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 1mzn_1_F DATA FIRST_RESID 2471 DATA SEQUENCE KHKILHRLLQ D 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 2471 K HA 0.000 nan 4.320 nan 0.000 0.191 2471 K C 0.000 176.337 176.600 -0.438 0.000 0.988 2471 K CA 0.000 56.007 56.287 -0.466 0.000 0.838 2471 K CB 0.000 32.123 32.500 -0.628 0.000 1.064 2472 H N 2.405 121.492 119.070 0.029 0.000 2.386 2472 H HA 0.325 4.881 4.556 -0.000 0.000 0.232 2472 H C 0.829 176.269 175.328 0.186 0.000 1.416 2472 H CA -0.235 55.904 56.048 0.152 0.000 1.285 2472 H CB 1.298 31.225 29.762 0.274 0.000 1.625 2472 H HN 0.365 nan 8.280 nan 0.000 0.521 2473 K N 1.355 121.813 120.400 0.097 0.000 2.015 2473 K HA -0.176 4.144 4.320 -0.000 0.000 0.220 2473 K C 1.458 178.130 176.600 0.120 0.000 1.055 2473 K CA 1.769 58.092 56.287 0.060 0.000 0.951 2473 K CB 0.064 32.576 32.500 0.019 0.000 0.725 2473 K HN 0.291 nan 8.250 nan 0.000 0.449 2474 I N 0.690 121.326 120.570 0.109 0.000 2.127 2474 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 2474 I C 2.469 178.646 176.117 0.100 0.000 1.075 2474 I CA 0.816 62.169 61.300 0.087 0.000 1.334 2474 I CB -0.369 37.668 38.000 0.062 0.000 1.040 2474 I HN 0.275 nan 8.210 nan 0.000 0.405 2475 L N 0.599 121.896 121.223 0.124 0.000 2.042 2475 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 2475 L C 2.470 179.368 176.870 0.046 0.000 1.076 2475 L CA 2.136 57.015 54.840 0.066 0.000 0.749 2475 L CB -0.894 41.185 42.059 0.034 0.000 0.893 2475 L HN 0.212 nan 8.230 nan 0.000 0.432 2476 H N -0.711 118.396 119.070 0.061 0.000 2.353 2476 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 2476 H C 2.378 177.723 175.328 0.028 0.000 1.090 2476 H CA 1.877 57.953 56.048 0.047 0.000 1.327 2476 H CB -0.061 29.730 29.762 0.048 0.000 1.383 2476 H HN 0.281 nan 8.280 nan 0.000 0.508 2477 R N 0.025 120.615 120.500 0.151 0.000 2.081 2477 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 2477 R C 2.179 178.509 176.300 0.050 0.000 1.131 2477 R CA 1.223 57.373 56.100 0.082 0.000 0.960 2477 R CB -0.284 30.054 30.300 0.063 0.000 0.856 2477 R HN 0.281 nan 8.270 nan 0.000 0.436 2478 L N 0.380 121.627 121.223 0.041 0.000 2.093 2478 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 2478 L C 2.267 179.141 176.870 0.007 0.000 1.085 2478 L CA 1.056 55.907 54.840 0.019 0.000 0.755 2478 L CB -0.274 41.792 42.059 0.012 0.000 0.904 2478 L HN 0.204 nan 8.230 nan 0.000 0.435 2479 L N -0.825 120.397 121.223 -0.003 0.000 2.131 2479 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 2479 L C 2.729 179.597 176.870 -0.002 0.000 1.087 2479 L CA 0.742 55.572 54.840 -0.018 0.000 0.767 2479 L CB -0.480 41.546 42.059 -0.056 0.000 0.917 2479 L HN 0.340 nan 8.230 nan 0.000 0.441 2480 Q N 0.532 120.342 119.800 0.016 0.000 2.083 2480 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 2480 Q C 0.299 176.310 176.000 0.018 0.000 0.969 2480 Q CA 1.014 56.831 55.803 0.024 0.000 0.838 2480 Q CB -0.183 28.582 28.738 0.044 0.000 0.900 2480 Q HN 0.388 nan 8.270 nan 0.000 0.436 2481 D N 0.000 120.411 120.400 0.019 0.000 0.000 2481 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 2481 D CA 0.000 54.009 54.000 0.014 0.000 0.000 2481 D CB 0.000 40.808 40.800 0.014 0.000 0.000 2481 D HN 0.000 nan 8.370 nan 0.000 0.000