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_D 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 0.000 175.290 175.328 -0.064 0.000 0.993 687 H CA 0.000 56.069 56.048 0.036 0.000 1.023 687 H CB 0.000 29.775 29.762 0.021 0.000 1.292 688 K N 5.502 125.881 120.400 -0.035 0.000 2.468 688 K HA 0.338 4.659 4.320 0.001 0.000 0.252 688 K C 1.090 177.649 176.600 -0.068 0.000 0.932 688 K CA -0.791 55.410 56.287 -0.144 0.000 0.794 688 K CB 2.566 34.693 32.500 -0.622 0.000 1.241 688 K HN 0.326 nan 8.250 nan 0.000 0.428 689 I N 1.902 122.486 120.570 0.023 0.000 2.286 689 I HA -0.281 3.889 4.170 0.001 0.000 0.248 689 I C 2.161 178.279 176.117 0.001 0.000 1.115 689 I CA 1.236 62.559 61.300 0.037 0.000 1.392 689 I CB -0.030 37.994 38.000 0.040 0.000 1.065 689 I HN 0.599 nan 8.210 nan 0.000 0.418 690 L N 0.115 121.312 121.223 -0.042 0.000 2.079 690 L HA -0.294 4.046 4.340 0.001 0.000 0.210 690 L C 2.771 179.679 176.870 0.064 0.000 1.081 690 L CA 1.518 56.349 54.840 -0.014 0.000 0.752 690 L CB -0.602 41.429 42.059 -0.046 0.000 0.896 690 L HN 0.363 nan 8.230 nan 0.000 0.433 691 H N 0.196 119.251 119.070 -0.024 0.000 2.290 691 H HA -0.203 4.354 4.556 0.001 0.000 0.298 691 H C 2.289 177.588 175.328 -0.048 0.000 1.087 691 H CA 2.058 58.079 56.048 -0.045 0.000 1.291 691 H CB -0.311 29.403 29.762 -0.079 0.000 1.369 691 H HN 0.447 nan 8.280 nan 0.000 0.492 692 R N 0.535 121.083 120.500 0.080 0.000 2.148 692 R HA 0.021 4.361 4.340 0.001 0.000 0.223 692 R C 2.183 178.498 176.300 0.025 0.000 1.088 692 R CA 0.950 57.065 56.100 0.026 0.000 0.985 692 R CB -0.560 29.740 30.300 0.000 0.000 0.880 692 R HN 0.212 nan 8.270 nan 0.000 0.451 693 L N 0.805 122.047 121.223 0.031 0.000 2.056 693 L HA -0.098 4.242 4.340 0.001 0.000 0.207 693 L C 2.505 179.389 176.870 0.023 0.000 1.078 693 L CA 1.199 56.053 54.840 0.024 0.000 0.749 693 L CB -0.438 41.634 42.059 0.021 0.000 0.901 693 L HN 0.219 nan 8.230 nan 0.000 0.433 694 L N -0.688 120.555 121.223 0.035 0.000 2.027 694 L HA -0.231 4.110 4.340 0.001 0.000 0.206 694 L C 2.676 179.554 176.870 0.013 0.000 1.074 694 L CA 1.375 56.232 54.840 0.028 0.000 0.745 694 L CB -0.368 41.718 42.059 0.046 0.000 0.898 694 L HN 0.338 nan 8.230 nan 0.000 0.433 695 Q N -0.892 118.914 119.800 0.010 0.000 2.230 695 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 695 Q C 0.054 176.052 176.000 -0.003 0.000 0.963 695 Q CA 0.503 56.303 55.803 -0.006 0.000 0.866 695 Q CB 0.112 28.838 28.738 -0.019 0.000 0.931 695 Q HN 0.379 nan 8.270 nan 0.000 0.452 696 D N 0.000 120.402 120.400 0.003 0.000 6.856 696 D HA 0.000 4.640 4.640 0.001 0.000 0.175 696 D CA 0.000 54.002 54.000 0.003 0.000 0.868 696 D CB 0.000 40.801 40.800 0.001 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683