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 1zky_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.317 175.328 -0.018 0.000 0.993 687 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 687 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 688 K N 1.587 121.928 120.400 -0.098 0.000 2.368 688 K HA 0.224 4.544 4.320 -0.001 0.000 0.282 688 K C 0.907 177.508 176.600 0.001 0.000 1.035 688 K CA -0.312 55.919 56.287 -0.094 0.000 0.973 688 K CB 0.645 33.119 32.500 -0.044 0.000 0.957 688 K HN 0.478 nan 8.250 nan 0.000 0.474 689 I N 3.942 124.490 120.570 -0.037 0.000 2.163 689 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 689 I C 1.958 178.093 176.117 0.031 0.000 1.085 689 I CA 0.827 62.127 61.300 -0.001 0.000 1.347 689 I CB -0.376 37.612 38.000 -0.020 0.000 1.044 689 I HN 0.687 nan 8.210 nan 0.000 0.408 690 L N 0.685 121.927 121.223 0.032 0.000 2.043 690 L HA -0.301 4.038 4.340 -0.001 0.000 0.212 690 L C 2.567 179.474 176.870 0.060 0.000 1.075 690 L CA 2.108 56.970 54.840 0.036 0.000 0.752 690 L CB -0.905 41.173 42.059 0.033 0.000 0.891 690 L HN 0.225 nan 8.230 nan 0.000 0.432 691 H N -0.306 118.759 119.070 -0.009 0.000 2.289 691 H HA -0.255 4.300 4.556 -0.000 0.000 0.296 691 H C 2.506 177.836 175.328 0.004 0.000 1.091 691 H CA 2.570 58.618 56.048 0.000 0.000 1.274 691 H CB -0.044 29.722 29.762 0.006 0.000 1.364 691 H HN 0.375 nan 8.280 nan 0.000 0.490 692 R N 0.014 120.577 120.500 0.105 0.000 2.075 692 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 692 R C 2.226 178.525 176.300 -0.002 0.000 1.126 692 R CA 1.515 57.642 56.100 0.045 0.000 0.963 692 R CB -0.282 30.057 30.300 0.066 0.000 0.858 692 R HN 0.382 nan 8.270 nan 0.000 0.435 693 L N 0.657 121.881 121.223 0.001 0.000 2.131 693 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 693 L C 2.341 179.195 176.870 -0.026 0.000 1.092 693 L CA 1.037 55.872 54.840 -0.009 0.000 0.759 693 L CB -0.303 41.755 42.059 -0.003 0.000 0.903 693 L HN 0.292 nan 8.230 nan 0.000 0.435 694 L N -1.023 120.172 121.223 -0.047 0.000 2.109 694 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 694 L C 2.595 179.418 176.870 -0.079 0.000 1.086 694 L CA 0.984 55.785 54.840 -0.065 0.000 0.760 694 L CB -0.323 41.684 42.059 -0.087 0.000 0.910 694 L HN 0.255 nan 8.230 nan 0.000 0.437 695 Q N -0.394 119.342 119.800 -0.106 0.000 2.119 695 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 695 Q C 0.085 176.057 176.000 -0.047 0.000 0.972 695 Q CA 1.012 56.760 55.803 -0.091 0.000 0.847 695 Q CB 0.356 29.032 28.738 -0.102 0.000 0.903 695 Q HN 0.447 nan 8.270 nan 0.000 0.433 696 D N 0.000 120.380 120.400 -0.034 0.000 6.856 696 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 696 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 696 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683