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_D DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.630 176.600 0.049 0.000 0.988 688 K CA 0.000 56.288 56.287 0.001 0.000 0.838 688 K CB 0.000 32.509 32.500 0.014 0.000 1.064 689 I N 3.606 124.200 120.570 0.039 0.000 2.163 689 I HA -0.231 3.939 4.170 0.000 0.000 0.243 689 I C 2.009 178.162 176.117 0.060 0.000 1.085 689 I CA 1.107 62.433 61.300 0.043 0.000 1.347 689 I CB -0.361 37.654 38.000 0.026 0.000 1.044 689 I HN 0.718 nan 8.210 nan 0.000 0.408 690 L N 0.107 121.365 121.223 0.059 0.000 2.012 690 L HA -0.290 4.050 4.340 0.000 0.000 0.210 690 L C 2.676 179.589 176.870 0.071 0.000 1.073 690 L CA 2.085 56.956 54.840 0.051 0.000 0.748 690 L CB -1.148 40.937 42.059 0.043 0.000 0.891 690 L HN 0.407 nan 8.230 nan 0.000 0.431 691 H N 0.210 119.280 119.070 -0.000 0.000 2.289 691 H HA -0.270 4.286 4.556 -0.000 0.000 0.294 691 H C 2.453 177.781 175.328 -0.000 0.000 1.095 691 H CA 2.511 58.559 56.048 -0.000 0.000 1.256 691 H CB 0.018 29.780 29.762 -0.000 0.000 1.359 691 H HN 0.399 nan 8.280 nan 0.000 0.487 692 R N 0.158 120.783 120.500 0.210 0.000 2.075 692 R HA -0.036 4.304 4.340 0.000 0.000 0.232 692 R C 2.913 179.239 176.300 0.042 0.000 1.126 692 R CA 1.082 57.262 56.100 0.132 0.000 0.963 692 R CB -0.165 30.200 30.300 0.107 0.000 0.858 692 R HN 0.307 nan 8.270 nan 0.000 0.435 693 L N 0.586 121.827 121.223 0.031 0.000 2.079 693 L HA -0.200 4.140 4.340 0.000 0.000 0.210 693 L C 2.372 179.235 176.870 -0.012 0.000 1.081 693 L CA 1.152 55.998 54.840 0.010 0.000 0.752 693 L CB -0.378 41.688 42.059 0.011 0.000 0.896 693 L HN 0.298 nan 8.230 nan 0.000 0.433 694 L N -0.328 120.876 121.223 -0.032 0.000 2.093 694 L HA -0.225 4.115 4.340 0.000 0.000 0.208 694 L C 2.668 179.496 176.870 -0.069 0.000 1.085 694 L CA 1.450 56.255 54.840 -0.059 0.000 0.755 694 L CB -0.295 41.708 42.059 -0.093 0.000 0.904 694 L HN 0.455 nan 8.230 nan 0.000 0.435 695 Q N -1.555 118.197 119.800 -0.081 0.000 2.408 695 Q HA 0.055 4.395 4.340 0.000 0.000 0.205 695 Q C 0.129 176.114 176.000 -0.026 0.000 0.919 695 Q CA 0.010 55.775 55.803 -0.064 0.000 0.932 695 Q CB 0.219 28.907 28.738 -0.083 0.000 1.058 695 Q HN 0.268 nan 8.270 nan 0.000 0.517 696 D N 0.000 120.392 120.400 -0.014 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 696 D CB 0.000 40.803 40.800 0.006 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683