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 3gxe_1_F DATA FIRST_RESID 260 DATA SEQUENCE GLXGMKGHRG F 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 260 G HA2 0.000 nan 3.960 nan 0.000 0.244 260 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 260 G C 0.000 174.901 174.900 0.002 0.000 0.946 260 G CA 0.000 45.101 45.100 0.002 0.000 0.502 264 M N 0.265 119.849 119.600 -0.027 0.000 2.531 264 M HA 0.507 4.988 4.480 0.001 0.000 0.286 264 M C -0.938 175.334 176.300 -0.048 0.000 1.232 264 M CA -0.802 54.465 55.300 -0.055 0.000 0.877 264 M CB 3.312 35.866 32.600 -0.077 0.000 1.726 264 M HN 0.731 nan 8.290 nan 0.000 0.463 265 K N 0.703 121.055 120.400 -0.080 0.000 2.477 265 K HA 0.974 5.295 4.320 0.001 0.000 0.255 265 K C -1.110 175.385 176.600 -0.174 0.000 0.952 265 K CA -0.918 55.348 56.287 -0.036 0.000 0.826 265 K CB 2.792 35.342 32.500 0.083 0.000 1.331 265 K HN 0.776 nan 8.250 nan 0.000 0.437 266 G N 1.024 109.785 108.800 -0.066 0.000 2.677 266 G HA2 0.681 4.641 3.960 0.001 0.000 0.291 266 G HA3 0.681 4.641 3.960 0.001 0.000 0.291 266 G C -1.966 173.000 174.900 0.110 0.000 1.435 266 G CA -0.685 44.307 45.100 -0.181 0.000 0.826 266 G HN 1.097 nan 8.290 nan 0.000 0.491 267 H N -2.157 117.004 119.070 0.152 0.000 3.020 267 H HA 0.532 5.089 4.556 0.001 0.000 0.303 267 H C -0.602 174.818 175.328 0.154 0.000 1.332 267 H CA -1.177 54.956 56.048 0.142 0.000 1.282 267 H CB 0.561 30.415 29.762 0.152 0.000 1.928 267 H HN 0.589 nan 8.280 nan 0.000 0.519 268 R N 0.557 121.193 120.500 0.228 0.000 2.538 268 R HA 0.358 4.699 4.340 0.001 0.000 0.282 268 R C 0.735 177.164 176.300 0.214 0.000 1.009 268 R CA 1.550 57.744 56.100 0.156 0.000 1.063 268 R CB 0.091 30.460 30.300 0.114 0.000 0.945 268 R HN 1.203 nan 8.270 nan 0.000 0.414 269 G N 2.174 111.049 108.800 0.124 0.000 2.132 269 G HA2 -0.299 3.661 3.960 0.001 0.000 0.228 269 G HA3 -0.299 3.661 3.960 0.001 0.000 0.228 269 G C -0.139 174.802 174.900 0.068 0.000 1.000 269 G CA -0.306 44.858 45.100 0.106 0.000 0.693 269 G HN 0.550 nan 8.290 nan 0.000 0.515 270 F N 0.000 119.857 119.950 -0.155 0.000 0.000 270 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 270 F CA 0.000 57.847 58.000 -0.255 0.000 0.000 270 F CB 0.000 38.685 39.000 -0.525 0.000 0.000 270 F HN 0.000 nan 8.300 nan 0.000 0.000