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 1qs3_1_A DATA FIRST_RESID 1 DATA SEQUENCE cANPAcGRHY S 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 c HA 0.000 4.558 4.570 -0.020 0.000 0.325 1 c C 0.000 174.083 174.090 -0.012 0.000 1.270 1 c CA 0.000 56.317 56.329 -0.019 0.000 1.963 1 c CB 0.000 42.498 42.510 -0.019 0.000 2.134 2 A N 2.623 125.437 122.820 -0.010 0.000 1.872 2 A HA -0.021 4.295 4.320 -0.007 0.000 0.214 2 A C -0.114 177.468 177.584 -0.004 0.000 1.187 2 A CA 1.244 53.277 52.037 -0.007 0.000 0.614 2 A CB 0.098 19.094 19.000 -0.006 0.000 0.826 2 A HN 0.337 8.480 8.150 -0.011 0.000 0.442 3 N N -0.016 118.683 118.700 -0.003 0.000 2.525 3 N HA 0.123 4.863 4.740 0.000 0.000 0.271 3 N C -1.336 174.175 175.510 0.003 0.000 1.194 3 N CA -1.142 51.909 53.050 0.000 0.000 0.964 3 N CB 0.458 38.945 38.487 0.001 0.000 1.126 3 N HN -0.403 7.975 8.380 -0.004 0.000 0.452 4 P HA -0.115 4.310 4.420 0.008 0.000 0.216 4 P C -0.462 176.845 177.300 0.013 0.000 1.153 4 P CA 0.886 63.991 63.100 0.009 0.000 0.844 4 P CB 0.398 32.103 31.700 0.009 0.000 0.787 5 A N -0.928 121.899 122.820 0.012 0.000 2.922 5 A HA 0.088 4.420 4.320 0.019 0.000 0.298 5 A C 0.430 178.022 177.584 0.014 0.000 1.588 5 A CA -0.496 51.550 52.037 0.015 0.000 1.288 5 A CB -1.198 17.809 19.000 0.013 0.000 1.130 5 A HN -0.087 8.069 8.150 0.009 0.000 0.557 6 c N 0.674 119.284 118.600 0.016 0.000 2.793 6 c HA 0.066 4.640 4.570 0.006 0.000 0.285 6 c C 0.287 174.388 174.090 0.018 0.000 1.325 6 c CA 0.366 56.702 56.329 0.012 0.000 1.694 6 c CB 0.085 42.598 42.510 0.005 0.000 2.151 6 c HN 0.346 8.588 8.230 0.020 0.000 0.532 7 G N -0.973 107.847 108.800 0.033 0.000 2.430 7 G HA2 0.036 4.017 3.960 0.036 0.000 0.300 7 G HA3 0.036 4.021 3.960 0.043 0.000 0.300 7 G C -2.367 172.577 174.900 0.074 0.000 1.330 7 G CA -0.441 44.686 45.100 0.045 0.000 0.813 7 G HN -0.538 7.776 8.290 0.039 0.000 0.487 8 R N 0.146 120.693 120.500 0.077 0.000 2.205 8 R HA 0.249 4.634 4.340 0.076 0.000 0.342 8 R C -0.797 175.588 176.300 0.143 0.000 1.058 8 R CA 0.110 56.260 56.100 0.082 0.000 0.904 8 R CB -0.345 29.981 30.300 0.043 0.000 1.089 8 R HN 0.076 8.385 8.270 0.064 0.000 0.471 9 H N 5.940 125.035 119.070 0.043 0.000 2.356 9 H HA 0.009 4.591 4.556 0.044 0.000 0.149 9 H C -0.933 174.449 175.328 0.091 0.000 1.057 9 H CA 0.084 56.170 56.048 0.063 0.000 1.093 9 H CB 1.587 31.392 29.762 0.071 0.000 0.960 9 H HN 0.342 8.730 8.280 0.179 0.000 0.316 10 Y N 2.137 122.465 120.300 0.046 0.000 2.316 10 Y HA 0.035 4.527 4.550 -0.096 0.000 0.331 10 Y C 0.123 176.021 175.900 -0.004 0.000 1.083 10 Y CA -0.011 58.084 58.100 -0.009 0.000 1.206 10 Y CB 0.533 39.034 38.460 0.067 0.000 1.195 10 Y HN -0.072 8.446 8.280 0.396 0.000 0.497 11 S N 0.000 115.331 115.700 -0.614 0.000 0.000 11 S HA 0.000 4.306 4.470 -0.273 0.000 0.000 11 S CA 0.000 57.902 58.200 -0.497 0.000 0.000 11 S CB 0.000 63.012 63.200 -0.313 0.000 0.000 11 S HN 0.000 7.895 8.310 -0.691 0.000 0.000