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 3jzp_1_P DATA FIRST_RESID 17 DATA SEQUENCE LTFEHWWAQL TS 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.946 176.870 0.127 0.000 1.165 17 L CA 0.000 54.859 54.840 0.032 0.000 0.813 17 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 18 T N -3.360 111.211 114.554 0.029 0.000 2.940 18 T HA 0.389 4.737 4.350 -0.004 0.000 0.288 18 T C 0.573 175.453 174.700 0.301 0.000 1.033 18 T CA -0.532 61.665 62.100 0.161 0.000 1.033 18 T CB 2.120 71.044 68.868 0.092 0.000 1.079 18 T HN 0.060 nan 8.240 nan 0.000 0.496 19 F N 1.379 121.476 119.950 0.246 0.000 2.095 19 F HA -0.034 4.490 4.527 -0.004 0.000 0.298 19 F C 2.289 178.267 175.800 0.295 0.000 1.104 19 F CA 1.996 60.181 58.000 0.307 0.000 1.232 19 F CB -0.320 38.776 39.000 0.160 0.000 0.987 19 F HN 0.745 nan 8.300 nan 0.000 0.475 20 E N -0.378 119.884 120.200 0.103 0.000 2.118 20 E HA -0.281 4.067 4.350 -0.004 0.000 0.195 20 E C 2.116 178.689 176.600 -0.045 0.000 0.992 20 E CA 1.787 58.193 56.400 0.010 0.000 0.804 20 E CB -0.629 29.134 29.700 0.104 0.000 0.741 20 E HN 0.681 nan 8.360 nan 0.000 0.458 21 H N -1.468 117.500 119.070 -0.170 0.000 2.319 21 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 21 H C 1.657 176.774 175.328 -0.351 0.000 1.092 21 H CA 2.511 58.359 56.048 -0.333 0.000 1.302 21 H CB -0.403 29.017 29.762 -0.570 0.000 1.373 21 H HN 0.254 nan 8.280 nan 0.000 0.497 22 W N -0.551 120.688 121.300 -0.101 0.000 2.407 22 W HA -0.103 4.552 4.660 -0.008 0.000 0.305 22 W C 2.615 178.997 176.519 -0.228 0.000 1.196 22 W CA 0.312 57.560 57.345 -0.161 0.000 1.311 22 W CB -0.686 28.752 29.460 -0.036 0.000 1.135 22 W HN 0.254 nan 8.180 nan 0.000 0.514 23 W N 1.297 122.421 121.300 -0.294 0.000 2.358 23 W HA -0.219 4.443 4.660 0.002 0.000 0.303 23 W C 2.085 178.487 176.519 -0.196 0.000 1.208 23 W CA 2.271 59.403 57.345 -0.355 0.000 1.274 23 W CB -0.619 28.405 29.460 -0.727 0.000 1.138 23 W HN -0.087 nan 8.180 nan 0.000 0.515 24 A N 0.459 123.229 122.820 -0.084 0.000 2.070 24 A HA -0.234 4.084 4.320 -0.004 0.000 0.220 24 A C 1.831 179.299 177.584 -0.194 0.000 1.159 24 A CA 1.528 53.498 52.037 -0.112 0.000 0.656 24 A CB -0.782 18.171 19.000 -0.079 0.000 0.800 24 A HN 0.545 nan 8.150 nan 0.000 0.453 25 Q N -0.609 119.055 119.800 -0.226 0.000 2.444 25 Q HA 0.172 4.510 4.340 -0.004 0.000 0.206 25 Q C 1.315 177.197 176.000 -0.196 0.000 0.948 25 Q CA 0.154 55.841 55.803 -0.194 0.000 0.946 25 Q CB -0.088 28.543 28.738 -0.178 0.000 1.027 25 Q HN 0.674 nan 8.270 nan 0.000 0.513 26 L N 0.482 121.523 121.223 -0.303 0.000 2.478 26 L HA 0.018 4.356 4.340 -0.004 0.000 0.223 26 L C 0.928 177.644 176.870 -0.256 0.000 1.140 26 L CA 0.510 55.150 54.840 -0.333 0.000 0.842 26 L CB -0.187 41.516 42.059 -0.592 0.000 0.953 26 L HN 0.165 nan 8.230 nan 0.000 0.452 27 T N -3.363 111.061 114.554 -0.216 0.000 2.893 27 T HA 0.507 4.855 4.350 -0.004 0.000 0.291 27 T C 0.019 174.660 174.700 -0.099 0.000 1.028 27 T CA -0.714 61.304 62.100 -0.138 0.000 0.995 27 T CB 2.222 71.024 68.868 -0.110 0.000 1.051 27 T HN 0.086 nan 8.240 nan 0.000 0.470 28 S N 0.000 115.657 115.700 -0.071 0.000 2.498 28 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 28 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 28 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 28 S HN 0.000 nan 8.310 nan 0.000 0.517