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 1xy1_1_A DATA FIRST_RESID 2 DATA SEQUENCE YIQNCPLG 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 2 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 2 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 2 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 3 I N 4.427 125.103 120.570 0.176 0.000 2.828 3 I HA -0.259 3.952 4.170 0.068 0.000 0.292 3 I C 0.385 176.552 176.117 0.084 0.000 1.206 3 I CA 2.328 63.685 61.300 0.095 0.000 1.420 3 I CB -0.918 37.123 38.000 0.069 0.000 1.368 3 I HN 0.356 8.688 8.210 0.204 0.000 0.556 4 Q N 3.160 122.996 119.800 0.060 0.000 2.468 4 Q HA -0.342 4.020 4.340 0.038 0.000 0.256 4 Q C -1.075 174.958 176.000 0.054 0.000 0.984 4 Q CA 1.097 56.928 55.803 0.045 0.000 1.110 4 Q CB -1.740 27.016 28.738 0.029 0.000 1.527 4 Q HN 0.510 8.810 8.270 0.051 0.000 0.535 5 N N -1.557 117.199 118.700 0.094 0.000 2.732 5 N HA 0.054 4.838 4.740 0.074 0.000 0.235 5 N C -2.567 173.032 175.510 0.147 0.000 1.466 5 N CA 1.024 54.142 53.050 0.113 0.000 0.751 5 N CB 1.487 40.044 38.487 0.116 0.000 1.317 5 N HN -0.006 8.280 8.380 0.116 0.163 0.525 6 C N 3.306 122.654 119.300 0.079 0.000 2.919 6 C HA 0.406 4.899 4.460 0.055 0.000 0.337 6 C C -0.951 174.059 174.990 0.033 0.000 1.039 6 C CA -2.889 56.159 59.018 0.050 0.000 1.373 6 C CB 0.672 28.427 27.740 0.025 0.000 1.843 6 C HN 0.197 8.462 8.230 0.059 0.000 0.493 7 P HA 0.060 4.493 4.420 0.021 0.000 0.241 7 P C -0.306 177.002 177.300 0.013 0.000 1.191 7 P CA 0.821 63.935 63.100 0.023 0.000 0.771 7 P CB 0.149 31.864 31.700 0.025 0.000 0.929 8 L N -1.927 119.300 121.223 0.008 0.000 2.072 8 L HA -0.109 4.232 4.340 0.002 0.000 0.205 8 L C 0.918 177.789 176.870 0.001 0.000 1.079 8 L CA 0.499 55.339 54.840 0.001 0.000 0.752 8 L CB 0.182 42.237 42.059 -0.007 0.000 0.906 8 L HN -0.129 8.057 8.230 0.008 0.049 0.436 9 G N 0.000 108.801 108.800 0.002 0.000 5.446 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 9 G CA 0.000 45.101 45.100 0.001 0.000 0.502 9 G HN 0.000 8.292 8.290 0.003 0.000 0.925