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 2voy_1_D DATA FIRST_RESID 832 DATA SEQUENCE WLFFRYMAIG GYVGAATVGA AAW 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 832 W HA 0.000 nan 4.660 nan 0.000 0.303 832 W C 0.000 176.614 176.519 0.158 0.000 1.175 832 W CA 0.000 57.386 57.345 0.069 0.000 1.226 832 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 833 L N 2.286 123.677 121.223 0.280 0.000 2.042 833 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 833 L C 2.288 179.207 176.870 0.082 0.000 1.076 833 L CA 2.886 57.801 54.840 0.125 0.000 0.749 833 L CB -1.655 40.502 42.059 0.164 0.000 0.893 833 L HN 0.083 nan 8.230 nan 0.000 0.432 834 F N -0.627 119.352 119.950 0.048 0.000 2.043 834 F HA -0.345 4.182 4.527 -0.000 0.000 0.297 834 F C 2.315 178.100 175.800 -0.024 0.000 1.121 834 F CA 2.165 60.200 58.000 0.058 0.000 1.199 834 F CB -0.603 38.440 39.000 0.071 0.000 0.968 834 F HN 0.197 nan 8.300 nan 0.000 0.478 835 F N 1.362 121.412 119.950 0.165 0.000 2.085 835 F HA -0.310 4.217 4.527 -0.000 0.000 0.299 835 F C 2.540 178.122 175.800 -0.363 0.000 1.096 835 F CA 2.200 60.105 58.000 -0.157 0.000 1.227 835 F CB -0.516 38.162 39.000 -0.536 0.000 0.983 835 F HN -0.112 nan 8.300 nan 0.000 0.482 836 R N -1.141 119.174 120.500 -0.308 0.000 2.088 836 R HA -0.222 4.118 4.340 -0.000 0.000 0.232 836 R C 2.121 178.252 176.300 -0.283 0.000 1.136 836 R CA 2.130 58.016 56.100 -0.356 0.000 0.926 836 R CB -1.078 28.985 30.300 -0.395 0.000 0.837 836 R HN 0.305 nan 8.270 nan 0.000 0.429 837 Y N 0.124 120.339 120.300 -0.142 0.000 2.403 837 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 837 Y C 2.156 177.921 175.900 -0.225 0.000 1.143 837 Y CA 0.893 58.898 58.100 -0.158 0.000 1.257 837 Y CB -0.328 38.039 38.460 -0.155 0.000 0.984 837 Y HN 0.121 nan 8.280 nan 0.000 0.550 838 M N -0.233 119.263 119.600 -0.173 0.000 2.319 838 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 838 M C 1.953 178.123 176.300 -0.216 0.000 1.068 838 M CA 1.597 56.753 55.300 -0.240 0.000 1.118 838 M CB -0.301 32.153 32.600 -0.243 0.000 1.395 838 M HN 0.096 nan 8.290 nan 0.000 0.435 839 A N -0.044 122.626 122.820 -0.250 0.000 1.901 839 A HA 0.111 4.431 4.320 -0.000 0.000 0.210 839 A C 1.829 179.384 177.584 -0.049 0.000 1.208 839 A CA 0.849 52.762 52.037 -0.206 0.000 0.644 839 A CB -0.520 18.303 19.000 -0.295 0.000 0.863 839 A HN 0.451 nan 8.150 nan 0.000 0.454 840 I N 0.772 121.331 120.570 -0.019 0.000 2.208 840 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 840 I C 2.583 178.772 176.117 0.120 0.000 1.097 840 I CA 1.591 62.934 61.300 0.072 0.000 1.363 840 I CB -2.158 35.909 38.000 0.112 0.000 1.051 840 I HN 0.310 nan 8.210 nan 0.000 0.413 841 G N 0.812 109.643 108.800 0.051 0.000 2.404 841 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 841 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 841 G C 1.764 176.669 174.900 0.008 0.000 1.174 841 G CA 0.751 45.861 45.100 0.016 0.000 0.780 841 G HN 0.484 nan 8.290 nan 0.000 0.537 842 G N -0.501 108.295 108.800 -0.008 0.000 2.479 842 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 842 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 842 G C 1.527 176.437 174.900 0.016 0.000 1.115 842 G CA 1.107 46.197 45.100 -0.016 0.000 0.757 842 G HN 0.458 nan 8.290 nan 0.000 0.560 843 Y N 1.363 121.631 120.300 -0.053 0.000 2.153 843 Y HA -0.056 4.494 4.550 -0.000 0.000 0.289 843 Y C 2.831 178.713 175.900 -0.029 0.000 1.119 843 Y CA 1.801 59.878 58.100 -0.039 0.000 1.116 843 Y CB -0.564 37.875 38.460 -0.034 0.000 1.004 843 Y HN 0.098 nan 8.280 nan 0.000 0.501 844 V N -0.300 119.588 119.914 -0.043 0.000 2.392 844 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 844 V C 2.244 178.250 176.094 -0.146 0.000 1.059 844 V CA 2.262 64.493 62.300 -0.114 0.000 1.051 844 V CB -1.717 30.119 31.823 0.022 0.000 0.658 844 V HN 0.471 nan 8.190 nan 0.000 0.455 845 G N -0.184 108.557 108.800 -0.100 0.000 2.442 845 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 845 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 845 G C 1.670 176.507 174.900 -0.105 0.000 1.141 845 G CA 1.374 46.424 45.100 -0.083 0.000 0.763 845 G HN 0.986 nan 8.290 nan 0.000 0.554 846 A N 0.689 123.415 122.820 -0.156 0.000 1.911 846 A HA 0.566 4.886 4.320 -0.000 0.000 0.212 846 A C 2.768 180.230 177.584 -0.202 0.000 1.189 846 A CA 1.541 53.485 52.037 -0.153 0.000 0.639 846 A CB -0.653 18.258 19.000 -0.149 0.000 0.839 846 A HN 0.723 nan 8.150 nan 0.000 0.449 847 A N 0.283 122.889 122.820 -0.356 0.000 1.948 847 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 847 A C 2.434 179.913 177.584 -0.175 0.000 1.177 847 A CA 2.851 54.673 52.037 -0.358 0.000 0.636 847 A CB -1.363 17.299 19.000 -0.563 0.000 0.815 847 A HN 0.701 nan 8.150 nan 0.000 0.449 848 T N -2.916 111.558 114.554 -0.134 0.000 2.706 848 T HA -0.070 4.280 4.350 -0.000 0.000 0.255 848 T C 1.724 176.402 174.700 -0.037 0.000 1.048 848 T CA 1.329 63.390 62.100 -0.065 0.000 1.153 848 T CB -1.069 67.768 68.868 -0.052 0.000 0.865 848 T HN 0.064 nan 8.240 nan 0.000 0.414 849 V N 2.465 122.352 119.914 -0.044 0.000 2.250 849 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 849 V C 3.118 179.211 176.094 -0.001 0.000 1.060 849 V CA 2.265 64.552 62.300 -0.022 0.000 1.030 849 V CB -1.603 30.201 31.823 -0.032 0.000 0.643 849 V HN 0.752 nan 8.190 nan 0.000 0.445 850 G N -0.960 107.830 108.800 -0.017 0.000 2.442 850 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 850 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 850 G C 1.761 176.710 174.900 0.082 0.000 1.141 850 G CA 1.217 46.328 45.100 0.017 0.000 0.763 850 G HN 0.662 nan 8.290 nan 0.000 0.554 851 A N 1.443 124.294 122.820 0.051 0.000 1.859 851 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 851 A C 2.891 180.610 177.584 0.225 0.000 1.198 851 A CA 2.811 54.921 52.037 0.122 0.000 0.629 851 A CB -1.146 17.881 19.000 0.044 0.000 0.830 851 A HN 0.948 nan 8.150 nan 0.000 0.446 852 A N -0.338 122.554 122.820 0.120 0.000 1.892 852 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 852 A C 2.535 180.165 177.584 0.077 0.000 1.188 852 A CA 2.623 54.715 52.037 0.091 0.000 0.631 852 A CB -1.168 17.856 19.000 0.041 0.000 0.822 852 A HN 1.255 nan 8.150 nan 0.000 0.447 853 A N -1.321 121.544 122.820 0.075 0.000 1.972 853 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 853 A C 1.167 178.791 177.584 0.066 0.000 1.169 853 A CA 1.100 53.167 52.037 0.049 0.000 0.635 853 A CB -0.715 18.311 19.000 0.045 0.000 0.810 853 A HN 0.843 nan 8.150 nan 0.000 0.446 854 W N 0.000 121.288 121.300 -0.020 0.000 2.388 854 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 854 W CA 0.000 57.335 57.345 -0.016 0.000 1.226 854 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 854 W HN 0.000 nan 8.180 nan 0.000 0.535