Root mean squared deviations for

The ternary diagrams shown in Figure 22 and the selectivi-ties and distribution coefficients shown in Figure 23 indicate very good correlation of the ternary data with the UNIQUAC equation. More important, however, Table 5 shows calculated and experimental quarternary tie-line compositions for five of Henty s twenty measurements. The root-mean-squared deviations for all twenty measurements show excellent agreement between calculated and predicted quarternary equilibria. 

The two stretching modes are called V and v3 here in order to conform with standard notation (Herzberg, 1950 v2 is the bending mode). Several other cases have been analyzed. Typical root-mean-square deviations for the lowest-order Hamiltonian of Eq. (4.28) are < 5 cm-1 up to the sixth overtone. For example, the calculation of water of Table 4.1 has a root-mean-square deviation of 4.0 cm. In addition to providing a calculation of stretching overtones, one is also able to determine, in a simple way, the nature of the spectrum. If one compares, for example, water, H20, with sulfur dioxide, S02, one observes the situation of Table 4.2. Thus S02 is much closer to the normal limit than H20. We shall... 

In large subunit enzymes (PVC and HPII), a short segment of about 30 residues links the a-helical domain to the C-terminal domain (Fig. 8). The latter segment is a conspicuous addition to the small subunit containing about 150 residues folded into a structure that resembles flavodoxin. For example, there is a root mean square deviation of 3.0 A between flavodoxin and approximately 100 residues of the C-terminal domains of either HPII or PVC. This can be compared to the 1.8 A root mean square deviation for 134 centers between the C-terminal domains of HPII and PVC. Unlike the N-terminal end, the final C-terminal residue Ala753 is visible in the structure of HPII. The C-terminal domain contains extensive secondary structure in the form of four a-helices (al5-18) and eight fi-strands (fi9-16). Despite the obvious structural similarity to flavodoxin, there is no evidence of nucleotide binding in the domain and its function remains a mystery. 

P-hydroxysteroid dehydrogenase, the root mean square deviation for the two tertiary structures is 2 A over 160 Ca carbon atoms. 

Equations (4) through (7) produce more reliable estimates of Kow and S for hydrophobic dyes than other methods. Isnard and Lambert (1989) calculated root mean square deviations for a dataset of 20 disperse and solvent dyes, using a number of available equations They showed that equations in the form of Equation (4) had root mean square deviations (a) values of 1.6 to 3.3 log Kow units, regressions in the form of equations (6) and (7) gave c values ranging from 1.3 to 3.3, and equations similar to Equation (5) had root mean square deviations ranging from 0.57 to 1.4. 

The root mean square deviation for measured versus estimated pKa values for 214 azo dyes and related aromatic amines was 0.62 pKa units. In comparison to experimental errors... 

It is quite instructive to compare these new measurements (which lie outside the data bases available at the time the various mass models were formulated) with predictions from the models. For such comparisons it is convenient to define A = Predicted Mass - Measured Mass. A > 0 thus denotes cases where the binding energy has been predicted to be too low and conversely, A < 0 corresponds to a prediction of too much nuclear binding. Table 1 summarizes average and root-mean-square deviations for twelve models. 

The average of these converged structures is taken as the protein structure, whose precision can be assessed by the deviations of the individual structures from the average. The quality of the final structure can be described in terms of this root mean square deviation, for both the peptide backbone and side chains, and to some extent by the extent to which it conforms to limitations of dihedral bond angles and interatomic contacts anticipated from thousands of previously known structures (the Ramachandran plot ). By all criteria, NMR structures of proteins that are determined in this way are comparable to structures determined by x-ray crystallography. In addition, NMR methods can be applied to evaluate the... 

In the complexes of RmL with inhibitors, the central, helical part of the lid (residues 85-92) is transported 8 A across the molecular surface (Fig. 9). During this change the helix actually rolls back from the active site, rotating by 167° about its own axis. This dramatic shift is a rigid body movement when the two helices, in the native and inhibited enzymes, are superimposed, the root-mean-square deviation for all main-chain atoms is 0.31 A, well within the accuracy limits imposed by the experimental methods used. 

Root Mean Squared Deviations For Models Studied... 

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