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 1jlu_1_S DATA FIRST_RESID 361 DATA SEQUENCE TTYADFIASG RTGRRAXIHD 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 361 T HA 0.000 nan 4.350 nan 0.000 0.228 361 T C 0.000 174.760 174.700 0.100 0.000 1.109 361 T CA 0.000 62.150 62.100 0.083 0.000 1.349 361 T CB 0.000 68.933 68.868 0.108 0.000 0.612 362 T N 0.905 115.522 114.554 0.104 0.000 2.759 362 T HA -0.096 4.256 4.350 0.003 0.000 0.269 362 T C 1.337 176.135 174.700 0.163 0.000 1.042 362 T CA 2.044 64.209 62.100 0.108 0.000 1.140 362 T CB -0.709 68.211 68.868 0.086 0.000 0.864 362 T HN 0.653 nan 8.240 nan 0.000 0.455 363 Y N 1.839 122.186 120.300 0.078 0.000 2.128 363 Y HA -0.118 4.433 4.550 0.002 0.000 0.284 363 Y C 2.569 178.558 175.900 0.148 0.000 1.154 363 Y CA 1.205 59.377 58.100 0.121 0.000 1.149 363 Y CB -0.484 38.023 38.460 0.077 0.000 0.976 363 Y HN 0.198 nan 8.280 nan 0.000 0.505 364 A N 0.105 122.979 122.820 0.089 0.000 1.902 364 A HA -0.205 4.117 4.320 0.003 0.000 0.217 364 A C 1.866 179.418 177.584 -0.055 0.000 1.181 364 A CA 1.989 54.018 52.037 -0.013 0.000 0.623 364 A CB -0.788 18.245 19.000 0.055 0.000 0.818 364 A HN 0.561 nan 8.150 nan 0.000 0.443 365 D N -1.064 119.343 120.400 0.012 0.000 2.117 365 D HA -0.125 4.516 4.640 0.003 0.000 0.197 365 D C 1.590 177.900 176.300 0.016 0.000 0.987 365 D CA 1.119 55.129 54.000 0.016 0.000 0.829 365 D CB -0.460 40.369 40.800 0.049 0.000 0.961 365 D HN 0.429 nan 8.370 nan 0.000 0.460 366 F N 2.116 121.984 119.950 -0.137 0.000 2.046 366 F HA -0.209 4.320 4.527 0.002 0.000 0.297 366 F C 2.130 177.813 175.800 -0.195 0.000 1.123 366 F CA 1.002 58.907 58.000 -0.159 0.000 1.199 366 F CB -0.459 38.424 39.000 -0.195 0.000 0.972 366 F HN -0.175 nan 8.300 nan 0.000 0.474 367 I N 0.971 121.238 120.570 -0.506 0.000 2.236 367 I HA -0.307 3.865 4.170 0.003 0.000 0.249 367 I C 2.470 178.364 176.117 -0.371 0.000 1.102 367 I CA 1.688 62.673 61.300 -0.524 0.000 1.365 367 I CB -2.398 35.352 38.000 -0.415 0.000 1.051 367 I HN 0.290 nan 8.210 nan 0.000 0.420 368 A N 0.369 123.037 122.820 -0.255 0.000 2.251 368 A HA 0.077 4.399 4.320 0.003 0.000 0.209 368 A C 1.458 178.935 177.584 -0.178 0.000 1.187 368 A CA 0.439 52.370 52.037 -0.176 0.000 0.823 368 A CB -0.431 18.506 19.000 -0.105 0.000 0.846 368 A HN 0.514 nan 8.150 nan 0.000 0.486 369 S N -1.176 114.370 115.700 -0.256 0.000 2.617 369 S HA 0.414 4.886 4.470 0.003 0.000 0.259 369 S C 1.180 175.663 174.600 -0.194 0.000 1.301 369 S CA 0.167 58.246 58.200 -0.202 0.000 0.984 369 S CB 1.115 64.205 63.200 -0.182 0.000 0.954 369 S HN 0.515 nan 8.310 nan 0.000 0.572 370 G N -0.360 108.367 108.800 -0.122 0.000 3.042 370 G HA2 0.146 4.108 3.960 0.003 0.000 0.212 370 G HA3 0.146 4.108 3.960 0.003 0.000 0.212 370 G C 0.811 175.656 174.900 -0.092 0.000 1.166 370 G CA -0.482 44.559 45.100 -0.097 0.000 0.767 370 G HN 0.695 nan 8.290 nan 0.000 0.546 371 R N 0.339 120.777 120.500 -0.104 0.000 2.865 371 R HA 0.193 4.535 4.340 0.003 0.000 0.370 371 R C 0.836 177.094 176.300 -0.070 0.000 1.168 371 R CA -0.087 55.987 56.100 -0.043 0.000 1.058 371 R CB 0.343 30.665 30.300 0.038 0.000 1.419 371 R HN 0.049 nan 8.270 nan 0.000 0.580 372 T N -0.710 113.710 114.554 -0.223 0.000 3.067 372 T HA 0.035 4.387 4.350 0.003 0.000 0.261 372 T C 1.194 175.852 174.700 -0.069 0.000 1.110 372 T CA 0.694 62.623 62.100 -0.284 0.000 1.113 372 T CB 0.394 68.976 68.868 -0.476 0.000 0.917 372 T HN 0.460 nan 8.240 nan 0.000 0.499 373 G N 0.901 109.673 108.800 -0.048 0.000 2.509 373 G HA2 0.439 4.401 3.960 0.003 0.000 0.269 373 G HA3 0.439 4.401 3.960 0.003 0.000 0.269 373 G C -0.457 174.453 174.900 0.017 0.000 1.416 373 G CA -0.964 44.128 45.100 -0.013 0.000 1.052 373 G HN 0.246 nan 8.290 nan 0.000 0.542 374 R N 0.107 120.614 120.500 0.012 0.000 2.370 374 R HA 0.209 4.551 4.340 0.003 0.000 0.309 374 R C -0.459 175.849 176.300 0.012 0.000 1.059 374 R CA -0.117 55.993 56.100 0.017 0.000 0.981 374 R CB 0.552 30.860 30.300 0.013 0.000 0.972 374 R HN 0.322 nan 8.270 nan 0.000 0.437 375 R N 1.991 122.501 120.500 0.017 0.000 2.265 375 R HA 0.330 4.672 4.340 0.003 0.000 0.314 375 R C 0.069 176.366 176.300 -0.005 0.000 1.053 375 R CA -0.320 55.785 56.100 0.008 0.000 0.931 375 R CB 0.963 31.273 30.300 0.016 0.000 1.024 375 R HN 0.611 nan 8.270 nan 0.000 0.457 379 H N 0.850 119.922 119.070 0.004 0.000 3.129 379 H HA 0.391 4.948 4.556 0.002 0.000 0.342 379 H C -1.352 173.978 175.328 0.003 0.000 1.092 379 H CA -0.342 55.708 56.048 0.003 0.000 1.310 379 H CB 1.451 31.214 29.762 0.003 0.000 1.932 379 H HN 1.128 nan 8.280 nan 0.000 0.507 380 D N 0.000 120.500 120.400 0.167 0.000 0.000 380 D HA 0.000 4.642 4.640 0.003 0.000 0.000 380 D CA 0.000 54.061 54.000 0.101 0.000 0.000 380 D CB 0.000 40.842 40.800 0.070 0.000 0.000 380 D HN 0.000 nan 8.370 nan 0.000 0.000