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 2bqz_1_F DATA FIRST_RESID 17 DATA SEQUENCE RHRXVLRDNY 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.337 176.300 0.062 0.000 0.893 17 R CA 0.000 56.102 56.100 0.003 0.000 0.921 17 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 18 H N -0.760 118.309 119.070 -0.002 0.000 2.959 18 H HA 0.824 5.380 4.556 0.000 0.000 0.296 18 H C -0.474 174.853 175.328 -0.002 0.000 1.421 18 H CA -1.052 54.995 56.048 -0.002 0.000 1.206 18 H CB 1.574 31.335 29.762 -0.002 0.000 1.891 18 H HN 0.711 nan 8.280 nan 0.000 0.573 22 L N 5.568 126.793 121.223 0.002 0.000 2.462 22 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 22 L C 0.428 177.298 176.870 0.000 0.000 1.166 22 L CA 0.877 55.717 54.840 -0.000 0.000 0.880 22 L CB 0.184 42.238 42.059 -0.008 0.000 1.142 22 L HN 0.670 nan 8.230 nan 0.000 0.473 23 R N 4.650 125.153 120.500 0.005 0.000 2.415 23 R HA 0.411 4.751 4.340 -0.000 0.000 0.292 23 R C -0.849 175.459 176.300 0.014 0.000 1.295 23 R CA -0.235 55.870 56.100 0.009 0.000 1.137 23 R CB 0.835 31.140 30.300 0.009 0.000 1.135 23 R HN 0.942 nan 8.270 nan 0.000 0.560 24 D N 0.536 120.948 120.400 0.021 0.000 3.087 24 D HA -0.081 4.559 4.640 -0.000 0.000 0.069 24 D C -1.128 175.203 176.300 0.052 0.000 1.569 24 D CA -0.249 53.770 54.000 0.032 0.000 0.658 24 D CB -0.133 40.682 40.800 0.025 0.000 3.191 24 D HN 0.282 nan 8.370 nan 0.000 0.215 25 N N -1.091 117.635 118.700 0.045 0.000 5.411 25 N HA -0.100 4.640 4.740 -0.000 0.000 0.369 25 N C -1.395 174.207 175.510 0.154 0.000 1.223 25 N CA 1.522 54.598 53.050 0.043 0.000 2.614 25 N CB -0.567 37.900 38.487 -0.033 0.000 0.550 25 N HN 0.669 nan 8.380 nan 0.000 0.736 26 Y N 0.000 120.301 120.300 0.002 0.000 2.660 26 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 26 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 26 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 26 Y HN 0.000 nan 8.280 nan 0.000 0.758