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 3oka_1_D DATA FIRST_RESID -20 DATA SEQUENCE HHHHHHHHSS GHIE 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 -20 H HA 0.000 nan 4.556 nan 0.000 0.296 -20 H C 0.000 175.012 175.328 -0.527 0.000 0.993 -20 H CA 0.000 55.783 56.048 -0.442 0.000 1.023 -20 H CB 0.000 29.495 29.762 -0.445 0.000 1.292 -19 H N 1.232 120.126 119.070 -0.295 0.000 2.639 -19 H HA 0.038 4.595 4.556 0.002 0.000 0.267 -19 H C 0.235 175.654 175.328 0.152 0.000 0.958 -19 H CA 0.838 56.825 56.048 -0.101 0.000 1.221 -19 H CB 0.600 30.134 29.762 -0.380 0.000 1.446 -19 H HN 0.947 nan 8.280 nan 0.000 0.512 -18 H N 0.400 119.580 119.070 0.182 0.000 2.826 -18 H HA -0.139 4.417 4.556 0.001 0.000 0.306 -18 H C -0.614 174.803 175.328 0.149 0.000 1.235 -18 H CA 0.331 56.463 56.048 0.140 0.000 1.150 -18 H CB -2.293 27.582 29.762 0.188 0.000 1.409 -18 H HN 0.465 nan 8.280 nan 0.000 0.420 -17 H N 1.061 120.056 119.070 -0.124 0.000 2.646 -17 H HA 0.371 4.928 4.556 0.001 0.000 0.325 -17 H C 0.929 176.014 175.328 -0.405 0.000 1.075 -17 H CA 0.328 56.287 56.048 -0.149 0.000 1.421 -17 H CB 0.655 30.329 29.762 -0.147 0.000 1.461 -17 H HN 0.334 nan 8.280 nan 0.000 0.525 -16 H N 1.950 121.064 119.070 0.074 0.000 2.637 -16 H HA 0.129 4.686 4.556 0.001 0.000 0.363 -16 H C 0.211 175.625 175.328 0.143 0.000 1.131 -16 H CA -0.445 55.660 56.048 0.096 0.000 1.183 -16 H CB 1.566 31.340 29.762 0.020 0.000 1.637 -16 H HN 0.820 nan 8.280 nan 0.000 0.531 -15 H N -0.285 118.986 119.070 0.335 0.000 2.497 -15 H HA 0.029 4.586 4.556 0.002 0.000 0.282 -15 H C 0.332 175.839 175.328 0.298 0.000 1.003 -15 H CA 0.679 56.875 56.048 0.246 0.000 1.307 -15 H CB 0.556 30.418 29.762 0.166 0.000 1.437 -15 H HN 0.519 nan 8.280 nan 0.000 0.544 -14 H N -0.302 119.029 119.070 0.436 0.000 2.600 -14 H HA 0.296 4.853 4.556 0.002 0.000 0.357 -14 H C -1.173 174.484 175.328 0.548 0.000 1.106 -14 H CA -1.171 55.093 56.048 0.361 0.000 1.193 -14 H CB 0.971 30.858 29.762 0.208 0.000 1.594 -14 H HN 0.178 nan 8.280 nan 0.000 0.526 -13 H N 2.129 121.471 119.070 0.454 0.000 2.860 -13 H HA 0.222 4.779 4.556 0.001 0.000 0.312 -13 H C -0.473 175.016 175.328 0.268 0.000 0.995 -13 H CA -0.842 55.342 56.048 0.226 0.000 1.311 -13 H CB 1.293 31.120 29.762 0.108 0.000 1.478 -13 H HN 0.480 nan 8.280 nan 0.000 0.508 -12 S N 1.091 116.905 115.700 0.191 0.000 2.558 -12 S HA 0.006 4.477 4.470 0.002 0.000 0.288 -12 S C 1.309 175.982 174.600 0.121 0.000 1.318 -12 S CA 0.262 58.531 58.200 0.115 0.000 1.056 -12 S CB 0.594 63.770 63.200 -0.040 0.000 0.853 -12 S HN 0.803 nan 8.310 nan 0.000 0.505 -11 S N 2.178 117.949 115.700 0.118 0.000 2.478 -11 S HA 0.378 4.849 4.470 0.002 0.000 0.222 -11 S C 1.179 175.820 174.600 0.067 0.000 1.008 -11 S CA 0.147 58.398 58.200 0.085 0.000 0.928 -11 S CB -0.735 62.511 63.200 0.076 0.000 0.781 -11 S HN 1.479 nan 8.310 nan 0.000 0.518 -10 G N 1.252 110.088 108.800 0.060 0.000 2.741 -10 G HA2 -0.271 3.691 3.960 0.002 0.000 0.222 -10 G HA3 -0.271 3.691 3.960 0.002 0.000 0.222 -10 G C -0.429 174.530 174.900 0.098 0.000 1.364 -10 G CA -0.151 44.990 45.100 0.068 0.000 0.866 -10 G HN 0.879 nan 8.290 nan 0.000 0.555 -9 H N -0.032 119.046 119.070 0.013 0.000 2.929 -9 H HA 0.427 4.984 4.556 0.002 0.000 0.317 -9 H C 0.586 175.922 175.328 0.013 0.000 1.031 -9 H CA -0.747 55.309 56.048 0.012 0.000 1.466 -9 H CB 0.189 29.956 29.762 0.008 0.000 1.482 -9 H HN 0.407 nan 8.280 nan 0.000 0.561 -8 I N 4.235 124.958 120.570 0.255 0.000 2.359 -8 I HA 0.149 4.320 4.170 0.002 0.000 0.294 -8 I C 1.252 177.542 176.117 0.289 0.000 0.987 -8 I CA -0.346 61.077 61.300 0.204 0.000 1.225 -8 I CB 0.326 38.374 38.000 0.080 0.000 1.366 -8 I HN 0.876 nan 8.210 nan 0.000 0.466 -7 E N 0.000 120.307 120.200 0.178 0.000 2.725 -7 E HA 0.000 4.351 4.350 0.002 0.000 0.291 -7 E CA 0.000 56.470 56.400 0.117 0.000 0.976 -7 E CB 0.000 29.728 29.700 0.046 0.000 0.812 -7 E HN 0.000 nan 8.360 nan 0.000 0.440