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 1z3m_1_S DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKXER QHXDS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.287 56.287 0.001 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 E N 2.427 122.627 120.200 0.001 0.000 2.146 2 E HA 0.191 4.543 4.350 0.003 0.000 0.282 2 E C -0.772 175.831 176.600 0.004 0.000 0.989 2 E CA -0.419 55.982 56.400 0.002 0.000 0.799 2 E CB 1.219 30.919 29.700 -0.000 0.000 1.088 2 E HN 0.456 nan 8.360 nan 0.000 0.397 3 T N 1.183 115.740 114.554 0.005 0.000 2.766 3 T HA 0.281 4.633 4.350 0.003 0.000 0.295 3 T C 1.270 175.976 174.700 0.011 0.000 1.024 3 T CA -0.049 62.055 62.100 0.007 0.000 1.018 3 T CB 1.517 70.389 68.868 0.007 0.000 1.002 3 T HN 0.471 nan 8.240 nan 0.000 0.532 4 A N 1.133 123.961 122.820 0.012 0.000 1.933 4 A HA 0.192 4.515 4.320 0.003 0.000 0.218 4 A C 2.643 180.241 177.584 0.023 0.000 1.175 4 A CA 1.731 53.779 52.037 0.018 0.000 0.628 4 A CB -1.508 17.502 19.000 0.016 0.000 0.814 4 A HN 1.237 nan 8.150 nan 0.000 0.444 5 A N -0.199 122.632 122.820 0.019 0.000 1.898 5 A HA 0.202 4.525 4.320 0.003 0.000 0.216 5 A C 2.472 180.069 177.584 0.023 0.000 1.181 5 A CA 1.923 53.972 52.037 0.021 0.000 0.620 5 A CB -0.897 18.112 19.000 0.014 0.000 0.819 5 A HN 1.007 nan 8.150 nan 0.000 0.442 6 A N -0.367 122.463 122.820 0.017 0.000 1.930 6 A HA 0.012 4.334 4.320 0.003 0.000 0.217 6 A C 1.577 179.169 177.584 0.013 0.000 1.175 6 A CA 1.385 53.430 52.037 0.013 0.000 0.627 6 A CB -0.333 18.671 19.000 0.007 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 10 R N 1.870 122.367 120.500 -0.006 0.000 2.091 10 R HA -0.108 4.234 4.340 0.003 0.000 0.238 10 R C 1.907 178.161 176.300 -0.076 0.000 1.136 10 R CA 2.124 58.206 56.100 -0.031 0.000 0.959 10 R CB 0.081 30.363 30.300 -0.030 0.000 0.856 10 R HN 0.172 nan 8.270 nan 0.000 0.437 11 Q N -1.190 118.526 119.800 -0.139 0.000 2.269 11 Q HA 0.009 4.351 4.340 0.003 0.000 0.201 11 Q C 0.233 175.943 176.000 -0.484 0.000 0.946 11 Q CA 0.618 56.217 55.803 -0.339 0.000 0.877 11 Q CB 0.319 28.753 28.738 -0.506 0.000 0.963 11 Q HN 0.476 nan 8.270 nan 0.000 0.472 15 S N 0.000 115.707 115.700 0.012 0.000 0.000 15 S HA 0.000 4.472 4.470 0.003 0.000 0.000 15 S CA 0.000 58.206 58.200 0.009 0.000 0.000 15 S CB 0.000 63.205 63.200 0.009 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000