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 3fei_1_Z DATA FIRST_RESID 746 DATA SEQUENCE HQLLRYLL 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 746 H HA 0.000 nan 4.556 nan 0.000 0.296 746 H C 0.000 175.347 175.328 0.032 0.000 0.993 746 H CA 0.000 56.060 56.048 0.021 0.000 1.023 746 H CB 0.000 29.774 29.762 0.020 0.000 1.292 747 Q N 0.484 120.336 119.800 0.088 0.000 2.082 747 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 747 Q C 1.093 177.162 176.000 0.116 0.000 1.002 747 Q CA 2.102 57.951 55.803 0.078 0.000 0.868 747 Q CB -0.115 28.640 28.738 0.029 0.000 0.931 747 Q HN 0.551 nan 8.270 nan 0.000 0.414 748 L N -0.503 120.778 121.223 0.098 0.000 2.131 748 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 748 L C 2.431 179.400 176.870 0.164 0.000 1.087 748 L CA 0.245 55.151 54.840 0.110 0.000 0.767 748 L CB -0.304 41.782 42.059 0.046 0.000 0.917 748 L HN 0.207 nan 8.230 nan 0.000 0.441 749 L N 0.046 121.344 121.223 0.126 0.000 2.056 749 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 749 L C 2.714 179.639 176.870 0.091 0.000 1.078 749 L CA 1.601 56.495 54.840 0.091 0.000 0.749 749 L CB -0.571 41.515 42.059 0.046 0.000 0.901 749 L HN 0.095 nan 8.230 nan 0.000 0.433 750 R N -1.992 118.576 120.500 0.113 0.000 2.091 750 R HA -0.272 4.068 4.340 -0.000 0.000 0.238 750 R C 2.379 178.738 176.300 0.098 0.000 1.136 750 R CA 2.035 58.192 56.100 0.095 0.000 0.959 750 R CB -0.557 29.808 30.300 0.108 0.000 0.856 750 R HN 0.485 nan 8.270 nan 0.000 0.437 751 Y N 0.877 121.191 120.300 0.023 0.000 2.145 751 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 751 Y C 1.828 177.735 175.900 0.011 0.000 1.145 751 Y CA 1.807 59.916 58.100 0.015 0.000 1.148 751 Y CB -0.227 38.242 38.460 0.015 0.000 0.981 751 Y HN 0.024 nan 8.280 nan 0.000 0.507 752 L N -0.137 121.133 121.223 0.078 0.000 2.079 752 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 752 L C 1.280 178.105 176.870 -0.074 0.000 1.081 752 L CA 0.560 55.391 54.840 -0.016 0.000 0.752 752 L CB -0.650 41.447 42.059 0.064 0.000 0.896 752 L HN 0.170 nan 8.230 nan 0.000 0.433 753 L N 0.000 121.200 121.223 -0.038 0.000 2.949 753 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 753 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 753 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 753 L HN 0.000 nan 8.230 nan 0.000 0.502