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 3l0l_1_C DATA FIRST_RESID 685 DATA SEQUENCE EKHKILHRLL QDS 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.614 176.600 0.023 0.000 1.382 685 E CA 0.000 56.430 56.400 0.050 0.000 0.976 685 E CB 0.000 29.717 29.700 0.028 0.000 0.812 686 K N 0.642 121.059 120.400 0.029 0.000 2.471 686 K HA 0.463 4.778 4.320 -0.008 0.000 0.252 686 K C -0.605 176.014 176.600 0.031 0.000 0.938 686 K CA -0.556 55.712 56.287 -0.031 0.000 0.796 686 K CB 1.395 33.877 32.500 -0.030 0.000 1.161 686 K HN 0.161 nan 8.250 nan 0.000 0.425 687 H N 0.483 119.557 119.070 0.007 0.000 2.865 687 H HA 0.318 4.875 4.556 0.000 0.000 0.247 687 H C 0.420 175.776 175.328 0.046 0.000 1.181 687 H CA -0.706 55.356 56.048 0.025 0.000 0.975 687 H CB 0.448 30.225 29.762 0.027 0.000 1.899 687 H HN 0.577 nan 8.280 nan 0.000 0.651 688 K N 0.810 121.161 120.400 -0.081 0.000 2.026 688 K HA -0.047 4.268 4.320 -0.008 0.000 0.208 688 K C 1.325 177.991 176.600 0.111 0.000 1.048 688 K CA 1.893 58.171 56.287 -0.015 0.000 0.929 688 K CB -0.003 32.460 32.500 -0.061 0.000 0.713 688 K HN 0.331 nan 8.250 nan 0.000 0.439 689 I N 1.069 121.685 120.570 0.078 0.000 2.179 689 I HA -0.312 3.853 4.170 -0.008 0.000 0.242 689 I C 2.369 178.543 176.117 0.094 0.000 1.088 689 I CA 1.090 62.435 61.300 0.074 0.000 1.357 689 I CB -0.216 37.812 38.000 0.048 0.000 1.051 689 I HN 0.194 nan 8.210 nan 0.000 0.409 690 L N 0.197 121.493 121.223 0.120 0.000 2.042 690 L HA -0.303 4.032 4.340 -0.008 0.000 0.210 690 L C 2.765 179.707 176.870 0.121 0.000 1.076 690 L CA 1.907 56.811 54.840 0.107 0.000 0.749 690 L CB -0.580 41.548 42.059 0.115 0.000 0.893 690 L HN 0.406 nan 8.230 nan 0.000 0.432 691 H N 0.073 119.205 119.070 0.103 0.000 2.290 691 H HA -0.209 4.342 4.556 -0.008 0.000 0.298 691 H C 2.388 177.746 175.328 0.050 0.000 1.087 691 H CA 2.106 58.209 56.048 0.092 0.000 1.291 691 H CB 0.024 29.878 29.762 0.153 0.000 1.369 691 H HN 0.143 nan 8.280 nan 0.000 0.492 692 R N -0.043 120.471 120.500 0.024 0.000 2.081 692 R HA -0.112 4.223 4.340 -0.008 0.000 0.235 692 R C 2.655 178.917 176.300 -0.063 0.000 1.131 692 R CA 1.452 57.524 56.100 -0.046 0.000 0.960 692 R CB -0.413 29.914 30.300 0.045 0.000 0.856 692 R HN 0.376 nan 8.270 nan 0.000 0.436 693 L N 0.730 121.939 121.223 -0.022 0.000 2.012 693 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 693 L C 2.424 179.268 176.870 -0.044 0.000 1.073 693 L CA 1.346 56.173 54.840 -0.021 0.000 0.748 693 L CB -0.352 41.707 42.059 -0.000 0.000 0.891 693 L HN 0.244 nan 8.230 nan 0.000 0.431 694 L N -0.899 120.288 121.223 -0.061 0.000 2.083 694 L HA -0.220 4.116 4.340 -0.008 0.000 0.209 694 L C 2.077 178.889 176.870 -0.096 0.000 1.083 694 L CA 1.147 55.945 54.840 -0.069 0.000 0.752 694 L CB -0.320 41.700 42.059 -0.065 0.000 0.899 694 L HN 0.382 nan 8.230 nan 0.000 0.433 695 Q N -0.600 119.106 119.800 -0.157 0.000 2.247 695 Q HA 0.037 4.373 4.340 -0.008 0.000 0.205 695 Q C -0.333 175.616 176.000 -0.085 0.000 0.896 695 Q CA -0.050 55.669 55.803 -0.140 0.000 0.950 695 Q CB 0.074 28.680 28.738 -0.220 0.000 1.054 695 Q HN 0.262 nan 8.270 nan 0.000 0.482 696 D N 1.644 122.006 120.400 -0.064 0.000 2.317 696 D HA 0.104 4.739 4.640 -0.008 0.000 0.252 696 D C -0.264 176.019 176.300 -0.028 0.000 1.174 696 D CA 0.070 54.047 54.000 -0.038 0.000 0.866 696 D CB 0.853 41.636 40.800 -0.028 0.000 1.127 696 D HN 0.055 nan 8.370 nan 0.000 0.467 697 S N 0.000 115.687 115.700 -0.022 0.000 0.000 697 S HA 0.000 4.465 4.470 -0.008 0.000 0.000 697 S CA 0.000 58.190 58.200 -0.017 0.000 0.000 697 S CB 0.000 63.191 63.200 -0.016 0.000 0.000 697 S HN 0.000 nan 8.310 nan 0.000 0.000