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 2hbh_1_B DATA FIRST_RESID 686 DATA SEQUENCE RHKILHRLLQ 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 686 R HA 0.000 nan 4.340 nan 0.000 0.208 686 R C 0.000 176.259 176.300 -0.068 0.000 0.893 686 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 686 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 687 H N 0.772 119.879 119.070 0.062 0.000 2.903 687 H HA -0.118 4.438 4.556 0.000 0.000 0.285 687 H C 0.586 175.995 175.328 0.134 0.000 1.231 687 H CA 0.738 56.805 56.048 0.033 0.000 1.135 687 H CB -0.842 28.880 29.762 -0.068 0.000 1.328 687 H HN 0.306 nan 8.280 nan 0.000 0.388 688 K N 0.443 120.975 120.400 0.221 0.000 2.057 688 K HA -0.098 4.222 4.320 0.000 0.000 0.207 688 K C 1.939 178.629 176.600 0.151 0.000 1.049 688 K CA 1.782 58.182 56.287 0.187 0.000 0.931 688 K CB 0.040 32.596 32.500 0.094 0.000 0.714 688 K HN 0.412 nan 8.250 nan 0.000 0.440 689 I N 1.051 121.684 120.570 0.106 0.000 2.163 689 I HA -0.290 3.880 4.170 0.000 0.000 0.240 689 I C 2.296 178.447 176.117 0.056 0.000 1.081 689 I CA 1.104 62.445 61.300 0.069 0.000 1.353 689 I CB -0.313 37.716 38.000 0.048 0.000 1.054 689 I HN 0.109 nan 8.210 nan 0.000 0.407 690 L N -0.020 121.221 121.223 0.030 0.000 2.013 690 L HA -0.287 4.053 4.340 0.000 0.000 0.212 690 L C 2.839 179.691 176.870 -0.029 0.000 1.073 690 L CA 1.432 56.246 54.840 -0.042 0.000 0.753 690 L CB -0.991 40.979 42.059 -0.147 0.000 0.890 690 L HN 0.381 nan 8.230 nan 0.000 0.432 691 H N -0.384 118.705 119.070 0.032 0.000 2.289 691 H HA -0.165 4.391 4.556 -0.000 0.000 0.296 691 H C 2.519 177.856 175.328 0.016 0.000 1.091 691 H CA 1.489 57.553 56.048 0.026 0.000 1.274 691 H CB -0.090 29.696 29.762 0.039 0.000 1.364 691 H HN 0.182 nan 8.280 nan 0.000 0.490 692 R N 0.842 121.434 120.500 0.153 0.000 2.073 692 R HA -0.093 4.247 4.340 0.000 0.000 0.234 692 R C 2.684 179.015 176.300 0.052 0.000 1.134 692 R CA 0.703 56.853 56.100 0.083 0.000 0.952 692 R CB -0.705 29.633 30.300 0.063 0.000 0.850 692 R HN 0.319 nan 8.270 nan 0.000 0.433 693 L N 0.695 121.940 121.223 0.038 0.000 2.187 693 L HA -0.149 4.191 4.340 0.000 0.000 0.213 693 L C 1.837 178.716 176.870 0.014 0.000 1.100 693 L CA 0.867 55.718 54.840 0.018 0.000 0.765 693 L CB -0.291 41.772 42.059 0.006 0.000 0.904 693 L HN 0.145 nan 8.230 nan 0.000 0.437 694 L N -0.494 120.741 121.223 0.019 0.000 2.682 694 L HA 0.081 4.421 4.340 0.000 0.000 0.240 694 L C 0.506 177.393 176.870 0.029 0.000 1.178 694 L CA 0.007 54.856 54.840 0.016 0.000 0.970 694 L CB -0.592 41.471 42.059 0.008 0.000 1.179 694 L HN 0.360 nan 8.230 nan 0.000 0.435 695 Q N 0.000 119.818 119.800 0.031 0.000 2.315 695 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 695 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 695 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481