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 1gff_1_3 DATA FIRST_RESID 14 DATA SEQUENCE GARLWYVGGT QY 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.875 174.900 -0.042 0.000 0.946 14 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 15 A N -0.061 122.727 122.820 -0.053 0.000 2.286 15 A HA 0.793 5.113 4.320 0.000 0.000 0.286 15 A C 0.661 178.187 177.584 -0.097 0.000 1.097 15 A CA -0.083 51.925 52.037 -0.050 0.000 0.821 15 A CB 0.517 19.497 19.000 -0.033 0.000 1.076 15 A HN 0.691 nan 8.150 nan 0.000 0.490 16 R N -0.749 119.703 120.500 -0.080 0.000 2.862 16 R HA 0.223 4.563 4.340 0.000 0.000 0.267 16 R C 0.535 176.661 176.300 -0.290 0.000 0.995 16 R CA 0.846 56.836 56.100 -0.184 0.000 1.140 16 R CB 0.032 30.266 30.300 -0.109 0.000 1.031 16 R HN 0.736 nan 8.270 nan 0.000 0.459 17 L N -0.952 119.937 121.223 -0.557 0.000 2.681 17 L HA 0.237 4.577 4.340 0.000 0.000 0.163 17 L C -0.277 176.187 176.870 -0.676 0.000 1.188 17 L CA -0.328 54.082 54.840 -0.718 0.000 0.944 17 L CB -0.193 41.095 42.059 -1.285 0.000 1.835 17 L HN 0.566 nan 8.230 nan 0.000 0.510 18 W N 0.955 122.063 121.300 -0.319 0.000 2.308 18 W HA 0.258 4.918 4.660 0.000 0.000 0.324 18 W C -1.029 175.180 176.519 -0.517 0.000 1.387 18 W CA -0.200 56.986 57.345 -0.266 0.000 1.250 18 W CB 0.039 29.396 29.460 -0.171 0.000 1.257 18 W HN 0.014 nan 8.180 nan 0.000 0.554 19 Y N 2.430 122.868 120.300 0.231 0.000 2.322 19 Y HA 0.273 4.823 4.550 0.000 0.000 0.324 19 Y C 0.392 176.353 175.900 0.103 0.000 1.027 19 Y CA -1.069 57.103 58.100 0.120 0.000 1.179 19 Y CB 1.315 39.815 38.460 0.067 0.000 1.136 19 Y HN 0.254 nan 8.280 nan 0.000 0.449 20 V N 1.255 121.303 119.914 0.223 0.000 3.263 20 V HA 0.289 4.409 4.120 0.000 0.000 0.248 20 V C 1.294 177.454 176.094 0.109 0.000 1.145 20 V CA 1.230 63.608 62.300 0.130 0.000 1.107 20 V CB 0.552 32.421 31.823 0.077 0.000 0.797 20 V HN 1.061 nan 8.190 nan 0.000 0.467 21 G N -1.301 107.578 108.800 0.132 0.000 2.161 21 G HA2 0.267 4.227 3.960 0.000 0.000 0.140 21 G HA3 0.267 4.227 3.960 0.000 0.000 0.140 21 G C 0.330 175.272 174.900 0.069 0.000 1.040 21 G CA -0.081 45.071 45.100 0.085 0.000 0.735 21 G HN 1.079 nan 8.290 nan 0.000 0.496 22 G N -1.526 107.328 108.800 0.090 0.000 2.492 22 G HA2 0.585 4.545 3.960 0.000 0.000 0.065 22 G HA3 0.585 4.545 3.960 0.000 0.000 0.065 22 G C -0.483 174.435 174.900 0.030 0.000 0.956 22 G CA 0.904 46.034 45.100 0.051 0.000 1.223 22 G HN 1.469 nan 8.290 nan 0.000 0.511 23 T N 0.393 114.933 114.554 -0.023 0.000 2.928 23 T HA 0.642 4.992 4.350 0.000 0.000 0.296 23 T C -1.493 173.145 174.700 -0.102 0.000 1.000 23 T CA -0.159 61.889 62.100 -0.087 0.000 0.989 23 T CB 1.587 70.360 68.868 -0.158 0.000 1.005 23 T HN 0.581 nan 8.240 nan 0.000 0.442 24 Q N 3.863 123.613 119.800 -0.083 0.000 2.310 24 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 24 Q C -1.232 174.767 176.000 -0.002 0.000 1.025 24 Q CA -0.754 55.026 55.803 -0.039 0.000 0.772 24 Q CB 1.304 30.038 28.738 -0.008 0.000 1.253 24 Q HN 0.677 nan 8.270 nan 0.000 0.450 25 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 25 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 25 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 25 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 25 Y HN 0.000 nan 8.280 nan 0.000 0.758