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 1orx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcGETcVGGT cNTPGcTcSW PVcT 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 1 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 1 V C 0.000 176.085 176.094 -0.016 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 c N 2.578 121.167 118.600 -0.018 0.000 2.468 2 c HA 0.027 4.587 4.570 -0.016 0.000 0.277 2 c C 1.492 175.567 174.090 -0.024 0.000 1.400 2 c CA 0.736 57.054 56.329 -0.019 0.000 1.770 2 c CB -0.570 41.928 42.510 -0.020 0.000 1.905 2 c HN 0.282 8.500 8.230 -0.019 0.000 0.519 3 G N 0.557 109.340 108.800 -0.029 0.000 2.203 3 G HA2 -0.451 3.487 3.960 -0.037 0.000 0.263 3 G HA3 -0.451 3.492 3.960 -0.029 0.000 0.263 3 G C -1.191 173.684 174.900 -0.042 0.000 1.012 3 G CA 0.299 45.378 45.100 -0.034 0.000 0.749 3 G HN 0.302 8.532 8.290 -0.029 0.042 0.512 4 E N -0.340 119.833 120.200 -0.046 0.000 2.244 4 E HA 0.346 4.665 4.350 -0.052 0.000 0.266 4 E C -1.482 175.072 176.600 -0.077 0.000 0.914 4 E CA -2.204 54.165 56.400 -0.053 0.000 0.794 4 E CB 2.266 31.942 29.700 -0.040 0.000 1.210 4 E HN -0.280 8.015 8.360 -0.043 0.039 0.414 5 T N -0.635 113.863 114.554 -0.093 0.000 2.855 5 T HA 0.314 4.600 4.350 -0.166 -0.036 0.281 5 T C -0.284 174.343 174.700 -0.121 0.000 1.007 5 T CA -1.432 60.582 62.100 -0.143 0.000 1.009 5 T CB 2.019 70.777 68.868 -0.183 0.000 0.983 5 T HN 0.217 8.410 8.240 -0.078 0.000 0.455 6 c N 2.887 121.401 118.600 -0.144 0.000 2.513 6 c HA 0.544 5.227 4.570 -0.049 -0.142 0.281 6 c C 1.113 175.163 174.090 -0.067 0.000 1.501 6 c CA -2.671 53.614 56.329 -0.074 0.000 1.749 6 c CB -1.310 41.184 42.510 -0.026 0.000 2.955 6 c HN 0.240 8.327 8.230 -0.206 0.019 0.532 7 V N 2.776 122.602 119.914 -0.146 0.000 2.688 7 V HA -0.287 3.805 4.120 -0.190 -0.086 0.256 7 V C 1.786 177.962 176.094 0.137 0.000 1.084 7 V CA 2.277 64.538 62.300 -0.065 0.000 1.103 7 V CB -0.422 31.347 31.823 -0.091 0.000 0.688 7 V HN 0.000 8.009 8.190 -0.176 0.076 0.480 8 G N -4.484 104.357 108.800 0.068 0.000 3.523 8 G HA2 0.118 4.138 3.960 0.101 0.000 0.270 8 G HA3 0.118 4.107 3.960 0.049 0.000 0.270 8 G C 0.140 175.084 174.900 0.073 0.000 1.134 8 G CA -0.884 44.262 45.100 0.076 0.000 0.825 8 G HN -0.083 8.166 8.290 0.019 0.052 0.534 9 G N 0.775 109.635 108.800 0.099 0.000 2.305 9 G HA2 -0.420 3.631 3.960 0.105 0.000 0.287 9 G HA3 -0.420 3.589 3.960 0.082 0.000 0.287 9 G C -1.730 173.199 174.900 0.048 0.000 1.036 9 G CA 0.790 45.940 45.100 0.085 0.000 0.887 9 G HN 0.156 8.342 8.290 0.131 0.182 0.505 10 T N -4.619 109.954 114.554 0.031 0.000 2.982 10 T HA 0.105 4.465 4.350 0.018 0.000 0.321 10 T C -1.846 172.856 174.700 0.003 0.000 1.229 10 T CA -1.501 60.609 62.100 0.016 0.000 1.044 10 T CB 2.600 71.476 68.868 0.014 0.000 1.184 10 T HN -0.670 7.574 8.240 0.028 0.013 0.477 11 c N 2.860 121.460 118.600 0.001 0.000 2.498 11 c HA 0.312 5.000 4.570 -0.014 -0.127 0.316 11 c C 0.098 174.185 174.090 -0.005 0.000 1.209 11 c CA -0.969 55.355 56.329 -0.007 0.000 1.518 11 c CB 3.077 45.583 42.510 -0.007 0.000 2.147 11 c HN 0.499 8.732 8.230 0.005 0.000 0.483 12 N N 3.315 122.009 118.700 -0.009 0.000 2.290 12 N HA 0.015 4.752 4.740 -0.005 0.000 0.179 12 N C 0.486 175.992 175.510 -0.007 0.000 1.016 12 N CA 1.578 54.624 53.050 -0.007 0.000 0.871 12 N CB 0.768 39.249 38.487 -0.009 0.000 0.987 12 N HN 0.863 9.877 8.380 -0.013 -0.642 0.431 13 T N 4.506 119.055 114.554 -0.009 0.000 2.761 13 T HA 0.219 4.564 4.350 -0.007 0.000 0.287 13 T C -0.916 173.781 174.700 -0.005 0.000 0.931 13 T CA -0.367 61.728 62.100 -0.008 0.000 1.164 13 T CB -0.532 68.330 68.868 -0.011 0.000 0.876 13 T HN -0.354 8.231 8.240 -0.012 -0.352 0.534 14 P HA -0.134 4.285 4.420 -0.001 0.000 0.215 14 P C 1.210 178.510 177.300 -0.001 0.000 1.157 14 P CA 1.237 64.336 63.100 -0.002 0.000 0.863 14 P CB 0.185 31.884 31.700 -0.001 0.000 0.787 15 G N -1.101 107.697 108.800 -0.002 0.000 3.414 15 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.258 15 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.258 15 G C -1.493 173.406 174.900 -0.002 0.000 1.348 15 G CA -0.785 44.314 45.100 -0.002 0.000 1.319 15 G HN 0.187 8.476 8.290 -0.003 0.000 0.555 16 c N -0.877 117.722 118.600 -0.002 0.000 2.608 16 c HA 0.361 5.086 4.570 -0.002 -0.156 0.325 16 c C -1.099 172.991 174.090 0.000 0.000 1.147 16 c CA -1.358 54.969 56.329 -0.003 0.000 1.359 16 c CB 1.600 44.105 42.510 -0.007 0.000 1.912 16 c HN -0.425 7.676 8.230 -0.001 0.129 0.466 17 T N 1.785 116.341 114.554 0.003 0.000 3.133 17 T HA 0.231 4.587 4.350 0.009 0.000 0.329 17 T C -1.793 172.913 174.700 0.010 0.000 1.248 17 T CA -0.249 61.856 62.100 0.009 0.000 0.933 17 T CB 1.586 70.461 68.868 0.012 0.000 1.943 17 T HN 0.762 9.003 8.240 0.002 0.000 0.572 18 c N -0.682 117.930 118.600 0.021 0.000 2.811 18 c HA 0.270 4.986 4.570 0.013 -0.138 0.352 18 c C -0.593 173.530 174.090 0.054 0.000 1.098 18 c CA -1.036 55.311 56.329 0.029 0.000 1.295 18 c CB 2.097 44.628 42.510 0.035 0.000 1.758 18 c HN 0.159 8.404 8.230 0.025 0.000 0.488 19 S N 8.209 123.946 115.700 0.063 0.000 2.398 19 S HA 0.086 4.612 4.470 0.094 0.000 0.220 19 S C -0.688 174.046 174.600 0.222 0.000 1.046 19 S CA 1.964 60.228 58.200 0.108 0.000 0.953 19 S CB 0.815 64.068 63.200 0.088 0.000 0.856 19 S HN 0.422 8.753 8.310 0.034 0.000 0.506 20 W N -1.052 120.248 121.300 -0.000 0.000 4.947 20 W HA 0.214 4.874 4.660 -0.000 0.000 0.153 20 W C -3.084 173.435 176.519 -0.000 0.000 3.226 20 W CA 1.582 58.926 57.345 -0.000 0.000 1.619 20 W CB -0.047 29.413 29.460 -0.000 0.000 1.299 20 W HN -0.728 7.500 8.180 0.079 0.000 0.933 21 P HA 0.167 3.935 4.420 -1.086 0.000 0.266 21 P C -1.873 175.156 177.300 -0.451 0.000 1.381 21 P CA -0.045 62.435 63.100 -1.034 0.000 0.940 21 P CB 0.560 31.404 31.700 -1.426 0.000 1.435 22 V N -6.598 113.160 119.914 -0.259 0.000 2.817 22 V HA 0.247 4.474 4.120 -0.149 -0.197 0.303 22 V C -1.781 174.266 176.094 -0.077 0.000 1.151 22 V CA -2.126 60.087 62.300 -0.144 0.000 0.929 22 V CB 1.170 32.929 31.823 -0.107 0.000 1.030 22 V HN -0.833 7.140 8.190 -0.220 0.085 0.427 23 c N 7.131 125.694 118.600 -0.062 0.000 2.442 23 c HA 0.421 5.107 4.570 -0.023 -0.130 0.362 23 c C 0.482 174.558 174.090 -0.023 0.000 1.242 23 c CA 0.478 56.787 56.329 -0.033 0.000 1.741 23 c CB -2.494 39.998 42.510 -0.031 0.000 2.378 23 c HN 0.967 9.029 8.230 -0.073 0.124 0.549 24 T N 0.000 114.548 114.554 -0.011 0.000 3.816 24 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 24 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 24 T CB 0.000 68.870 68.868 0.004 0.000 0.612 24 T HN 0.000 8.162 8.240 -0.005 0.075 0.658