data_bmst000115
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmst000115
_Entry.Title niacin
_Entry.Version_type update
_Entry.Submission_date 2007-03-13
_Entry.Accession_date 2007-03-13
_Entry.Last_release_date 2011-09-14
_Entry.Original_release_date 2007-03-13
_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 niacin
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. ? bmst000115
2 John Markley L. ? bmst000115
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 bmst000115
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
other_data_list 1 bmst000115
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'theoretical chemical shifts' 1 bmst000115
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2007-03-13 2007-03-13 original BMRB 'Original theoretical calculations from NMRFAM' bmst000115
2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000115
3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000115
4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000115
5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000115
6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000115
stop_
loop_
_Auxiliary_files.ID
_Auxiliary_files.URI
_Auxiliary_files.DOI
_Auxiliary_files.Path
_Auxiliary_files.Format
_Auxiliary_files.Details
_Auxiliary_files.Entry_ID
1 . . niacin_3552_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000115
2 . . niacin_3552.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000115
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID bmst000115
_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. ? bmst000115 1
2 T. Barrett T. ? ? bmst000115 1
3 D. Benson D. A. ? bmst000115 1
4 S. Bryant S. H. ? bmst000115 1
5 K. Canese K. ? ? bmst000115 1
6 V. Chetvenin V. ? ? bmst000115 1
7 D. Church D. M. ? bmst000115 1
8 M. DiCuccio M. ? ? bmst000115 1
9 R. Edgar R. ? ? bmst000115 1
10 S. Federhen S. ? ? bmst000115 1
11 L. Geer L. Y. ? bmst000115 1
12 W. Helmberg W. ? ? bmst000115 1
13 Y. Kapustin Y. ? ? bmst000115 1
14 D. Kenton D. L. ? bmst000115 1
15 O. Khovayko O. ? ? bmst000115 1
16 D. Lipman D. J. ? bmst000115 1
17 T. Madden T. L. ? bmst000115 1
18 D. Maglott D. R. ? bmst000115 1
19 J. Ostell J. ? ? bmst000115 1
20 K. Pruitt K. D. ? bmst000115 1
21 G. Schuler G. D. ? bmst000115 1
22 L. Schriml L. M. ? bmst000115 1
23 E. Sequeira E. ? ? bmst000115 1
24 S. Sherry S. T. ? bmst000115 1
25 K. Sirotkin K. ? ? bmst000115 1
26 A. Souvorov A. ? ? bmst000115 1
27 G. Starchenko G. ? ? bmst000115 1
28 T. Suzek T. O. ? bmst000115 1
29 R. Tatusov R. ? ? bmst000115 1
30 T. Tatusova T. A. ? bmst000115 1
31 L. Bagner L. ? ? bmst000115 1
32 E. Yaschenko E. ? ? bmst000115 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmst000115
_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 $niacin yes native no no ? ? ? bmst000115 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_niacin
_Entity.Sf_category entity
_Entity.Sf_framecode niacin
_Entity.Entry_ID bmst000115
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name 'nicotinic acid'
_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 bmst000115 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmst000115
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 'nicotinic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InChI_code InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H
_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 yes
_Chem_comp.Formula 'C6 H5 N O2'
_Chem_comp.Formula_weight 123.1094000000
_Chem_comp.Formula_mono_iso_wt_nat 123.03202841
_Chem_comp.Formula_mono_iso_wt_13C 129.052157437
_Chem_comp.Formula_mono_iso_wt_15N 124.029063303
_Chem_comp.Formula_mono_iso_wt_13C_15N 129.052157437
_Chem_comp.Image_file_name bmst000115.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name bmst000115.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
Nicotamin synonym bmst000115 1
'Pyridine-carboxylique-3 [French]' synonym bmst000115 1
SK-Niacin synonym bmst000115 1
Pelonin synonym bmst000115 1
'BRN 0109591' synonym bmst000115 1
'Pyridine-beta-carboxylic acid' synonym bmst000115 1
Nicocidin synonym bmst000115 1
Nicolar synonym bmst000115 1
NAH synonym bmst000115 1
Daskil synonym bmst000115 1
Niaspan synonym bmst000115 1
'Niacin [USAN]' synonym bmst000115 1
'Acidum nicotinicum [INN-Latin]' synonym bmst000115 1
Pellagramin synonym bmst000115 1
'Acide nicotinique [INN-French]' synonym bmst000115 1
Nicotinate synonym bmst000115 1
Nipellen synonym bmst000115 1
'Nicosan 3' synonym bmst000115 1
NICO synonym bmst000115 1
Nicotil synonym bmst000115 1
'Davitamon PP' synonym bmst000115 1
Nicobid synonym bmst000115 1
3-Carboxylpyridine synonym bmst000115 1
Nicoside synonym bmst000115 1
Nicorol synonym bmst000115 1
AI3-18994 synonym bmst000115 1
S115 synonym bmst000115 1
Peviton synonym bmst000115 1
'Nicotine acid' synonym bmst000115 1
Nicyl synonym bmst000115 1
Wampocap synonym bmst000115 1
Nicotinipca synonym bmst000115 1
'Kyselina nikotinova [Czech]' synonym bmst000115 1
Nicovasen synonym bmst000115 1
'Vitaplex N' synonym bmst000115 1
Tega-Span synonym bmst000115 1
'Pyridinecarboxylic acid, 3-' synonym bmst000115 1
Nicocrisina synonym bmst000115 1
Niconazid synonym bmst000115 1
Niacin synonym bmst000115 1
Diacin synonym bmst000115 1
Slo-niacin synonym bmst000115 1
'Acidum nicotinicum' synonym bmst000115 1
3-Carboxypyridine synonym bmst000115 1
'EPA Pesticide Chemical Code 056701' synonym bmst000115 1
'Nicotinsaure [German]' synonym bmst000115 1
Nicagin synonym bmst000115 1
Direktan synonym bmst000115 1
Niconacid synonym bmst000115 1
Enduracin synonym bmst000115 1
Efacin synonym bmst000115 1
Naotin synonym bmst000115 1
Bionic synonym bmst000115 1
Pellagrin synonym bmst000115 1
Akotin synonym bmst000115 1
Nicangin synonym bmst000115 1
Nicodelmine synonym bmst000115 1
'Caswell No. 598' synonym bmst000115 1
Nicocap synonym bmst000115 1
Niac synonym bmst000115 1
'Nicotinic acid' synonym bmst000115 1
Nyclin synonym bmst000115 1
'3-Pyridinecarboxylic acid' synonym bmst000115 1
'Acido nicotinico [INN-Spanish]' synonym bmst000115 1
Nico-span synonym bmst000115 1
Nicotene synonym bmst000115 1
Nicamin synonym bmst000115 1
Apelagrin synonym bmst000115 1
'SR 4390' synonym bmst000115 1
'Pyridine-3-carboxylic acid' synonym bmst000115 1
Nicovasan synonym bmst000115 1
Linic synonym bmst000115 1
Nicodon synonym bmst000115 1
Niconat synonym bmst000115 1
'NICOTINIC ACID' synonym bmst000115 1
Nicacid synonym bmst000115 1
Nicosyl synonym bmst000115 1
Nicodan synonym bmst000115 1
Tinic synonym bmst000115 1
Nico-400 synonym bmst000115 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
'pyridine-3-carboxylic acid' IUPAC bmst000115 1
'nicotinic acid' IUPAC_TRADITIONAL bmst000115 1
'nicotinic acid' IUPAC_CAS bmst000115 1
'nicotinic acid' IUPAC_OPENEYE bmst000115 1
'pyridine-3-carboxylic acid' IUPAC_SYSTEMATIC bmst000115 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Isomeric C1=CC(=CN=C1)C(=O)O bmst000115 1
Canonical C1=CC(=CN=C1)C(=O)O bmst000115 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.PDBX_ordinal
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 C ? ? ? ? 3.7321 -1.5600 -1.869 -1.222 -0.131 1 bmst000115 1
C2 C ? ? ? ? 3.7321 -0.5600 -0.480 -1.244 -0.103 2 bmst000115 1
C3 C ? ? ? ? 2.8660 -2.0600 -2.515 0.015 -0.053 3 bmst000115 1
C4 C ? ? ? ? 2.0000 -0.5600 -0.537 1.155 0.076 4 bmst000115 1
C5 C ? ? ? ? 2.8660 -0.0600 0.209 -0.030 0.003 5 bmst000115 1
C6 C ? ? ? ? 2.8660 0.9400 1.694 -0.053 0.031 6 bmst000115 1
N7 N ? ? ? ? 2.0000 -1.5600 -1.874 1.187 0.048 7 bmst000115 1
O8 O ? ? ? ? 3.7321 1.4400 2.240 1.187 0.144 8 bmst000115 1
O9 O ? ? ? ? 2.0000 1.4400 2.372 -1.057 -0.036 9 bmst000115 1
H10 H ? ? ? ? 4.2690 -1.8700 -2.445 -2.138 -0.212 10 bmst000115 1
H11 H ? ? ? ? 4.2690 -0.2500 0.084 -2.170 -0.160 11 bmst000115 1
H12 H ? ? ? ? 2.8660 -2.6800 -3.601 0.069 -0.073 12 bmst000115 1
H13 H ? ? ? ? 1.4631 -0.2500 -0.032 2.113 0.156 13 bmst000115 1
H14 H ? ? ? ? 3.7321 2.0600 3.205 1.054 0.147 14 bmst000115 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C1 C1 ? bmst000115 1
C2 C2 ? bmst000115 1
C3 C3 ? bmst000115 1
C4 C4 ? bmst000115 1
C5 C5 ? bmst000115 1
C6 C6 ? bmst000115 1
N7 N7 ? bmst000115 1
O8 O8 ? bmst000115 1
O9 O9 ? bmst000115 1
H10 H10 ? bmst000115 1
H11 H11 ? bmst000115 1
H12 H12 ? bmst000115 1
H13 H13 ? bmst000115 1
H14 H14 ? bmst000115 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 DOUB C1 C2 ? bmst000115 1
2 covalent SING C1 C3 ? bmst000115 1
3 covalent SING C1 H10 ? bmst000115 1
4 covalent SING C2 C5 ? bmst000115 1
5 covalent SING C2 H11 ? bmst000115 1
6 covalent DOUB C3 N7 ? bmst000115 1
7 covalent SING C3 H12 ? bmst000115 1
8 covalent DOUB C4 C5 ? bmst000115 1
9 covalent SING C4 N7 ? bmst000115 1
10 covalent SING C4 H13 ? bmst000115 1
11 covalent SING C5 C6 ? bmst000115 1
12 covalent SING C6 O8 ? bmst000115 1
13 covalent DOUB C6 O9 ? bmst000115 1
14 covalent SING O8 H14 ? bmst000115 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 148918 sid ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no PubChem 938 cid ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no PubChem 3552 sid ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no KEGG C00253 'compound ID' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 10361-13-4 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 123574-58-3 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 16518-17-5 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 1976-28-9 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 28029-53-0 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 28029-54-1 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 36321-41-2 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 3789-96-6 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 53890-72-5 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 54-86-4 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 59-67-6 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 636-79-3 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 7069-06-9 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 823-77-8 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'CAS Registry' 99148-57-9 'registry number' ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no CHEBI 15940 ? ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no 'Beilstein Handbook Reference' 5-22-02-00057 ? ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no NSC 169454 ? ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no EINECS 200-441-0 ? ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no CCRIS 1902 ? ? 'nicotinic acid' ? 'matching entry' ? bmst000115 1
no HSDB 3134 ? ? 'nicotinic acid' ? 'matching entry' ? bmst000115 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 bmst000115 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmst000115
_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 bmst000115 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'geometry optimization' bmst000115 1
'chemical shift calculation' bmst000115 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
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 bmst000115
_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 ? bmst000115 1
C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000115 1
N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000115 1
P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000115 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 bmst000115
_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 bmst000115 1
stop_
save_
#################################
# Theoretical chemical shifts #
#################################
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 bmst000115
_Theoretical_chem_shift_list.ID 1
_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 C1 C ? 123.846 ? niacin ? ? bmst000115 1
2 1 1 1 1 C2 C ? 137.578 ? niacin ? ? bmst000115 1
3 1 1 1 1 C3 C ? 156.461 ? niacin ? ? bmst000115 1
4 1 1 1 1 C4 C ? 154.146 ? niacin ? ? bmst000115 1
5 1 1 1 1 C5 C ? 125.238 ? niacin ? ? bmst000115 1
6 1 1 1 1 C6 C ? 170.482 ? niacin ? ? bmst000115 1
7 1 1 1 1 N7 N ? 353.539 ? niacin ? ? bmst000115 1
8 1 1 1 1 H10 H ? 8.834 ? niacin ? ? bmst000115 1
9 1 1 1 1 H11 H ? 9.875 ? niacin ? ? bmst000115 1
10 1 1 1 1 H12 H ? 10.440 ? niacin ? ? bmst000115 1
11 1 1 1 1 H13 H ? 11.024 ? niacin ? ? bmst000115 1
12 1 1 1 1 H14 H ? 6.807 ? niacin ? ? bmst000115 1
stop_
save_
#####################################
# Conformer family coordinate set #
#####################################
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 bmst000115
_Conformer_family_coord_set.ID 1
_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 bmst000115 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 C1 1 1 C1 C -1.869 -1.222 -0.131 bmst000115 1
1 2 1 1 1 1 C2 1 1 C2 C -0.480 -1.244 -0.103 bmst000115 1
1 3 1 1 1 1 C3 1 1 C3 C -2.515 0.015 -0.053 bmst000115 1
1 4 1 1 1 1 C4 1 1 C4 C -0.537 1.155 0.076 bmst000115 1
1 5 1 1 1 1 C5 1 1 C5 C 0.209 -0.030 0.003 bmst000115 1
1 6 1 1 1 1 C6 1 1 C6 C 1.694 -0.053 0.031 bmst000115 1
1 7 1 1 1 1 N7 1 1 N7 N -1.874 1.187 0.048 bmst000115 1
1 8 1 1 1 1 O8 1 1 O8 O 2.240 1.187 0.144 bmst000115 1
1 9 1 1 1 1 O9 1 1 O9 O 2.372 -1.057 -0.036 bmst000115 1
1 10 1 1 1 1 H10 1 1 H10 H -2.445 -2.138 -0.212 bmst000115 1
1 11 1 1 1 1 H11 1 1 H11 H 0.084 -2.170 -0.160 bmst000115 1
1 12 1 1 1 1 H12 1 1 H12 H -3.601 0.069 -0.073 bmst000115 1
1 13 1 1 1 1 H13 1 1 H13 H -0.032 2.113 0.156 bmst000115 1
1 14 1 1 1 1 H14 1 1 H14 H 3.205 1.054 0.147 bmst000115 1
stop_
save_