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 3ook_1_D DATA FIRST_RESID 746 DATA SEQUENCE HQLLRYLLDK D 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 0.000 175.349 175.328 0.035 0.000 0.993 746 H CA 0.000 56.062 56.048 0.023 0.000 1.023 746 H CB 0.000 29.774 29.762 0.020 0.000 1.292 747 Q N 0.826 120.689 119.800 0.105 0.000 2.061 747 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 747 Q C 1.518 177.601 176.000 0.137 0.000 0.984 747 Q CA 1.724 57.585 55.803 0.097 0.000 0.846 747 Q CB 0.196 28.964 28.738 0.050 0.000 0.902 747 Q HN 0.623 nan 8.270 nan 0.000 0.421 748 L N 0.055 121.354 121.223 0.126 0.000 2.056 748 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 748 L C 2.419 179.390 176.870 0.169 0.000 1.078 748 L CA 0.787 55.718 54.840 0.152 0.000 0.749 748 L CB -0.428 41.691 42.059 0.099 0.000 0.901 748 L HN 0.283 nan 8.230 nan 0.000 0.433 749 L N -0.779 120.522 121.223 0.129 0.000 2.017 749 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 749 L C 3.013 179.921 176.870 0.064 0.000 1.073 749 L CA 1.047 55.933 54.840 0.076 0.000 0.745 749 L CB -0.466 41.614 42.059 0.035 0.000 0.894 749 L HN 0.237 nan 8.230 nan 0.000 0.432 750 R N -0.745 119.810 120.500 0.092 0.000 2.091 750 R HA -0.231 4.109 4.340 -0.001 0.000 0.238 750 R C 2.205 178.542 176.300 0.061 0.000 1.136 750 R CA 1.787 57.930 56.100 0.071 0.000 0.959 750 R CB -0.773 29.581 30.300 0.090 0.000 0.856 750 R HN 0.331 nan 8.270 nan 0.000 0.437 751 Y N 1.603 121.916 120.300 0.021 0.000 2.070 751 Y HA -0.212 4.337 4.550 -0.000 0.000 0.280 751 Y C 2.185 178.091 175.900 0.010 0.000 1.148 751 Y CA 1.724 59.833 58.100 0.015 0.000 1.125 751 Y CB -0.602 37.867 38.460 0.015 0.000 0.975 751 Y HN -0.049 nan 8.280 nan 0.000 0.492 752 L N -0.431 120.707 121.223 -0.141 0.000 2.191 752 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 752 L C 2.414 179.184 176.870 -0.167 0.000 1.103 752 L CA 0.994 55.727 54.840 -0.178 0.000 0.769 752 L CB -0.537 41.522 42.059 0.000 0.000 0.908 752 L HN 0.329 nan 8.230 nan 0.000 0.438 753 L N -0.709 120.446 121.223 -0.113 0.000 2.131 753 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 753 L C 1.806 178.613 176.870 -0.106 0.000 1.087 753 L CA 0.844 55.633 54.840 -0.085 0.000 0.767 753 L CB -0.251 41.780 42.059 -0.047 0.000 0.917 753 L HN 0.224 nan 8.230 nan 0.000 0.441 754 D N -0.067 120.254 120.400 -0.133 0.000 2.333 754 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 754 D C 0.783 176.985 176.300 -0.165 0.000 0.984 754 D CA 0.316 54.246 54.000 -0.117 0.000 0.873 754 D CB 0.075 40.836 40.800 -0.065 0.000 0.935 754 D HN 0.402 nan 8.370 nan 0.000 0.521 755 K N 1.253 121.474 120.400 -0.299 0.000 2.187 755 K HA 0.132 4.452 4.320 -0.001 0.000 0.247 755 K C -0.098 176.409 176.600 -0.155 0.000 1.019 755 K CA -0.329 55.780 56.287 -0.296 0.000 0.893 755 K CB 0.712 32.887 32.500 -0.541 0.000 1.025 755 K HN -0.273 nan 8.250 nan 0.000 0.500 756 D N 0.000 120.340 120.400 -0.100 0.000 0.000 756 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 756 D CA 0.000 53.966 54.000 -0.057 0.000 0.000 756 D CB 0.000 40.768 40.800 -0.054 0.000 0.000 756 D HN 0.000 nan 8.370 nan 0.000 0.000