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 3m17_1_L DATA FIRST_RESID 1 DATA SEQUENCE RFXTGHFGXX YPC 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.009 176.300 -0.485 0.000 0.893 1 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 1 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 5 G N -0.381 108.606 108.800 0.311 0.000 2.557 5 G HA2 0.429 4.389 3.960 0.001 0.000 0.292 5 G HA3 0.429 4.389 3.960 0.001 0.000 0.292 5 G C 0.490 175.416 174.900 0.044 0.000 1.237 5 G CA -0.166 45.019 45.100 0.142 0.000 0.978 5 G HN 1.113 nan 8.290 nan 0.000 0.498 6 H N -0.921 118.055 119.070 -0.157 0.000 2.456 6 H HA 0.021 4.579 4.556 0.002 0.000 0.296 6 H C 1.125 176.150 175.328 -0.506 0.000 1.079 6 H CA 1.564 57.390 56.048 -0.371 0.000 1.322 6 H CB -0.003 29.427 29.762 -0.553 0.000 1.388 6 H HN 0.309 nan 8.280 nan 0.000 0.538 7 F N -0.260 119.728 119.950 0.064 0.000 2.654 7 F HA 0.393 4.920 4.527 -0.001 0.000 0.303 7 F C 1.176 177.010 175.800 0.057 0.000 1.099 7 F CA 0.491 58.511 58.000 0.033 0.000 1.270 7 F CB 0.826 39.877 39.000 0.085 0.000 1.024 7 F HN 0.402 nan 8.300 nan 0.000 0.548 12 P HA 0.259 nan 4.420 nan 0.000 0.266 12 P C -0.662 176.671 177.300 0.055 0.000 1.195 12 P CA 0.091 63.243 63.100 0.087 0.000 0.768 12 P CB 0.380 32.127 31.700 0.079 0.000 0.838 13 C N 0.000 119.262 119.300 -0.063 0.000 0.000 13 C HA 0.000 4.461 4.460 0.001 0.000 0.000 13 C CA 0.000 59.002 59.018 -0.027 0.000 0.000 13 C CB 0.000 27.752 27.740 0.020 0.000 0.000 13 C HN 0.000 nan 8.230 nan 0.000 0.000