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 3bkj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEFRHDS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.626 177.584 0.070 0.000 1.274 2 A CA 0.000 52.064 52.037 0.045 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 E N 0.928 121.172 120.200 0.074 0.000 2.366 3 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 3 E C -0.626 176.065 176.600 0.151 0.000 1.051 3 E CA -0.266 56.202 56.400 0.112 0.000 0.884 3 E CB 0.872 30.630 29.700 0.096 0.000 1.006 3 E HN 0.521 nan 8.360 nan 0.000 0.417 4 F N 2.733 122.683 119.950 -0.001 0.000 2.471 4 F HA 0.059 4.586 4.527 0.000 0.000 0.353 4 F C 0.725 176.442 175.800 -0.139 0.000 1.113 4 F CA -0.216 57.735 58.000 -0.081 0.000 1.262 4 F CB 0.512 39.450 39.000 -0.103 0.000 1.146 4 F HN 0.298 nan 8.300 nan 0.000 0.578 5 R N 4.632 124.740 120.500 -0.654 0.000 2.442 5 R HA 0.197 4.537 4.340 -0.000 0.000 0.291 5 R C -1.583 174.251 176.300 -0.778 0.000 1.069 5 R CA -0.176 55.598 56.100 -0.543 0.000 1.022 5 R CB 0.091 30.132 30.300 -0.431 0.000 0.976 5 R HN 0.796 nan 8.270 nan 0.000 0.443 6 H N 2.196 121.152 119.070 -0.190 0.000 2.658 6 H HA 0.237 4.793 4.556 -0.001 0.000 0.337 6 H C -0.927 174.354 175.328 -0.079 0.000 1.009 6 H CA -0.794 55.187 56.048 -0.112 0.000 1.231 6 H CB 1.517 31.267 29.762 -0.020 0.000 1.508 6 H HN 0.612 nan 8.280 nan 0.000 0.517 7 D N 0.999 121.414 120.400 0.025 0.000 2.354 7 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 7 D C 0.334 176.652 176.300 0.030 0.000 1.138 7 D CA -0.098 53.906 54.000 0.007 0.000 0.958 7 D CB 1.298 42.088 40.800 -0.017 0.000 1.144 7 D HN 0.573 nan 8.370 nan 0.000 0.458 8 S N 0.000 115.709 115.700 0.014 0.000 2.498 8 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 8 S CA 0.000 58.208 58.200 0.013 0.000 1.107 8 S CB 0.000 63.206 63.200 0.010 0.000 0.593 8 S HN 0.000 nan 8.310 nan 0.000 0.517