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 3mlz_1_P DATA FIRST_RESID 303 DATA SEQUENCE TRKGIHIXXG PGRAFYATGQ ITGD 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 303 T HA 0.000 nan 4.350 nan 0.000 0.228 303 T C 0.000 174.695 174.700 -0.009 0.000 1.109 303 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 303 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 304 R N 3.156 123.650 120.500 -0.009 0.000 2.399 304 R HA 0.660 5.000 4.340 0.000 0.000 0.324 304 R C -0.280 176.011 176.300 -0.016 0.000 1.030 304 R CA 0.292 56.385 56.100 -0.013 0.000 0.984 304 R CB -0.761 29.533 30.300 -0.009 0.000 0.961 304 R HN 0.633 nan 8.270 nan 0.000 0.433 305 K N 0.552 120.936 120.400 -0.027 0.000 3.328 305 K HA 0.323 4.643 4.320 0.000 0.000 0.421 305 K C -0.846 175.711 176.600 -0.072 0.000 1.257 305 K CA 0.337 56.598 56.287 -0.042 0.000 0.993 305 K CB -0.292 32.188 32.500 -0.034 0.000 1.196 305 K HN 0.809 nan 8.250 nan 0.000 0.438 306 G N 2.494 111.224 108.800 -0.117 0.000 2.434 306 G HA2 0.287 4.247 3.960 0.000 0.000 0.671 306 G HA3 0.287 4.247 3.960 0.000 0.000 0.671 306 G C -1.070 173.684 174.900 -0.242 0.000 1.280 306 G CA -0.635 44.335 45.100 -0.216 0.000 0.975 306 G HN 1.516 nan 8.290 nan 0.000 0.510 307 I N 0.087 120.464 120.570 -0.322 0.000 7.571 307 I HA -0.137 4.033 4.170 0.000 0.000 0.126 307 I C -0.162 175.781 176.117 -0.289 0.000 1.842 307 I CA 0.144 61.301 61.300 -0.238 0.000 2.038 307 I CB -1.966 35.979 38.000 -0.092 0.000 3.675 307 I HN 0.783 nan 8.210 nan 0.000 0.169 308 H N 6.267 125.299 119.070 -0.063 0.000 2.782 308 H HA 0.506 5.062 4.556 0.000 0.000 0.285 308 H C 0.817 176.091 175.328 -0.089 0.000 1.093 308 H CA -0.432 55.569 56.048 -0.078 0.000 1.410 308 H CB 1.028 30.764 29.762 -0.044 0.000 1.439 308 H HN 0.449 nan 8.280 nan 0.000 0.469 313 P HA 0.385 nan 4.420 nan 0.000 0.271 313 P C 0.790 178.093 177.300 0.004 0.000 1.233 313 P CA 1.574 64.671 63.100 -0.005 0.000 0.764 313 P CB 0.997 32.692 31.700 -0.008 0.000 0.825 314 G N 2.777 111.580 108.800 0.005 0.000 2.198 314 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 314 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 314 G C -0.079 174.835 174.900 0.024 0.000 1.042 314 G CA -0.433 44.674 45.100 0.012 0.000 0.791 314 G HN 0.566 nan 8.290 nan 0.000 0.502 315 R N -0.144 120.374 120.500 0.029 0.000 2.437 315 R HA 0.675 5.015 4.340 0.000 0.000 0.310 315 R C 0.442 176.781 176.300 0.066 0.000 0.955 315 R CA -0.038 56.093 56.100 0.052 0.000 0.851 315 R CB 1.732 32.067 30.300 0.059 0.000 1.161 315 R HN 0.465 nan 8.270 nan 0.000 0.446 316 A N 3.003 125.872 122.820 0.081 0.000 2.304 316 A HA 0.584 4.904 4.320 0.000 0.000 0.271 316 A C -0.881 176.764 177.584 0.101 0.000 1.091 316 A CA -0.046 52.015 52.037 0.041 0.000 0.812 316 A CB 0.447 19.497 19.000 0.082 0.000 1.056 316 A HN 0.679 nan 8.150 nan 0.000 0.489 317 F N 0.303 120.069 119.950 -0.307 0.000 2.628 317 F HA 0.630 5.157 4.527 0.000 0.000 0.309 317 F C -2.074 173.437 175.800 -0.483 0.000 1.108 317 F CA -0.649 57.228 58.000 -0.204 0.000 0.971 317 F CB 1.498 40.428 39.000 -0.116 0.000 1.279 317 F HN 0.518 nan 8.300 nan 0.000 0.441 318 Y N 4.271 124.058 120.300 -0.855 0.000 2.354 318 Y HA 0.656 5.206 4.550 0.000 0.000 0.330 318 Y C 0.239 175.737 175.900 -0.670 0.000 1.011 318 Y CA -0.156 57.630 58.100 -0.522 0.000 1.099 318 Y CB 2.018 40.309 38.460 -0.281 0.000 1.179 318 Y HN 0.743 nan 8.280 nan 0.000 0.442 319 A N 1.181 123.866 122.820 -0.225 0.000 2.042 319 A HA 0.242 4.562 4.320 0.000 0.000 0.204 319 A C 1.534 179.108 177.584 -0.016 0.000 1.712 319 A CA 1.096 53.065 52.037 -0.113 0.000 0.890 319 A CB -0.769 18.288 19.000 0.096 0.000 1.176 319 A HN 0.895 nan 8.150 nan 0.000 0.573 320 T N -1.466 113.100 114.554 0.021 0.000 13.082 320 T HA -0.076 4.274 4.350 0.000 0.000 0.408 320 T C 2.462 177.178 174.700 0.026 0.000 1.453 320 T CA 2.843 64.959 62.100 0.027 0.000 2.302 320 T CB -1.825 67.054 68.868 0.018 0.000 2.735 320 T HN 2.546 nan 8.240 nan 0.000 0.568 321 G N 1.153 109.963 108.800 0.015 0.000 2.496 321 G HA2 -0.212 3.748 3.960 0.000 0.000 0.243 321 G HA3 -0.212 3.748 3.960 0.000 0.000 0.243 321 G C -0.129 174.779 174.900 0.014 0.000 1.176 321 G CA 0.621 45.730 45.100 0.016 0.000 0.940 321 G HN 1.104 nan 8.290 nan 0.000 0.573 322 Q N 1.325 121.135 119.800 0.016 0.000 2.553 322 Q HA 0.471 4.811 4.340 0.000 0.000 0.395 322 Q C 1.724 177.734 176.000 0.017 0.000 0.971 322 Q CA 0.320 56.136 55.803 0.021 0.000 1.090 322 Q CB -0.268 28.484 28.738 0.023 0.000 1.328 322 Q HN 1.245 nan 8.270 nan 0.000 0.413 323 I N -3.739 116.838 120.570 0.013 0.000 3.708 323 I HA -0.469 3.701 4.170 0.000 0.000 0.169 323 I C 1.328 177.450 176.117 0.009 0.000 0.428 323 I CA 2.285 63.591 61.300 0.010 0.000 1.234 323 I CB -1.886 36.121 38.000 0.011 0.000 1.065 323 I HN 0.355 nan 8.210 nan 0.000 0.251 324 T N -1.362 113.198 114.554 0.010 0.000 3.054 324 T HA 0.594 4.944 4.350 0.000 0.000 0.255 324 T C 1.010 175.714 174.700 0.007 0.000 1.035 324 T CA 0.844 62.949 62.100 0.008 0.000 0.941 324 T CB 0.252 69.124 68.868 0.008 0.000 1.026 324 T HN 2.221 nan 8.240 nan 0.000 0.533 325 G N 0.898 109.703 108.800 0.008 0.000 2.746 325 G HA2 0.066 4.026 3.960 0.000 0.000 0.685 325 G HA3 0.066 4.026 3.960 0.000 0.000 0.685 325 G C -1.434 173.471 174.900 0.008 0.000 1.350 325 G CA -0.434 44.670 45.100 0.007 0.000 0.837 325 G HN 0.589 nan 8.290 nan 0.000 0.564 326 D N 0.000 120.405 120.400 0.008 0.000 6.856 326 D HA 0.000 4.640 4.640 0.000 0.000 0.175 326 D CA 0.000 54.005 54.000 0.008 0.000 0.868 326 D CB 0.000 40.806 40.800 0.009 0.000 0.688 326 D HN 0.000 nan 8.370 nan 0.000 0.683