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 2wwl_1_Z DATA FIRST_RESID 5 DATA SEQUENCE AAAAAAAAAA AAAAAAAAAA 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 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A C 0.000 177.584 177.584 -0.000 0.000 1.274 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A N 0.328 123.148 122.820 -0.000 0.000 2.304 6 A HA 0.885 5.205 4.320 -0.000 0.000 0.271 6 A C 0.484 178.068 177.584 -0.000 0.000 1.091 6 A CA 0.327 52.364 52.037 -0.000 0.000 0.812 6 A CB 0.694 19.694 19.000 -0.000 0.000 1.056 6 A HN 2.134 10.284 8.150 -0.000 0.000 0.489 7 A N -0.129 122.691 122.820 -0.000 0.000 2.449 7 A HA 0.824 5.144 4.320 -0.000 0.000 0.302 7 A C -0.442 177.142 177.584 -0.000 0.000 1.048 7 A CA 0.074 52.111 52.037 -0.000 0.000 0.708 7 A CB 1.452 20.452 19.000 -0.000 0.000 1.274 7 A HN 2.462 10.612 8.150 -0.000 0.000 0.410 8 A N 0.783 123.603 122.820 -0.000 0.000 2.466 8 A HA 0.857 5.177 4.320 -0.000 0.000 0.284 8 A C -0.571 177.013 177.584 -0.000 0.000 1.049 8 A CA 0.283 52.320 52.037 -0.000 0.000 0.760 8 A CB 0.858 19.858 19.000 -0.000 0.000 1.274 8 A HN 2.551 10.701 8.150 -0.000 0.000 0.412 9 A N 1.341 124.161 122.820 -0.000 0.000 2.488 9 A HA 0.922 5.242 4.320 -0.000 0.000 0.295 9 A C -0.160 177.424 177.584 -0.000 0.000 1.045 9 A CA 0.204 52.241 52.037 -0.000 0.000 0.703 9 A CB 1.002 20.002 19.000 -0.000 0.000 1.271 9 A HN 2.423 10.573 8.150 -0.000 0.000 0.400 10 A N 0.961 123.781 122.820 -0.000 0.000 2.468 10 A HA 1.031 5.351 4.320 -0.000 0.000 0.277 10 A C 0.211 177.795 177.584 -0.000 0.000 1.203 10 A CA -0.160 51.877 52.037 -0.000 0.000 0.932 10 A CB 1.036 20.036 19.000 -0.000 0.000 1.438 10 A HN 2.521 10.671 8.150 -0.000 0.000 0.468 11 A N -1.486 121.334 122.820 -0.000 0.000 2.413 11 A HA 0.822 5.142 4.320 -0.000 0.000 0.307 11 A C -0.222 177.362 177.584 -0.000 0.000 1.087 11 A CA 0.012 52.049 52.037 -0.000 0.000 0.750 11 A CB 1.254 20.254 19.000 -0.000 0.000 1.296 11 A HN 2.232 10.382 8.150 -0.000 0.000 0.423 12 A N -0.122 122.698 122.820 -0.000 0.000 2.330 12 A HA 0.866 5.186 4.320 -0.000 0.000 0.329 12 A C 0.250 177.834 177.584 -0.000 0.000 1.135 12 A CA -0.026 52.011 52.037 -0.000 0.000 0.817 12 A CB 1.450 20.450 19.000 -0.000 0.000 1.269 12 A HN 2.375 10.525 8.150 -0.000 0.000 0.469 13 A N -0.258 122.562 122.820 -0.000 0.000 2.574 13 A HA 0.618 4.938 4.320 -0.000 0.000 0.246 13 A C 0.519 178.103 177.584 -0.000 0.000 1.025 13 A CA 0.774 52.811 52.037 -0.000 0.000 1.043 13 A CB -0.735 18.265 19.000 -0.000 0.000 1.177 13 A HN 2.034 10.184 8.150 -0.000 0.000 0.526 14 A N 0.270 123.090 122.820 -0.000 0.000 2.269 14 A HA 0.846 5.166 4.320 -0.000 0.000 0.319 14 A C 0.606 178.190 177.584 -0.000 0.000 1.110 14 A CA 0.138 52.175 52.037 -0.000 0.000 0.847 14 A CB 0.481 19.481 19.000 -0.000 0.000 1.161 14 A HN 1.613 9.763 8.150 -0.000 0.000 0.497 15 A N -0.434 122.386 122.820 -0.000 0.000 2.388 15 A HA 0.554 4.874 4.320 -0.000 0.000 0.257 15 A C 0.883 178.467 177.584 -0.000 0.000 1.095 15 A CA 0.246 52.283 52.037 -0.000 0.000 0.791 15 A CB 0.262 19.262 19.000 -0.000 0.000 1.029 15 A HN 1.935 10.085 8.150 -0.000 0.000 0.489 16 A N 1.602 124.422 122.820 -0.000 0.000 2.343 16 A HA 0.586 4.906 4.320 -0.000 0.000 0.223 16 A C 1.238 178.822 177.584 -0.000 0.000 1.214 16 A CA 0.722 52.759 52.037 -0.000 0.000 0.900 16 A CB -0.533 18.467 19.000 -0.000 0.000 0.942 16 A HN 1.761 9.911 8.150 -0.000 0.000 0.507 17 A N -0.586 122.234 122.820 -0.000 0.000 2.498 17 A HA 0.521 4.841 4.320 -0.000 0.000 0.239 17 A C 0.930 178.514 177.584 -0.000 0.000 1.068 17 A CA 0.697 52.734 52.037 -0.000 0.000 0.766 17 A CB 0.220 19.220 19.000 -0.000 0.000 1.003 17 A HN 1.517 9.667 8.150 -0.000 0.000 0.497 18 A N 0.721 123.541 122.820 -0.000 0.000 2.679 18 A HA 0.585 4.905 4.320 -0.000 0.000 0.168 18 A C 0.772 178.356 177.584 -0.000 0.000 1.561 18 A CA 0.859 52.896 52.037 -0.000 0.000 1.139 18 A CB -0.707 18.293 19.000 -0.000 0.000 1.395 18 A HN 2.143 10.293 8.150 -0.000 0.000 0.483 19 A N 0.283 123.103 122.820 -0.000 0.000 2.295 19 A HA 0.872 5.192 4.320 -0.000 0.000 0.318 19 A C 0.204 177.788 177.584 -0.000 0.000 1.134 19 A CA 0.209 52.246 52.037 -0.000 0.000 0.827 19 A CB 0.867 19.867 19.000 -0.000 0.000 1.136 19 A HN 1.681 9.831 8.150 -0.000 0.000 0.493 20 A N 0.434 123.254 122.820 -0.000 0.000 2.380 20 A HA 0.803 5.123 4.320 -0.000 0.000 0.315 20 A C 0.388 177.972 177.584 -0.000 0.000 1.101 20 A CA -0.093 51.944 52.037 -0.000 0.000 0.771 20 A CB 0.847 19.847 19.000 -0.000 0.000 1.287 20 A HN 2.270 10.420 8.150 -0.000 0.000 0.436 21 A N 0.306 123.126 122.820 -0.000 0.000 2.466 21 A HA 0.537 4.856 4.320 -0.000 0.000 0.238 21 A C 0.626 178.210 177.584 -0.000 0.000 1.074 21 A CA 0.483 52.520 52.037 -0.000 0.000 0.774 21 A CB -0.133 18.867 19.000 -0.000 0.000 1.015 21 A HN 2.238 10.388 8.150 -0.000 0.000 0.498 22 A N 0.995 123.815 122.820 -0.000 0.000 2.292 22 A HA 0.679 4.999 4.320 -0.000 0.000 0.319 22 A C 0.879 178.463 177.584 -0.000 0.000 1.206 22 A CA 0.274 52.311 52.037 -0.000 0.000 0.835 22 A CB -0.066 18.934 19.000 -0.000 0.000 1.164 22 A HN 2.751 10.901 8.150 -0.000 0.000 0.505 23 A N 0.875 123.695 122.820 -0.000 0.000 2.739 23 A HA 0.164 4.484 4.320 -0.000 0.000 0.296 23 A C 0.931 178.515 177.584 -0.000 0.000 1.488 23 A CA 0.990 53.027 52.037 -0.000 0.000 0.746 23 A CB -2.068 16.932 19.000 -0.000 0.000 1.047 23 A HN 2.635 10.785 8.150 -0.000 0.000 0.477 24 A N 0.000 122.820 122.820 -0.000 0.000 0.000 24 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 24 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 24 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 24 A HN 0.000 8.150 8.150 -0.000 0.000 0.000