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 1tp8_1_F DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAKV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 G N 1.659 110.459 108.800 -0.001 0.000 3.453 5 G HA2 0.291 4.251 3.960 0.000 0.000 0.263 5 G HA3 0.291 4.251 3.960 0.000 0.000 0.263 5 G C -0.167 174.732 174.900 -0.000 0.000 1.060 5 G CA -0.280 44.820 45.100 -0.000 0.000 0.793 5 G HN 0.300 nan 8.290 nan 0.000 0.532 6 K N 1.639 122.039 120.400 -0.000 0.000 2.358 6 K HA 0.427 4.747 4.320 0.000 0.000 0.260 6 K C 0.006 176.606 176.600 0.000 0.000 0.956 6 K CA -0.449 55.838 56.287 -0.000 0.000 0.834 6 K CB 2.100 34.600 32.500 -0.000 0.000 1.102 6 K HN 0.167 nan 8.250 nan 0.000 0.431 7 S N 2.414 118.114 115.700 0.001 0.000 2.589 7 S HA 0.035 4.505 4.470 0.000 0.000 0.265 7 S C -0.035 174.565 174.600 0.001 0.000 1.342 7 S CA -0.478 57.722 58.200 0.001 0.000 1.005 7 S CB 0.479 63.680 63.200 0.002 0.000 0.909 7 S HN 0.663 nan 8.310 nan 0.000 0.555 8 Q N -0.532 119.268 119.800 0.001 0.000 2.423 8 Q HA 0.705 5.045 4.340 0.000 0.000 0.278 8 Q C -0.925 175.076 176.000 0.002 0.000 1.097 8 Q CA -1.001 54.802 55.803 0.001 0.000 0.809 8 Q CB 1.995 30.732 28.738 -0.001 0.000 1.391 8 Q HN 0.793 nan 8.270 nan 0.000 0.428 9 T N -1.416 113.139 114.554 0.002 0.000 2.906 9 T HA 0.525 4.875 4.350 0.000 0.000 0.295 9 T C -0.340 174.362 174.700 0.004 0.000 1.075 9 T CA -0.332 61.771 62.100 0.005 0.000 1.005 9 T CB 1.647 70.520 68.868 0.008 0.000 1.136 9 T HN 0.974 nan 8.240 nan 0.000 0.498 10 V N 2.972 122.890 119.914 0.007 0.000 2.843 10 V HA 0.599 4.719 4.120 0.000 0.000 0.305 10 V C -0.578 175.521 176.094 0.008 0.000 1.065 10 V CA -0.011 62.292 62.300 0.005 0.000 1.116 10 V CB -0.205 31.622 31.823 0.008 0.000 0.968 10 V HN 0.851 nan 8.190 nan 0.000 0.487 11 I N 5.667 126.237 120.570 -0.001 0.000 2.533 11 I HA 0.542 4.712 4.170 0.000 0.000 0.290 11 I C -0.478 175.625 176.117 -0.022 0.000 1.056 11 I CA -0.882 60.417 61.300 -0.002 0.000 1.057 11 I CB 2.137 40.130 38.000 -0.012 0.000 1.240 11 I HN 0.773 nan 8.210 nan 0.000 0.423 12 V N 2.615 122.523 119.914 -0.009 0.000 2.628 12 V HA 1.105 5.225 4.120 0.000 0.000 0.306 12 V C 0.136 176.089 176.094 -0.234 0.000 1.045 12 V CA -0.081 62.173 62.300 -0.078 0.000 0.905 12 V CB 0.948 32.801 31.823 0.051 0.000 0.997 12 V HN 1.110 nan 8.190 nan 0.000 0.436 13 G N 3.790 112.252 108.800 -0.564 0.000 2.316 13 G HA2 0.273 4.233 3.960 0.000 0.000 0.349 13 G HA3 0.273 4.233 3.960 0.000 0.000 0.349 13 G C -3.066 171.545 174.900 -0.481 0.000 1.274 13 G CA -0.191 44.413 45.100 -0.827 0.000 1.018 13 G HN 1.013 nan 8.290 nan 0.000 0.486 14 P HA 0.661 nan 4.420 nan 0.000 0.279 14 P C -1.035 176.045 177.300 -0.366 0.000 1.276 14 P CA -0.502 62.438 63.100 -0.266 0.000 0.801 14 P CB 0.672 32.315 31.700 -0.096 0.000 1.127 15 W N -0.341 120.959 121.300 -0.000 0.000 2.600 15 W HA 0.496 5.156 4.660 -0.000 0.000 0.325 15 W C 0.415 176.934 176.519 -0.000 0.000 1.034 15 W CA 0.254 57.599 57.345 -0.000 0.000 1.226 15 W CB 1.771 31.231 29.460 -0.000 0.000 1.379 15 W HN 0.913 nan 8.180 nan 0.000 0.466 16 G N 1.141 110.054 108.800 0.187 0.000 2.217 16 G HA2 0.204 4.164 3.960 0.000 0.000 0.173 16 G HA3 0.204 4.164 3.960 0.000 0.000 0.173 16 G C -0.711 174.227 174.900 0.063 0.000 1.324 16 G CA -0.255 44.913 45.100 0.113 0.000 1.225 16 G HN 0.683 nan 8.290 nan 0.000 0.494 17 A N 0.435 123.281 122.820 0.043 0.000 2.386 17 A HA 0.587 4.907 4.320 0.000 0.000 0.246 17 A C 0.731 178.322 177.584 0.011 0.000 1.089 17 A CA 1.241 53.293 52.037 0.024 0.000 0.790 17 A CB 0.310 19.322 19.000 0.019 0.000 1.042 17 A HN 1.193 nan 8.150 nan 0.000 0.497 18 K N 0.269 120.671 120.400 0.003 0.000 2.087 18 K HA 0.587 4.907 4.320 0.000 0.000 0.255 18 K C 0.234 176.827 176.600 -0.012 0.000 0.988 18 K CA 0.070 56.351 56.287 -0.010 0.000 0.915 18 K CB 0.698 33.191 32.500 -0.011 0.000 1.043 18 K HN 2.158 nan 8.250 nan 0.000 0.457 19 V N 0.000 119.901 119.914 -0.021 0.000 2.409 19 V HA 0.000 4.120 4.120 0.000 0.000 0.244 19 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 19 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 19 V HN 0.000 nan 8.190 nan 0.000 0.556