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 2bj4_1_C DATA FIRST_RESID 1 DATA SEQUENCE LTSRDFGSWY A 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 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.932 176.870 0.103 0.000 1.165 1 L CA 0.000 54.881 54.840 0.069 0.000 0.813 1 L CB 0.000 42.119 42.059 0.100 0.000 0.961 2 T N -0.831 113.799 114.554 0.125 0.000 2.716 2 T HA 0.442 4.792 4.350 -0.000 0.000 0.286 2 T C 1.050 175.916 174.700 0.277 0.000 1.052 2 T CA 0.058 62.247 62.100 0.148 0.000 1.024 2 T CB 1.223 70.133 68.868 0.070 0.000 1.349 2 T HN 0.769 nan 8.240 nan 0.000 0.525 3 S N 0.216 116.072 115.700 0.261 0.000 2.402 3 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 3 S C 1.976 176.917 174.600 0.569 0.000 1.030 3 S CA 0.666 59.108 58.200 0.403 0.000 1.003 3 S CB -0.737 62.681 63.200 0.363 0.000 0.813 3 S HN 0.610 nan 8.310 nan 0.000 0.477 4 R N 1.661 122.269 120.500 0.180 0.000 2.139 4 R HA -0.048 4.292 4.340 -0.000 0.000 0.243 4 R C 1.136 177.358 176.300 -0.131 0.000 1.145 4 R CA 1.512 57.393 56.100 -0.365 0.000 0.976 4 R CB -0.952 29.027 30.300 -0.535 0.000 0.866 4 R HN 0.627 nan 8.270 nan 0.000 0.449 5 D N -0.846 119.577 120.400 0.038 0.000 2.363 5 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 5 D C -0.177 175.986 176.300 -0.228 0.000 1.020 5 D CA 0.571 54.502 54.000 -0.115 0.000 0.892 5 D CB 0.086 40.769 40.800 -0.196 0.000 0.900 5 D HN 0.019 nan 8.370 nan 0.000 0.531 6 F N -0.076 119.995 119.950 0.201 0.000 2.561 6 F HA 0.478 5.005 4.527 -0.000 0.000 0.321 6 F C 1.267 177.239 175.800 0.287 0.000 1.065 6 F CA -0.484 57.632 58.000 0.193 0.000 0.934 6 F CB 1.838 40.920 39.000 0.138 0.000 1.215 6 F HN -0.029 nan 8.300 nan 0.000 0.471 7 G N 1.059 110.053 108.800 0.324 0.000 2.697 7 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.240 7 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.240 7 G C -0.590 174.397 174.900 0.144 0.000 1.346 7 G CA -0.300 44.892 45.100 0.152 0.000 0.887 7 G HN 0.875 nan 8.290 nan 0.000 0.569 8 S N -1.029 114.638 115.700 -0.055 0.000 2.565 8 S HA 0.750 5.220 4.470 -0.000 0.000 0.290 8 S C -0.928 173.511 174.600 -0.268 0.000 1.150 8 S CA -0.185 57.993 58.200 -0.037 0.000 1.058 8 S CB 0.638 63.778 63.200 -0.099 0.000 1.032 8 S HN 0.729 nan 8.310 nan 0.000 0.510 9 W N 3.171 124.427 121.300 -0.074 0.000 2.819 9 W HA 0.484 5.144 4.660 -0.000 0.000 0.337 9 W C 0.184 176.673 176.519 -0.049 0.000 1.077 9 W CA -0.721 56.585 57.345 -0.066 0.000 1.226 9 W CB 0.425 29.886 29.460 0.002 0.000 1.419 9 W HN 0.742 nan 8.180 nan 0.000 0.502 10 Y N 1.518 121.921 120.300 0.171 0.000 2.207 10 Y HA 0.002 4.551 4.550 -0.000 0.000 0.287 10 Y C 1.404 177.381 175.900 0.129 0.000 1.156 10 Y CA 1.675 59.842 58.100 0.112 0.000 1.182 10 Y CB -0.623 37.883 38.460 0.077 0.000 0.979 10 Y HN 0.371 nan 8.280 nan 0.000 0.521 11 A N 0.000 123.018 122.820 0.331 0.000 0.000 11 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 11 A CA 0.000 52.159 52.037 0.204 0.000 0.000 11 A CB 0.000 19.097 19.000 0.162 0.000 0.000 11 A HN 0.000 nan 8.150 nan 0.000 0.000