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 2gt9_1_F DATA FIRST_RESID 0 DATA SEQUENCE EAAGIGILTV 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 0 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 0 E C 0.000 176.600 176.600 -0.000 0.000 1.382 0 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 0 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 1 A N 1.444 124.264 122.820 -0.000 0.000 2.280 1 A HA 0.763 5.083 4.320 -0.000 0.000 0.268 1 A C 0.305 177.889 177.584 -0.000 0.000 1.111 1 A CA 0.031 52.068 52.037 -0.000 0.000 0.814 1 A CB 0.390 19.390 19.000 -0.000 0.000 1.093 1 A HN 0.902 9.052 8.150 -0.000 0.000 0.498 2 A N -0.808 122.012 122.820 -0.000 0.000 2.409 2 A HA 0.502 4.822 4.320 -0.000 0.000 0.262 2 A C 1.025 178.609 177.584 -0.000 0.000 1.113 2 A CA 0.156 52.193 52.037 -0.000 0.000 0.790 2 A CB -0.085 18.915 19.000 -0.000 0.000 1.046 2 A HN 1.567 9.717 8.150 -0.000 0.000 0.496 3 G N 1.370 110.170 108.800 -0.000 0.000 3.159 3 G HA2 0.428 4.388 3.960 -0.000 0.000 0.232 3 G HA3 0.428 4.388 3.960 -0.000 0.000 0.232 3 G C 0.338 175.238 174.900 -0.000 0.000 1.116 3 G CA 0.606 45.706 45.100 -0.000 0.000 0.767 3 G HN 0.990 9.280 8.290 -0.000 0.000 0.547 4 I N -5.718 114.852 120.570 -0.000 0.000 2.994 4 I HA 0.751 4.921 4.170 -0.000 0.000 0.306 4 I C 0.856 176.973 176.117 -0.000 0.000 1.195 4 I CA -0.633 60.667 61.300 -0.000 0.000 1.001 4 I CB 2.023 40.023 38.000 -0.000 0.000 1.244 4 I HN 0.231 8.441 8.210 -0.000 0.000 0.437 5 G N 3.122 111.922 108.800 -0.000 0.000 2.159 5 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.256 5 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.256 5 G C -0.167 174.733 174.900 -0.000 0.000 0.977 5 G CA 0.107 45.207 45.100 -0.000 0.000 0.652 5 G HN 0.546 8.836 8.290 -0.000 0.000 0.531 6 I N 0.921 121.491 120.570 -0.000 0.000 2.337 6 I HA 0.639 4.809 4.170 -0.000 0.000 0.285 6 I C -0.017 176.100 176.117 -0.000 0.000 1.041 6 I CA -0.949 60.351 61.300 -0.000 0.000 1.199 6 I CB 0.748 38.748 38.000 -0.000 0.000 1.370 6 I HN 0.143 8.353 8.210 -0.000 0.000 0.470 7 L N 6.199 127.422 121.223 -0.000 0.000 2.354 7 L HA 0.619 4.959 4.340 -0.000 0.000 0.264 7 L C 0.520 177.390 176.870 -0.000 0.000 1.008 7 L CA -0.204 54.636 54.840 -0.000 0.000 0.819 7 L CB 2.166 44.225 42.059 -0.000 0.000 1.339 7 L HN 0.676 8.906 8.230 -0.000 0.000 0.420 8 T N 0.638 115.192 114.554 -0.000 0.000 2.932 8 T HA 0.405 4.755 4.350 -0.000 0.000 0.312 8 T C 0.675 175.375 174.700 -0.000 0.000 1.071 8 T CA -0.154 61.946 62.100 -0.000 0.000 1.128 8 T CB 0.286 69.154 68.868 -0.000 0.000 0.984 8 T HN 0.768 9.008 8.240 -0.000 0.000 0.549 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556