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 1r5i_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.270 177.300 -0.049 0.000 1.155 306 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 306 P CB 0.000 31.641 31.700 -0.098 0.000 0.726 307 K N 1.410 121.769 120.400 -0.068 0.000 2.397 307 K HA 0.506 4.826 4.320 -0.000 0.000 0.253 307 K C -1.258 175.320 176.600 -0.038 0.000 0.932 307 K CA -0.692 55.588 56.287 -0.011 0.000 0.795 307 K CB 1.218 33.724 32.500 0.009 0.000 1.159 307 K HN 0.453 nan 8.250 nan 0.000 0.424 308 Y N 2.359 122.659 120.300 -0.000 0.000 2.393 308 Y HA 0.161 4.711 4.550 -0.000 0.000 0.338 308 Y C 0.295 176.195 175.900 -0.000 0.000 1.029 308 Y CA -0.074 58.026 58.100 -0.000 0.000 1.239 308 Y CB 1.406 39.866 38.460 -0.000 0.000 1.170 308 Y HN 0.235 nan 8.280 nan 0.000 0.515 309 V N 5.823 125.814 119.914 0.129 0.000 2.716 309 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 309 V C -0.628 175.520 176.094 0.091 0.000 1.053 309 V CA -0.677 61.671 62.300 0.081 0.000 0.984 309 V CB 1.448 33.293 31.823 0.038 0.000 1.021 309 V HN 0.850 nan 8.190 nan 0.000 0.467 310 K N 4.007 124.443 120.400 0.061 0.000 2.313 310 K HA 0.668 4.988 4.320 -0.000 0.000 0.235 310 K C -1.074 175.545 176.600 0.032 0.000 1.035 310 K CA -0.991 55.325 56.287 0.047 0.000 0.868 310 K CB 1.274 33.794 32.500 0.034 0.000 1.232 310 K HN 0.411 nan 8.250 nan 0.000 0.459 311 Q N 2.123 121.938 119.800 0.025 0.000 2.290 311 Q HA 0.168 4.508 4.340 -0.000 0.000 0.259 311 Q C -0.850 175.158 176.000 0.013 0.000 0.941 311 Q CA -0.644 55.170 55.803 0.018 0.000 0.912 311 Q CB 1.523 30.271 28.738 0.016 0.000 1.244 311 Q HN 0.801 nan 8.270 nan 0.000 0.441 312 N N 1.174 119.881 118.700 0.011 0.000 2.492 312 N HA 0.029 4.769 4.740 -0.000 0.000 0.262 312 N C -0.455 175.059 175.510 0.006 0.000 1.202 312 N CA 0.091 53.146 53.050 0.008 0.000 0.926 312 N CB 0.574 39.066 38.487 0.008 0.000 1.078 312 N HN 0.177 nan 8.380 nan 0.000 0.454 313 T N 1.945 116.502 114.554 0.005 0.000 2.899 313 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 313 T C 0.463 175.165 174.700 0.003 0.000 1.033 313 T CA -0.310 61.792 62.100 0.004 0.000 1.084 313 T CB 0.400 69.270 68.868 0.002 0.000 0.979 313 T HN 0.328 nan 8.240 nan 0.000 0.532 314 L N 2.431 123.656 121.223 0.003 0.000 2.334 314 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 314 L C 0.423 177.294 176.870 0.002 0.000 1.014 314 L CA -1.138 53.703 54.840 0.003 0.000 0.815 314 L CB 1.320 43.380 42.059 0.003 0.000 1.268 314 L HN 0.366 nan 8.230 nan 0.000 0.428 315 K N 3.808 124.209 120.400 0.002 0.000 2.349 315 K HA 0.302 4.622 4.320 -0.000 0.000 0.288 315 K C -0.330 176.271 176.600 0.001 0.000 1.058 315 K CA -0.318 55.969 56.287 0.001 0.000 0.953 315 K CB 0.498 32.999 32.500 0.001 0.000 0.997 315 K HN 0.535 nan 8.250 nan 0.000 0.477 316 L N 2.699 123.922 121.223 0.001 0.000 2.503 316 L HA -0.066 4.274 4.340 -0.000 0.000 0.287 316 L C 0.809 177.679 176.870 0.001 0.000 1.252 316 L CA -0.120 54.721 54.840 0.001 0.000 0.835 316 L CB 0.039 42.099 42.059 0.001 0.000 1.099 316 L HN 0.705 nan 8.230 nan 0.000 0.516 317 A N 2.334 125.155 122.820 0.001 0.000 2.580 317 A HA 0.257 4.577 4.320 -0.000 0.000 0.244 317 A C 0.637 178.221 177.584 0.001 0.000 1.045 317 A CA 0.935 52.972 52.037 0.001 0.000 0.761 317 A CB -0.200 18.801 19.000 0.001 0.000 0.962 317 A HN 0.881 nan 8.150 nan 0.000 0.512 318 T N 0.000 114.554 114.554 0.001 0.000 0.000 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.001 0.000 0.000 318 T CB 0.000 68.868 68.868 0.001 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000