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 3bfq_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADSTITIRGY VRDNR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 D N 0.693 121.094 120.400 0.001 0.000 2.183 2 D HA 0.234 4.878 4.640 0.007 0.000 0.205 2 D C 0.421 176.722 176.300 0.001 0.000 0.962 2 D CA 1.551 55.552 54.000 0.001 0.000 0.849 2 D CB 0.323 41.123 40.800 0.001 0.000 0.978 2 D HN 0.281 nan 8.370 nan 0.000 0.488 3 S N -1.044 114.656 115.700 0.001 0.000 2.569 3 S HA 0.578 5.052 4.470 0.007 0.000 0.280 3 S C -0.572 174.029 174.600 0.002 0.000 1.111 3 S CA -0.657 57.544 58.200 0.002 0.000 0.887 3 S CB 2.764 65.965 63.200 0.001 0.000 1.095 3 S HN -0.144 nan 8.310 nan 0.000 0.476 4 T N 1.981 116.537 114.554 0.002 0.000 2.879 4 T HA 0.501 4.856 4.350 0.007 0.000 0.290 4 T C -0.647 174.054 174.700 0.003 0.000 0.993 4 T CA -0.342 61.759 62.100 0.002 0.000 0.975 4 T CB 0.527 69.396 68.868 0.003 0.000 0.981 4 T HN 0.435 nan 8.240 nan 0.000 0.439 5 I N 3.073 123.644 120.570 0.003 0.000 2.315 5 I HA 0.296 4.470 4.170 0.007 0.000 0.291 5 I C 0.427 176.547 176.117 0.004 0.000 1.006 5 I CA -0.365 60.937 61.300 0.003 0.000 1.265 5 I CB 1.208 39.209 38.000 0.003 0.000 1.387 5 I HN 0.476 nan 8.210 nan 0.000 0.475 6 T N 7.446 122.003 114.554 0.005 0.000 2.795 6 T HA 0.604 4.959 4.350 0.007 0.000 0.282 6 T C -0.114 174.590 174.700 0.007 0.000 0.980 6 T CA -0.285 61.819 62.100 0.006 0.000 1.012 6 T CB 0.922 69.794 68.868 0.007 0.000 0.936 6 T HN 0.262 nan 8.240 nan 0.000 0.457 7 I N 4.168 124.743 120.570 0.008 0.000 2.433 7 I HA 0.642 4.816 4.170 0.007 0.000 0.292 7 I C -0.132 175.992 176.117 0.013 0.000 1.001 7 I CA -1.058 60.248 61.300 0.009 0.000 1.119 7 I CB 1.591 39.594 38.000 0.005 0.000 1.289 7 I HN 0.578 nan 8.210 nan 0.000 0.438 8 R N 4.340 124.851 120.500 0.018 0.000 2.698 8 R HA 0.979 5.323 4.340 0.007 0.000 0.275 8 R C -0.724 175.599 176.300 0.038 0.000 1.001 8 R CA -0.780 55.337 56.100 0.029 0.000 0.896 8 R CB 1.795 32.114 30.300 0.031 0.000 1.218 8 R HN 0.757 nan 8.270 nan 0.000 0.462 9 G N 0.129 108.963 108.800 0.058 0.000 2.427 9 G HA2 0.391 4.355 3.960 0.007 0.000 0.306 9 G HA3 0.391 4.355 3.960 0.007 0.000 0.306 9 G C -2.228 172.762 174.900 0.150 0.000 1.280 9 G CA -0.637 44.513 45.100 0.083 0.000 0.837 9 G HN 0.546 nan 8.290 nan 0.000 0.482 10 Y N -0.790 119.510 120.300 -0.000 0.000 2.513 10 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 10 Y C -0.883 175.017 175.900 -0.000 0.000 1.055 10 Y CA -0.788 57.312 58.100 -0.000 0.000 1.020 10 Y CB 2.399 40.859 38.460 -0.000 0.000 1.301 10 Y HN 0.458 nan 8.280 nan 0.000 0.453 11 V N 6.549 126.182 119.914 -0.468 0.000 2.347 11 V HA 0.487 4.612 4.120 0.007 0.000 0.280 11 V C -0.265 175.729 176.094 -0.168 0.000 1.021 11 V CA -0.644 61.520 62.300 -0.226 0.000 0.847 11 V CB 1.173 32.864 31.823 -0.219 0.000 0.990 11 V HN 0.685 nan 8.190 nan 0.000 0.444 12 R N 3.082 123.649 120.500 0.111 0.000 2.407 12 R HA 0.481 4.826 4.340 0.007 0.000 0.303 12 R C -1.186 175.169 176.300 0.091 0.000 0.981 12 R CA -0.501 55.726 56.100 0.212 0.000 0.905 12 R CB 1.174 31.606 30.300 0.220 0.000 1.099 12 R HN 0.709 nan 8.270 nan 0.000 0.459 13 D N 2.744 123.196 120.400 0.087 0.000 2.469 13 D HA 0.193 4.838 4.640 0.007 0.000 0.251 13 D C -0.774 175.554 176.300 0.047 0.000 1.173 13 D CA -0.455 53.573 54.000 0.046 0.000 0.882 13 D CB 1.124 41.938 40.800 0.025 0.000 1.129 13 D HN 0.461 nan 8.370 nan 0.000 0.549 14 N N 2.568 121.290 118.700 0.037 0.000 2.295 14 N HA 0.146 4.891 4.740 0.007 0.000 0.221 14 N C 0.127 175.649 175.510 0.020 0.000 1.129 14 N CA 0.006 53.073 53.050 0.029 0.000 0.836 14 N CB 0.487 38.990 38.487 0.026 0.000 1.040 14 N HN 0.333 nan 8.380 nan 0.000 0.494 15 R N 0.000 120.511 120.500 0.018 0.000 0.000 15 R HA 0.000 4.344 4.340 0.007 0.000 0.000 15 R CA 0.000 56.108 56.100 0.013 0.000 0.000 15 R CB 0.000 30.306 30.300 0.010 0.000 0.000 15 R HN 0.000 nan 8.270 nan 0.000 0.000