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 2qpy_1_B DATA FIRST_RESID 922 DATA SEQUENCE LLRYLLDKDD 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 922 L HA 0.000 nan 4.340 nan 0.000 0.249 922 L C 0.000 176.985 176.870 0.192 0.000 1.165 922 L CA 0.000 54.922 54.840 0.136 0.000 0.813 922 L CB 0.000 42.137 42.059 0.131 0.000 0.961 923 L N 0.635 121.918 121.223 0.100 0.000 2.109 923 L HA 0.094 4.434 4.340 -0.000 0.000 0.207 923 L C 2.697 179.588 176.870 0.035 0.000 1.086 923 L CA 1.733 56.606 54.840 0.055 0.000 0.760 923 L CB -0.223 41.853 42.059 0.029 0.000 0.910 923 L HN 0.735 nan 8.230 nan 0.000 0.437 924 R N -1.066 119.469 120.500 0.058 0.000 2.105 924 R HA -0.283 4.057 4.340 -0.000 0.000 0.239 924 R C 2.303 178.638 176.300 0.059 0.000 1.135 924 R CA 2.108 58.235 56.100 0.045 0.000 0.967 924 R CB -1.206 29.125 30.300 0.053 0.000 0.861 924 R HN 0.587 nan 8.270 nan 0.000 0.442 925 Y N 0.396 120.696 120.300 -0.000 0.000 2.207 925 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 925 Y C 1.479 177.379 175.900 -0.000 0.000 1.156 925 Y CA 1.810 59.910 58.100 -0.000 0.000 1.182 925 Y CB -0.284 38.176 38.460 -0.000 0.000 0.979 925 Y HN 0.110 nan 8.280 nan 0.000 0.521 926 L N -0.658 120.292 121.223 -0.454 0.000 2.131 926 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 926 L C 2.533 179.253 176.870 -0.250 0.000 1.087 926 L CA 0.786 55.322 54.840 -0.507 0.000 0.767 926 L CB -0.580 41.306 42.059 -0.288 0.000 0.917 926 L HN 0.257 nan 8.230 nan 0.000 0.441 927 L N 0.520 121.662 121.223 -0.135 0.000 2.079 927 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 927 L C 1.139 177.967 176.870 -0.070 0.000 1.081 927 L CA 1.617 56.411 54.840 -0.077 0.000 0.752 927 L CB -0.220 41.817 42.059 -0.037 0.000 0.896 927 L HN 0.491 nan 8.230 nan 0.000 0.433 928 D N -2.534 117.825 120.400 -0.068 0.000 2.670 928 D HA 0.078 4.718 4.640 -0.000 0.000 0.255 928 D C 0.269 176.541 176.300 -0.045 0.000 1.286 928 D CA -0.345 53.630 54.000 -0.041 0.000 0.830 928 D CB 0.017 40.812 40.800 -0.008 0.000 1.065 928 D HN 0.016 nan 8.370 nan 0.000 0.486 929 K N 0.348 120.689 120.400 -0.099 0.000 2.181 929 K HA 0.240 4.560 4.320 -0.000 0.000 0.239 929 K C -0.658 175.920 176.600 -0.036 0.000 1.073 929 K CA 0.083 56.322 56.287 -0.080 0.000 0.839 929 K CB 0.178 32.587 32.500 -0.151 0.000 1.116 929 K HN 0.166 nan 8.250 nan 0.000 0.518 930 D N 0.840 121.229 120.400 -0.017 0.000 2.736 930 D HA 0.272 4.912 4.640 -0.000 0.000 0.243 930 D C -0.998 175.298 176.300 -0.005 0.000 1.304 930 D CA -0.491 53.505 54.000 -0.008 0.000 0.934 930 D CB 1.252 42.054 40.800 0.004 0.000 1.382 930 D HN 0.521 nan 8.370 nan 0.000 0.571 931 D N 0.000 120.394 120.400 -0.009 0.000 6.856 931 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 931 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 931 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 931 D HN 0.000 nan 8.370 nan 0.000 0.683