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 1qmz_1_F DATA FIRST_RESID 2 DATA SEQUENCE HHASPRK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.165 175.328 -0.271 0.000 0.993 2 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 2 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 3 H N 0.090 119.243 119.070 0.138 0.000 2.567 3 H HA 0.575 5.131 4.556 -0.000 0.000 0.345 3 H C -0.052 175.316 175.328 0.066 0.000 1.169 3 H CA -0.528 55.564 56.048 0.073 0.000 1.227 3 H CB 2.238 32.025 29.762 0.042 0.000 1.607 3 H HN 0.674 nan 8.280 nan 0.000 0.534 4 A N 1.372 124.272 122.820 0.133 0.000 2.287 4 A HA 0.271 4.591 4.320 -0.000 0.000 0.273 4 A C 0.219 177.858 177.584 0.091 0.000 1.091 4 A CA -0.508 51.579 52.037 0.083 0.000 0.817 4 A CB 0.259 19.289 19.000 0.050 0.000 1.069 4 A HN 0.671 nan 8.150 nan 0.000 0.492 5 S N 2.001 117.737 115.700 0.060 0.000 2.549 5 S HA 0.350 4.820 4.470 -0.000 0.000 0.283 5 S C -2.077 172.546 174.600 0.039 0.000 1.320 5 S CA -0.495 57.733 58.200 0.046 0.000 1.058 5 S CB -0.170 63.049 63.200 0.032 0.000 0.882 5 S HN 0.631 nan 8.310 nan 0.000 0.498 6 P HA 0.149 nan 4.420 nan 0.000 0.271 6 P C -0.497 176.814 177.300 0.019 0.000 1.216 6 P CA -0.369 62.745 63.100 0.024 0.000 0.771 6 P CB 0.405 32.115 31.700 0.016 0.000 0.864 7 R N 2.439 122.950 120.500 0.017 0.000 2.221 7 R HA 0.268 4.608 4.340 -0.000 0.000 0.327 7 R C 0.175 176.482 176.300 0.010 0.000 1.033 7 R CA -0.666 55.443 56.100 0.014 0.000 0.887 7 R CB 0.628 30.937 30.300 0.016 0.000 1.057 7 R HN 0.270 nan 8.270 nan 0.000 0.455 8 K N 0.000 120.405 120.400 0.008 0.000 2.780 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K CA 0.000 56.291 56.287 0.007 0.000 0.838 8 K CB 0.000 32.503 32.500 0.005 0.000 1.064 8 K HN 0.000 nan 8.250 nan 0.000 0.543