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 3a9e_1_I DATA FIRST_RESID 1471 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 1471 K HA 0.000 nan 4.320 nan 0.000 0.191 1471 K C 0.000 176.552 176.600 -0.081 0.000 0.988 1471 K CA 0.000 56.160 56.287 -0.213 0.000 0.838 1471 K CB 0.000 32.344 32.500 -0.260 0.000 1.064 1472 H N 1.842 120.981 119.070 0.115 0.000 2.791 1472 H HA -0.132 4.423 4.556 -0.000 0.000 0.302 1472 H C 0.593 176.070 175.328 0.248 0.000 1.198 1472 H CA 0.516 56.638 56.048 0.123 0.000 1.145 1472 H CB -1.107 28.675 29.762 0.033 0.000 1.385 1472 H HN 0.217 nan 8.280 nan 0.000 0.409 1473 K N 0.684 121.213 120.400 0.215 0.000 1.987 1473 K HA -0.111 4.208 4.320 -0.000 0.000 0.216 1473 K C 2.085 178.780 176.600 0.159 0.000 1.051 1473 K CA 1.937 58.323 56.287 0.165 0.000 0.942 1473 K CB -0.377 32.164 32.500 0.070 0.000 0.722 1473 K HN 0.479 nan 8.250 nan 0.000 0.444 1474 I N 0.912 121.546 120.570 0.107 0.000 2.163 1474 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 1474 I C 2.424 178.584 176.117 0.073 0.000 1.085 1474 I CA 0.717 62.062 61.300 0.076 0.000 1.347 1474 I CB -0.356 37.675 38.000 0.051 0.000 1.044 1474 I HN 0.014 nan 8.210 nan 0.000 0.408 1475 L N 0.695 121.960 121.223 0.071 0.000 2.042 1475 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 1475 L C 2.466 179.309 176.870 -0.045 0.000 1.076 1475 L CA 2.126 56.958 54.840 -0.012 0.000 0.749 1475 L CB -0.991 41.029 42.059 -0.065 0.000 0.893 1475 L HN 0.233 nan 8.230 nan 0.000 0.432 1476 H N -1.290 117.808 119.070 0.047 0.000 2.353 1476 H HA -0.118 4.438 4.556 0.000 0.000 0.300 1476 H C 2.428 177.768 175.328 0.020 0.000 1.090 1476 H CA 1.838 57.904 56.048 0.032 0.000 1.327 1476 H CB 0.016 29.804 29.762 0.044 0.000 1.383 1476 H HN 0.233 nan 8.280 nan 0.000 0.508 1477 R N -0.185 120.398 120.500 0.139 0.000 2.083 1477 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 1477 R C 1.772 178.100 176.300 0.046 0.000 1.137 1477 R CA 1.259 57.405 56.100 0.077 0.000 0.951 1477 R CB -0.234 30.101 30.300 0.059 0.000 0.851 1477 R HN 0.150 nan 8.270 nan 0.000 0.434 1478 L N 0.305 121.547 121.223 0.030 0.000 2.191 1478 L HA -0.139 4.200 4.340 -0.000 0.000 0.212 1478 L C 1.971 178.843 176.870 0.003 0.000 1.103 1478 L CA 1.558 56.404 54.840 0.010 0.000 0.769 1478 L CB -0.402 41.657 42.059 -0.001 0.000 0.908 1478 L HN 0.227 nan 8.230 nan 0.000 0.438 1479 L N -0.988 120.235 121.223 0.000 0.000 2.375 1479 L HA -0.079 4.260 4.340 -0.000 0.000 0.215 1479 L C 2.394 179.273 176.870 0.015 0.000 1.108 1479 L CA 0.367 55.202 54.840 -0.009 0.000 0.830 1479 L CB -0.214 41.819 42.059 -0.043 0.000 0.959 1479 L HN 0.456 nan 8.230 nan 0.000 0.457 1480 Q N -0.746 119.076 119.800 0.035 0.000 2.331 1480 Q HA -0.025 4.314 4.340 -0.000 0.000 0.203 1480 Q C 0.132 176.147 176.000 0.024 0.000 0.944 1480 Q CA -0.058 55.768 55.803 0.039 0.000 0.892 1480 Q CB -0.146 28.624 28.738 0.054 0.000 0.983 1480 Q HN 0.254 nan 8.270 nan 0.000 0.482 1481 D N 0.000 120.411 120.400 0.019 0.000 0.000 1481 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 1481 D CA 0.000 54.008 54.000 0.013 0.000 0.000 1481 D CB 0.000 40.806 40.800 0.009 0.000 0.000 1481 D HN 0.000 nan 8.370 nan 0.000 0.000