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 2fai_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 0.000 175.305 175.328 -0.038 0.000 0.993 687 H CA 0.000 55.953 56.048 -0.159 0.000 1.023 687 H CB 0.000 29.666 29.762 -0.161 0.000 1.292 688 K N 1.432 121.912 120.400 0.133 0.000 2.120 688 K HA 0.299 4.620 4.320 0.001 0.000 0.245 688 K C 1.750 178.426 176.600 0.126 0.000 1.024 688 K CA -0.563 55.786 56.287 0.103 0.000 0.906 688 K CB 0.506 33.050 32.500 0.074 0.000 1.051 688 K HN 0.524 nan 8.250 nan 0.000 0.491 689 I N 0.590 121.208 120.570 0.081 0.000 2.163 689 I HA -0.301 3.870 4.170 0.001 0.000 0.243 689 I C 2.113 178.266 176.117 0.061 0.000 1.085 689 I CA 1.010 62.349 61.300 0.066 0.000 1.347 689 I CB -0.276 37.749 38.000 0.041 0.000 1.044 689 I HN 0.376 nan 8.210 nan 0.000 0.408 690 L N 0.676 121.933 121.223 0.056 0.000 2.043 690 L HA -0.299 4.041 4.340 0.001 0.000 0.212 690 L C 2.590 179.479 176.870 0.032 0.000 1.075 690 L CA 2.140 57.002 54.840 0.036 0.000 0.752 690 L CB -0.881 41.199 42.059 0.035 0.000 0.891 690 L HN 0.275 nan 8.230 nan 0.000 0.432 691 H N 0.085 119.134 119.070 -0.035 0.000 2.319 691 H HA -0.213 4.343 4.556 0.000 0.000 0.299 691 H C 2.387 177.659 175.328 -0.094 0.000 1.092 691 H CA 2.515 58.507 56.048 -0.093 0.000 1.302 691 H CB -0.064 29.608 29.762 -0.150 0.000 1.373 691 H HN 0.481 nan 8.280 nan 0.000 0.497 692 R N 0.174 120.691 120.500 0.027 0.000 2.090 692 R HA -0.035 4.305 4.340 0.001 0.000 0.228 692 R C 2.205 178.471 176.300 -0.057 0.000 1.110 692 R CA 1.620 57.710 56.100 -0.017 0.000 0.973 692 R CB -0.588 29.761 30.300 0.081 0.000 0.869 692 R HN 0.335 nan 8.270 nan 0.000 0.440 693 L N 1.000 122.203 121.223 -0.034 0.000 2.083 693 L HA -0.119 4.222 4.340 0.001 0.000 0.209 693 L C 2.513 179.345 176.870 -0.064 0.000 1.083 693 L CA 1.147 55.966 54.840 -0.036 0.000 0.752 693 L CB -0.445 41.604 42.059 -0.017 0.000 0.899 693 L HN 0.203 nan 8.230 nan 0.000 0.433 694 L N -0.843 120.321 121.223 -0.099 0.000 2.201 694 L HA -0.205 4.135 4.340 0.001 0.000 0.212 694 L C 2.636 179.415 176.870 -0.151 0.000 1.105 694 L CA 1.110 55.877 54.840 -0.122 0.000 0.775 694 L CB -0.307 41.665 42.059 -0.145 0.000 0.913 694 L HN 0.350 nan 8.230 nan 0.000 0.440 695 Q N -0.729 118.952 119.800 -0.199 0.000 2.187 695 Q HA -0.101 4.240 4.340 0.001 0.000 0.199 695 Q C 0.688 176.632 176.000 -0.092 0.000 0.957 695 Q CA 0.280 55.977 55.803 -0.176 0.000 0.857 695 Q CB 0.084 28.690 28.738 -0.220 0.000 0.929 695 Q HN 0.389 nan 8.270 nan 0.000 0.453 696 D N 0.000 120.358 120.400 -0.069 0.000 6.856 696 D HA 0.000 4.641 4.640 0.001 0.000 0.175 696 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 696 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683