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 2jta_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEDGRTLSDY 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 L HA 0.000 4.416 4.340 0.127 0.000 0.249 1 L C 0.000 176.936 176.870 0.110 0.000 1.165 1 L CA 0.000 54.968 54.840 0.213 0.000 0.813 1 L CB 0.000 42.144 42.059 0.141 0.000 0.961 2 E N -3.612 116.419 120.200 -0.280 0.000 2.363 2 E HA 0.241 4.165 4.350 -0.710 0.000 0.281 2 E C -1.270 174.277 176.600 -1.755 0.000 0.953 2 E CA -1.126 54.769 56.400 -0.841 0.000 0.778 2 E CB 2.105 31.596 29.700 -0.348 0.000 1.220 2 E HN -0.402 7.863 8.360 -0.158 0.000 0.431 3 D N 0.867 120.286 120.400 -1.634 0.000 2.183 3 D HA -0.201 3.919 4.640 -0.866 0.000 0.203 3 D C 1.444 177.525 176.300 -0.366 0.000 0.969 3 D CA 2.431 55.928 54.000 -0.838 0.000 0.842 3 D CB -0.140 40.553 40.800 -0.178 0.000 0.957 3 D HN 0.374 8.107 8.370 -1.062 0.000 0.484 4 G N -0.336 108.278 108.800 -0.310 0.000 2.432 4 G HA2 -0.239 3.651 3.960 -0.116 0.000 0.219 4 G HA3 -0.239 3.633 3.960 -0.146 0.000 0.219 4 G C 0.798 175.608 174.900 -0.151 0.000 1.135 4 G CA 1.093 46.091 45.100 -0.169 0.000 0.767 4 G HN 0.088 8.147 8.290 -0.364 0.013 0.550 5 R N -1.544 118.827 120.500 -0.215 0.000 2.096 5 R HA -0.124 4.162 4.340 -0.090 0.000 0.235 5 R C -0.787 175.470 176.300 -0.072 0.000 1.127 5 R CA 1.682 57.703 56.100 -0.130 0.000 0.968 5 R CB 0.216 30.436 30.300 -0.133 0.000 0.861 5 R HN -0.111 7.804 8.270 -0.341 0.150 0.440 6 T N -2.845 111.661 114.554 -0.080 0.000 4.412 6 T HA 0.023 4.371 4.350 -0.003 0.000 0.341 6 T C -1.835 172.902 174.700 0.062 0.000 0.789 6 T CA -0.225 61.880 62.100 0.009 0.000 0.944 6 T CB 1.015 69.915 68.868 0.054 0.000 1.145 6 T HN -0.838 7.156 8.240 -0.189 0.133 0.464 7 L N 5.805 127.048 121.223 0.034 0.000 2.837 7 L HA -0.296 4.138 4.340 0.058 -0.058 0.300 7 L C 0.473 177.435 176.870 0.155 0.000 1.211 7 L CA 1.908 56.792 54.840 0.073 0.000 0.890 7 L CB -0.385 41.700 42.059 0.043 0.000 1.200 7 L HN 0.460 8.693 8.230 0.005 0.000 0.492 8 S N 1.842 117.690 115.700 0.247 0.000 3.420 8 S HA -0.420 4.197 4.470 0.245 0.000 0.367 8 S C -0.837 173.855 174.600 0.153 0.000 1.063 8 S CA 1.679 60.000 58.200 0.202 0.000 1.073 8 S CB -0.608 62.644 63.200 0.086 0.000 0.905 8 S HN 0.476 8.945 8.310 0.265 0.000 0.485 9 D N -2.005 118.599 120.400 0.340 0.000 3.018 9 D HA 0.241 4.929 4.640 0.080 0.000 0.198 9 D C -0.549 175.981 176.300 0.385 0.000 1.474 9 D CA 0.474 54.608 54.000 0.223 0.000 1.429 9 D CB 2.315 43.203 40.800 0.147 0.000 1.289 9 D HN -0.024 8.599 8.370 0.588 0.100 0.310 10 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 10 Y HA 0.000 4.755 4.550 -0.000 -0.205 0.201 10 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 10 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 10 Y HN 0.000 8.383 8.280 0.394 0.134 0.758