Data Category nef_chemical_shift

General

Category name
nef_chemical_shift
Required in PDB entries
yes
Category group membership
nef_group
Used in current PDB entries
No

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories

Category Description

 The data items in the NEF_CHEMICAL_SHIFT category enumerate the list of chemical shifts.

Category Example

    loop_
      _nef_chemical_shift.chain_code
      _nef_chemical_shift.sequence_code
      _nef_chemical_shift.residue_type
      _nef_chemical_shift.atom_name
      _nef_chemical_shift.value
      _nef_chemical_shift.value_uncertainty

      A	15	GLY	QA	 3.42	0.02
      A 17      VAL     HG%      0.73   0.02
      A 17      VAL     CG%     22.1    0.3
      A 18      PHE     HB2      2.87   0.02
      A 18      PHE     HB3      2.42   0.02
      A 19      LEU     HBX      2.13   0.02
      A 19      LEU     HBY      2.51   0.02
      A 19      LEU     HDX%     0.87   0.02
      A 19      LEU     HDY%     0.73   0.02
      A 19      LEU     CDX     17.4    0.3
      A 19      LEU     CDY     18.7    0.3
      A 21      ALA     HA       4.17   0.02
      A 21      ALA     H        8.33   0.02
      A 21      ALA     HB%      1.34   0.02
      A 23      LYS     HA       4.27   0.02
      A 23      LYS     H        8.45   0.04
      A 23      LYS     CA      43.2    0.25
      A 23      LYS     N      123.45   0.4
     @1 SS@231  GLX?    CAi-1   48.2     .
     @1 SS@12      .    CAi-1   39.2     .
  # stop_


# The atom_name by itself serves to distinguish between real atoms ('HA'),
#  pseudoatoms ('QA'), sets of atoms ('HB%'), sterospecifically assigned atoms
# ('HB2'), and non-stereospecifically assigned atoms ('HBX').
# In the example, Phe 18 HB2/HB3 are stereospecifically assigned, while Leu 19
# is not.
# Gly 15 QA is a pseudoatom, i.e. an atom at the HA2/HA3 centroid with zero van
# der Waals radius.
# Val 17 HG%/CG% show two methyl groups that overlap in both carbon and proton
# dimensions.
# 19 LEU HDX% is the methyl bound to CDX (and not to CDY).
# The last two shifts (with chain_code @1) are unassigned but observed resonances,