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 2gsi_1_Z DATA FIRST_RESID 4 DATA SEQUENCE PKKGVEKY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.272 177.300 -0.047 0.000 1.155 4 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 4 P CB 0.000 31.624 31.700 -0.127 0.000 0.726 5 K N 2.321 122.688 120.400 -0.055 0.000 2.379 5 K HA 0.159 4.479 4.320 0.000 0.000 0.284 5 K C 0.269 176.855 176.600 -0.023 0.000 1.044 5 K CA -0.497 55.772 56.287 -0.031 0.000 0.974 5 K CB 0.768 33.249 32.500 -0.032 0.000 0.962 5 K HN 0.421 nan 8.250 nan 0.000 0.474 6 K N 3.083 123.476 120.400 -0.011 0.000 2.437 6 K HA -0.094 4.226 4.320 0.000 0.000 0.277 6 K C 0.511 177.105 176.600 -0.009 0.000 1.073 6 K CA 1.312 57.596 56.287 -0.005 0.000 1.105 6 K CB -0.168 32.332 32.500 -0.001 0.000 0.881 6 K HN 0.925 nan 8.250 nan 0.000 0.475 7 G N 2.217 111.012 108.800 -0.008 0.000 2.159 7 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 7 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 7 G C 0.372 175.264 174.900 -0.013 0.000 0.977 7 G CA 0.274 45.369 45.100 -0.008 0.000 0.652 7 G HN 0.496 nan 8.290 nan 0.000 0.531 8 V N -0.381 119.521 119.914 -0.020 0.000 3.058 8 V HA 0.348 4.468 4.120 0.000 0.000 0.233 8 V C 0.871 176.943 176.094 -0.036 0.000 1.255 8 V CA 1.515 63.800 62.300 -0.026 0.000 1.267 8 V CB 0.517 32.324 31.823 -0.027 0.000 1.049 8 V HN 0.720 nan 8.190 nan 0.000 0.486 9 E N 1.743 121.913 120.200 -0.051 0.000 2.392 9 E HA 0.749 5.099 4.350 0.000 0.000 0.269 9 E C -1.505 175.038 176.600 -0.095 0.000 0.924 9 E CA -1.011 55.341 56.400 -0.080 0.000 0.784 9 E CB 2.835 32.469 29.700 -0.110 0.000 1.292 9 E HN 0.357 nan 8.360 nan 0.000 0.447 10 K N 0.158 120.481 120.400 -0.127 0.000 2.658 10 K HA 0.255 4.575 4.320 0.000 0.000 0.293 10 K C -1.209 175.287 176.600 -0.173 0.000 1.026 10 K CA -0.917 55.287 56.287 -0.139 0.000 0.871 10 K CB 0.427 32.927 32.500 -0.000 0.000 1.524 10 K HN 0.473 nan 8.250 nan 0.000 0.400 11 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 11 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 11 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 11 Y HN 0.000 nan 8.280 nan 0.000 0.758