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 2qab_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 0.069 0.000 0.988 688 K CA 0.000 56.303 56.287 0.026 0.000 0.838 688 K CB 0.000 32.508 32.500 0.013 0.000 1.064 689 I N 3.063 123.662 120.570 0.048 0.000 2.202 689 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 689 I C 1.888 178.037 176.117 0.053 0.000 1.091 689 I CA 0.824 62.151 61.300 0.045 0.000 1.368 689 I CB -0.168 37.848 38.000 0.027 0.000 1.058 689 I HN 0.665 nan 8.210 nan 0.000 0.410 690 L N 0.713 121.968 121.223 0.055 0.000 2.012 690 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 690 L C 2.576 179.484 176.870 0.062 0.000 1.073 690 L CA 2.143 57.011 54.840 0.048 0.000 0.748 690 L CB -0.968 41.119 42.059 0.046 0.000 0.891 690 L HN 0.261 nan 8.230 nan 0.000 0.431 691 H N -0.565 118.505 119.070 -0.000 0.000 2.319 691 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 691 H C 2.525 177.853 175.328 -0.000 0.000 1.092 691 H CA 2.367 58.415 56.048 -0.000 0.000 1.302 691 H CB -0.016 29.746 29.762 -0.000 0.000 1.373 691 H HN 0.303 nan 8.280 nan 0.000 0.497 692 R N -0.467 120.086 120.500 0.087 0.000 2.075 692 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 692 R C 1.919 178.204 176.300 -0.025 0.000 1.126 692 R CA 1.327 57.443 56.100 0.026 0.000 0.963 692 R CB -0.160 30.172 30.300 0.054 0.000 0.858 692 R HN 0.283 nan 8.270 nan 0.000 0.435 693 L N 0.944 122.159 121.223 -0.012 0.000 2.083 693 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 693 L C 2.199 179.044 176.870 -0.041 0.000 1.083 693 L CA 1.482 56.311 54.840 -0.019 0.000 0.752 693 L CB -0.600 41.455 42.059 -0.006 0.000 0.899 693 L HN 0.246 nan 8.230 nan 0.000 0.433 694 L N -1.415 119.767 121.223 -0.068 0.000 2.141 694 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 694 L C 2.479 179.289 176.870 -0.100 0.000 1.094 694 L CA 0.930 55.720 54.840 -0.084 0.000 0.763 694 L CB -0.383 41.612 42.059 -0.106 0.000 0.908 694 L HN 0.369 nan 8.230 nan 0.000 0.437 695 Q N -0.270 119.452 119.800 -0.130 0.000 2.291 695 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 695 Q C 0.255 176.220 176.000 -0.058 0.000 0.970 695 Q CA 0.416 56.154 55.803 -0.109 0.000 0.876 695 Q CB -0.121 28.546 28.738 -0.118 0.000 0.935 695 Q HN 0.507 nan 8.270 nan 0.000 0.455 696 D N 0.000 120.373 120.400 -0.044 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 696 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683