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 1gwq_1_C 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 0.000 176.645 176.600 0.074 0.000 0.988 688 K CA 0.000 56.304 56.287 0.028 0.000 0.838 688 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 689 I N 1.674 122.273 120.570 0.049 0.000 2.151 689 I HA -0.220 3.951 4.170 0.000 0.000 0.243 689 I C 2.563 178.714 176.117 0.056 0.000 1.080 689 I CA 1.758 63.085 61.300 0.045 0.000 1.339 689 I CB -0.117 37.899 38.000 0.027 0.000 1.039 689 I HN 0.392 nan 8.210 nan 0.000 0.409 690 L N 0.020 121.279 121.223 0.060 0.000 2.013 690 L HA -0.340 4.000 4.340 0.000 0.000 0.212 690 L C 2.707 179.608 176.870 0.052 0.000 1.073 690 L CA 1.829 56.698 54.840 0.049 0.000 0.753 690 L CB -0.492 41.598 42.059 0.053 0.000 0.890 690 L HN 0.326 nan 8.230 nan 0.000 0.432 691 H N -0.679 118.391 119.070 -0.000 0.000 2.352 691 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 691 H C 2.439 177.767 175.328 -0.000 0.000 1.097 691 H CA 1.989 58.037 56.048 -0.000 0.000 1.311 691 H CB 0.097 29.859 29.762 -0.000 0.000 1.377 691 H HN 0.129 nan 8.280 nan 0.000 0.504 692 R N 0.174 120.749 120.500 0.123 0.000 2.070 692 R HA -0.118 4.222 4.340 0.000 0.000 0.232 692 R C 2.274 178.582 176.300 0.012 0.000 1.138 692 R CA 1.746 57.884 56.100 0.063 0.000 0.936 692 R CB -0.409 29.922 30.300 0.052 0.000 0.839 692 R HN 0.360 nan 8.270 nan 0.000 0.429 693 L N 0.827 122.055 121.223 0.008 0.000 2.131 693 L HA -0.189 4.151 4.340 0.000 0.000 0.210 693 L C 2.444 179.297 176.870 -0.029 0.000 1.092 693 L CA 0.999 55.835 54.840 -0.007 0.000 0.759 693 L CB -0.344 41.715 42.059 -0.001 0.000 0.903 693 L HN 0.257 nan 8.230 nan 0.000 0.435 694 L N -0.945 120.244 121.223 -0.057 0.000 2.217 694 L HA -0.157 4.183 4.340 0.000 0.000 0.211 694 L C 2.392 179.208 176.870 -0.090 0.000 1.107 694 L CA 0.969 55.758 54.840 -0.085 0.000 0.783 694 L CB -0.224 41.756 42.059 -0.131 0.000 0.919 694 L HN 0.327 nan 8.230 nan 0.000 0.442 695 Q N -0.319 119.427 119.800 -0.090 0.000 2.408 695 Q HA 0.056 4.396 4.340 0.000 0.000 0.205 695 Q C 0.578 176.560 176.000 -0.030 0.000 0.919 695 Q CA 0.635 56.400 55.803 -0.064 0.000 0.932 695 Q CB 0.322 29.030 28.738 -0.050 0.000 1.058 695 Q HN 0.649 nan 8.270 nan 0.000 0.517 696 D N 0.000 120.386 120.400 -0.023 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 696 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683