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 3olf_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 0.034 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 0.019 0.000 1.292 747 Q N 0.865 120.749 119.800 0.140 0.000 2.112 747 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 747 Q C 1.916 177.997 176.000 0.135 0.000 0.987 747 Q CA 1.488 57.356 55.803 0.109 0.000 0.858 747 Q CB 0.217 28.994 28.738 0.066 0.000 0.905 747 Q HN 0.582 nan 8.270 nan 0.000 0.420 748 L N 0.271 121.566 121.223 0.121 0.000 2.046 748 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 748 L C 2.448 179.405 176.870 0.145 0.000 1.077 748 L CA 0.927 55.849 54.840 0.137 0.000 0.747 748 L CB -0.514 41.596 42.059 0.086 0.000 0.896 748 L HN 0.267 nan 8.230 nan 0.000 0.432 749 L N -0.783 120.491 121.223 0.085 0.000 2.046 749 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 749 L C 2.948 179.842 176.870 0.040 0.000 1.077 749 L CA 1.076 55.934 54.840 0.030 0.000 0.747 749 L CB -0.498 41.528 42.059 -0.054 0.000 0.896 749 L HN 0.264 nan 8.230 nan 0.000 0.432 750 R N -0.821 119.724 120.500 0.076 0.000 2.092 750 R HA -0.196 4.144 4.340 -0.000 0.000 0.231 750 R C 2.187 178.518 176.300 0.052 0.000 1.119 750 R CA 1.345 57.481 56.100 0.060 0.000 0.970 750 R CB -0.532 29.814 30.300 0.078 0.000 0.864 750 R HN 0.330 nan 8.270 nan 0.000 0.440 751 Y N 1.556 121.864 120.300 0.015 0.000 2.145 751 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 751 Y C 2.082 177.985 175.900 0.004 0.000 1.145 751 Y CA 1.570 59.676 58.100 0.010 0.000 1.148 751 Y CB -0.528 37.938 38.460 0.010 0.000 0.981 751 Y HN -0.069 nan 8.280 nan 0.000 0.507 752 L N -0.429 120.705 121.223 -0.148 0.000 2.083 752 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 752 L C 2.521 179.279 176.870 -0.186 0.000 1.083 752 L CA 1.171 55.897 54.840 -0.192 0.000 0.752 752 L CB -0.654 41.392 42.059 -0.021 0.000 0.899 752 L HN 0.325 nan 8.230 nan 0.000 0.433 753 L N -0.418 120.733 121.223 -0.120 0.000 2.072 753 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 753 L C 1.602 178.407 176.870 -0.109 0.000 1.079 753 L CA 1.096 55.882 54.840 -0.089 0.000 0.752 753 L CB -0.320 41.710 42.059 -0.048 0.000 0.906 753 L HN 0.298 nan 8.230 nan 0.000 0.436 754 D N -0.374 119.943 120.400 -0.138 0.000 2.339 754 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 754 D C 0.681 176.874 176.300 -0.178 0.000 1.050 754 D CA 0.202 54.129 54.000 -0.121 0.000 0.856 754 D CB 0.111 40.869 40.800 -0.069 0.000 0.922 754 D HN 0.396 nan 8.370 nan 0.000 0.518 755 K N 0.904 121.117 120.400 -0.313 0.000 2.168 755 K HA 0.198 4.518 4.320 -0.000 0.000 0.258 755 K C -0.345 176.157 176.600 -0.163 0.000 1.010 755 K CA -0.237 55.859 56.287 -0.319 0.000 0.929 755 K CB 1.209 33.360 32.500 -0.582 0.000 0.998 755 K HN -0.331 nan 8.250 nan 0.000 0.479 756 D N 0.000 120.338 120.400 -0.103 0.000 0.000 756 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 756 D CA 0.000 53.964 54.000 -0.060 0.000 0.000 756 D CB 0.000 40.778 40.800 -0.037 0.000 0.000 756 D HN 0.000 nan 8.370 nan 0.000 0.000