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 1j35_1_C DATA FIRST_RESID 401 DATA SEQUENCE YNSGKLXXFV RGNLXRXcKX XKcSFXXARX VFXNTXKTTX FWKQYV 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 401 Y HA 0.000 nan 4.550 nan 0.000 0.201 401 Y C 0.000 175.924 175.900 0.041 0.000 1.272 401 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 401 Y CB 0.000 38.499 38.460 0.064 0.000 1.050 402 N N 4.343 122.790 118.700 -0.423 0.000 2.437 402 N HA 0.266 5.008 4.740 0.004 0.000 0.259 402 N C 0.172 175.237 175.510 -0.741 0.000 0.983 402 N CA -0.055 52.734 53.050 -0.436 0.000 0.937 402 N CB 2.024 40.400 38.487 -0.184 0.000 1.122 402 N HN 0.665 nan 8.380 nan 0.000 0.499 403 S N 0.907 116.225 115.700 -0.637 0.000 2.453 403 S HA 0.043 4.515 4.470 0.004 0.000 0.231 403 S C 1.332 175.791 174.600 -0.234 0.000 1.005 403 S CA 0.626 58.549 58.200 -0.462 0.000 0.949 403 S CB -0.052 63.005 63.200 -0.239 0.000 0.774 403 S HN 0.896 nan 8.310 nan 0.000 0.510 404 G N 1.387 110.068 108.800 -0.198 0.000 2.165 404 G HA2 -0.232 3.731 3.960 0.004 0.000 0.226 404 G HA3 -0.232 3.731 3.960 0.004 0.000 0.226 404 G C 0.305 175.141 174.900 -0.106 0.000 1.035 404 G CA 0.575 45.604 45.100 -0.118 0.000 0.744 404 G HN 0.477 nan 8.290 nan 0.000 0.501 405 K N -1.227 119.090 120.400 -0.139 0.000 4.399 405 K HA 0.740 5.062 4.320 0.004 0.000 0.226 405 K C 0.934 177.371 176.600 -0.272 0.000 1.205 405 K CA -0.193 55.995 56.287 -0.165 0.000 1.822 405 K CB 0.430 32.837 32.500 -0.155 0.000 2.605 405 K HN 0.234 nan 8.250 nan 0.000 0.531 410 V N 0.662 120.672 119.914 0.158 0.000 2.686 410 V HA 0.530 4.652 4.120 0.004 0.000 0.295 410 V C 0.737 176.844 176.094 0.021 0.000 1.057 410 V CA -0.912 61.428 62.300 0.066 0.000 1.012 410 V CB 1.405 33.250 31.823 0.036 0.000 1.006 410 V HN 0.329 nan 8.190 nan 0.000 0.477 411 R N 2.956 123.455 120.500 -0.002 0.000 2.585 411 R HA 0.276 4.619 4.340 0.004 0.000 0.275 411 R C 0.703 176.974 176.300 -0.048 0.000 1.018 411 R CA 0.578 56.661 56.100 -0.029 0.000 1.072 411 R CB 0.036 30.316 30.300 -0.033 0.000 0.953 411 R HN 1.243 nan 8.270 nan 0.000 0.419 412 G N 2.329 111.083 108.800 -0.077 0.000 2.690 412 G HA2 -0.031 3.931 3.960 0.004 0.000 0.239 412 G HA3 -0.031 3.931 3.960 0.004 0.000 0.239 412 G C -0.524 174.300 174.900 -0.126 0.000 1.233 412 G CA -0.297 44.735 45.100 -0.113 0.000 0.847 412 G HN 0.754 nan 8.290 nan 0.000 0.588 413 N N 0.562 119.177 118.700 -0.141 0.000 2.648 413 N HA 0.078 4.820 4.740 0.004 0.000 0.272 413 N C -0.443 174.978 175.510 -0.149 0.000 1.118 413 N CA -0.638 52.333 53.050 -0.132 0.000 0.973 413 N CB 1.469 39.913 38.487 -0.071 0.000 1.565 413 N HN 0.193 nan 8.380 nan 0.000 0.542 423 c N 1.100 119.948 118.600 0.413 0.000 2.667 423 c HA 0.893 5.465 4.570 0.004 0.000 0.323 423 c C 0.447 174.840 174.090 0.505 0.000 1.214 423 c CA -0.459 56.082 56.329 0.353 0.000 1.721 423 c CB 1.003 43.637 42.510 0.206 0.000 2.275 423 c HN 0.837 nan 8.230 nan 0.000 0.491 424 S N 1.414 117.331 115.700 0.362 0.000 2.693 424 S HA 0.623 5.096 4.470 0.004 0.000 0.276 424 S C -0.254 174.401 174.600 0.091 0.000 1.192 424 S CA -0.406 58.001 58.200 0.345 0.000 0.994 424 S CB 0.575 63.889 63.200 0.190 0.000 1.012 424 S HN 1.226 nan 8.310 nan 0.000 0.550 438 T N 1.837 116.321 114.554 -0.118 0.000 2.701 438 T HA -0.059 4.294 4.350 0.004 0.000 0.263 438 T C 1.135 176.011 174.700 0.294 0.000 1.040 438 T CA 1.524 63.678 62.100 0.090 0.000 1.147 438 T CB -0.239 68.445 68.868 -0.308 0.000 0.865 438 T HN 0.186 nan 8.240 nan 0.000 0.426 442 W N 2.810 124.247 121.300 0.227 0.000 2.388 442 W HA -0.108 4.553 4.660 0.001 0.000 0.294 442 W C 1.699 178.293 176.519 0.125 0.000 1.212 442 W CA 1.982 59.460 57.345 0.222 0.000 1.271 442 W CB 0.053 29.714 29.460 0.336 0.000 1.126 442 W HN 0.009 nan 8.180 nan 0.000 0.535 443 K N 0.185 120.700 120.400 0.191 0.000 2.032 443 K HA -0.268 4.054 4.320 0.004 0.000 0.209 443 K C 1.778 178.346 176.600 -0.053 0.000 1.048 443 K CA 2.226 58.552 56.287 0.064 0.000 0.927 443 K CB -0.482 32.067 32.500 0.081 0.000 0.712 443 K HN 0.188 nan 8.250 nan 0.000 0.441 444 Q N -0.806 118.946 119.800 -0.080 0.000 2.451 444 Q HA -0.089 4.253 4.340 0.004 0.000 0.206 444 Q C 1.429 177.297 176.000 -0.219 0.000 0.947 444 Q CA 0.982 56.706 55.803 -0.131 0.000 0.937 444 Q CB -0.167 28.509 28.738 -0.104 0.000 1.025 444 Q HN 0.336 nan 8.270 nan 0.000 0.511 445 Y N -0.504 119.495 120.300 -0.502 0.000 2.441 445 Y HA 0.420 4.972 4.550 0.004 0.000 0.288 445 Y C 0.293 175.870 175.900 -0.538 0.000 1.118 445 Y CA 0.289 58.007 58.100 -0.636 0.000 1.215 445 Y CB 0.949 38.855 38.460 -0.922 0.000 1.118 445 Y HN 0.073 nan 8.280 nan 0.000 0.547 446 V N 0.000 119.619 119.914 -0.492 0.000 2.409 446 V HA 0.000 4.122 4.120 0.004 0.000 0.244 446 V CA 0.000 62.045 62.300 -0.425 0.000 1.235 446 V CB 0.000 31.514 31.823 -0.515 0.000 1.184 446 V HN 0.000 nan 8.190 nan 0.000 0.556