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 1g7a_1_C 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 3.983 3.960 0.039 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.151 45.100 0.084 0.000 0.502 2 I N 0.050 120.502 120.570 -0.197 0.000 2.286 2 I HA -0.302 3.515 4.170 -0.588 0.000 0.248 2 I C 0.634 176.598 176.117 -0.254 0.000 1.115 2 I CA 2.275 63.239 61.300 -0.561 0.000 1.392 2 I CB 0.456 37.818 38.000 -1.064 0.000 1.065 2 I HN 0.250 8.361 8.210 -0.164 0.000 0.418 3 V N 0.500 120.321 119.914 -0.155 0.000 2.358 3 V HA -0.254 3.804 4.120 -0.102 0.000 0.246 3 V C 2.351 178.414 176.094 -0.051 0.000 1.047 3 V CA 3.620 65.865 62.300 -0.092 0.000 1.035 3 V CB -1.459 30.325 31.823 -0.065 0.000 0.658 3 V HN -0.096 8.008 8.190 -0.143 0.000 0.452 4 E N -1.373 118.809 120.200 -0.029 0.000 2.106 4 E HA -0.215 4.132 4.350 -0.006 0.000 0.192 4 E C 2.052 178.658 176.600 0.009 0.000 0.984 4 E CA 2.930 59.328 56.400 -0.003 0.000 0.806 4 E CB -0.703 29.004 29.700 0.012 0.000 0.750 4 E HN 0.270 8.611 8.360 -0.031 0.000 0.458 5 Q N -3.270 116.542 119.800 0.020 0.000 2.250 5 Q HA -0.027 4.344 4.340 0.053 0.000 0.200 5 Q C 1.704 177.725 176.000 0.035 0.000 0.941 5 Q CA 1.738 57.572 55.803 0.053 0.000 0.872 5 Q CB 0.577 29.397 28.738 0.137 0.000 0.965 5 Q HN -0.203 8.072 8.270 0.008 0.000 0.480 6 c N -3.345 115.248 118.600 -0.010 0.000 3.336 6 c HA 0.581 5.303 4.570 0.013 -0.144 0.291 6 c C 0.998 175.072 174.090 -0.027 0.000 1.363 6 c CA -0.309 56.011 56.329 -0.016 0.000 1.737 6 c CB -0.923 41.562 42.510 -0.041 0.000 2.274 6 c HN 0.252 8.348 8.230 -0.046 0.107 0.663 7 C N 0.664 119.947 119.300 -0.029 0.000 2.513 7 C HA 0.033 4.479 4.460 -0.024 0.000 0.292 7 C C 1.557 176.540 174.990 -0.011 0.000 1.359 7 C CA 2.537 61.541 59.018 -0.024 0.000 1.778 7 C CB -0.587 27.136 27.740 -0.029 0.000 2.180 7 C HN 0.077 8.287 8.230 -0.032 0.000 0.509 8 T N 0.283 114.833 114.554 -0.006 0.000 2.867 8 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 8 T C 0.056 174.759 174.700 0.005 0.000 1.057 8 T CA 2.813 64.913 62.100 0.001 0.000 1.136 8 T CB 0.355 69.226 68.868 0.004 0.000 0.874 8 T HN 0.104 8.340 8.240 -0.008 0.000 0.466 9 S N -1.359 114.346 115.700 0.009 0.000 2.595 9 S HA 0.168 4.646 4.470 0.012 0.000 0.281 9 S C -2.130 172.479 174.600 0.016 0.000 1.117 9 S CA -1.118 57.091 58.200 0.014 0.000 0.873 9 S CB 3.120 66.332 63.200 0.021 0.000 1.108 9 S HN -0.819 7.497 8.310 0.009 0.000 0.477 10 I N 1.576 122.157 120.570 0.018 0.000 2.416 10 I HA -0.110 4.068 4.170 0.013 0.000 0.288 10 I C 0.027 176.164 176.117 0.033 0.000 1.051 10 I CA 0.117 61.429 61.300 0.020 0.000 1.375 10 I CB 0.292 38.303 38.000 0.018 0.000 1.407 10 I HN 0.102 8.323 8.210 0.018 0.000 0.516 11 c N 7.983 126.606 118.600 0.038 0.000 2.452 11 c HA 0.230 5.028 4.570 0.069 -0.186 0.379 11 c C 0.436 174.559 174.090 0.055 0.000 1.275 11 c CA -1.000 55.366 56.329 0.061 0.000 2.056 11 c CB -0.601 41.958 42.510 0.082 0.000 2.506 11 c HN 0.482 8.728 8.230 0.027 0.000 0.560 12 S N 4.375 120.122 115.700 0.077 0.000 2.617 12 S HA 0.134 4.635 4.470 0.052 0.000 0.259 12 S C 1.328 175.938 174.600 0.017 0.000 1.301 12 S CA -0.694 57.552 58.200 0.077 0.000 0.984 12 S CB 1.212 64.519 63.200 0.179 0.000 0.954 12 S HN 0.551 9.289 8.310 0.092 -0.372 0.572 13 L N -0.492 120.669 121.223 -0.104 0.000 2.043 13 L HA -0.328 3.928 4.340 -0.140 0.000 0.212 13 L C 1.790 178.505 176.870 -0.258 0.000 1.075 13 L CA 3.289 57.981 54.840 -0.247 0.000 0.752 13 L CB -0.784 40.994 42.059 -0.468 0.000 0.891 13 L HN 0.462 8.634 8.230 -0.098 0.000 0.432 14 Y N -3.483 116.829 120.300 0.020 0.000 2.242 14 Y HA -0.301 4.253 4.550 0.006 0.000 0.291 14 Y C 2.781 178.688 175.900 0.011 0.000 1.137 14 Y CA 2.539 60.645 58.100 0.010 0.000 1.181 14 Y CB -0.952 37.511 38.460 0.005 0.000 0.989 14 Y HN -0.756 7.370 8.280 -0.232 0.016 0.527 15 Q N -1.880 118.016 119.800 0.159 0.000 2.123 15 Q HA -0.344 4.051 4.340 0.091 0.000 0.199 15 Q C 2.509 178.588 176.000 0.132 0.000 0.966 15 Q CA 2.903 58.777 55.803 0.118 0.000 0.845 15 Q CB 0.144 28.958 28.738 0.126 0.000 0.907 15 Q HN -0.524 7.765 8.270 0.175 0.087 0.439 16 L N -0.401 120.899 121.223 0.128 0.000 2.083 16 L HA -0.309 4.238 4.340 0.344 0.000 0.209 16 L C 2.250 179.209 176.870 0.148 0.000 1.083 16 L CA 2.865 57.816 54.840 0.186 0.000 0.752 16 L CB -0.292 41.816 42.059 0.082 0.000 0.899 16 L HN 0.334 8.614 8.230 0.083 0.000 0.433 17 E N -1.497 118.729 120.200 0.044 0.000 2.209 17 E HA -0.379 3.981 4.350 0.018 0.000 0.196 17 E C 2.607 179.183 176.600 -0.040 0.000 0.993 17 E CA 2.520 58.926 56.400 0.009 0.000 0.819 17 E CB -0.631 29.070 29.700 0.001 0.000 0.745 17 E HN -0.028 8.338 8.360 0.023 0.009 0.477 18 N N -0.029 118.592 118.700 -0.132 0.000 2.192 18 N HA -0.278 4.336 4.740 -0.210 0.000 0.188 18 N C 0.760 176.016 175.510 -0.424 0.000 1.013 18 N CA 2.058 54.910 53.050 -0.329 0.000 0.863 18 N CB -0.294 37.866 38.487 -0.545 0.000 0.990 18 N HN -0.619 7.682 8.380 -0.081 0.030 0.430 19 Y N -5.332 114.972 120.300 0.006 0.000 2.546 19 Y HA -0.083 4.469 4.550 0.004 0.000 0.287 19 Y C 0.109 176.009 175.900 -0.000 0.000 1.158 19 Y CA 0.586 58.687 58.100 0.002 0.000 1.307 19 Y CB -0.304 38.156 38.460 0.000 0.000 1.036 19 Y HN -0.729 7.316 8.280 -0.134 0.154 0.532 20 C N 0.342 119.686 119.300 0.073 0.000 2.649 20 C HA -0.045 4.453 4.460 0.063 0.000 0.377 20 C C -0.318 174.687 174.990 0.026 0.000 1.321 20 C CA 0.041 59.088 59.018 0.048 0.000 2.368 20 C CB -0.298 27.457 27.740 0.024 0.000 2.597 20 C HN -0.322 7.625 8.230 0.033 0.302 0.678 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.749 4.740 0.015 0.000 0.220 21 N CA 0.000 53.059 53.050 0.014 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 8.396 8.380 0.026 0.000 0.667