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 1gja_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPEELKFQCG QKT 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 5 P HA 0.000 4.418 4.420 -0.003 0.000 0.216 5 P C 0.000 177.295 177.300 -0.009 0.000 1.155 5 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 5 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 6 P HA 0.190 4.605 4.420 -0.008 0.000 0.286 6 P C 0.830 178.121 177.300 -0.014 0.000 1.269 6 P CA -0.296 62.802 63.100 -0.004 0.000 0.787 6 P CB 1.400 33.105 31.700 0.009 0.000 0.920 7 E N 4.855 125.037 120.200 -0.031 0.000 2.181 7 E HA -0.594 3.699 4.350 -0.095 0.000 0.225 7 E C 2.268 178.811 176.600 -0.096 0.000 1.073 7 E CA 3.721 60.075 56.400 -0.077 0.000 0.916 7 E CB -0.534 29.119 29.700 -0.078 0.000 0.793 7 E HN 0.738 9.083 8.360 -0.025 0.000 0.472 8 E N -1.329 118.872 120.200 0.002 0.000 2.108 8 E HA -0.315 4.195 4.350 0.268 0.000 0.203 8 E C 2.623 179.296 176.600 0.121 0.000 1.022 8 E CA 2.660 59.147 56.400 0.145 0.000 0.823 8 E CB -0.866 28.938 29.700 0.174 0.000 0.744 8 E HN 0.266 8.640 8.360 0.023 0.000 0.456 9 L N -1.689 119.564 121.223 0.051 0.000 2.349 9 L HA -0.244 4.140 4.340 0.072 0.000 0.220 9 L C 1.651 178.529 176.870 0.014 0.000 1.130 9 L CA 2.615 57.480 54.840 0.042 0.000 0.791 9 L CB -0.485 41.585 42.059 0.017 0.000 0.918 9 L HN -0.166 8.073 8.230 0.032 0.010 0.444 10 K N -3.050 117.312 120.400 -0.063 0.000 2.418 10 K HA -0.167 4.120 4.320 -0.056 0.000 0.195 10 K C 0.493 177.031 176.600 -0.103 0.000 1.035 10 K CA 0.926 57.146 56.287 -0.112 0.000 1.003 10 K CB 0.642 33.027 32.500 -0.192 0.000 0.793 10 K HN -0.291 7.709 8.250 -0.095 0.193 0.494 11 F N -0.214 119.736 119.950 -0.000 0.000 2.471 11 F HA -0.237 4.290 4.527 -0.000 0.000 0.353 11 F C -0.903 174.897 175.800 -0.000 0.000 1.113 11 F CA 1.176 59.176 58.000 -0.000 0.000 1.262 11 F CB 0.694 39.694 39.000 -0.000 0.000 1.146 11 F HN -0.281 7.869 8.300 0.041 0.174 0.578 12 Q N 1.482 121.407 119.800 0.208 0.000 2.786 12 Q HA 0.219 4.617 4.340 0.097 0.000 0.240 12 Q C -1.106 174.955 176.000 0.102 0.000 0.928 12 Q CA -1.730 54.139 55.803 0.109 0.000 0.721 12 Q CB 1.931 30.708 28.738 0.065 0.000 1.318 12 Q HN 0.005 8.426 8.270 0.252 0.000 0.474 13 C N 0.670 120.017 119.300 0.079 0.000 2.550 13 C HA -0.191 4.298 4.460 0.048 0.000 0.406 13 C C 1.688 176.699 174.990 0.036 0.000 1.366 13 C CA 1.689 60.732 59.018 0.043 0.000 1.712 13 C CB -0.742 27.004 27.740 0.009 0.000 2.613 13 C HN 0.568 8.843 8.230 0.076 0.000 0.608 14 G N 4.205 113.023 108.800 0.030 0.000 2.212 14 G HA2 -0.373 3.598 3.960 0.019 0.000 0.266 14 G HA3 -0.373 3.598 3.960 0.018 0.000 0.266 14 G C -0.903 174.015 174.900 0.029 0.000 0.978 14 G CA 0.317 45.431 45.100 0.024 0.000 0.632 14 G HN 0.393 8.700 8.290 0.028 0.000 0.537 15 Q N 1.124 120.948 119.800 0.040 0.000 2.279 15 Q HA 0.023 4.378 4.340 0.025 0.000 0.256 15 Q C -0.360 175.661 176.000 0.035 0.000 0.937 15 Q CA -0.179 55.645 55.803 0.034 0.000 0.933 15 Q CB 0.737 29.496 28.738 0.035 0.000 1.189 15 Q HN -0.380 7.845 8.270 0.052 0.076 0.417 16 K N 5.399 125.814 120.400 0.025 0.000 2.183 16 K HA 0.302 4.639 4.320 0.028 0.000 0.274 16 K C 0.221 176.831 176.600 0.016 0.000 1.009 16 K CA -0.213 56.087 56.287 0.022 0.000 0.888 16 K CB 0.837 33.347 32.500 0.017 0.000 1.078 16 K HN 0.362 8.624 8.250 0.020 0.000 0.459 17 T N 0.000 114.563 114.554 0.014 0.000 0.000 17 T HA 0.000 4.354 4.350 0.006 0.000 0.000 17 T CA 0.000 62.104 62.100 0.007 0.000 0.000 17 T CB 0.000 68.869 68.868 0.002 0.000 0.000 17 T HN 0.000 8.250 8.240 0.017 0.000 0.000