data_bmst000184
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmst000184
_Entry.Title HEPES
_Entry.Version_type update
_Entry.Submission_date 2006-02-23
_Entry.Accession_date 2006-02-23
_Entry.Last_release_date 2011-09-14
_Entry.Original_release_date 2006-02-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 'NMR STAR v3.1'
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype theoretical
_Entry.Details ?
_Entry.BMRB_internal_directory_name HEPES
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 William Westler M. ? bmst000184
2 John Markley L. ? bmst000184
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolics "Madison Metabolomics Consortium" MMC bmst000184
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
other_data_list 1 bmst000184
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"theoretical chemical shifts" 1 bmst000184
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2006-02-23 2006-02-23 original BMRB "Original theoretical calculations from NMRFAM" bmst000184
2 2008-11-18 2008-11-18 update BMRB "updated the file to match latest NMR STAR dictionary" bmst000184
3 2008-11-25 2008-11-25 update BMRB "fixed enumerations: N should be no" bmst000184
4 2010-09-16 2010-09-16 update BMRB "Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts" bmst000184
5 2011-09-14 2011-09-14 update BMRB "Partially brought up to date with latest Dictionary" bmst000184
stop_
save_
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID bmst000184
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.PubMed_ID 18940862
_Citation.Title 'Database resources of the National Center for Biotechnology Information.'
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/
_Citation.Year 2006
_Citation.Details ?
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. ? bmst000184 1
2 T. Barrett T. ? ? bmst000184 1
3 D. Benson D. A. ? bmst000184 1
4 S. Bryant S. H. ? bmst000184 1
5 K. Canese K. ? ? bmst000184 1
6 V. Chetvenin V. ? ? bmst000184 1
7 D. Church D. M. ? bmst000184 1
8 M. DiCuccio M. ? ? bmst000184 1
9 R. Edgar R. ? ? bmst000184 1
10 S. Federhen S. ? ? bmst000184 1
11 L. Geer L. Y. ? bmst000184 1
12 W. Helmberg W. ? ? bmst000184 1
13 Y. Kapustin Y. ? ? bmst000184 1
14 D. Kenton D. L. ? bmst000184 1
15 O. Khovayko O. ? ? bmst000184 1
16 D. Lipman D. J. ? bmst000184 1
17 T. Madden T. L. ? bmst000184 1
18 D. Maglott D. R. ? bmst000184 1
19 J. Ostell J. ? ? bmst000184 1
20 K. Pruitt K. D. ? bmst000184 1
21 G. Schuler G. D. ? bmst000184 1
22 L. Schriml L. M. ? bmst000184 1
23 E. Sequeira E. ? ? bmst000184 1
24 S. Sherry S. T. ? bmst000184 1
25 K. Sirotkin K. ? ? bmst000184 1
26 A. Souvorov A. ? ? bmst000184 1
27 G. Starchenko G. ? ? bmst000184 1
28 T. Suzek T. O. ? bmst000184 1
29 R. Tatusov R. ? ? bmst000184 1
30 T. Tatusova T. A. ? bmst000184 1
31 L. Bagner L. ? ? bmst000184 1
32 E. Yaschenko E. ? ? bmst000184 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmst000184
_Assembly.ID 1
_Assembly.Name ASSEMBLY_NAME
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 ENT_NAME 1 $HEPES yes native no no ? ? ? bmst000184 1
stop_
save_
save_HEPES
_Entity.Sf_category entity
_Entity.Sf_framecode HEPES
_Entity.Entry_ID bmst000184
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name HEPES
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Paramagnetic no
_Entity.Thiol_state 'not reported'
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 $chem_comp_1 bmst000184 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmst000184
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name HEPES
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code
;
InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h9H
;
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C8 H18 N2 O4 S'
_Chem_comp.Formula_weight 238.3045200000
_Chem_comp.Formula_mono_iso_wt_nat 238.098727767
_Chem_comp.Formula_mono_iso_wt_13C 246.125566469
_Chem_comp.Formula_mono_iso_wt_15N 240.092797553
_Chem_comp.Formula_mono_iso_wt_13C_15N 246.125566469
_Chem_comp.Image_file_name standards/HEPES/lit/166367.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/HEPES/lit/166367.mol
_Chem_comp.Struct_file_format mol
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
"N-2-Hydroxyethylpiperazine-N'-ethanesulfonic acid" synonym bmst000184 1
"4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid" synonym bmst000184 1
"BRN 0883043" synonym bmst000184 1
"N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid" synonym bmst000184 1
"N-2-Hydroxyethylpiperazine-N'-ethanesulfonate" synonym bmst000184 1
"4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" synonym bmst000184 1
HEPES synonym bmst000184 1
"1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-" synonym bmst000184 1
"N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid" synonym bmst000184 1
"4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid" synonym bmst000184 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC bmst000184 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_TRADITIONAL bmst000184 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_CAS bmst000184 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_OPENEYE bmst000184 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_SYSTEMATIC bmst000184 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Isomeric C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmst000184 1
Canonical C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmst000184 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
S1 S ? ? ? ? 5.4860 2.6160 -3.584 -1.786 -0.065 bmst000184 1
C2 C ? ? ? ? 5.4860 1.6160 -1.971 -0.983 0.363 bmst000184 1
O3 O ? ? ? ? 6.4860 2.6160 -3.181 -2.786 -1.092 bmst000184 1
O4 O ? ? ? ? 4.4860 2.6160 -4.042 -2.349 1.226 bmst000184 1
O5 O ? ? ? ? 5.4860 3.6160 -4.384 -0.644 -0.586 bmst000184 1
C6 C ? ? ? ? 4.6200 1.1160 -1.388 -0.348 -0.894 bmst000184 1
N7 N ? ? ? ? 4.6200 0.1160 -0.067 0.320 -0.750 bmst000184 1
C8 C ? ? ? ? 5.4860 -0.3840 1.007 -0.587 -0.405 bmst000184 1
C9 C ? ? ? ? 3.7540 -0.3840 -0.086 1.460 0.144 bmst000184 1
C10 C ? ? ? ? 5.4860 -1.3840 2.354 0.108 -0.569 bmst000184 1
C11 C ? ? ? ? 3.7540 -1.3840 1.208 2.252 0.004 bmst000184 1
N12 N ? ? ? ? 4.6200 -1.8840 2.394 1.347 0.314 bmst000184 1
C13 C ? ? ? ? 4.1200 -2.7500 3.697 2.094 0.262 bmst000184 1
C14 C ? ? ? ? 3.1200 -2.7500 4.883 1.300 0.813 bmst000184 1
O15 O ? ? ? ? 2.6200 -3.6160 5.910 2.259 0.942 bmst000184 1
H16 H ? ? ? ? 5.6981 1.0334 -2.182 -0.248 1.147 bmst000184 1
H17 H ? ? ? ? 6.0966 1.7237 -1.329 -1.770 0.774 bmst000184 1
H18 H ? ? ? ? 4.4079 1.6986 -1.284 -1.119 -1.663 bmst000184 1
H19 H ? ? ? ? 4.0094 1.0084 -2.093 0.395 -1.278 bmst000184 1
H20 H ? ? ? ? 6.0966 -0.4916 0.934 -0.993 0.626 bmst000184 1
H21 H ? ? ? ? 5.6981 0.1986 0.985 -1.448 -1.081 bmst000184 1
H22 H ? ? ? ? 3.5419 0.1986 -0.231 1.187 1.210 bmst000184 1
H23 H ? ? ? ? 3.1434 -0.4916 -0.918 2.119 -0.125 bmst000184 1
H24 H ? ? ? ? 5.6981 -1.9666 3.185 -0.534 -0.271 bmst000184 1
H25 H ? ? ? ? 6.0966 -1.2763 2.500 0.460 -1.593 bmst000184 1
H26 H ? ? ? ? 3.1434 -1.2763 1.262 3.093 0.700 bmst000184 1
H27 H ? ? ? ? 3.5419 -1.9666 1.351 2.604 -1.020 bmst000184 1
H28 H ? ? ? ? 4.9300 -2.4209 2.256 1.018 1.279 bmst000184 1
H29 H ? ? ? ? 4.0123 -3.3606 3.866 2.388 -0.777 bmst000184 1
H30 H ? ? ? ? 4.7026 -2.9621 3.578 2.999 0.863 bmst000184 1
H31 H ? ? ? ? 3.2277 -2.1394 4.613 0.847 1.784 bmst000184 1
H32 H ? ? ? ? 2.5374 -2.5379 5.164 0.486 0.131 bmst000184 1
H33 H ? ? ? ? 2.0000 -3.6160 6.739 1.805 1.160 bmst000184 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
S1 S1 ? bmst000184 1
C2 C2 ? bmst000184 1
O3 O3 ? bmst000184 1
O4 O4 ? bmst000184 1
O5 O5 ? bmst000184 1
C6 C6 ? bmst000184 1
N7 N7 ? bmst000184 1
C8 C8 ? bmst000184 1
C9 C9 ? bmst000184 1
C10 C10 ? bmst000184 1
C11 C11 ? bmst000184 1
N12 N12 ? bmst000184 1
C13 C13 ? bmst000184 1
C14 C14 ? bmst000184 1
O15 O15 ? bmst000184 1
H16 H16 ? bmst000184 1
H17 H17 ? bmst000184 1
H18 H18 ? bmst000184 1
H19 H19 ? bmst000184 1
H20 H20 ? bmst000184 1
H21 H21 ? bmst000184 1
H22 H22 ? bmst000184 1
H23 H23 ? bmst000184 1
H24 H24 ? bmst000184 1
H25 H25 ? bmst000184 1
H26 H26 ? bmst000184 1
H27 H27 ? bmst000184 1
H28 H28 ? bmst000184 1
H29 H29 ? bmst000184 1
H30 H30 ? bmst000184 1
H31 H31 ? bmst000184 1
H32 H32 ? bmst000184 1
H33 H33 ? bmst000184 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING S1 C2 ? bmst000184 1
2 covalent DOUB S1 O3 ? bmst000184 1
3 covalent DOUB S1 O4 ? bmst000184 1
4 covalent SING S1 O5 ? bmst000184 1
5 covalent SING C2 C6 ? bmst000184 1
6 covalent SING C2 H16 ? bmst000184 1
7 covalent SING C2 H17 ? bmst000184 1
8 covalent SING C6 N7 ? bmst000184 1
9 covalent SING C6 H18 ? bmst000184 1
10 covalent SING C6 H19 ? bmst000184 1
11 covalent SING N7 C8 ? bmst000184 1
12 covalent SING N7 C9 ? bmst000184 1
13 covalent SING C8 C10 ? bmst000184 1
14 covalent SING C8 H20 ? bmst000184 1
15 covalent SING C8 H21 ? bmst000184 1
16 covalent SING C9 C11 ? bmst000184 1
17 covalent SING C9 H22 ? bmst000184 1
18 covalent SING C9 H23 ? bmst000184 1
19 covalent SING C10 N12 ? bmst000184 1
20 covalent SING C10 H24 ? bmst000184 1
21 covalent SING C10 H25 ? bmst000184 1
22 covalent SING C11 N12 ? bmst000184 1
23 covalent SING C11 H26 ? bmst000184 1
24 covalent SING C11 H27 ? bmst000184 1
25 covalent SING N12 C13 ? bmst000184 1
26 covalent SING N12 H28 ? bmst000184 1
27 covalent SING C13 C14 ? bmst000184 1
28 covalent SING C13 H29 ? bmst000184 1
29 covalent SING C13 H30 ? bmst000184 1
30 covalent SING C14 O15 ? bmst000184 1
31 covalent SING C14 H31 ? bmst000184 1
32 covalent SING C14 H32 ? bmst000184 1
33 covalent SING O15 H33 ? bmst000184 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 166367 sid ? HEPES ? "matching entry" ? bmst000184 1
no PubChem 23830 cid ? HEPES ? "matching entry" ? bmst000184 1
no "CAS Registry" 7365-45-9 "registry number" ? HEPES ? "matching entry" ? bmst000184 1
no "CAS Registry" 75277-39-3 "registry number" ? HEPES ? "matching entry" ? bmst000184 1
no EINECS 230-907-9 ? ? HEPES ? "matching entry" ? bmst000184 1
no "Beilstein Handbook Reference" 5-23-02-00379 ? ? HEPES ? "matching entry" ? bmst000184 1
no NSC 166663 ? ? HEPES ? "matching entry" ? bmst000184 1
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citations bmst000184 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmst000184
_Software.ID 1
_Software.Name Gaussian
_Software.Version ?
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Gaussian, Inc." ? http://www.gaussian.com/home.htm bmst000184 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"geometry optimization" bmst000184 1
"chemical shift calculation" bmst000184 1
stop_
save_
save_chem_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference
_Chem_shift_reference.Entry_ID bmst000184
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TMS "methyl protons" ppm 0.00 na direct ? bmst000184 1
C 13 TMS "methyl carbons" ppm 0.00 na direct ? bmst000184 1
N 15 "ammonia pentamer" nitrogen ppm 0.00 na direct ? bmst000184 1
P 31 "phosphoric acid" phosphorus ppm 0.00 na direct ? bmst000184 1
stop_
save_
save_chem_shifts_calc_type
_Chem_shifts_calc_type.Sf_category chem_shifts_calc_type
_Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type
_Chem_shifts_calc_type.Entry_ID bmst000184
_Chem_shifts_calc_type.ID 1
_Chem_shifts_calc_type.Calculation_level 'Density Functional Theory'
_Chem_shifts_calc_type.Quantum_mechanical_method GIAO
_Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP
_Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g**
_Chem_shifts_calc_type.Chem_shift_nucleus ?
_Chem_shifts_calc_type.Chem_shift_reference_ID 1
_Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference
_Chem_shifts_calc_type.Details
;
Theoretical Chemical shift referencing and correction:
1H chemical shifts
Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of TMS was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of TMS was used as the reference (0 ppm) to
obtain all other chemical shifts.
A series of small organic molecules were optimized and the chemical
shieldings were calculated in the same manner as that for TMS.
To correct for biases arising from the applied level of theory, especially
the bias from the small basis set size, a linear regression analysis was used.
The slope and intercept from this regression was used to correct the calculated
chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of TMS and applying the slope and intercept
corrections obtained from the regression analysis.
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963
13C chemical shifts:
Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of TMS was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of TMS was used as the reference (0 ppm) to
obtain all other chemical shifts.
A series of small organic molecules were optimized and the chemical
shieldings were calculated in the same manner as that for TMS.
To correct for biases arising from the applied level of theory, especially the
bias from the small basis set size, a linear regression analysis of theoretical
versus experimental chemical shifts was used. The slope and intercept from this
regression was used to correct the calculated chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of TMS and applying the slope and intercept
corrections obtained from the regression analysis.
Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85
15N chemical shifts:
A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of NH3_5 was used as the reference (0 ppm) to
obtain all other chemical shifts.
A series of small organic molecules were optimized and the chemical
shieldings were calculated in the same manner as that for NH3_5.
To correct for biases arising from the applied level of theory, especially
the bias from the small basis set size, a linear regression analysis was used.
The slope and intercept from this regression was used to correct the calculated
chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of NH3_5 and applying the slope and intercept
corrections obtained from the regression analysis.
Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088
31P chemical shifts:
Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of H3PO4 was used as the reference (0 ppm) to
obtain all other chemical shifts.
No correction for linear bias or offset was applied to calculated
31P chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of H3PO4.
Shift=(H3PO4_shielding - shielding)
;
loop_
_Chem_shifts_calc_software.Software_ID
_Chem_shifts_calc_software.Software_label
_Chem_shifts_calc_software.Entry_ID
_Chem_shifts_calc_software.Chem_shifts_calc_type_ID
1 $software_1 bmst000184 1
stop_
save_
save_theoretical_chem_shifts
_Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts
_Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts
_Theoretical_chem_shift_list.Entry_ID bmst000184
_Theoretical_chem_shift_list.ID 1
_Theoretical_chem_shift_list.Data_file_name HEPES_166367.g03.shifts
_Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1
_Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type
_Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1
_Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1
_Theoretical_chem_shift_list.Fermi_contact_spin_density_units ?
_Theoretical_chem_shift_list.Chem_shift_1H_err ?
_Theoretical_chem_shift_list.Chem_shift_2H_err ?
_Theoretical_chem_shift_list.Chem_shift_13C_err ?
_Theoretical_chem_shift_list.Chem_shift_15N_err ?
_Theoretical_chem_shift_list.Chem_shift_19F_err ?
_Theoretical_chem_shift_list.Chem_shift_31P_err ?
_Theoretical_chem_shift_list.Details ?
_Theoretical_chem_shift_list.Text_data_format ?
_Theoretical_chem_shift_list.Text_data ?
loop_
_Theoretical_chem_shift.ID
_Theoretical_chem_shift.Entity_assembly_ID
_Theoretical_chem_shift.Entity_ID
_Theoretical_chem_shift.Comp_index_ID
_Theoretical_chem_shift.Comp_ID
_Theoretical_chem_shift.Atom_ID
_Theoretical_chem_shift.Atom_type
_Theoretical_chem_shift.Fermi_contact_spin_density
_Theoretical_chem_shift.Val
_Theoretical_chem_shift.Val_err
_Theoretical_chem_shift.Auth_seq_ID
_Theoretical_chem_shift.Auth_comp_ID
_Theoretical_chem_shift.Auth_atom_ID
_Theoretical_chem_shift.Entry_ID
_Theoretical_chem_shift.Theoretical_chem_shift_list_ID
1 1 1 1 1 C2 C ? 38.291 ? HEPES ? ? bmst000184 1
2 1 1 1 1 C6 C ? 61.037 ? HEPES ? ? bmst000184 1
3 1 1 1 1 N7 N ? 49.676 ? HEPES ? ? bmst000184 1
4 1 1 1 1 C8 C ? 48.911 ? HEPES ? ? bmst000184 1
5 1 1 1 1 C9 C ? 49.374 ? HEPES ? ? bmst000184 1
6 1 1 1 1 C10 C ? 58.525 ? HEPES ? ? bmst000184 1
7 1 1 1 1 C11 C ? 62.193 ? HEPES ? ? bmst000184 1
8 1 1 1 1 N12 N ? 67.451 ? HEPES ? ? bmst000184 1
9 1 1 1 1 C13 C ? 60.261 ? HEPES ? ? bmst000184 1
10 1 1 1 1 C14 C ? 61.557 ? HEPES ? ? bmst000184 1
11 1 1 1 1 H16 H ? 2.493 ? HEPES ? ? bmst000184 1
12 1 1 1 1 H17 H ? 2.443 ? HEPES ? ? bmst000184 1
13 1 1 1 1 H18 H ? 4.411 ? HEPES ? ? bmst000184 1
14 1 1 1 1 H19 H ? 4.427 ? HEPES ? ? bmst000184 1
15 1 1 1 1 H20 H ? 3.504 ? HEPES ? ? bmst000184 1
16 1 1 1 1 H21 H ? 4.082 ? HEPES ? ? bmst000184 1
17 1 1 1 1 H22 H ? 3.626 ? HEPES ? ? bmst000184 1
18 1 1 1 1 H23 H ? 4.116 ? HEPES ? ? bmst000184 1
19 1 1 1 1 H24 H ? 3.975 ? HEPES ? ? bmst000184 1
20 1 1 1 1 H25 H ? 3.833 ? HEPES ? ? bmst000184 1
21 1 1 1 1 H26 H ? 4.087 ? HEPES ? ? bmst000184 1
22 1 1 1 1 H27 H ? 4.123 ? HEPES ? ? bmst000184 1
23 1 1 1 1 H28 H ? 2.808 ? HEPES ? ? bmst000184 1
24 1 1 1 1 H29 H ? 4.150 ? HEPES ? ? bmst000184 1
25 1 1 1 1 H30 H ? 4.112 ? HEPES ? ? bmst000184 1
26 1 1 1 1 H31 H ? 4.703 ? HEPES ? ? bmst000184 1
27 1 1 1 1 H32 H ? 5.290 ? HEPES ? ? bmst000184 1
28 1 1 1 1 H33 H ? 0.944 ? HEPES ? ? bmst000184 1
stop_
save_
save_conformer_family_coord_set_1
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1
_Conformer_family_coord_set.Entry_ID bmst000184
_Conformer_family_coord_set.ID 1
_Conformer_family_coord_set.File_name HEPES_166367_opt.pdb
_Conformer_family_coord_set.Details ?
loop_
_Conformer_family_software.Software_ID
_Conformer_family_software.Software_label
_Conformer_family_software.Entry_ID
_Conformer_family_software.Conformer_family_coord_set_ID
1 $software_1 bmst000184 1
stop_
loop_
_Atom_site.Model_ID
_Atom_site.ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Auth_seq_ID
_Atom_site.Auth_comp_ID
_Atom_site.Auth_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
1 1 1 1 1 1 S1 1 1 S1 S -3.584 -1.786 -0.065 bmst000184 1
1 2 1 1 1 1 C2 1 1 C2 C -1.971 -0.983 0.363 bmst000184 1
1 3 1 1 1 1 O3 1 1 O3 O -3.181 -2.786 -1.092 bmst000184 1
1 4 1 1 1 1 O4 1 1 O4 O -4.042 -2.349 1.226 bmst000184 1
1 5 1 1 1 1 O5 1 1 O5 O -4.384 -0.644 -0.586 bmst000184 1
1 6 1 1 1 1 C6 1 1 C6 C -1.388 -0.348 -0.894 bmst000184 1
1 7 1 1 1 1 N7 1 1 N7 N -0.067 0.320 -0.750 bmst000184 1
1 8 1 1 1 1 C8 1 1 C8 C 1.007 -0.587 -0.405 bmst000184 1
1 9 1 1 1 1 C9 1 1 C9 C -0.086 1.460 0.144 bmst000184 1
1 10 1 1 1 1 C10 1 1 C10 C 2.354 0.108 -0.569 bmst000184 1
1 11 1 1 1 1 C11 1 1 C11 C 1.208 2.252 0.004 bmst000184 1
1 12 1 1 1 1 N12 1 1 N12 N 2.394 1.347 0.314 bmst000184 1
1 13 1 1 1 1 C13 1 1 C13 C 3.697 2.094 0.262 bmst000184 1
1 14 1 1 1 1 C14 1 1 C14 C 4.883 1.300 0.813 bmst000184 1
1 15 1 1 1 1 O15 1 1 O15 O 5.910 2.259 0.942 bmst000184 1
1 16 1 1 1 1 H16 1 1 H16 H -2.182 -0.248 1.147 bmst000184 1
1 17 1 1 1 1 H17 1 1 H17 H -1.329 -1.770 0.774 bmst000184 1
1 18 1 1 1 1 H18 1 1 H18 H -1.284 -1.119 -1.663 bmst000184 1
1 19 1 1 1 1 H19 1 1 H19 H -2.093 0.395 -1.278 bmst000184 1
1 20 1 1 1 1 H20 1 1 H20 H 0.934 -0.993 0.626 bmst000184 1
1 21 1 1 1 1 H21 1 1 H21 H 0.985 -1.448 -1.081 bmst000184 1
1 22 1 1 1 1 H22 1 1 H22 H -0.231 1.187 1.210 bmst000184 1
1 23 1 1 1 1 H23 1 1 H23 H -0.918 2.119 -0.125 bmst000184 1
1 24 1 1 1 1 H24 1 1 H24 H 3.185 -0.534 -0.271 bmst000184 1
1 25 1 1 1 1 H25 1 1 H25 H 2.500 0.460 -1.593 bmst000184 1
1 26 1 1 1 1 H26 1 1 H26 H 1.262 3.093 0.700 bmst000184 1
1 27 1 1 1 1 H27 1 1 H27 H 1.351 2.604 -1.020 bmst000184 1
1 28 1 1 1 1 H28 1 1 H28 H 2.256 1.018 1.279 bmst000184 1
1 29 1 1 1 1 H29 1 1 H29 H 3.866 2.388 -0.777 bmst000184 1
1 30 1 1 1 1 H30 1 1 H30 H 3.578 2.999 0.863 bmst000184 1
1 31 1 1 1 1 H31 1 1 H31 H 4.613 0.847 1.784 bmst000184 1
1 32 1 1 1 1 H32 1 1 H32 H 5.164 0.486 0.131 bmst000184 1
1 33 1 1 1 1 H33 1 1 H33 H 6.739 1.805 1.160 bmst000184 1
stop_
save_