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 2b1h_1_P DATA FIRST_RESID 303 DATA SEQUENCE TKKSIKIXXR PRQAFYAT 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 0.000 174.713 174.700 0.022 0.000 1.109 303 T CA 0.000 62.113 62.100 0.022 0.000 1.349 303 T CB 0.000 68.876 68.868 0.013 0.000 0.612 304 K N 1.010 121.418 120.400 0.013 0.000 2.525 304 K HA 0.193 4.513 4.320 0.000 0.000 0.192 304 K C 1.808 178.412 176.600 0.008 0.000 1.029 304 K CA 0.352 56.646 56.287 0.012 0.000 1.029 304 K CB -0.277 32.225 32.500 0.003 0.000 0.814 304 K HN 0.522 nan 8.250 nan 0.000 0.503 305 K N 1.782 122.183 120.400 0.002 0.000 2.057 305 K HA -0.071 4.249 4.320 0.000 0.000 0.207 305 K C 0.437 177.067 176.600 0.049 0.000 1.049 305 K CA 0.717 56.987 56.287 -0.027 0.000 0.931 305 K CB 0.035 32.507 32.500 -0.046 0.000 0.714 305 K HN 0.146 nan 8.250 nan 0.000 0.440 306 S N 0.867 116.633 115.700 0.110 0.000 2.537 306 S HA 0.098 4.568 4.470 0.000 0.000 0.286 306 S C 0.078 174.783 174.600 0.174 0.000 1.299 306 S CA -0.439 57.870 58.200 0.182 0.000 1.067 306 S CB 0.189 63.460 63.200 0.118 0.000 0.864 306 S HN 0.203 nan 8.310 nan 0.000 0.494 307 I N 3.066 123.798 120.570 0.270 0.000 2.355 307 I HA 0.309 4.479 4.170 0.000 0.000 0.288 307 I C -0.154 176.082 176.117 0.198 0.000 0.999 307 I CA -0.631 60.814 61.300 0.242 0.000 1.163 307 I CB 1.486 39.682 38.000 0.327 0.000 1.316 307 I HN 0.626 nan 8.210 nan 0.000 0.454 308 K N 7.926 128.392 120.400 0.110 0.000 2.281 308 K HA 0.504 4.824 4.320 0.000 0.000 0.272 308 K C -0.217 176.417 176.600 0.055 0.000 1.048 308 K CA -0.431 55.883 56.287 0.044 0.000 0.898 308 K CB 1.372 33.882 32.500 0.017 0.000 1.128 308 K HN 0.554 nan 8.250 nan 0.000 0.460 313 P HA 0.062 nan 4.420 nan 0.000 0.266 313 P C -0.593 176.686 177.300 -0.034 0.000 1.195 313 P CA 0.163 63.251 63.100 -0.021 0.000 0.768 313 P CB 0.367 32.058 31.700 -0.015 0.000 0.838 314 R N -1.694 118.786 120.500 -0.034 0.000 3.863 314 R HA -0.191 4.149 4.340 0.000 0.000 0.313 314 R C 0.503 176.763 176.300 -0.067 0.000 1.202 314 R CA 0.983 57.058 56.100 -0.042 0.000 0.852 314 R CB -1.269 29.010 30.300 -0.034 0.000 1.292 314 R HN 0.581 nan 8.270 nan 0.000 0.519 315 Q N 0.447 120.195 119.800 -0.087 0.000 2.397 315 Q HA 0.793 5.133 4.340 0.000 0.000 0.275 315 Q C -1.738 174.161 176.000 -0.169 0.000 1.090 315 Q CA -0.101 55.612 55.803 -0.150 0.000 0.809 315 Q CB 2.630 31.259 28.738 -0.181 0.000 1.362 315 Q HN 0.209 nan 8.270 nan 0.000 0.431 316 A N 2.812 125.485 122.820 -0.245 0.000 2.517 316 A HA 0.692 5.012 4.320 0.000 0.000 0.297 316 A C -1.700 175.685 177.584 -0.331 0.000 1.050 316 A CA -0.569 51.346 52.037 -0.204 0.000 0.694 316 A CB 0.772 19.736 19.000 -0.060 0.000 1.277 316 A HN 0.530 nan 8.150 nan 0.000 0.400 317 F N 0.366 120.308 119.950 -0.014 0.000 2.378 317 F HA 0.540 5.067 4.527 0.000 0.000 0.325 317 F C 0.481 176.291 175.800 0.017 0.000 1.097 317 F CA 0.250 58.181 58.000 -0.115 0.000 1.079 317 F CB 0.254 39.131 39.000 -0.206 0.000 1.240 317 F HN 0.623 nan 8.300 nan 0.000 0.519 318 Y N -0.633 119.793 120.300 0.210 0.000 3.225 318 Y HA -0.149 4.401 4.550 -0.000 0.000 0.211 318 Y C 0.457 176.396 175.900 0.064 0.000 1.223 318 Y CA -0.207 57.958 58.100 0.108 0.000 1.284 318 Y CB -2.089 36.425 38.460 0.091 0.000 1.367 318 Y HN 0.604 nan 8.280 nan 0.000 0.566 319 A N 0.292 123.183 122.820 0.118 0.000 2.363 319 A HA 0.644 4.964 4.320 0.000 0.000 0.270 319 A C 0.835 178.457 177.584 0.062 0.000 1.121 319 A CA 0.165 52.244 52.037 0.070 0.000 0.800 319 A CB 0.355 19.364 19.000 0.014 0.000 1.052 319 A HN 0.425 nan 8.150 nan 0.000 0.493 320 T N 0.000 114.586 114.554 0.053 0.000 0.000 320 T HA 0.000 4.350 4.350 0.000 0.000 0.000 320 T CA 0.000 62.127 62.100 0.046 0.000 0.000 320 T CB 0.000 68.893 68.868 0.042 0.000 0.000 320 T HN 0.000 nan 8.240 nan 0.000 0.000