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 2brr_1_P DATA FIRST_RESID 3 DATA SEQUENCE VVNNKVATH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.104 176.094 0.017 0.000 1.182 3 V CA 0.000 62.308 62.300 0.013 0.000 1.235 3 V CB 0.000 31.834 31.823 0.018 0.000 1.184 4 V N 1.930 121.852 119.914 0.013 0.000 2.531 4 V HA 0.653 4.773 4.120 0.000 0.000 0.301 4 V C -0.668 175.431 176.094 0.009 0.000 1.034 4 V CA -0.326 61.982 62.300 0.015 0.000 0.865 4 V CB 1.958 33.790 31.823 0.016 0.000 0.995 4 V HN 0.558 nan 8.190 nan 0.000 0.424 5 N N 4.499 123.203 118.700 0.007 0.000 2.442 5 N HA 0.273 5.013 4.740 0.000 0.000 0.274 5 N C 0.144 175.656 175.510 0.003 0.000 1.002 5 N CA -0.237 52.814 53.050 0.002 0.000 0.910 5 N CB 1.081 39.567 38.487 -0.003 0.000 1.244 5 N HN 0.747 nan 8.380 nan 0.000 0.492 6 N N 3.396 122.098 118.700 0.004 0.000 2.714 6 N HA -0.216 4.524 4.740 0.000 0.000 0.252 6 N C -0.442 175.072 175.510 0.007 0.000 1.014 6 N CA 1.059 54.111 53.050 0.004 0.000 0.735 6 N CB -0.357 38.132 38.487 0.002 0.000 0.924 6 N HN 0.829 nan 8.380 nan 0.000 0.540 7 K N -3.761 116.645 120.400 0.010 0.000 3.553 7 K HA -0.205 4.115 4.320 0.000 0.000 0.303 7 K C -0.258 176.356 176.600 0.023 0.000 1.327 7 K CA 1.270 57.566 56.287 0.015 0.000 0.983 7 K CB -1.168 31.340 32.500 0.013 0.000 1.275 7 K HN 0.165 nan 8.250 nan 0.000 0.453 8 V N 1.617 121.544 119.914 0.021 0.000 2.389 8 V HA 0.475 4.595 4.120 0.000 0.000 0.264 8 V C 0.662 176.780 176.094 0.040 0.000 1.049 8 V CA -0.017 62.302 62.300 0.031 0.000 0.932 8 V CB 1.082 32.910 31.823 0.008 0.000 1.011 8 V HN 0.312 nan 8.190 nan 0.000 0.475 9 A N 3.817 126.681 122.820 0.075 0.000 2.295 9 A HA 0.642 4.962 4.320 0.000 0.000 0.318 9 A C 0.497 178.165 177.584 0.141 0.000 1.134 9 A CA -0.311 51.775 52.037 0.082 0.000 0.827 9 A CB 0.923 19.964 19.000 0.068 0.000 1.136 9 A HN 0.727 nan 8.150 nan 0.000 0.493 10 T N 0.778 115.393 114.554 0.102 0.000 2.939 10 T HA 0.142 4.492 4.350 0.000 0.000 0.319 10 T C 0.333 175.178 174.700 0.243 0.000 1.082 10 T CA 0.599 62.770 62.100 0.118 0.000 1.133 10 T CB -0.358 68.548 68.868 0.063 0.000 1.019 10 T HN 0.599 nan 8.240 nan 0.000 0.548 11 H N 0.000 119.070 119.070 -0.000 0.000 2.539 11 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 11 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 11 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 11 H HN 0.000 nan 8.280 nan 0.000 0.496