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 1d5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKXER QHLD 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 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 E N 3.611 123.812 120.200 0.000 0.000 2.156 2 E HA 0.083 nan 4.350 nan 0.000 0.279 2 E C -0.538 176.063 176.600 0.003 0.000 0.965 2 E CA -0.257 56.144 56.400 0.001 0.000 0.789 2 E CB 1.129 30.828 29.700 -0.001 0.000 1.098 2 E HN 0.029 8.389 8.360 -0.000 0.000 0.397 3 T N 1.383 115.939 114.554 0.004 0.000 2.849 3 T HA 0.161 nan 4.350 nan 0.000 0.284 3 T C 1.028 175.734 174.700 0.009 0.000 1.004 3 T CA -1.117 60.987 62.100 0.006 0.000 1.021 3 T CB 1.914 70.785 68.868 0.007 0.000 1.013 3 T HN 0.354 8.596 8.240 0.004 0.000 0.527 4 A N 1.132 123.959 122.820 0.012 0.000 1.969 4 A HA -0.088 nan 4.320 nan 0.000 0.218 4 A C 1.047 178.644 177.584 0.022 0.000 1.169 4 A CA 2.307 54.354 52.037 0.017 0.000 0.635 4 A CB -0.727 18.282 19.000 0.016 0.000 0.810 4 A HN 0.452 8.608 8.150 0.010 0.000 0.445 5 A N -2.627 120.204 122.820 0.018 0.000 1.929 5 A HA -0.083 nan 4.320 nan 0.000 0.216 5 A C 1.834 179.431 177.584 0.022 0.000 1.176 5 A CA 2.058 54.107 52.037 0.020 0.000 0.628 5 A CB -0.083 18.926 19.000 0.014 0.000 0.816 5 A HN -0.185 7.953 8.150 0.014 0.021 0.444 6 A N -1.759 121.071 122.820 0.015 0.000 1.898 6 A HA -0.201 nan 4.320 nan 0.000 0.216 6 A C 0.373 177.964 177.584 0.011 0.000 1.181 6 A CA 1.961 54.005 52.037 0.011 0.000 0.620 6 A CB -0.107 18.897 19.000 0.006 0.000 0.819 6 A HN -0.034 8.040 8.150 0.013 0.083 0.442 10 R N 1.471 121.965 120.500 -0.009 0.000 2.148 10 R HA -0.224 nan 4.340 nan 0.000 0.227 10 R C 1.696 177.950 176.300 -0.076 0.000 1.103 10 R CA 2.389 58.471 56.100 -0.031 0.000 0.983 10 R CB 0.252 30.535 30.300 -0.029 0.000 0.874 10 R HN -0.171 8.096 8.270 -0.004 0.000 0.451 11 Q N -3.298 116.419 119.800 -0.139 0.000 2.302 11 Q HA -0.121 nan 4.340 nan 0.000 0.202 11 Q C 0.816 176.524 176.000 -0.487 0.000 0.936 11 Q CA 1.720 57.322 55.803 -0.335 0.000 0.886 11 Q CB 0.837 29.279 28.738 -0.495 0.000 0.986 11 Q HN -0.348 7.832 8.270 -0.096 0.033 0.487 12 H N -4.620 114.450 119.070 -0.000 0.000 3.233 12 H HA 0.154 4.710 4.556 -0.000 0.000 0.263 12 H C -1.066 174.262 175.328 -0.000 0.000 1.168 12 H CA -0.204 55.844 56.048 -0.000 0.000 1.159 12 H CB 2.063 31.825 29.762 -0.000 0.000 1.593 12 H HN -0.505 7.756 8.280 -0.032 0.000 0.580 13 L N 2.265 123.540 121.223 0.087 0.000 2.272 13 L HA 0.154 nan 4.340 nan 0.000 0.289 13 L C -1.328 175.560 176.870 0.029 0.000 1.032 13 L CA -0.295 54.579 54.840 0.055 0.000 0.810 13 L CB 0.521 42.606 42.059 0.043 0.000 1.205 13 L HN -0.352 7.910 8.230 0.052 0.000 0.422 14 D N 0.000 120.416 120.400 0.027 0.000 6.856 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D CA 0.000 54.010 54.000 0.016 0.000 0.868 14 D CB 0.000 40.809 40.800 0.015 0.000 0.688 14 D HN 0.000 8.389 8.370 0.032 0.000 0.683