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 2foj_1_B DATA FIRST_RESID 361 DATA SEQUENCE GARAHSS 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 361 G HA2 0.000 nan 3.960 nan 0.000 0.244 361 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 361 G C 0.000 174.912 174.900 0.020 0.000 0.946 361 G CA 0.000 45.110 45.100 0.016 0.000 0.502 362 A N 2.996 125.834 122.820 0.030 0.000 3.007 362 A HA 0.815 5.135 4.320 0.000 0.000 0.314 362 A C 0.476 178.088 177.584 0.047 0.000 1.153 362 A CA -0.248 51.807 52.037 0.031 0.000 0.780 362 A CB 0.345 19.360 19.000 0.024 0.000 1.258 362 A HN 1.924 nan 8.150 nan 0.000 0.460 363 R N 0.353 120.882 120.500 0.048 0.000 2.823 363 R HA -0.099 4.241 4.340 0.000 0.000 0.294 363 R C 0.054 176.447 176.300 0.155 0.000 0.952 363 R CA 0.559 56.699 56.100 0.067 0.000 0.695 363 R CB -1.620 28.699 30.300 0.031 0.000 1.795 363 R HN 1.934 nan 8.270 nan 0.000 0.468 364 A N 3.526 126.420 122.820 0.123 0.000 2.366 364 A HA 0.531 4.851 4.320 0.000 0.000 0.249 364 A C 0.294 177.994 177.584 0.194 0.000 1.084 364 A CA 0.636 52.745 52.037 0.119 0.000 0.794 364 A CB 0.302 19.319 19.000 0.028 0.000 1.034 364 A HN 0.868 nan 8.150 nan 0.000 0.491 365 H N -1.305 117.765 119.070 -0.000 0.000 2.883 365 H HA 0.494 5.050 4.556 -0.000 0.000 0.277 365 H C -0.972 174.357 175.328 -0.000 0.000 1.451 365 H CA -0.430 55.618 56.048 -0.000 0.000 1.157 365 H CB 0.032 29.794 29.762 -0.000 0.000 1.851 365 H HN 0.489 nan 8.280 nan 0.000 0.566 366 S N 0.717 116.441 115.700 0.041 0.000 2.601 366 S HA 0.295 4.765 4.470 0.000 0.000 0.271 366 S C 0.704 175.295 174.600 -0.014 0.000 1.305 366 S CA -0.124 58.067 58.200 -0.015 0.000 1.022 366 S CB 0.900 64.121 63.200 0.034 0.000 0.940 366 S HN 0.759 nan 8.310 nan 0.000 0.525 367 S N 0.000 115.674 115.700 -0.043 0.000 2.498 367 S HA 0.000 4.470 4.470 0.000 0.000 0.327 367 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 367 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 367 S HN 0.000 nan 8.310 nan 0.000 0.517