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 3oof_1_D DATA FIRST_RESID 744 DATA SEQUENCE KDHQLLRYLL DKD 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 744 K HA 0.000 nan 4.320 nan 0.000 0.191 744 K C 0.000 176.543 176.600 -0.095 0.000 0.988 744 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 744 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 745 D N -0.187 120.134 120.400 -0.131 0.000 2.084 745 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 745 D C 0.067 175.948 176.300 -0.698 0.000 0.990 745 D CA 1.654 55.444 54.000 -0.350 0.000 0.826 745 D CB -0.130 40.554 40.800 -0.192 0.000 0.971 745 D HN 0.489 nan 8.370 nan 0.000 0.453 746 H N -1.275 117.806 119.070 0.018 0.000 2.733 746 H HA 0.193 4.749 4.556 -0.000 0.000 0.230 746 H C 0.147 175.496 175.328 0.034 0.000 1.402 746 H CA -0.329 55.733 56.048 0.023 0.000 1.464 746 H CB 0.230 30.004 29.762 0.021 0.000 1.877 746 H HN 0.215 nan 8.280 nan 0.000 0.593 747 Q N 1.014 120.873 119.800 0.099 0.000 2.170 747 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 747 Q C 0.912 176.993 176.000 0.134 0.000 0.976 747 Q CA 1.373 57.236 55.803 0.099 0.000 0.858 747 Q CB 0.175 28.946 28.738 0.056 0.000 0.907 747 Q HN 0.544 nan 8.270 nan 0.000 0.433 748 L N -0.180 121.114 121.223 0.118 0.000 2.056 748 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 748 L C 2.433 179.400 176.870 0.162 0.000 1.078 748 L CA 0.597 55.520 54.840 0.138 0.000 0.749 748 L CB -0.541 41.570 42.059 0.087 0.000 0.901 748 L HN 0.254 nan 8.230 nan 0.000 0.433 749 L N 0.534 121.831 121.223 0.124 0.000 2.017 749 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 749 L C 2.870 179.781 176.870 0.069 0.000 1.073 749 L CA 1.732 56.620 54.840 0.079 0.000 0.745 749 L CB -0.593 41.494 42.059 0.045 0.000 0.894 749 L HN 0.155 nan 8.230 nan 0.000 0.432 750 R N -2.055 118.503 120.500 0.098 0.000 2.091 750 R HA -0.271 4.069 4.340 -0.000 0.000 0.238 750 R C 2.391 178.729 176.300 0.063 0.000 1.136 750 R CA 1.910 58.055 56.100 0.075 0.000 0.959 750 R CB -0.704 29.655 30.300 0.097 0.000 0.856 750 R HN 0.456 nan 8.270 nan 0.000 0.437 751 Y N 1.224 121.538 120.300 0.023 0.000 2.097 751 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 751 Y C 1.866 177.772 175.900 0.011 0.000 1.152 751 Y CA 2.004 60.114 58.100 0.016 0.000 1.136 751 Y CB -0.373 38.096 38.460 0.015 0.000 0.975 751 Y HN 0.045 nan 8.280 nan 0.000 0.498 752 L N -0.506 120.689 121.223 -0.047 0.000 2.191 752 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 752 L C 2.348 179.140 176.870 -0.130 0.000 1.103 752 L CA 0.899 55.681 54.840 -0.097 0.000 0.769 752 L CB -0.493 41.582 42.059 0.026 0.000 0.908 752 L HN 0.292 nan 8.230 nan 0.000 0.438 753 L N -0.758 120.406 121.223 -0.098 0.000 2.240 753 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 753 L C 1.786 178.591 176.870 -0.107 0.000 1.106 753 L CA 0.773 55.565 54.840 -0.080 0.000 0.793 753 L CB -0.188 41.845 42.059 -0.044 0.000 0.927 753 L HN 0.278 nan 8.230 nan 0.000 0.446 754 D N -0.831 119.471 120.400 -0.162 0.000 2.338 754 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 754 D C 0.965 177.138 176.300 -0.211 0.000 0.967 754 D CA 0.226 54.133 54.000 -0.156 0.000 0.896 754 D CB -0.015 40.713 40.800 -0.121 0.000 1.028 754 D HN 0.104 nan 8.370 nan 0.000 0.493 755 K N 1.687 121.852 120.400 -0.392 0.000 2.559 755 K HA -0.030 4.290 4.320 -0.000 0.000 0.279 755 K C -0.417 176.075 176.600 -0.179 0.000 0.967 755 K CA 0.770 56.831 56.287 -0.377 0.000 1.000 755 K CB 0.460 32.558 32.500 -0.670 0.000 0.890 755 K HN -0.045 nan 8.250 nan 0.000 0.501 756 D N 0.000 120.336 120.400 -0.107 0.000 0.000 756 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 756 D CA 0.000 53.966 54.000 -0.057 0.000 0.000 756 D CB 0.000 40.769 40.800 -0.052 0.000 0.000 756 D HN 0.000 nan 8.370 nan 0.000 0.000