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 3l03_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 0.000 176.641 176.600 0.068 0.000 0.988 688 K CA 0.000 56.298 56.287 0.019 0.000 0.838 688 K CB 0.000 32.506 32.500 0.010 0.000 1.064 689 I N 2.856 123.455 120.570 0.048 0.000 2.252 689 I HA -0.225 3.945 4.170 0.000 0.000 0.245 689 I C 1.998 178.148 176.117 0.055 0.000 1.102 689 I CA 0.878 62.206 61.300 0.046 0.000 1.385 689 I CB -0.163 37.853 38.000 0.027 0.000 1.064 689 I HN 0.646 nan 8.210 nan 0.000 0.414 690 L N 0.625 121.881 121.223 0.056 0.000 2.042 690 L HA -0.298 4.042 4.340 0.000 0.000 0.210 690 L C 2.650 179.558 176.870 0.062 0.000 1.076 690 L CA 2.022 56.891 54.840 0.048 0.000 0.749 690 L CB -1.115 40.971 42.059 0.045 0.000 0.893 690 L HN 0.320 nan 8.230 nan 0.000 0.432 691 H N -0.559 118.511 119.070 -0.000 0.000 2.353 691 H HA -0.216 4.340 4.556 -0.000 0.000 0.300 691 H C 2.353 177.681 175.328 -0.000 0.000 1.090 691 H CA 2.005 58.053 56.048 -0.000 0.000 1.327 691 H CB 0.246 30.008 29.762 -0.000 0.000 1.383 691 H HN 0.234 nan 8.280 nan 0.000 0.508 692 R N 0.762 121.328 120.500 0.109 0.000 2.070 692 R HA -0.058 4.282 4.340 0.000 0.000 0.233 692 R C 2.883 179.173 176.300 -0.016 0.000 1.137 692 R CA 1.369 57.497 56.100 0.045 0.000 0.945 692 R CB -0.816 29.524 30.300 0.066 0.000 0.845 692 R HN 0.357 nan 8.270 nan 0.000 0.430 693 L N 0.121 121.341 121.223 -0.005 0.000 2.131 693 L HA -0.156 4.184 4.340 0.000 0.000 0.210 693 L C 2.203 179.051 176.870 -0.037 0.000 1.092 693 L CA 1.015 55.846 54.840 -0.015 0.000 0.759 693 L CB -0.360 41.697 42.059 -0.003 0.000 0.903 693 L HN 0.241 nan 8.230 nan 0.000 0.435 694 L N -0.904 120.282 121.223 -0.063 0.000 2.275 694 L HA -0.198 4.142 4.340 0.000 0.000 0.215 694 L C 2.423 179.235 176.870 -0.096 0.000 1.119 694 L CA 1.003 55.794 54.840 -0.081 0.000 0.790 694 L CB -0.247 41.751 42.059 -0.101 0.000 0.919 694 L HN 0.335 nan 8.230 nan 0.000 0.443 695 Q N -0.908 118.825 119.800 -0.112 0.000 2.354 695 Q HA -0.004 4.337 4.340 0.000 0.000 0.203 695 Q C 0.053 176.024 176.000 -0.049 0.000 0.933 695 Q CA 0.328 56.077 55.803 -0.090 0.000 0.901 695 Q CB 0.339 29.015 28.738 -0.103 0.000 1.007 695 Q HN 0.440 nan 8.270 nan 0.000 0.495 696 D N 0.000 120.378 120.400 -0.037 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 696 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683