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_W DATA FIRST_RESID 2 DATA SEQUENCE KHPKKGVEKY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.723 176.600 0.205 0.000 0.988 2 K CA 0.000 56.353 56.287 0.110 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 H N 0.101 119.233 119.070 0.103 0.000 3.704 3 H HA 0.127 4.683 4.556 -0.000 0.000 0.456 3 H C -3.225 172.137 175.328 0.056 0.000 1.737 3 H CA -1.091 55.033 56.048 0.127 0.000 1.659 3 H CB 0.090 29.909 29.762 0.095 0.000 2.935 3 H HN 0.251 nan 8.280 nan 0.000 0.408 4 P HA 0.085 nan 4.420 nan 0.000 0.265 4 P C 0.077 177.425 177.300 0.079 0.000 1.222 4 P CA -0.119 63.000 63.100 0.032 0.000 0.767 4 P CB 1.072 32.803 31.700 0.051 0.000 0.801 5 K N 3.559 123.969 120.400 0.017 0.000 2.530 5 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 5 K C 0.440 177.069 176.600 0.049 0.000 1.004 5 K CA 0.064 56.374 56.287 0.038 0.000 1.071 5 K CB 0.299 32.798 32.500 -0.002 0.000 0.876 5 K HN 0.310 nan 8.250 nan 0.000 0.487 6 K N 2.871 123.309 120.400 0.063 0.000 2.489 6 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 6 K C 0.882 177.502 176.600 0.032 0.000 1.000 6 K CA 1.188 57.505 56.287 0.051 0.000 1.012 6 K CB 0.142 32.670 32.500 0.047 0.000 0.903 6 K HN 0.880 nan 8.250 nan 0.000 0.485 7 G N 1.877 110.694 108.800 0.028 0.000 2.322 7 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 7 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 7 G C 0.673 175.581 174.900 0.014 0.000 0.992 7 G CA 0.698 45.810 45.100 0.019 0.000 0.624 7 G HN 0.471 nan 8.290 nan 0.000 0.543 8 V N 0.810 120.731 119.914 0.012 0.000 2.690 8 V HA 0.283 4.403 4.120 -0.000 0.000 0.240 8 V C 1.056 177.147 176.094 -0.004 0.000 1.078 8 V CA 1.830 64.131 62.300 0.002 0.000 1.102 8 V CB 0.350 32.171 31.823 -0.003 0.000 0.800 8 V HN 0.752 nan 8.190 nan 0.000 0.479 9 E N 0.212 120.409 120.200 -0.005 0.000 2.256 9 E HA 0.676 5.026 4.350 -0.000 0.000 0.267 9 E C -1.275 175.320 176.600 -0.008 0.000 0.892 9 E CA -0.883 55.503 56.400 -0.024 0.000 0.775 9 E CB 2.627 32.291 29.700 -0.061 0.000 1.207 9 E HN 0.129 nan 8.360 nan 0.000 0.420 10 K N 1.596 121.987 120.400 -0.015 0.000 2.426 10 K HA 0.302 4.622 4.320 -0.000 0.000 0.251 10 K C -1.169 175.440 176.600 0.014 0.000 0.941 10 K CA -0.824 55.483 56.287 0.034 0.000 0.808 10 K CB 1.794 34.326 32.500 0.053 0.000 1.265 10 K HN 0.400 nan 8.250 nan 0.000 0.432 11 Y N 0.000 120.307 120.300 0.012 0.000 2.660 11 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 11 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 11 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 11 Y HN 0.000 nan 8.280 nan 0.000 0.758