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 1kts_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.010 0.000 2.134 2 G N 1.233 110.045 108.800 0.020 0.000 2.184 2 G HA2 -0.203 3.759 3.960 0.004 0.000 0.264 2 G HA3 -0.203 3.759 3.960 0.004 0.000 0.264 2 G C -0.298 174.622 174.900 0.032 0.000 0.975 2 G CA 0.662 45.776 45.100 0.023 0.000 0.642 2 G HN 1.367 nan 8.290 nan 0.000 0.536 3 L N 1.254 122.498 121.223 0.035 0.000 2.277 3 L HA 0.476 4.818 4.340 0.004 0.000 0.284 3 L C 0.826 177.731 176.870 0.058 0.000 1.028 3 L CA -0.870 53.998 54.840 0.045 0.000 0.835 3 L CB 1.106 43.186 42.059 0.035 0.000 1.215 3 L HN 0.094 nan 8.230 nan 0.000 0.425 4 R N 3.772 124.326 120.500 0.089 0.000 2.389 4 R HA 0.165 4.507 4.340 0.004 0.000 0.295 4 R C -1.636 174.724 176.300 0.099 0.000 1.075 4 R CA -1.571 54.600 56.100 0.118 0.000 1.005 4 R CB 0.676 31.102 30.300 0.210 0.000 0.987 4 R HN 0.286 nan 8.270 nan 0.000 0.452 5 P HA -0.192 nan 4.420 nan 0.000 0.214 5 P C 0.854 178.133 177.300 -0.034 0.000 1.163 5 P CA 1.113 64.221 63.100 0.013 0.000 0.889 5 P CB 0.225 31.927 31.700 0.004 0.000 0.790 6 L N -3.250 117.924 121.223 -0.082 0.000 2.552 6 L HA 0.043 4.386 4.340 0.004 0.000 0.227 6 L C 1.452 177.957 176.870 -0.609 0.000 1.146 6 L CA 1.445 56.083 54.840 -0.338 0.000 0.858 6 L CB -1.417 40.370 42.059 -0.454 0.000 0.969 6 L HN -0.009 nan 8.230 nan 0.000 0.451 7 F N -0.792 119.160 119.950 0.004 0.000 2.009 7 F HA 0.120 4.648 4.527 0.001 0.000 0.228 7 F C 2.244 178.047 175.800 0.006 0.000 1.168 7 F CA -0.212 57.791 58.000 0.005 0.000 1.286 7 F CB -0.340 38.664 39.000 0.006 0.000 1.725 7 F HN -0.200 nan 8.300 nan 0.000 0.418 8 E N 0.984 121.318 120.200 0.222 0.000 2.049 8 E HA -0.219 4.133 4.350 0.004 0.000 0.198 8 E C 1.830 178.472 176.600 0.071 0.000 1.007 8 E CA 1.584 58.055 56.400 0.118 0.000 0.809 8 E CB -0.240 29.515 29.700 0.092 0.000 0.749 8 E HN 0.014 nan 8.360 nan 0.000 0.450 9 K N 0.599 121.033 120.400 0.056 0.000 2.228 9 K HA -0.173 4.149 4.320 0.004 0.000 0.205 9 K C 1.103 177.710 176.600 0.013 0.000 1.045 9 K CA 1.515 57.818 56.287 0.027 0.000 0.931 9 K CB -0.012 32.498 32.500 0.016 0.000 0.727 9 K HN 0.196 nan 8.250 nan 0.000 0.458 10 K N -1.591 118.813 120.400 0.007 0.000 2.646 10 K HA 0.234 4.556 4.320 0.004 0.000 0.206 10 K C -0.094 176.512 176.600 0.010 0.000 1.069 10 K CA 0.226 56.509 56.287 -0.006 0.000 1.067 10 K CB 0.689 33.166 32.500 -0.039 0.000 0.807 10 K HN -0.085 nan 8.250 nan 0.000 0.482 11 S N 0.583 116.303 115.700 0.034 0.000 3.581 11 S HA -0.141 4.331 4.470 0.004 0.000 0.354 11 S C -0.177 174.462 174.600 0.064 0.000 1.059 11 S CA 0.329 58.557 58.200 0.048 0.000 1.060 11 S CB -1.361 61.858 63.200 0.031 0.000 0.908 11 S HN 0.493 nan 8.310 nan 0.000 0.475 12 L N 1.495 122.775 121.223 0.095 0.000 2.307 12 L HA 0.579 4.921 4.340 0.004 0.000 0.284 12 L C 0.589 177.645 176.870 0.310 0.000 1.023 12 L CA -0.636 54.290 54.840 0.143 0.000 0.810 12 L CB 1.485 43.572 42.059 0.046 0.000 1.231 12 L HN 0.544 nan 8.230 nan 0.000 0.423 13 E N 1.909 122.254 120.200 0.243 0.000 2.819 13 E HA 0.672 5.024 4.350 0.004 0.000 0.241 13 E C -1.296 175.386 176.600 0.136 0.000 0.987 13 E CA -0.587 55.911 56.400 0.163 0.000 1.024 13 E CB 1.240 30.974 29.700 0.057 0.000 1.448 13 E HN 0.308 nan 8.360 nan 0.000 0.484 14 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758