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 2r0w_1_Q 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 0.000 177.632 177.584 0.079 0.000 1.274 2 A CA 0.000 52.068 52.037 0.052 0.000 0.836 2 A CB 0.000 19.024 19.000 0.041 0.000 0.831 3 E N 0.016 120.261 120.200 0.074 0.000 2.338 3 E HA 0.439 4.787 4.350 -0.002 0.000 0.272 3 E C -0.855 175.826 176.600 0.135 0.000 1.029 3 E CA -0.564 55.902 56.400 0.110 0.000 0.872 3 E CB 0.411 30.160 29.700 0.082 0.000 1.015 3 E HN 0.290 nan 8.360 nan 0.000 0.417 4 F N 3.259 123.232 119.950 0.038 0.000 2.410 4 F HA 0.200 4.728 4.527 0.001 0.000 0.334 4 F C 0.535 176.278 175.800 -0.096 0.000 1.134 4 F CA -0.290 57.692 58.000 -0.030 0.000 1.227 4 F CB 0.728 39.720 39.000 -0.013 0.000 1.194 4 F HN 0.365 nan 8.300 nan 0.000 0.571 5 R N 4.794 124.753 120.500 -0.900 0.000 2.267 5 R HA 0.234 4.573 4.340 -0.002 0.000 0.319 5 R C -1.244 174.634 176.300 -0.704 0.000 1.067 5 R CA -0.130 55.596 56.100 -0.623 0.000 0.936 5 R CB -0.020 29.908 30.300 -0.619 0.000 1.006 5 R HN 0.681 nan 8.270 nan 0.000 0.452 6 H N 1.818 120.849 119.070 -0.066 0.000 2.895 6 H HA 0.175 4.729 4.556 -0.003 0.000 0.373 6 H C -0.936 174.384 175.328 -0.012 0.000 1.174 6 H CA -0.947 55.101 56.048 0.000 0.000 1.144 6 H CB 1.849 31.649 29.762 0.063 0.000 1.793 6 H HN 0.556 nan 8.280 nan 0.000 0.551 7 D N 0.791 121.262 120.400 0.119 0.000 2.389 7 D HA 0.119 4.758 4.640 -0.002 0.000 0.247 7 D C 0.333 176.672 176.300 0.065 0.000 1.128 7 D CA 0.241 54.278 54.000 0.061 0.000 0.884 7 D CB 0.996 41.821 40.800 0.043 0.000 1.194 7 D HN 0.310 nan 8.370 nan 0.000 0.441 8 S N 0.000 115.724 115.700 0.040 0.000 2.498 8 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 8 S CA 0.000 58.218 58.200 0.030 0.000 1.107 8 S CB 0.000 63.212 63.200 0.020 0.000 0.593 8 S HN 0.000 nan 8.310 nan 0.000 0.517