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 1f58_1_P DATA FIRST_RESID 313 DATA SEQUENCE RIHIXXGPGR XFY 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 313 R HA 0.000 nan 4.340 nan 0.000 0.208 313 R C 0.000 176.225 176.300 -0.125 0.000 0.893 313 R CA 0.000 56.046 56.100 -0.091 0.000 0.921 313 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 314 I N -1.491 118.978 120.570 -0.169 0.000 2.569 314 I HA 0.575 4.746 4.170 0.000 0.000 0.296 314 I C -1.178 174.807 176.117 -0.220 0.000 1.028 314 I CA -1.246 59.978 61.300 -0.127 0.000 1.082 314 I CB 2.277 40.256 38.000 -0.035 0.000 1.264 314 I HN 0.670 nan 8.210 nan 0.000 0.429 315 H N 5.851 124.953 119.070 0.053 0.000 2.623 315 H HA 0.658 5.214 4.556 0.000 0.000 0.299 315 H C -0.412 174.968 175.328 0.087 0.000 1.052 315 H CA -0.199 55.892 56.048 0.071 0.000 1.231 315 H CB 1.217 31.009 29.762 0.049 0.000 1.389 315 H HN 0.493 nan 8.280 nan 0.000 0.469 320 P HA -0.015 nan 4.420 nan 0.000 0.222 320 P C 1.501 178.537 177.300 -0.441 0.000 1.147 320 P CA 1.481 64.110 63.100 -0.785 0.000 0.790 320 P CB 0.334 31.725 31.700 -0.514 0.000 0.780 321 G N -0.771 107.902 108.800 -0.211 0.000 3.042 321 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 321 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 321 G C 0.943 175.804 174.900 -0.064 0.000 1.166 321 G CA -0.231 44.799 45.100 -0.117 0.000 0.767 321 G HN 0.109 nan 8.290 nan 0.000 0.546 325 Y N 0.000 120.343 120.300 0.072 0.000 0.000 325 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 325 Y CA 0.000 58.132 58.100 0.053 0.000 0.000 325 Y CB 0.000 38.470 38.460 0.017 0.000 0.000 325 Y HN 0.000 nan 8.280 nan 0.000 0.000