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 2h67_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.915 3.960 -0.074 0.000 0.244 1 G C 0.000 174.797 174.900 -0.171 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 2 I N 0.516 120.939 120.570 -0.245 0.000 2.480 2 I HA -0.058 3.648 4.170 -0.773 0.000 0.251 2 I C 0.872 176.768 176.117 -0.369 0.000 1.124 2 I CA 0.068 61.053 61.300 -0.524 0.000 1.444 2 I CB 0.129 37.843 38.000 -0.476 0.000 1.098 2 I HN -0.121 7.979 8.210 -0.183 0.000 0.428 3 V N 0.857 120.690 119.914 -0.136 0.000 2.374 3 V HA -0.226 3.938 4.120 0.072 0.000 0.241 3 V C 1.228 177.336 176.094 0.023 0.000 1.034 3 V CA 3.648 65.946 62.300 -0.003 0.000 1.037 3 V CB -0.144 31.676 31.823 -0.006 0.000 0.682 3 V HN -0.265 7.848 8.190 -0.128 0.000 0.463 4 E N -1.451 118.743 120.200 -0.009 0.000 2.236 4 E HA -0.469 3.886 4.350 0.007 0.000 0.205 4 E C 2.426 179.044 176.600 0.030 0.000 1.028 4 E CA 3.782 60.185 56.400 0.004 0.000 0.827 4 E CB -0.623 29.070 29.700 -0.011 0.000 0.735 4 E HN 0.625 8.966 8.360 -0.033 0.000 0.470 5 Q N -2.544 117.287 119.800 0.052 0.000 2.020 5 Q HA -0.168 4.211 4.340 0.066 0.000 0.198 5 Q C 1.140 177.210 176.000 0.118 0.000 0.974 5 Q CA 2.607 58.470 55.803 0.100 0.000 0.829 5 Q CB 0.060 28.903 28.738 0.175 0.000 0.894 5 Q HN -0.227 8.031 8.270 0.023 0.026 0.433 6 c N -2.806 115.901 118.600 0.177 0.000 2.563 6 c HA 0.153 4.752 4.570 0.049 0.000 0.268 6 c C 1.074 175.198 174.090 0.057 0.000 1.365 6 c CA 0.383 56.774 56.329 0.103 0.000 1.754 6 c CB -0.695 41.894 42.510 0.132 0.000 1.932 6 c HN -0.212 8.171 8.230 0.255 0.000 0.536 7 C N 1.249 120.586 119.300 0.061 0.000 3.244 7 C HA -0.129 4.347 4.460 0.026 0.000 0.291 7 C C 0.886 175.888 174.990 0.019 0.000 1.295 7 C CA 3.420 62.457 59.018 0.032 0.000 1.739 7 C CB -0.840 26.916 27.740 0.027 0.000 2.165 7 C HN 0.876 8.995 8.230 0.079 0.158 0.497 8 T N 1.352 115.916 114.554 0.018 0.000 2.472 8 T HA -0.316 4.039 4.350 0.008 0.000 0.249 8 T C 0.631 175.338 174.700 0.011 0.000 1.205 8 T CA 2.138 64.245 62.100 0.012 0.000 1.268 8 T CB -0.011 68.863 68.868 0.010 0.000 0.872 8 T HN -0.506 7.746 8.240 0.020 0.000 0.393 9 S N 0.623 116.331 115.700 0.014 0.000 2.586 9 S HA -0.226 4.249 4.470 0.008 0.000 0.256 9 S C -0.307 174.296 174.600 0.006 0.000 1.392 9 S CA 0.204 58.411 58.200 0.012 0.000 0.983 9 S CB 0.524 63.734 63.200 0.017 0.000 0.897 9 S HN -0.232 8.089 8.310 0.018 0.000 0.566 10 I N 0.215 120.784 120.570 -0.001 0.000 2.472 10 I HA -0.054 4.106 4.170 -0.017 0.000 0.290 10 I C -0.046 176.053 176.117 -0.030 0.000 1.016 10 I CA -0.639 60.651 61.300 -0.015 0.000 1.348 10 I CB -0.552 37.439 38.000 -0.015 0.000 1.417 10 I HN -0.176 8.035 8.210 0.002 0.000 0.521 11 c N 6.016 124.580 118.600 -0.059 0.000 2.561 11 c HA 0.177 4.695 4.570 -0.086 0.000 0.319 11 c C -0.892 173.080 174.090 -0.197 0.000 1.198 11 c CA -0.954 55.312 56.329 -0.106 0.000 1.665 11 c CB 1.787 44.235 42.510 -0.103 0.000 2.258 11 c HN 0.340 8.535 8.230 -0.059 0.000 0.493 12 S N 3.388 118.914 115.700 -0.291 0.000 2.480 12 S HA 0.198 4.328 4.470 -0.567 0.000 0.286 12 S C 0.537 174.680 174.600 -0.761 0.000 1.180 12 S CA -0.862 56.961 58.200 -0.629 0.000 1.075 12 S CB 1.095 63.869 63.200 -0.709 0.000 0.996 12 S HN 0.205 8.377 8.310 -0.229 0.000 0.487 13 L N 4.013 124.780 121.223 -0.760 0.000 2.151 13 L HA -0.413 3.737 4.340 -0.317 0.000 0.215 13 L C 1.255 177.904 176.870 -0.368 0.000 1.084 13 L CA 3.561 58.132 54.840 -0.448 0.000 0.764 13 L CB -0.878 41.016 42.059 -0.274 0.000 0.891 13 L HN 0.789 8.579 8.230 -0.734 0.000 0.435 14 Y N -7.440 112.814 120.300 -0.077 0.000 2.314 14 Y HA -0.197 4.313 4.550 -0.067 0.000 0.293 14 Y C 1.326 177.163 175.900 -0.105 0.000 1.129 14 Y CA 0.993 59.049 58.100 -0.074 0.000 1.201 14 Y CB -1.545 36.884 38.460 -0.050 0.000 0.999 14 Y HN -0.367 6.724 8.280 -1.924 0.035 0.541 15 Q N -2.937 116.781 119.800 -0.136 0.000 2.331 15 Q HA -0.070 4.227 4.340 -0.072 0.000 0.203 15 Q C 2.305 178.075 176.000 -0.383 0.000 0.944 15 Q CA 0.693 56.401 55.803 -0.159 0.000 0.892 15 Q CB 0.319 28.980 28.738 -0.129 0.000 0.983 15 Q HN 0.203 8.130 8.270 -0.338 0.140 0.482 16 L N 1.478 122.440 121.223 -0.435 0.000 2.376 16 L HA -0.077 3.567 4.340 -1.160 0.000 0.219 16 L C 1.648 178.234 176.870 -0.473 0.000 1.133 16 L CA 1.652 56.109 54.840 -0.638 0.000 0.816 16 L CB 0.144 41.979 42.059 -0.373 0.000 0.933 16 L HN 0.553 8.329 8.230 -0.367 0.234 0.449 17 E N -0.448 119.601 120.200 -0.252 0.000 2.347 17 E HA -0.261 4.040 4.350 -0.081 0.000 0.196 17 E C 1.487 178.044 176.600 -0.073 0.000 1.008 17 E CA 1.967 58.302 56.400 -0.109 0.000 0.852 17 E CB -0.454 29.224 29.700 -0.037 0.000 0.783 17 E HN -0.407 7.667 8.360 -0.215 0.157 0.505 18 N N -0.687 117.932 118.700 -0.135 0.000 2.515 18 N HA -0.154 4.616 4.740 0.050 0.000 0.191 18 N C 0.493 176.170 175.510 0.278 0.000 1.182 18 N CA 1.730 54.799 53.050 0.032 0.000 0.879 18 N CB 0.079 38.588 38.487 0.036 0.000 0.984 18 N HN -0.590 7.463 8.380 -0.273 0.164 0.453 19 Y N -3.305 116.996 120.300 0.001 0.000 2.481 19 Y HA 0.116 4.665 4.550 -0.001 0.000 0.258 19 Y C 0.521 176.421 175.900 -0.000 0.000 1.103 19 Y CA -1.196 56.903 58.100 -0.002 0.000 1.287 19 Y CB -0.435 38.020 38.460 -0.007 0.000 1.108 19 Y HN -0.650 7.540 8.280 0.006 0.093 0.529 20 C N -0.115 119.279 119.300 0.156 0.000 2.924 20 C HA -0.236 4.274 4.460 0.082 0.000 0.355 20 C C 0.868 175.901 174.990 0.071 0.000 1.330 20 C CA 0.219 59.288 59.018 0.086 0.000 2.007 20 C CB -0.266 27.504 27.740 0.051 0.000 2.504 20 C HN -0.475 7.828 8.230 0.123 0.000 0.751 21 N N 0.000 118.728 118.700 0.047 0.000 1.763 21 N HA 0.000 4.760 4.740 0.033 0.000 0.220 21 N CA 0.000 53.071 53.050 0.034 0.000 0.885 21 N CB 0.000 38.502 38.487 0.024 0.000 1.341 21 N HN 0.000 8.404 8.380 0.041 0.000 0.667