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 3g8i_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 0.000 175.350 175.328 0.036 0.000 0.993 746 H CA 0.000 56.062 56.048 0.023 0.000 1.023 746 H CB 0.000 29.775 29.762 0.022 0.000 1.292 747 Q N 0.666 120.517 119.800 0.084 0.000 2.030 747 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 747 Q C 1.530 177.603 176.000 0.121 0.000 0.986 747 Q CA 1.893 57.744 55.803 0.080 0.000 0.843 747 Q CB 0.129 28.881 28.738 0.024 0.000 0.904 747 Q HN 0.574 nan 8.270 nan 0.000 0.420 748 L N -0.187 121.096 121.223 0.099 0.000 2.109 748 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 748 L C 2.271 179.248 176.870 0.178 0.000 1.086 748 L CA 0.628 55.547 54.840 0.132 0.000 0.760 748 L CB -0.323 41.777 42.059 0.068 0.000 0.910 748 L HN 0.260 nan 8.230 nan 0.000 0.437 749 L N -0.444 120.867 121.223 0.145 0.000 2.027 749 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 749 L C 2.913 179.841 176.870 0.096 0.000 1.074 749 L CA 1.283 56.191 54.840 0.113 0.000 0.745 749 L CB -0.266 41.854 42.059 0.103 0.000 0.898 749 L HN 0.202 nan 8.230 nan 0.000 0.433 750 R N -1.298 119.270 120.500 0.114 0.000 2.091 750 R HA -0.254 4.086 4.340 -0.000 0.000 0.238 750 R C 2.235 178.587 176.300 0.087 0.000 1.136 750 R CA 1.964 58.115 56.100 0.085 0.000 0.959 750 R CB -0.552 29.806 30.300 0.097 0.000 0.856 750 R HN 0.318 nan 8.270 nan 0.000 0.437 751 Y N 1.422 121.737 120.300 0.024 0.000 2.128 751 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 751 Y C 1.929 177.836 175.900 0.013 0.000 1.154 751 Y CA 1.653 59.763 58.100 0.017 0.000 1.149 751 Y CB -0.191 38.278 38.460 0.016 0.000 0.976 751 Y HN -0.026 nan 8.280 nan 0.000 0.505 752 L N -0.238 120.978 121.223 -0.013 0.000 2.046 752 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 752 L C 1.217 178.014 176.870 -0.121 0.000 1.077 752 L CA 0.641 55.426 54.840 -0.090 0.000 0.747 752 L CB -0.677 41.392 42.059 0.015 0.000 0.896 752 L HN 0.154 nan 8.230 nan 0.000 0.432 753 L N 0.000 121.183 121.223 -0.067 0.000 2.949 753 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 753 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 753 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 753 L HN 0.000 nan 8.230 nan 0.000 0.502