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_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 0.000 176.666 176.600 0.111 0.000 0.988 688 K CA 0.000 56.406 56.287 0.199 0.000 0.838 688 K CB 0.000 32.562 32.500 0.104 0.000 1.064 689 I N 1.727 122.321 120.570 0.041 0.000 2.185 689 I HA -0.250 3.919 4.170 -0.001 0.000 0.246 689 I C 2.624 178.737 176.117 -0.007 0.000 1.088 689 I CA 1.779 63.089 61.300 0.018 0.000 1.347 689 I CB -0.248 37.754 38.000 0.003 0.000 1.041 689 I HN 0.424 nan 8.210 nan 0.000 0.415 690 L N 0.740 121.922 121.223 -0.068 0.000 2.012 690 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 690 L C 2.649 179.447 176.870 -0.120 0.000 1.073 690 L CA 2.039 56.803 54.840 -0.125 0.000 0.748 690 L CB -1.206 40.732 42.059 -0.201 0.000 0.891 690 L HN 0.262 nan 8.230 nan 0.000 0.431 691 H N -0.319 118.751 119.070 -0.000 0.000 2.290 691 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 691 H C 2.438 177.766 175.328 -0.000 0.000 1.087 691 H CA 1.912 57.961 56.048 -0.000 0.000 1.291 691 H CB -0.223 29.539 29.762 -0.000 0.000 1.369 691 H HN 0.327 nan 8.280 nan 0.000 0.492 692 R N 0.893 121.477 120.500 0.138 0.000 2.080 692 R HA -0.126 4.213 4.340 -0.001 0.000 0.236 692 R C 2.590 178.917 176.300 0.045 0.000 1.137 692 R CA 1.278 57.421 56.100 0.073 0.000 0.943 692 R CB -0.384 29.947 30.300 0.052 0.000 0.846 692 R HN 0.233 nan 8.270 nan 0.000 0.431 693 L N 0.663 121.903 121.223 0.028 0.000 2.079 693 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 693 L C 2.527 179.405 176.870 0.013 0.000 1.081 693 L CA 1.067 55.915 54.840 0.013 0.000 0.752 693 L CB -0.365 41.694 42.059 -0.000 0.000 0.896 693 L HN 0.263 nan 8.230 nan 0.000 0.433 694 L N -0.862 120.371 121.223 0.017 0.000 2.201 694 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 694 L C 2.403 179.290 176.870 0.029 0.000 1.105 694 L CA 1.154 56.005 54.840 0.018 0.000 0.775 694 L CB -0.180 41.889 42.059 0.017 0.000 0.913 694 L HN 0.340 nan 8.230 nan 0.000 0.440 695 Q N -0.763 119.061 119.800 0.040 0.000 2.408 695 Q HA -0.044 4.296 4.340 -0.001 0.000 0.205 695 Q C 0.418 176.431 176.000 0.022 0.000 0.919 695 Q CA 0.054 55.876 55.803 0.033 0.000 0.932 695 Q CB 0.234 28.994 28.738 0.037 0.000 1.058 695 Q HN 0.531 nan 8.270 nan 0.000 0.517 696 D N 0.000 120.412 120.400 0.020 0.000 6.856 696 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 696 D CA 0.000 54.008 54.000 0.014 0.000 0.868 696 D CB 0.000 40.808 40.800 0.013 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683