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_C DATA FIRST_RESID -18 DATA SEQUENCE HHHHHHSSGH I 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 -18 H HA 0.000 nan 4.556 nan 0.000 0.296 -18 H C 0.000 175.384 175.328 0.093 0.000 0.993 -18 H CA 0.000 56.105 56.048 0.094 0.000 1.023 -18 H CB 0.000 29.859 29.762 0.161 0.000 1.292 -17 H N 1.197 120.162 119.070 -0.175 0.000 2.646 -17 H HA 0.350 4.906 4.556 0.000 0.000 0.325 -17 H C 0.448 175.534 175.328 -0.404 0.000 1.075 -17 H CA 0.583 56.528 56.048 -0.172 0.000 1.421 -17 H CB 0.632 30.298 29.762 -0.160 0.000 1.461 -17 H HN 0.339 nan 8.280 nan 0.000 0.525 -16 H N 1.938 121.078 119.070 0.116 0.000 2.637 -16 H HA 0.129 4.685 4.556 0.000 0.000 0.363 -16 H C 0.210 175.577 175.328 0.066 0.000 1.131 -16 H CA -0.446 55.703 56.048 0.169 0.000 1.183 -16 H CB 1.557 31.505 29.762 0.310 0.000 1.637 -16 H HN 0.825 nan 8.280 nan 0.000 0.531 -15 H N -0.263 118.951 119.070 0.240 0.000 2.482 -15 H HA 0.026 4.582 4.556 0.000 0.000 0.286 -15 H C 0.326 175.657 175.328 0.004 0.000 1.017 -15 H CA 0.683 56.785 56.048 0.090 0.000 1.322 -15 H CB 0.549 30.362 29.762 0.085 0.000 1.426 -15 H HN 0.520 nan 8.280 nan 0.000 0.546 -14 H N 0.013 119.155 119.070 0.121 0.000 2.600 -14 H HA 0.269 4.825 4.556 0.000 0.000 0.357 -14 H C -1.109 174.328 175.328 0.182 0.000 1.106 -14 H CA -1.146 54.918 56.048 0.026 0.000 1.193 -14 H CB 0.939 30.756 29.762 0.093 0.000 1.594 -14 H HN 0.188 nan 8.280 nan 0.000 0.526 -13 H N 2.687 122.018 119.070 0.435 0.000 2.860 -13 H HA 0.198 4.754 4.556 0.000 0.000 0.312 -13 H C -0.401 175.090 175.328 0.271 0.000 0.995 -13 H CA -0.911 55.273 56.048 0.227 0.000 1.311 -13 H CB 1.213 31.036 29.762 0.102 0.000 1.478 -13 H HN 0.503 nan 8.280 nan 0.000 0.508 -12 S N 1.312 117.146 115.700 0.223 0.000 2.552 -12 S HA -0.008 4.462 4.470 0.000 0.000 0.289 -12 S C 1.404 176.078 174.600 0.122 0.000 1.304 -12 S CA 0.199 58.474 58.200 0.127 0.000 1.063 -12 S CB 0.645 63.830 63.200 -0.025 0.000 0.848 -12 S HN 0.776 nan 8.310 nan 0.000 0.499 -11 S N 2.304 118.074 115.700 0.117 0.000 2.478 -11 S HA 0.367 4.837 4.470 0.000 0.000 0.222 -11 S C 1.180 175.820 174.600 0.066 0.000 1.008 -11 S CA 0.146 58.397 58.200 0.085 0.000 0.928 -11 S CB -0.746 62.500 63.200 0.076 0.000 0.781 -11 S HN 1.475 nan 8.310 nan 0.000 0.518 -10 G N 1.249 110.085 108.800 0.060 0.000 2.750 -10 G HA2 -0.277 3.683 3.960 0.000 0.000 0.228 -10 G HA3 -0.277 3.683 3.960 0.000 0.000 0.228 -10 G C -0.418 174.542 174.900 0.098 0.000 1.367 -10 G CA -0.141 45.000 45.100 0.068 0.000 0.871 -10 G HN 0.884 nan 8.290 nan 0.000 0.560 -9 H N -0.490 118.588 119.070 0.012 0.000 2.929 -9 H HA 0.492 5.048 4.556 0.000 0.000 0.317 -9 H C 1.396 176.731 175.328 0.012 0.000 1.031 -9 H CA 0.623 56.678 56.048 0.012 0.000 1.466 -9 H CB 0.042 29.808 29.762 0.007 0.000 1.482 -9 H HN 1.086 nan 8.280 nan 0.000 0.561 -8 I N 0.000 120.731 120.570 0.268 0.000 0.000 -8 I HA 0.000 4.170 4.170 0.000 0.000 0.000 -8 I CA 0.000 61.425 61.300 0.209 0.000 0.000 -8 I CB 0.000 38.052 38.000 0.086 0.000 0.000 -8 I HN 0.000 nan 8.210 nan 0.000 0.000