 L HA -0.225 4.116 4.340 0.001 0.000 0.206 856 L C 2.500 179.378 176.870 0.014 0.000 1.074 856 L CA 1.279 56.130 54.840 0.018 0.000 0.745 856 L CB -0.332 41.739 42.059 0.021 0.000 0.898 856 L HN 0.177 nan 8.230 nan 0.000 0.433 857 I N -0.466 120.112 120.570 0.013 0.000 2.208 857 I HA -0.309 3.862 4.170 0.001 0.000 0.245 857 I C 2.652 178.774 176.117 0.008 0.000 1.097 857 I CA 1.157 62.463 61.300 0.009 0.000 1.363 857 I CB -0.314 37.691 38.000 0.008 0.000 1.051 857 I HN 0.210 nan 8.210 nan 0.000 0.413 858 R N 0.621 121.126 120.500 0.008 0.000 2.377 858 R HA -0.137 4.203 4.340 0.001 0.000 0.207 858 R C 1.254 177.558 176.300 0.006 0.000 1.075 858 R CA 1.067 57.170 56.100 0.006 0.000 1.035 858 R CB 0.072 30.375 30.300 0.006 0.000 0.857 858 R HN 0.472 nan 8.270 nan 0.000 0.475 859 E N -0.785 119.419 120.200 0.007 0.000 2.502 859 E HA 0.045 4.396 4.350 0.001 0.000 0.206 859 E C 1.017 177.621 176.600 0.007 0.000 0.821 859 E CA -0.071 56.333 56.400 0.007 0.000 1.354 859 E CB 0.415 30.121 29.700 0.009 0.000 1.336 859 E HN 0.227 nan 8.360 nan 0.000 0.675 860 R N 0.742 121.246 120.500 0.007 0.000 2.366 860 R HA 0.004 4.345 4.340 0.001 0.000 0.201 860 R C 1.358 177.661 176.300 0.005 0.000 1.057 860 R CA 0.472 56.576 56.100 0.006 0.000 1.086 860 R CB 0.131 30.435 30.300 0.006 0.000 0.914 860 R HN 0.020 nan 8.270 nan 0.000 0.476 861 L N -1.054 120.172 121.223 0.005 0.000 3.099 861 L HA 0.162 4.503 4.340 0.001 0.000 0.165 861 L C 1.572 178.444 176.870 0.003 0.000 1.151 861 L CA 0.794 55.636 54.840 0.004 0.000 0.878 861 L CB -0.473 41.588 42.059 0.004 0.000 1.615 861 L HN -0.223 nan 8.230 nan 0.000 0.545 862 K N 0.192 120.594 120.400 0.003 0.000 2.218 862 K HA -0.114 4.207 4.320 0.001 0.000 0.205 862 K C 0.894 177.496 176.600 0.003 0.000 1.046 862 K CA 0.952 57.240 56.287 0.003 0.000 0.933 862 K CB 0.090 32.592 32.500 0.003 0.000 0.728 862 K HN 0.153 nan 8.250 nan 0.000 0.454 863 R N 0.000 120.502 120.500 0.004 0.000 0.000 863 R HA 0.000 4.340 4.340 0.001 0.000 0.000 863 R CA 0.000 56.102 56.100 0.004 0.000 0.000 863 R CB 0.000 30.302 30.300 0.004 0.000 0.000 863 R HN 0.000 nan 8.270 nan 0.000 0.000