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 1gjf_1_A DATA FIRST_RESID 2 DATA SEQUENCE RAGPLQWLAE KYQG 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 2 R HA 0.000 4.351 4.340 0.019 0.000 0.208 2 R C 0.000 176.321 176.300 0.035 0.000 0.893 2 R CA 0.000 56.116 56.100 0.026 0.000 0.921 2 R CB 0.000 30.325 30.300 0.041 0.000 0.687 3 A N 2.462 125.305 122.820 0.039 0.000 3.033 3 A HA 0.054 4.392 4.320 0.030 0.000 0.250 3 A C -0.810 176.802 177.584 0.047 0.000 1.633 3 A CA -0.396 51.663 52.037 0.036 0.000 1.290 3 A CB -1.422 17.595 19.000 0.029 0.000 1.048 3 A HN 0.486 8.661 8.150 0.041 0.000 0.648 4 G N 0.749 109.585 108.800 0.060 0.000 2.758 4 G HA2 -0.234 3.772 3.960 0.077 0.000 0.686 4 G HA3 -0.234 3.760 3.960 0.057 0.000 0.686 4 G C -2.939 172.038 174.900 0.129 0.000 1.389 4 G CA -0.822 44.323 45.100 0.076 0.000 0.845 4 G HN -0.463 7.774 8.290 0.055 0.087 0.572 5 P HA 0.162 4.936 4.420 0.589 0.000 0.237 5 P C -1.610 175.666 177.300 -0.040 0.000 1.788 5 P CA -0.248 63.030 63.100 0.298 0.000 1.061 5 P CB -0.611 31.327 31.700 0.396 0.000 1.967 6 L N 2.882 124.091 121.223 -0.022 0.000 2.638 6 L HA 0.181 4.391 4.340 -0.216 0.000 0.195 6 L C 0.922 177.706 176.870 -0.144 0.000 1.065 6 L CA 1.657 56.425 54.840 -0.121 0.000 0.859 6 L CB 1.100 43.138 42.059 -0.035 0.000 1.269 6 L HN 0.044 8.294 8.230 0.108 0.045 0.484 7 Q N 0.148 119.947 119.800 -0.001 0.000 2.061 7 Q HA -0.326 4.003 4.340 -0.018 0.000 0.204 7 Q C 1.788 177.799 176.000 0.019 0.000 0.984 7 Q CA 3.308 59.123 55.803 0.020 0.000 0.846 7 Q CB -0.647 28.136 28.738 0.075 0.000 0.902 7 Q HN 0.295 8.602 8.270 0.063 0.000 0.421 8 W N -3.259 117.978 121.300 -0.105 0.000 2.402 8 W HA -0.147 4.452 4.660 -0.101 0.000 0.286 8 W C 1.083 177.476 176.519 -0.210 0.000 1.221 8 W CA 1.352 58.625 57.345 -0.121 0.000 1.257 8 W CB -1.171 28.239 29.460 -0.084 0.000 1.120 8 W HN 0.125 8.546 8.180 0.401 0.000 0.551 9 L N 1.586 122.268 121.223 -0.902 0.000 2.056 9 L HA -0.330 3.286 4.340 -1.206 0.000 0.207 9 L C 2.483 178.620 176.870 -1.221 0.000 1.078 9 L CA 2.779 56.909 54.840 -1.184 0.000 0.749 9 L CB -1.480 39.907 42.059 -1.119 0.000 0.901 9 L HN -0.496 7.106 8.230 -0.899 0.089 0.433 10 A N -1.128 121.286 122.820 -0.676 0.000 1.902 10 A HA -0.395 3.743 4.320 -0.304 0.000 0.217 10 A C 2.122 179.592 177.584 -0.189 0.000 1.181 10 A CA 3.388 55.219 52.037 -0.343 0.000 0.623 10 A CB -0.941 17.988 19.000 -0.119 0.000 0.818 10 A HN 0.450 8.310 8.150 -0.482 0.000 0.443 11 E N -1.668 118.446 120.200 -0.142 0.000 2.058 11 E HA -0.448 3.894 4.350 -0.013 0.000 0.194 11 E C 2.243 178.814 176.600 -0.048 0.000 0.997 11 E CA 3.251 59.623 56.400 -0.046 0.000 0.801 11 E CB -0.249 29.458 29.700 0.013 0.000 0.746 11 E HN -0.149 8.122 8.360 -0.148 0.000 0.450 12 K N -0.611 119.711 120.400 -0.130 0.000 2.103 12 K HA -0.310 4.017 4.320 0.012 0.000 0.207 12 K C 2.188 178.807 176.600 0.032 0.000 1.048 12 K CA 2.974 59.216 56.287 -0.074 0.000 0.930 12 K CB 0.002 32.406 32.500 -0.162 0.000 0.716 12 K HN -0.347 7.598 8.250 -0.221 0.172 0.444 13 Y N -2.199 118.074 120.300 -0.046 0.000 2.133 13 Y HA -0.240 4.285 4.550 -0.041 0.000 0.287 13 Y C 2.078 177.965 175.900 -0.021 0.000 1.134 13 Y CA 1.654 59.729 58.100 -0.042 0.000 1.133 13 Y CB -0.455 37.971 38.460 -0.056 0.000 0.987 13 Y HN -0.096 7.909 8.280 -0.322 0.082 0.502 14 Q N -1.588 118.301 119.800 0.149 0.000 1.993 14 Q HA -0.175 4.214 4.340 0.080 0.000 0.202 14 Q C 1.270 177.306 176.000 0.059 0.000 0.984 14 Q CA 1.603 57.456 55.803 0.084 0.000 0.837 14 Q CB 0.793 29.566 28.738 0.058 0.000 0.902 14 Q HN -0.258 8.090 8.270 0.130 0.000 0.423 15 G N 0.000 108.830 108.800 0.050 0.000 5.446 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 15 G CA 0.000 45.124 45.100 0.041 0.000 0.502 15 G HN 0.000 8.318 8.290 0.046 0.000 0.925