We developed a composite machine-learning algorithm of ANGLOR for ab initio prediction of real-value backbone torsion angles (phi and psi), which has been tested on the large-scale non-homologous protein set.
From ASA and RASA, five attributes can be derived: total (the sum of all atom values); backbone (the sum of all backbone atom values); side-chain (the sum of all side-chain atom values); polar (the sum of all oxygen, nitrogen atom values); non-polar (the sum of all carbon atom values).
With the ensemble-representation for the paramagnetic probe conjugated at D334C site (Fig. 3B), the back-calculated PRE values for backbone amide protons are highly correlated to the observed values, with the average Q-factor of 0.09 (Figs. 3C and S5).
For example, for residue i of a target protein, a peak for N-HSQC at position (Ni, HNi) and a peak for HNCO at positions (Ni, HNi, Ci−1) are generated, where Ni, HNi and Ci−1 are experimentally assigned chemical shift values of backbone N and HN atoms for residues i, and a chemical shift value of the backbone C atom for residue i − 1, respectively.
The right to propagate Christianity threatened Confucian values, the backbone of the imperial system.
During the simulation, the root mean square deviation (RMSD) values of backbone atoms relative to the minimized starting structure were used to evaluate the stability of the simulation.
Since the kink is located in the middle, the preference for LUMO delocalization is determined by the values of backbone dihedral angles.
B-factor values of backbone atoms in the four complexes were then calculated (Figure S4).
The other secondary structure elements (1 83) are well defined with root mean square deviation (RMSD) values for backbone heavy atoms of 0.4 Å.
We developed a composite machine-learning based algorithm, called ANGLOR, to predict real-value protein backbone torsion angles from amino acid sequences.
While the statistics on ρ-values for backbone hydrogen bonds vary with the radius, the tails of the distribution remain invariant, thus enabling a robust identification of structural deficiencies [4], [18].
