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 3bfw_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADSTITIRGY VRD 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 0.818 121.217 120.400 -0.001 0.000 2.117 2 D HA 0.126 4.770 4.640 0.008 0.000 0.198 2 D C 0.452 176.751 176.300 -0.001 0.000 0.982 2 D CA 1.770 55.770 54.000 -0.001 0.000 0.828 2 D CB 0.165 40.964 40.800 -0.001 0.000 0.967 2 D HN 0.320 nan 8.370 nan 0.000 0.464 3 S N -1.419 114.280 115.700 -0.002 0.000 2.588 3 S HA 0.534 5.009 4.470 0.008 0.000 0.275 3 S C -0.418 174.181 174.600 -0.003 0.000 1.130 3 S CA -0.848 57.351 58.200 -0.002 0.000 0.855 3 S CB 2.591 65.790 63.200 -0.002 0.000 1.116 3 S HN 0.196 nan 8.310 nan 0.000 0.472 4 T N -0.885 113.667 114.554 -0.003 0.000 2.933 4 T HA 0.738 5.092 4.350 0.008 0.000 0.305 4 T C -1.094 173.603 174.700 -0.005 0.000 1.092 4 T CA -0.614 61.483 62.100 -0.004 0.000 1.008 4 T CB 0.648 69.513 68.868 -0.004 0.000 1.102 4 T HN 0.454 nan 8.240 nan 0.000 0.469 5 I N 2.718 123.284 120.570 -0.007 0.000 2.382 5 I HA 0.305 4.479 4.170 0.008 0.000 0.285 5 I C -0.039 176.071 176.117 -0.012 0.000 1.007 5 I CA -0.668 60.627 61.300 -0.009 0.000 1.142 5 I CB 1.784 39.779 38.000 -0.010 0.000 1.289 5 I HN 0.714 nan 8.210 nan 0.000 0.453 6 T N 7.343 121.889 114.554 -0.013 0.000 2.733 6 T HA 0.518 4.873 4.350 0.008 0.000 0.294 6 T C 0.074 174.759 174.700 -0.026 0.000 0.956 6 T CA -0.199 61.891 62.100 -0.017 0.000 0.987 6 T CB 0.492 69.353 68.868 -0.012 0.000 0.920 6 T HN 0.265 nan 8.240 nan 0.000 0.470 7 I N 5.129 125.678 120.570 -0.036 0.000 2.336 7 I HA 0.513 4.688 4.170 0.008 0.000 0.292 7 I C 0.469 176.535 176.117 -0.084 0.000 0.991 7 I CA -0.790 60.478 61.300 -0.052 0.000 1.227 7 I CB 0.865 38.836 38.000 -0.049 0.000 1.366 7 I HN 0.531 nan 8.210 nan 0.000 0.466 8 R N 4.480 124.911 120.500 -0.114 0.000 2.604 8 R HA 0.910 5.255 4.340 0.008 0.000 0.281 8 R C -0.883 175.223 176.300 -0.323 0.000 1.020 8 R CA -0.892 55.080 56.100 -0.214 0.000 0.899 8 R CB 2.226 32.430 30.300 -0.160 0.000 1.205 8 R HN 0.725 nan 8.270 nan 0.000 0.450 9 G N 1.347 109.799 108.800 -0.581 0.000 2.600 9 G HA2 0.565 4.529 3.960 0.008 0.000 0.293 9 G HA3 0.565 4.529 3.960 0.008 0.000 0.293 9 G C -2.095 172.225 174.900 -0.967 0.000 1.408 9 G CA -0.811 43.929 45.100 -0.600 0.000 0.782 9 G HN 0.409 nan 8.290 nan 0.000 0.482 10 Y N -0.822 119.478 120.300 -0.000 0.000 2.361 10 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 10 Y C -0.169 175.731 175.900 -0.000 0.000 1.044 10 Y CA -0.987 57.113 58.100 -0.000 0.000 1.085 10 Y CB 2.432 40.892 38.460 -0.000 0.000 1.194 10 Y HN 0.343 nan 8.280 nan 0.000 0.438 11 V N 4.615 124.595 119.914 0.110 0.000 2.383 11 V HA 0.487 4.612 4.120 0.008 0.000 0.275 11 V C 0.002 176.138 176.094 0.071 0.000 1.036 11 V CA -0.806 61.534 62.300 0.067 0.000 0.889 11 V CB 0.972 32.815 31.823 0.033 0.000 0.985 11 V HN 0.703 nan 8.190 nan 0.000 0.459 12 R N 2.919 123.453 120.500 0.056 0.000 2.532 12 R HA 0.626 4.971 4.340 0.008 0.000 0.295 12 R C -0.901 175.415 176.300 0.027 0.000 0.968 12 R CA -0.629 55.496 56.100 0.041 0.000 0.916 12 R CB 1.920 32.241 30.300 0.035 0.000 1.124 12 R HN 0.841 nan 8.270 nan 0.000 0.463 13 D N 0.000 120.413 120.400 0.021 0.000 0.000 13 D HA 0.000 4.645 4.640 0.008 0.000 0.000 13 D CA 0.000 54.009 54.000 0.015 0.000 0.000 13 D CB 0.000 40.809 40.800 0.014 0.000 0.000 13 D HN 0.000 nan 8.370 nan 0.000 0.000