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_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD S 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.307 175.328 -0.035 0.000 0.993 687 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 687 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 688 K N 1.062 121.285 120.400 -0.294 0.000 2.469 688 K HA 0.096 4.415 4.320 -0.001 0.000 0.274 688 K C 0.945 177.521 176.600 -0.040 0.000 0.983 688 K CA 0.346 56.515 56.287 -0.196 0.000 0.974 688 K CB 0.938 33.381 32.500 -0.096 0.000 0.913 688 K HN 0.315 nan 8.250 nan 0.000 0.493 689 I N 2.196 122.745 120.570 -0.035 0.000 2.286 689 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 689 I C 2.074 178.213 176.117 0.037 0.000 1.115 689 I CA 0.854 62.163 61.300 0.015 0.000 1.392 689 I CB -0.204 37.799 38.000 0.004 0.000 1.065 689 I HN 0.582 nan 8.210 nan 0.000 0.418 690 L N 0.455 121.697 121.223 0.032 0.000 2.083 690 L HA -0.268 4.071 4.340 -0.001 0.000 0.209 690 L C 2.481 179.386 176.870 0.058 0.000 1.083 690 L CA 2.008 56.868 54.840 0.034 0.000 0.752 690 L CB -0.856 41.218 42.059 0.025 0.000 0.899 690 L HN 0.214 nan 8.230 nan 0.000 0.433 691 H N -0.267 118.793 119.070 -0.018 0.000 2.267 691 H HA -0.215 4.341 4.556 -0.000 0.000 0.297 691 H C 2.526 177.855 175.328 0.001 0.000 1.080 691 H CA 2.467 58.510 56.048 -0.008 0.000 1.278 691 H CB -0.029 29.729 29.762 -0.007 0.000 1.365 691 H HN 0.291 nan 8.280 nan 0.000 0.489 692 R N 0.079 120.663 120.500 0.141 0.000 2.105 692 R HA -0.118 4.222 4.340 -0.001 0.000 0.239 692 R C 2.206 178.515 176.300 0.015 0.000 1.135 692 R CA 1.670 57.814 56.100 0.072 0.000 0.967 692 R CB -0.276 30.073 30.300 0.083 0.000 0.861 692 R HN 0.382 nan 8.270 nan 0.000 0.442 693 L N 0.433 121.664 121.223 0.012 0.000 2.093 693 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 693 L C 2.402 179.257 176.870 -0.024 0.000 1.085 693 L CA 1.018 55.856 54.840 -0.003 0.000 0.755 693 L CB -0.337 41.722 42.059 0.002 0.000 0.904 693 L HN 0.254 nan 8.230 nan 0.000 0.435 694 L N -0.872 120.323 121.223 -0.048 0.000 2.056 694 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 694 L C 2.690 179.513 176.870 -0.078 0.000 1.078 694 L CA 1.151 55.951 54.840 -0.068 0.000 0.749 694 L CB -0.449 41.553 42.059 -0.095 0.000 0.901 694 L HN 0.287 nan 8.230 nan 0.000 0.433 695 Q N -0.307 119.430 119.800 -0.104 0.000 2.226 695 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 695 Q C 0.549 176.526 176.000 -0.039 0.000 0.975 695 Q CA 1.087 56.843 55.803 -0.079 0.000 0.866 695 Q CB 0.018 28.709 28.738 -0.078 0.000 0.915 695 Q HN 0.483 nan 8.270 nan 0.000 0.440 696 D N -0.127 120.257 120.400 -0.027 0.000 2.388 696 D HA 0.092 4.731 4.640 -0.001 0.000 0.221 696 D C -0.086 176.207 176.300 -0.012 0.000 1.133 696 D CA 0.214 54.206 54.000 -0.013 0.000 0.831 696 D CB 0.540 41.339 40.800 -0.003 0.000 0.962 696 D HN 0.122 nan 8.370 nan 0.000 0.502 697 S N 0.000 115.689 115.700 -0.018 0.000 0.000 697 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 697 S CA 0.000 58.192 58.200 -0.014 0.000 0.000 697 S CB 0.000 63.194 63.200 -0.011 0.000 0.000 697 S HN 0.000 nan 8.310 nan 0.000 0.000