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_Y DATA FIRST_RESID 1 DATA SEQUENCE TKHPKKGVEK Y 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.754 174.700 0.091 0.000 1.109 1 T CA 0.000 62.156 62.100 0.093 0.000 1.349 1 T CB 0.000 68.991 68.868 0.204 0.000 0.612 2 K N 3.357 123.768 120.400 0.019 0.000 2.615 2 K HA 0.467 4.787 4.320 0.000 0.000 0.249 2 K C -1.499 175.043 176.600 -0.097 0.000 0.977 2 K CA -0.424 55.876 56.287 0.021 0.000 0.833 2 K CB 1.105 33.600 32.500 -0.010 0.000 1.208 2 K HN 0.912 nan 8.250 nan 0.000 0.443 3 H N 1.499 120.550 119.070 -0.031 0.000 2.615 3 H HA 0.537 5.093 4.556 0.000 0.000 0.346 3 H C -1.999 173.240 175.328 -0.149 0.000 1.200 3 H CA -1.399 54.605 56.048 -0.073 0.000 1.264 3 H CB 1.023 30.769 29.762 -0.026 0.000 1.699 3 H HN 0.375 nan 8.280 nan 0.000 0.567 4 P HA 0.099 nan 4.420 nan 0.000 0.281 4 P C -0.733 176.520 177.300 -0.079 0.000 1.252 4 P CA -0.457 62.523 63.100 -0.201 0.000 0.778 4 P CB 0.799 32.273 31.700 -0.377 0.000 0.895 5 K N 3.336 123.698 120.400 -0.063 0.000 2.379 5 K HA 0.041 4.361 4.320 0.000 0.000 0.284 5 K C 0.358 176.940 176.600 -0.030 0.000 1.044 5 K CA -0.358 55.909 56.287 -0.034 0.000 0.974 5 K CB 0.342 32.825 32.500 -0.028 0.000 0.962 5 K HN 0.321 nan 8.250 nan 0.000 0.474 6 K N 2.931 123.319 120.400 -0.019 0.000 2.430 6 K HA -0.066 4.254 4.320 0.000 0.000 0.280 6 K C 0.440 177.032 176.600 -0.013 0.000 1.063 6 K CA 1.236 57.514 56.287 -0.014 0.000 1.071 6 K CB -0.103 32.391 32.500 -0.010 0.000 0.899 6 K HN 0.954 nan 8.250 nan 0.000 0.473 7 G N 2.130 110.923 108.800 -0.012 0.000 2.157 7 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 7 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 7 G C 0.341 175.235 174.900 -0.011 0.000 0.982 7 G CA 0.134 45.228 45.100 -0.009 0.000 0.650 7 G HN 0.494 nan 8.290 nan 0.000 0.527 8 V N -0.203 119.701 119.914 -0.017 0.000 3.177 8 V HA 0.315 4.435 4.120 0.000 0.000 0.219 8 V C 0.870 176.950 176.094 -0.024 0.000 1.344 8 V CA 1.395 63.684 62.300 -0.018 0.000 1.324 8 V CB 0.569 32.380 31.823 -0.019 0.000 1.165 8 V HN 0.619 nan 8.190 nan 0.000 0.510 9 E N 0.754 120.931 120.200 -0.038 0.000 2.263 9 E HA 0.722 5.072 4.350 0.000 0.000 0.264 9 E C -1.381 175.178 176.600 -0.069 0.000 0.923 9 E CA -0.890 55.478 56.400 -0.054 0.000 0.802 9 E CB 2.674 32.330 29.700 -0.073 0.000 1.228 9 E HN 0.192 nan 8.360 nan 0.000 0.417 10 K N 0.971 121.333 120.400 -0.063 0.000 2.477 10 K HA 0.293 4.613 4.320 0.000 0.000 0.255 10 K C -1.023 175.554 176.600 -0.039 0.000 0.952 10 K CA -0.899 55.361 56.287 -0.045 0.000 0.826 10 K CB 1.545 34.054 32.500 0.016 0.000 1.331 10 K HN 0.358 nan 8.250 nan 0.000 0.437 11 Y N 0.000 120.302 120.300 0.004 0.000 0.000 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 11 Y CA 0.000 58.097 58.100 -0.004 0.000 0.000 11 Y CB 0.000 38.458 38.460 -0.004 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000