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 2w0p_1_C DATA FIRST_RESID 8 DATA SEQUENCE RVASSVFIT 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.004 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.302 30.300 0.004 0.000 0.687 9 V N -1.056 118.861 119.914 0.004 0.000 3.046 9 V HA 1.064 5.184 4.120 0.000 0.000 0.316 9 V C -0.369 175.729 176.094 0.006 0.000 1.104 9 V CA -0.942 61.361 62.300 0.005 0.000 1.006 9 V CB 2.093 33.919 31.823 0.005 0.000 1.058 9 V HN 0.901 nan 8.190 nan 0.000 0.440 10 A N 1.025 123.850 122.820 0.007 0.000 2.572 10 A HA 0.895 5.215 4.320 0.000 0.000 0.295 10 A C -0.577 177.014 177.584 0.011 0.000 1.072 10 A CA -0.524 51.519 52.037 0.009 0.000 0.691 10 A CB 1.947 20.953 19.000 0.010 0.000 1.291 10 A HN 1.077 nan 8.150 nan 0.000 0.404 11 S N 0.711 116.419 115.700 0.013 0.000 2.561 11 S HA 0.722 5.192 4.470 0.000 0.000 0.303 11 S C -0.642 173.971 174.600 0.021 0.000 1.110 11 S CA -0.435 57.774 58.200 0.016 0.000 1.034 11 S CB 1.582 64.790 63.200 0.013 0.000 1.010 11 S HN 0.694 nan 8.310 nan 0.000 0.482 12 S N 2.155 117.872 115.700 0.028 0.000 2.605 12 S HA 0.676 5.146 4.470 0.000 0.000 0.308 12 S C -0.464 174.170 174.600 0.056 0.000 1.113 12 S CA -0.795 57.429 58.200 0.040 0.000 1.049 12 S CB 1.443 64.667 63.200 0.041 0.000 1.001 12 S HN 0.741 nan 8.310 nan 0.000 0.480 13 V N 1.255 121.209 119.914 0.066 0.000 2.656 13 V HA 0.852 4.972 4.120 0.000 0.000 0.307 13 V C -1.173 174.996 176.094 0.126 0.000 1.051 13 V CA -0.947 61.401 62.300 0.081 0.000 0.893 13 V CB 1.500 33.346 31.823 0.039 0.000 0.999 13 V HN 0.762 nan 8.190 nan 0.000 0.426 14 F N 5.806 125.756 119.950 -0.000 0.000 2.507 14 F HA 0.860 5.387 4.527 -0.000 0.000 0.325 14 F C -0.919 174.881 175.800 -0.000 0.000 1.116 14 F CA -0.940 57.060 58.000 -0.000 0.000 0.930 14 F CB 1.686 40.686 39.000 -0.000 0.000 1.146 14 F HN 0.506 nan 8.300 nan 0.000 0.447 15 I N 5.414 125.593 120.570 -0.653 0.000 2.498 15 I HA 0.530 4.701 4.170 0.000 0.000 0.290 15 I C -0.185 175.635 176.117 -0.494 0.000 1.032 15 I CA -0.296 60.788 61.300 -0.361 0.000 1.073 15 I CB 1.206 39.073 38.000 -0.221 0.000 1.251 15 I HN 0.719 nan 8.210 nan 0.000 0.426 16 T N 0.000 114.449 114.554 -0.175 0.000 3.816 16 T HA 0.000 4.350 4.350 0.000 0.000 0.228 16 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 16 T CB 0.000 68.934 68.868 0.110 0.000 0.612 16 T HN 0.000 nan 8.240 nan 0.000 0.658