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 3dzy_1_E DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQDS 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 0.000 176.693 176.600 0.156 0.000 0.988 688 K CA 0.000 56.458 56.287 0.284 0.000 0.838 688 K CB 0.000 32.596 32.500 0.160 0.000 1.064 689 I N 0.149 120.774 120.570 0.091 0.000 4.770 689 I HA 0.104 4.286 4.170 0.020 0.000 0.327 689 I C 1.452 177.595 176.117 0.042 0.000 1.271 689 I CA 0.200 61.533 61.300 0.056 0.000 1.320 689 I CB 0.518 38.536 38.000 0.030 0.000 1.319 689 I HN -0.033 nan 8.210 nan 0.000 0.462 690 L N -0.244 120.987 121.223 0.014 0.000 2.179 690 L HA -0.120 4.232 4.340 0.020 0.000 0.208 690 L C 2.298 179.152 176.870 -0.027 0.000 1.096 690 L CA 1.231 56.052 54.840 -0.032 0.000 0.779 690 L CB -0.512 41.493 42.059 -0.090 0.000 0.922 690 L HN 0.304 nan 8.230 nan 0.000 0.443 691 H N -0.747 118.323 119.070 -0.000 0.000 2.426 691 H HA -0.229 4.327 4.556 -0.000 0.000 0.298 691 H C 2.421 177.749 175.328 -0.000 0.000 1.107 691 H CA 1.686 57.734 56.048 -0.000 0.000 1.298 691 H CB 0.067 29.829 29.762 -0.000 0.000 1.377 691 H HN 0.151 nan 8.280 nan 0.000 0.519 692 R N 0.146 120.717 120.500 0.118 0.000 2.073 692 R HA -0.090 4.262 4.340 0.020 0.000 0.229 692 R C 1.423 177.747 176.300 0.039 0.000 1.120 692 R CA 1.033 57.172 56.100 0.066 0.000 0.967 692 R CB 0.053 30.381 30.300 0.047 0.000 0.862 692 R HN 0.205 nan 8.270 nan 0.000 0.436 693 L N 0.258 121.496 121.223 0.024 0.000 2.313 693 L HA -0.026 4.326 4.340 0.020 0.000 0.214 693 L C 1.843 178.717 176.870 0.007 0.000 1.119 693 L CA 0.967 55.813 54.840 0.010 0.000 0.809 693 L CB -0.124 41.935 42.059 0.001 0.000 0.933 693 L HN 0.148 nan 8.230 nan 0.000 0.449 694 L N -1.361 119.866 121.223 0.007 0.000 2.341 694 L HA -0.017 4.335 4.340 0.020 0.000 0.214 694 L C 1.957 178.839 176.870 0.021 0.000 1.115 694 L CA 0.735 55.577 54.840 0.004 0.000 0.820 694 L CB -0.205 41.845 42.059 -0.014 0.000 0.944 694 L HN 0.281 nan 8.230 nan 0.000 0.452 695 Q N -0.934 118.887 119.800 0.035 0.000 2.247 695 Q HA 0.124 4.476 4.340 0.020 0.000 0.204 695 Q C -0.574 175.440 176.000 0.023 0.000 0.872 695 Q CA 0.069 55.892 55.803 0.034 0.000 0.951 695 Q CB 0.851 29.619 28.738 0.049 0.000 1.099 695 Q HN 0.258 nan 8.270 nan 0.000 0.501 696 D N 0.734 121.146 120.400 0.018 0.000 2.620 696 D HA 0.191 4.843 4.640 0.020 0.000 0.252 696 D C -0.727 175.579 176.300 0.009 0.000 1.207 696 D CA 0.075 54.083 54.000 0.013 0.000 0.884 696 D CB 1.848 42.656 40.800 0.014 0.000 1.262 696 D HN 0.062 nan 8.370 nan 0.000 0.552 697 S N 0.000 115.704 115.700 0.007 0.000 2.498 697 S HA 0.000 4.482 4.470 0.020 0.000 0.327 697 S CA 0.000 58.203 58.200 0.005 0.000 1.107 697 S CB 0.000 63.203 63.200 0.005 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517