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 1rxm_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTTQSTLDSF FK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 T N 1.759 116.316 114.554 0.004 0.000 2.949 2 T HA 0.468 4.818 4.350 -0.000 0.000 0.300 2 T C -1.046 173.657 174.700 0.005 0.000 0.988 2 T CA -0.618 61.486 62.100 0.005 0.000 0.993 2 T CB 1.456 70.326 68.868 0.004 0.000 0.984 2 T HN 0.668 nan 8.240 nan 0.000 0.442 3 T N 0.561 115.120 114.554 0.008 0.000 2.942 3 T HA 0.726 5.076 4.350 -0.000 0.000 0.289 3 T C -0.605 174.103 174.700 0.013 0.000 1.044 3 T CA -1.004 61.101 62.100 0.008 0.000 1.023 3 T CB 1.948 70.820 68.868 0.007 0.000 1.123 3 T HN 0.391 nan 8.240 nan 0.000 0.512 4 Q N 1.786 121.593 119.800 0.011 0.000 2.314 4 Q HA 0.507 4.847 4.340 -0.000 0.000 0.259 4 Q C -0.087 175.928 176.000 0.025 0.000 0.951 4 Q CA -0.451 55.360 55.803 0.014 0.000 0.909 4 Q CB 1.048 29.790 28.738 0.006 0.000 1.236 4 Q HN 0.906 nan 8.270 nan 0.000 0.444 5 S N 2.488 118.218 115.700 0.051 0.000 2.617 5 S HA 0.563 5.033 4.470 -0.000 0.000 0.269 5 S C 0.087 174.731 174.600 0.074 0.000 1.292 5 S CA -0.178 58.074 58.200 0.085 0.000 1.010 5 S CB 0.697 64.021 63.200 0.206 0.000 0.944 5 S HN 0.790 nan 8.310 nan 0.000 0.536 6 T N 0.240 114.830 114.554 0.060 0.000 2.913 6 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 6 T C 0.904 175.634 174.700 0.050 0.000 1.008 6 T CA -0.837 61.279 62.100 0.026 0.000 1.067 6 T CB 0.870 69.735 68.868 -0.005 0.000 0.996 6 T HN 0.513 nan 8.240 nan 0.000 0.513 7 L N 1.542 122.740 121.223 -0.042 0.000 2.141 7 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 7 L C 1.759 178.469 176.870 -0.267 0.000 1.094 7 L CA 1.876 56.601 54.840 -0.190 0.000 0.763 7 L CB -0.896 41.025 42.059 -0.231 0.000 0.908 7 L HN 0.936 nan 8.230 nan 0.000 0.437 8 D N -2.704 117.628 120.400 -0.113 0.000 2.324 8 D HA -0.040 4.600 4.640 -0.000 0.000 0.235 8 D C 1.520 177.784 176.300 -0.060 0.000 1.095 8 D CA 0.502 54.467 54.000 -0.058 0.000 0.871 8 D CB -0.255 40.548 40.800 0.005 0.000 0.906 8 D HN 0.149 nan 8.370 nan 0.000 0.522 9 S N -0.893 114.743 115.700 -0.107 0.000 2.496 9 S HA 0.126 4.596 4.470 -0.000 0.000 0.224 9 S C 0.627 174.896 174.600 -0.552 0.000 0.996 9 S CA 0.130 58.123 58.200 -0.344 0.000 0.927 9 S CB -0.166 62.730 63.200 -0.507 0.000 0.774 9 S HN 0.317 nan 8.310 nan 0.000 0.524 10 F N -0.833 119.046 119.950 -0.118 0.000 2.637 10 F HA 0.407 4.934 4.527 -0.000 0.000 0.284 10 F C 0.907 176.855 175.800 0.246 0.000 1.105 10 F CA -0.377 57.623 58.000 0.001 0.000 1.356 10 F CB -0.171 38.790 39.000 -0.065 0.000 1.096 10 F HN 0.119 nan 8.300 nan 0.000 0.616 11 F N 1.162 121.218 119.950 0.176 0.000 2.777 11 F HA 0.264 4.791 4.527 0.000 0.000 0.291 11 F C 0.589 176.418 175.800 0.049 0.000 1.187 11 F CA -0.225 57.833 58.000 0.097 0.000 1.406 11 F CB -0.334 38.716 39.000 0.083 0.000 0.982 11 F HN -0.180 nan 8.300 nan 0.000 0.509 12 K N 0.000 120.511 120.400 0.186 0.000 2.780 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K CA 0.000 56.336 56.287 0.082 0.000 0.838 12 K CB 0.000 32.512 32.500 0.020 0.000 1.064 12 K HN 0.000 nan 8.250 nan 0.000 0.543