Bax Group DC Server - Fit Residual Chemical Shift Anisotropy to PDB Structure Using SVD

RCSA Input
RCSA Input: Input table of (¹⁵N, ¹H^N, ¹³C') RCSA data (in ppb) associated with a given alignment medium. Example: inRCSA.tab (Neutral Bicelle Sample). [More Info]

CSA Tensor Parameters [More Info]
δii: magnitude in ppm of the CSA tensor component σii.
β_N: orientation in degree of the ¹⁵N CSA tensor component σ11 relative to the H-N vector β_C: orientation in degree of the ¹³C' CSA tensor component σ11 relative to the C-N vector β_H: orientation in degree of the ¹H^N CSA tensor component σ33 relative to the H-N vector

¹⁵N δ11:	¹⁵N δ22:	¹⁵N δ33:	β_N:

¹³C' δ11:	¹³C' δ22:	¹³C' δ33:	β_C:

¹H^N δ11:	¹H^N δ22:	¹H^N δ33:	β_H:

PDB Input

PDB Input: Atom names in the PDB format file must exactly match names used in the RDC input file. Example: ubiq.pdb

PDB Ensemble Input: Must be preprared in a single PDB file and with the MODEL/ENDMDL keywords to indicate multiple conformers, see example: 2mjb.pdb

Select this option to add H atoms to the input PDB file, hydrogen atoms will be replaced if already present. [More Info]

Add hydrogens to PDB

Alignment Tensor Options Alignment Tensor Options: Select the type of alignment tensor to be used for evaluating the input RCSA data. [More Info]

RCSA-derived alignment tensor
RDC-derived alignment tensor
Fixed alignment tensor

Dipolar Coupling Input: RDCs collected in the same alignment medium as the RCSA data. Example: dObsA.tab [More Info].

Dipolar Interaction Values: Unselect to use DI values from the input table ('DI' column; dObsA.tab). If unselected while lacking DI values in input table, DI is calculated from PDB file coordinates. [More Info]

Use standard DI Values

Magnitude Da: can vary from -1.0 to 1.0, but is usually in the range of -1.0e-3 to 1.0e-3.
Rhombicity Rh: varies from 0.0 to 2/3.
RX RY and RZ are the angles of the XYZ rotation in degrees which rotate the PDB coordinates onto the alignment tensor frame.

Da: Rh:
RX: RY: RZ:

Order Matrix: Five values separated by spaces in an order of: S_zz, S_xx-S_yy,S_xy, S_xz, S_yz , which correspond to coefficients determined by previous order matrix fitting. In a DC+ output table, these values are given in the DATA SAUPE line. [ More Info ]

Order Matrix Parameters:

Options

Select residues for alignment tensor calculation, as a list of residue numbers or ranges separated by comma. [More Info]

Residue Selection:
Use Same Selection for Validation

Fit RCSA data to ensemble of conformer in PDB file (click to display options).

Ensemble Fit

Graphical Output: To generate graphs of the DC results. Examples: outRCSA.png tensor.gif

Generate Graphics

Submission Details

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