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 1iod_1_G DATA FIRST_RESID 401 DATA SEQUENCE ANSFLXXVKQ GNLXRXcLXX AcSLXXARXV FXDAXQTDXF WSKY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 401 A C 0.000 177.616 177.584 0.053 0.000 1.274 401 A CA 0.000 52.085 52.037 0.079 0.000 0.836 401 A CB 0.000 19.048 19.000 0.079 0.000 0.831 402 N N 1.327 120.055 118.700 0.046 0.000 2.408 402 N HA 0.600 5.340 4.740 -0.000 0.000 0.280 402 N C 0.354 175.892 175.510 0.047 0.000 1.002 402 N CA 0.194 53.263 53.050 0.031 0.000 0.907 402 N CB 1.856 40.349 38.487 0.010 0.000 1.161 402 N HN 0.869 nan 8.380 nan 0.000 0.488 403 S N 0.950 116.683 115.700 0.055 0.000 2.607 403 S HA 0.321 4.790 4.470 -0.000 0.000 0.272 403 S C 1.185 175.862 174.600 0.128 0.000 1.166 403 S CA -0.488 57.770 58.200 0.096 0.000 1.021 403 S CB 0.274 63.528 63.200 0.090 0.000 1.113 403 S HN 0.397 nan 8.310 nan 0.000 0.531 404 F N 0.233 120.187 119.950 0.007 0.000 2.134 404 F HA 0.201 4.728 4.527 0.000 0.000 0.299 404 F C 0.573 176.375 175.800 0.002 0.000 1.097 404 F CA 1.282 59.285 58.000 0.005 0.000 1.264 404 F CB -0.151 38.851 39.000 0.004 0.000 1.001 404 F HN 0.240 nan 8.300 nan 0.000 0.479 409 K N 1.319 121.704 120.400 -0.025 0.000 2.230 409 K HA 0.350 4.670 4.320 -0.000 0.000 0.253 409 K C 0.097 176.675 176.600 -0.038 0.000 1.008 409 K CA -0.165 56.105 56.287 -0.027 0.000 0.910 409 K CB 0.537 33.022 32.500 -0.024 0.000 0.994 409 K HN 0.275 nan 8.250 nan 0.000 0.495 410 Q N 0.709 120.484 119.800 -0.041 0.000 2.352 410 Q HA 0.130 4.470 4.340 -0.000 0.000 0.260 410 Q C -0.046 175.914 176.000 -0.068 0.000 0.976 410 Q CA 0.202 55.973 55.803 -0.053 0.000 0.881 410 Q CB 0.912 29.619 28.738 -0.051 0.000 1.235 410 Q HN 0.669 nan 8.270 nan 0.000 0.419 411 G N 3.119 111.866 108.800 -0.088 0.000 2.664 411 G HA2 0.160 4.120 3.960 -0.000 0.000 0.242 411 G HA3 0.160 4.120 3.960 -0.000 0.000 0.242 411 G C -0.606 174.213 174.900 -0.134 0.000 1.225 411 G CA -0.330 44.702 45.100 -0.114 0.000 0.849 411 G HN 0.764 nan 8.290 nan 0.000 0.581 412 N N 0.418 119.028 118.700 -0.150 0.000 2.578 412 N HA 0.100 4.840 4.740 -0.000 0.000 0.282 412 N C -0.496 174.905 175.510 -0.182 0.000 1.119 412 N CA -0.663 52.294 53.050 -0.155 0.000 0.948 412 N CB 2.036 40.466 38.487 -0.095 0.000 1.546 412 N HN 0.335 nan 8.380 nan 0.000 0.525 422 c N 1.313 120.194 118.600 0.469 0.000 2.614 422 c HA 0.981 5.551 4.570 -0.000 0.000 0.320 422 c C 0.702 175.107 174.090 0.524 0.000 1.200 422 c CA -0.029 56.528 56.329 0.379 0.000 1.700 422 c CB 1.055 43.727 42.510 0.270 0.000 2.275 422 c HN 1.835 nan 8.230 nan 0.000 0.492 423 S N 2.505 118.389 115.700 0.308 0.000 2.681 423 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 423 S C 0.113 174.666 174.600 -0.078 0.000 1.209 423 S CA -0.648 57.694 58.200 0.237 0.000 0.988 423 S CB 0.381 63.637 63.200 0.093 0.000 1.006 423 S HN 1.023 nan 8.310 nan 0.000 0.558 437 T N 1.791 116.168 114.554 -0.295 0.000 2.788 437 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 437 T C 0.496 175.234 174.700 0.062 0.000 1.044 437 T CA 1.623 63.676 62.100 -0.078 0.000 1.139 437 T CB -0.258 68.644 68.868 0.056 0.000 0.867 437 T HN 0.155 nan 8.240 nan 0.000 0.454 441 W N 2.729 124.038 121.300 0.014 0.000 2.342 441 W HA -0.157 4.503 4.660 -0.000 0.000 0.297 441 W C 2.219 178.709 176.519 -0.049 0.000 1.213 441 W CA 2.499 59.828 57.345 -0.025 0.000 1.251 441 W CB -0.217 29.311 29.460 0.113 0.000 1.136 441 W HN 0.310 nan 8.180 nan 0.000 0.526 442 S N 0.219 115.955 115.700 0.060 0.000 2.447 442 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 442 S C 1.167 175.692 174.600 -0.124 0.000 1.006 442 S CA 0.988 59.169 58.200 -0.032 0.000 0.957 442 S CB -0.349 62.865 63.200 0.024 0.000 0.773 442 S HN 0.294 nan 8.310 nan 0.000 0.507 443 K N -0.318 119.983 120.400 -0.166 0.000 2.440 443 K HA 0.309 4.629 4.320 -0.000 0.000 0.206 443 K C -0.572 175.884 176.600 -0.240 0.000 1.025 443 K CA -0.362 55.823 56.287 -0.170 0.000 1.135 443 K CB 0.276 32.708 32.500 -0.113 0.000 0.856 443 K HN 0.375 nan 8.250 nan 0.000 0.502 444 Y N 0.000 119.961 120.300 -0.565 0.000 0.000 444 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 444 Y CA 0.000 57.700 58.100 -0.666 0.000 0.000 444 Y CB 0.000 37.862 38.460 -0.997 0.000 0.000 444 Y HN 0.000 nan 8.280 nan 0.000 0.000