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 2grm_1_D DATA FIRST_RESID 1 DATA SEQUENCE AITLIFI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 I N 2.510 123.075 120.570 -0.008 0.000 2.291 2 I HA 0.326 4.496 4.170 0.000 0.000 0.292 2 I C 0.139 176.245 176.117 -0.018 0.000 1.064 2 I CA 0.258 61.549 61.300 -0.015 0.000 1.269 2 I CB -0.197 37.796 38.000 -0.013 0.000 1.418 2 I HN 0.466 nan 8.210 nan 0.000 0.485 3 T N 7.151 121.687 114.554 -0.029 0.000 2.794 3 T HA 0.283 4.634 4.350 0.000 0.000 0.296 3 T C 0.401 175.056 174.700 -0.074 0.000 0.949 3 T CA -0.412 61.666 62.100 -0.036 0.000 1.101 3 T CB 0.689 69.535 68.868 -0.037 0.000 0.905 3 T HN 0.143 nan 8.240 nan 0.000 0.516 4 L N 4.872 126.056 121.223 -0.065 0.000 2.283 4 L HA 0.439 4.779 4.340 0.000 0.000 0.287 4 L C 0.263 176.958 176.870 -0.292 0.000 1.073 4 L CA -0.027 54.716 54.840 -0.161 0.000 0.822 4 L CB 0.159 42.246 42.059 0.046 0.000 1.186 4 L HN 0.656 nan 8.230 nan 0.000 0.436 5 I N 3.931 124.207 120.570 -0.490 0.000 2.336 5 I HA 0.310 4.480 4.170 0.000 0.000 0.292 5 I C -0.904 174.791 176.117 -0.703 0.000 0.991 5 I CA -0.286 60.771 61.300 -0.405 0.000 1.227 5 I CB 0.849 38.713 38.000 -0.226 0.000 1.366 5 I HN 0.415 nan 8.210 nan 0.000 0.466 6 F N 8.368 128.318 119.950 -0.000 0.000 2.593 6 F HA 0.268 4.795 4.527 -0.000 0.000 0.336 6 F C 0.169 175.969 175.800 -0.000 0.000 1.491 6 F CA -0.876 57.124 58.000 -0.000 0.000 1.114 6 F CB 0.277 39.277 39.000 -0.000 0.000 1.468 6 F HN 0.301 nan 8.300 nan 0.000 0.579 7 I N 0.000 120.629 120.570 0.098 0.000 2.984 7 I HA 0.000 4.170 4.170 0.000 0.000 0.288 7 I CA 0.000 61.340 61.300 0.067 0.000 1.566 7 I CB 0.000 38.015 38.000 0.025 0.000 1.214 7 I HN 0.000 nan 8.210 nan 0.000 0.494