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 1sbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFASLXILKN G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.981 3.960 0.036 0.000 0.244 1 G C 0.000 174.976 174.900 0.127 0.000 0.946 1 G CA 0.000 45.145 45.100 0.076 0.000 0.502 2 F N 3.243 123.193 119.950 -0.000 0.000 3.228 2 F HA 0.150 4.677 4.527 -0.000 0.000 0.390 2 F C -1.863 173.937 175.800 -0.000 0.000 1.235 2 F CA -0.086 57.914 58.000 -0.000 0.000 1.236 2 F CB 1.627 40.627 39.000 -0.000 0.000 1.855 2 F HN -0.173 8.224 8.300 0.162 0.000 0.647 3 A N 7.150 129.982 122.820 0.019 0.000 2.644 3 A HA 0.421 4.815 4.320 0.123 0.000 0.343 3 A C -1.277 176.278 177.584 -0.050 0.000 1.324 3 A CA -0.044 52.016 52.037 0.038 0.000 0.846 3 A CB 0.018 19.029 19.000 0.019 0.000 1.128 3 A HN 0.205 8.297 8.150 -0.097 0.000 0.484 4 S N 2.459 118.147 115.700 -0.019 0.000 2.626 4 S HA 0.105 4.540 4.470 -0.058 0.000 0.275 4 S C -0.974 173.680 174.600 0.091 0.000 1.175 4 S CA 0.166 58.320 58.200 -0.076 0.000 0.982 4 S CB 1.642 64.647 63.200 -0.324 0.000 1.093 4 S HN 0.087 8.491 8.310 0.158 0.000 0.472 8 L N 8.309 129.345 121.223 -0.311 0.000 2.352 8 L HA 0.203 4.361 4.340 -0.302 0.000 0.272 8 L C -1.399 175.095 176.870 -0.626 0.000 1.109 8 L CA -0.461 54.034 54.840 -0.575 0.000 0.952 8 L CB -0.467 41.116 42.059 -0.794 0.000 1.314 8 L HN 0.515 8.583 8.230 -0.269 0.000 0.427 9 K N 3.868 124.124 120.400 -0.240 0.000 2.604 9 K HA 0.165 4.428 4.320 -0.095 0.000 0.247 9 K C -1.055 175.504 176.600 -0.068 0.000 0.956 9 K CA -0.408 55.822 56.287 -0.096 0.000 0.896 9 K CB 1.405 33.921 32.500 0.026 0.000 1.131 9 K HN -0.278 7.873 8.250 -0.166 0.000 0.440 10 N N 5.895 124.556 118.700 -0.065 0.000 2.602 10 N HA 0.151 4.869 4.740 -0.037 0.000 0.238 10 N C 0.025 175.527 175.510 -0.013 0.000 1.084 10 N CA -0.104 52.923 53.050 -0.038 0.000 0.952 10 N CB -0.261 38.201 38.487 -0.043 0.000 1.244 10 N HN 0.494 8.824 8.380 -0.084 0.000 0.512 11 G N 0.000 108.797 108.800 -0.005 0.000 0.000 11 G HA2 0.000 nan 3.960 nan 0.000 0.000 11 G HA3 0.000 3.968 3.960 0.013 0.000 0.000 11 G CA 0.000 45.104 45.100 0.006 0.000 0.000 11 G HN 0.000 8.284 8.290 -0.009 0.000 0.000