data_bmst000022
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmst000022
_Entry.Title AMP
_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 AMP
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. ? bmst000022
2 John Markley L. ? bmst000022
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 bmst000022
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
other_data_list 1 bmst000022
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"theoretical chemical shifts" 1 bmst000022
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" bmst000022
2 2008-11-18 2008-11-18 update BMRB "updated the file to match latest NMR STAR dictionary" bmst000022
3 2008-11-25 2008-11-25 update BMRB "fixed enumerations: N should be no" bmst000022
4 2010-09-16 2010-09-16 update BMRB "Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts" bmst000022
5 2011-09-14 2011-09-14 update BMRB "Partially brought up to date with latest Dictionary" bmst000022
stop_
save_
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID bmst000022
_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. ? bmst000022 1
2 T. Barrett T. ? ? bmst000022 1
3 D. Benson D. A. ? bmst000022 1
4 S. Bryant S. H. ? bmst000022 1
5 K. Canese K. ? ? bmst000022 1
6 V. Chetvenin V. ? ? bmst000022 1
7 D. Church D. M. ? bmst000022 1
8 M. DiCuccio M. ? ? bmst000022 1
9 R. Edgar R. ? ? bmst000022 1
10 S. Federhen S. ? ? bmst000022 1
11 L. Geer L. Y. ? bmst000022 1
12 W. Helmberg W. ? ? bmst000022 1
13 Y. Kapustin Y. ? ? bmst000022 1
14 D. Kenton D. L. ? bmst000022 1
15 O. Khovayko O. ? ? bmst000022 1
16 D. Lipman D. J. ? bmst000022 1
17 T. Madden T. L. ? bmst000022 1
18 D. Maglott D. R. ? bmst000022 1
19 J. Ostell J. ? ? bmst000022 1
20 K. Pruitt K. D. ? bmst000022 1
21 G. Schuler G. D. ? bmst000022 1
22 L. Schriml L. M. ? bmst000022 1
23 E. Sequeira E. ? ? bmst000022 1
24 S. Sherry S. T. ? bmst000022 1
25 K. Sirotkin K. ? ? bmst000022 1
26 A. Souvorov A. ? ? bmst000022 1
27 G. Starchenko G. ? ? bmst000022 1
28 T. Suzek T. O. ? bmst000022 1
29 R. Tatusov R. ? ? bmst000022 1
30 T. Tatusova T. A. ? bmst000022 1
31 L. Bagner L. ? ? bmst000022 1
32 E. Yaschenko E. ? ? bmst000022 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmst000022
_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 $AMP yes native no no ? ? ? bmst000022 1
stop_
save_
save_AMP
_Entity.Sf_category entity
_Entity.Sf_framecode AMP
_Entity.Entry_ID bmst000022
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name AMP
_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 bmst000022 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmst000022
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name AMP
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code
;
InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2
;
_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 'C10 H14 N5 O7 P'
_Chem_comp.Formula_weight 347.2212210000
_Chem_comp.Formula_mono_iso_wt_nat 347.06308434
_Chem_comp.Formula_mono_iso_wt_13C 357.096632718
_Chem_comp.Formula_mono_iso_wt_15N 352.048258806
_Chem_comp.Formula_mono_iso_wt_13C_15N 357.096632718
_Chem_comp.Image_file_name standards/AMP/lit/3322.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/AMP/lit/3322.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
"Adenosine-5-monophosphoric acid" synonym bmst000022 1
"Adenosine 5'-phosphate" synonym bmst000022 1
Myoston synonym bmst000022 1
"AMP (nucleotide)" synonym bmst000022 1
"Adenosine, mono(dihydrogen phosphate) (ester)" synonym bmst000022 1
"5'-AMP" synonym bmst000022 1
"5'-Adenylic acid" synonym bmst000022 1
Phosphaden synonym bmst000022 1
A5MP synonym bmst000022 1
"Adenosine phosphate" synonym bmst000022 1
"ADENOSINE 5'-PHOSPHATE" synonym bmst000022 1
Monophosphadenine synonym bmst000022 1
Muskeladenylsaeure synonym bmst000022 1
"Muscle adenylic acid" synonym bmst000022 1
Adenylate synonym bmst000022 1
"Vitamin B8" synonym bmst000022 1
Lycedan synonym bmst000022 1
"Phosphate d'adenosine [INN-French]" synonym bmst000022 1
"Ergadenylic acid" synonym bmst000022 1
"Adenosine 5'-monophosphoric acid" synonym bmst000022 1
Adenovite synonym bmst000022 1
"Adenosine monophosphate" synonym bmst000022 1
"Adenylic acid (VAN)" synonym bmst000022 1
"Fosfato de adenosina [INN-Spanish]" synonym bmst000022 1
Phosaden synonym bmst000022 1
AMP synonym bmst000022 1
"Adenosini phosphas [INN-Latin]" synonym bmst000022 1
"5'-Adenosine monophosphate" synonym bmst000022 1
Cardiomone synonym bmst000022 1
"Adenosine 5'-(dihydrogen phosphate)" synonym bmst000022 1
"Adenosine phosphate [USAN:BAN:INN]" synonym bmst000022 1
"Adenosine 5'-phosphoric acid" synonym bmst000022 1
My-B-Den synonym bmst000022 1
"BRN 0054612" synonym bmst000022 1
"AMP (VAN)" synonym bmst000022 1
"Adenylic acid" synonym bmst000022 1
Phosphentaside synonym bmst000022 1
Muskeladenosin-phosphorsaeure synonym bmst000022 1
"Adenosine 5'-monophosphate" synonym bmst000022 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
"[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid" IUPAC bmst000022 1
"[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_TRADITIONAL bmst000022 1
"[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_CAS bmst000022 1
"[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_OPENEYE bmst000022 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O bmst000022 1
Canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O bmst000022 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
C1 C ? ? ? ? 2.0000 -0.7375 -1.911 -3.795 -1.916 bmst000022 1
C2 C ? ? ? ? 5.2619 -1.2375 -1.225 -1.017 1.376 bmst000022 1
C3 C ? ? ? ? 6.7523 2.4116 1.554 1.982 -0.217 bmst000022 1
C4 C ? ? ? ? 3.7321 -1.7375 -2.463 -2.302 0.228 bmst000022 1
C5 C ? ? ? ? 2.8660 -2.2375 -3.471 -3.086 -0.371 bmst000022 1
C6 C ? ? ? ? 3.7321 -0.7375 -1.201 -2.363 -0.369 bmst000022 1
C7 C ? ? ? ? 5.9423 1.8252 2.259 0.694 0.183 bmst000022 1
C8 C ? ? ? ? 4.9917 2.1358 2.714 -0.174 -1.010 bmst000022 1
C9 C ? ? ? ? 4.4025 1.3278 1.481 -1.062 -1.231 bmst000022 1
C10 C ? ? ? ? 4.9889 0.5178 1.040 -1.308 0.233 bmst000022 1
N11 N ? ? ? ? 2.8660 -3.2375 -4.744 -3.098 0.088 bmst000022 1
N12 N ? ? ? ? 2.0000 -1.7375 -3.164 -3.836 -1.448 bmst000022 1
N13 N ? ? ? ? 2.8660 -0.2375 -0.870 -3.094 -1.449 bmst000022 1
N14 N ? ? ? ? 4.6783 -2.0422 -2.461 -1.453 1.319 bmst000022 1
N15 N ? ? ? ? 4.6783 -0.4327 -0.406 -1.518 0.377 bmst000022 1
O16 O ? ? ? ? 4.6844 3.0874 3.796 -1.014 -0.652 bmst000022 1
O17 O ? ? ? ? 3.4025 1.3296 1.765 -2.206 -1.970 bmst000022 1
O18 O ? ? ? ? 9.2852 3.1760 0.539 4.599 2.417 bmst000022 1
O19 O ? ? ? ? 9.0615 1.7796 -0.793 3.956 0.295 bmst000022 1
O20 O ? ? ? ? 7.8888 3.3997 1.488 5.201 0.088 bmst000022 1
O21 O ? ? ? ? 5.9405 0.8252 1.383 -0.146 0.962 bmst000022 1
O22 O ? ? ? ? 7.6651 2.0032 1.255 2.714 0.990 bmst000022 1
P23 P ? ? ? ? 8.4752 2.5896 0.706 4.222 0.864 bmst000022 1
H24 H ? ? ? ? 1.4631 -0.4275 -1.713 -4.413 -2.789 bmst000022 1
H25 H ? ? ? ? 5.8819 -1.2375 -0.833 -0.322 2.104 bmst000022 1
H26 H ? ? ? ? 7.0999 2.9250 2.210 2.590 -0.852 bmst000022 1
H27 H ? ? ? ? 6.3070 2.8430 0.621 1.779 -0.751 bmst000022 1
H28 H ? ? ? ? 6.4942 1.5427 3.112 0.951 0.822 bmst000022 1
H29 H ? ? ? ? 5.4309 2.5735 2.947 0.423 -1.903 bmst000022 1
H30 H ? ? ? ? 4.1220 1.8807 0.704 -0.440 -1.709 bmst000022 1
H31 H ? ? ? ? 5.4266 0.0786 1.567 -2.182 0.635 bmst000022 1
H32 H ? ? ? ? 2.3291 -3.5475 -5.387 -3.774 -0.297 bmst000022 1
H33 H ? ? ? ? 3.4030 -3.5475 -4.959 -2.654 0.968 bmst000022 1
H34 H ? ? ? ? 5.1000 3.5475 4.584 -0.460 -0.539 bmst000022 1
H35 H ? ? ? ? 3.0935 1.8670 0.918 -2.706 -2.028 bmst000022 1
H36 H ? ? ? ? 9.8512 2.9228 0.112 3.892 2.929 bmst000022 1
H37 H ? ? ? ? 8.8084 1.2136 -1.091 4.724 -0.221 bmst000022 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 ? bmst000022 1
C2 C2 ? bmst000022 1
C3 C3 ? bmst000022 1
C4 C4 ? bmst000022 1
C5 C5 ? bmst000022 1
C6 C6 ? bmst000022 1
C7 C7 ? bmst000022 1
C8 C8 ? bmst000022 1
C9 C9 ? bmst000022 1
C10 C10 ? bmst000022 1
N11 N11 ? bmst000022 1
N12 N12 ? bmst000022 1
N13 N13 ? bmst000022 1
N14 N14 ? bmst000022 1
N15 N15 ? bmst000022 1
O16 O16 ? bmst000022 1
O17 O17 ? bmst000022 1
O18 O18 ? bmst000022 1
O19 O19 ? bmst000022 1
O20 O20 ? bmst000022 1
O21 O21 ? bmst000022 1
O22 O22 ? bmst000022 1
P23 P23 ? bmst000022 1
H24 H24 ? bmst000022 1
H25 H25 ? bmst000022 1
H26 H26 ? bmst000022 1
H27 H27 ? bmst000022 1
H28 H28 ? bmst000022 1
H29 H29 ? bmst000022 1
H30 H30 ? bmst000022 1
H31 H31 ? bmst000022 1
H32 H32 ? bmst000022 1
H33 H33 ? bmst000022 1
H34 H34 ? bmst000022 1
H35 H35 ? bmst000022 1
H36 H36 ? bmst000022 1
H37 H37 ? bmst000022 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 N12 ? bmst000022 1
2 covalent SING C1 N13 ? bmst000022 1
3 covalent SING C1 H24 ? bmst000022 1
4 covalent DOUB C2 N14 ? bmst000022 1
5 covalent SING C2 N15 ? bmst000022 1
6 covalent SING C2 H25 ? bmst000022 1
7 covalent SING C7 C3 ? bmst000022 1
8 covalent SING C3 O22 ? bmst000022 1
9 covalent SING C3 H26 ? bmst000022 1
10 covalent SING C3 H27 ? bmst000022 1
11 covalent DOUB C4 C5 ? bmst000022 1
12 covalent SING C4 C6 ? bmst000022 1
13 covalent SING C4 N14 ? bmst000022 1
14 covalent SING C5 N11 ? bmst000022 1
15 covalent SING C5 N12 ? bmst000022 1
16 covalent DOUB C6 N13 ? bmst000022 1
17 covalent SING C6 N15 ? bmst000022 1
18 covalent SING C7 C8 ? bmst000022 1
19 covalent SING C7 O21 ? bmst000022 1
20 covalent SING C7 H28 ? bmst000022 1
21 covalent SING C8 C9 ? bmst000022 1
22 covalent SING C8 O16 ? bmst000022 1
23 covalent SING C8 H29 ? bmst000022 1
24 covalent SING C9 C10 ? bmst000022 1
25 covalent SING C9 O17 ? bmst000022 1
26 covalent SING C9 H30 ? bmst000022 1
27 covalent SING C10 N15 ? bmst000022 1
28 covalent SING C10 O21 ? bmst000022 1
29 covalent SING C10 H31 ? bmst000022 1
30 covalent SING N11 H32 ? bmst000022 1
31 covalent SING N11 H33 ? bmst000022 1
32 covalent SING O16 H34 ? bmst000022 1
33 covalent SING O17 H35 ? bmst000022 1
34 covalent SING O18 P23 ? bmst000022 1
35 covalent SING O18 H36 ? bmst000022 1
36 covalent SING O19 P23 ? bmst000022 1
37 covalent SING O19 H37 ? bmst000022 1
38 covalent DOUB O20 P23 ? bmst000022 1
39 covalent SING O22 P23 ? bmst000022 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 148970 sid ? AMP ? "matching entry" ? bmst000022 1
no PubChem 6083 cid ? AMP ? "matching entry" ? bmst000022 1
no PubChem 3322 sid ? AMP ? "matching entry" ? bmst000022 1
no KEGG C00020 "compound ID" ? AMP ? "matching entry" ? bmst000022 1
no "CAS Registry" 162756-82-3 "registry number" ? AMP ? "matching entry" ? bmst000022 1
no "CAS Registry" 47286-65-7 "registry number" ? AMP ? "matching entry" ? bmst000022 1
no "CAS Registry" 47287-97-8 "registry number" ? AMP ? "matching entry" ? bmst000022 1
no "CAS Registry" 53624-78-5 "registry number" ? AMP ? "matching entry" ? bmst000022 1
no "CAS Registry" 61-19-8 "registry number" ? AMP ? "matching entry" ? bmst000022 1
no "CAS Registry" 67583-85-1 "registry number" ? AMP ? "matching entry" ? bmst000022 1
no CHEBI 16027 ? ? AMP ? "matching entry" ? bmst000022 1
no "Beilstein Handbook Reference" 4-26-00-03615 ? ? AMP ? "matching entry" ? bmst000022 1
no EINECS 200-500-0 ? ? AMP ? "matching entry" ? bmst000022 1
no NSC 20264 ? ? AMP ? "matching entry" ? bmst000022 1
no HSDB 3281 ? ? AMP ? "matching entry" ? bmst000022 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 bmst000022 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmst000022
_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 bmst000022 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"geometry optimization" bmst000022 1
"chemical shift calculation" bmst000022 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 bmst000022
_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 ? bmst000022 1
C 13 TMS "methyl carbons" ppm 0.00 na direct ? bmst000022 1
N 15 "ammonia pentamer" nitrogen ppm 0.00 na direct ? bmst000022 1
P 31 "phosphoric acid" phosphorus ppm 0.00 na direct ? bmst000022 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 bmst000022
_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 bmst000022 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 bmst000022
_Theoretical_chem_shift_list.ID 1
_Theoretical_chem_shift_list.Data_file_name AMP_3322.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 C1 C ? 159.171 ? AMP ? ? bmst000022 1
2 1 1 1 1 C2 C ? 145.545 ? AMP ? ? bmst000022 1
3 1 1 1 1 C3 C ? 70.309 ? AMP ? ? bmst000022 1
4 1 1 1 1 C4 C ? 126.005 ? AMP ? ? bmst000022 1
5 1 1 1 1 C5 C ? 160.490 ? AMP ? ? bmst000022 1
6 1 1 1 1 C6 C ? 154.967 ? AMP ? ? bmst000022 1
7 1 1 1 1 C7 C ? 95.605 ? AMP ? ? bmst000022 1
8 1 1 1 1 C8 C ? 81.224 ? AMP ? ? bmst000022 1
9 1 1 1 1 C9 C ? 85.451 ? AMP ? ? bmst000022 1
10 1 1 1 1 C10 C ? 101.038 ? AMP ? ? bmst000022 1
11 1 1 1 1 N11 N ? 86.381 ? AMP ? ? bmst000022 1
12 1 1 1 1 N12 N ? 257.030 ? AMP ? ? bmst000022 1
13 1 1 1 1 N13 N ? 232.874 ? AMP ? ? bmst000022 1
14 1 1 1 1 N14 N ? 263.218 ? AMP ? ? bmst000022 1
15 1 1 1 1 N15 N ? 179.929 ? AMP ? ? bmst000022 1
16 1 1 1 1 P23 P ? 0.985 ? AMP ? ? bmst000022 1
17 1 1 1 1 H24 H ? 9.910 ? AMP ? ? bmst000022 1
18 1 1 1 1 H25 H ? 9.155 ? AMP ? ? bmst000022 1
19 1 1 1 1 H26 H ? 4.978 ? AMP ? ? bmst000022 1
20 1 1 1 1 H27 H ? 4.730 ? AMP ? ? bmst000022 1
21 1 1 1 1 H28 H ? 5.339 ? AMP ? ? bmst000022 1
22 1 1 1 1 H29 H ? 5.047 ? AMP ? ? bmst000022 1
23 1 1 1 1 H30 H ? 5.176 ? AMP ? ? bmst000022 1
24 1 1 1 1 H31 H ? 7.215 ? AMP ? ? bmst000022 1
25 1 1 1 1 H32 H ? 5.553 ? AMP ? ? bmst000022 1
26 1 1 1 1 H33 H ? 6.331 ? AMP ? ? bmst000022 1
27 1 1 1 1 H34 H ? 0.600 ? AMP ? ? bmst000022 1
28 1 1 1 1 H35 H ? 7.031 ? AMP ? ? bmst000022 1
29 1 1 1 1 H36 H ? 4.089 ? AMP ? ? bmst000022 1
30 1 1 1 1 H37 H ? 3.660 ? AMP ? ? bmst000022 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 bmst000022
_Conformer_family_coord_set.ID 1
_Conformer_family_coord_set.File_name AMP_3322_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 bmst000022 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 -1.911 -3.795 -1.916 bmst000022 1
1 2 1 1 1 1 C2 1 1 C2 C -1.225 -1.017 1.376 bmst000022 1
1 3 1 1 1 1 C3 1 1 C3 C 1.554 1.982 -0.217 bmst000022 1
1 4 1 1 1 1 C4 1 1 C4 C -2.463 -2.302 0.228 bmst000022 1
1 5 1 1 1 1 C5 1 1 C5 C -3.471 -3.086 -0.371 bmst000022 1
1 6 1 1 1 1 C6 1 1 C6 C -1.201 -2.363 -0.369 bmst000022 1
1 7 1 1 1 1 C7 1 1 C7 C 2.259 0.694 0.183 bmst000022 1
1 8 1 1 1 1 C8 1 1 C8 C 2.714 -0.174 -1.010 bmst000022 1
1 9 1 1 1 1 C9 1 1 C9 C 1.481 -1.062 -1.231 bmst000022 1
1 10 1 1 1 1 C10 1 1 C10 C 1.040 -1.308 0.233 bmst000022 1
1 11 1 1 1 1 N11 1 1 N11 N -4.744 -3.098 0.088 bmst000022 1
1 12 1 1 1 1 N12 1 1 N12 N -3.164 -3.836 -1.448 bmst000022 1
1 13 1 1 1 1 N13 1 1 N13 N -0.870 -3.094 -1.449 bmst000022 1
1 14 1 1 1 1 N14 1 1 N14 N -2.461 -1.453 1.319 bmst000022 1
1 15 1 1 1 1 N15 1 1 N15 N -0.406 -1.518 0.377 bmst000022 1
1 16 1 1 1 1 O16 1 1 O16 O 3.796 -1.014 -0.652 bmst000022 1
1 17 1 1 1 1 O17 1 1 O17 O 1.765 -2.206 -1.970 bmst000022 1
1 18 1 1 1 1 O18 1 1 O18 O 0.539 4.599 2.417 bmst000022 1
1 19 1 1 1 1 O19 1 1 O19 O -0.793 3.956 0.295 bmst000022 1
1 20 1 1 1 1 O20 1 1 O20 O 1.488 5.201 0.088 bmst000022 1
1 21 1 1 1 1 O21 1 1 O21 O 1.383 -0.146 0.962 bmst000022 1
1 22 1 1 1 1 O22 1 1 O22 O 1.255 2.714 0.990 bmst000022 1
1 23 1 1 1 1 P23 1 1 P23 P 0.706 4.222 0.864 bmst000022 1
1 24 1 1 1 1 H24 1 1 H24 H -1.713 -4.413 -2.789 bmst000022 1
1 25 1 1 1 1 H25 1 1 H25 H -0.833 -0.322 2.104 bmst000022 1
1 26 1 1 1 1 H26 1 1 H26 H 2.210 2.590 -0.852 bmst000022 1
1 27 1 1 1 1 H27 1 1 H27 H 0.621 1.779 -0.751 bmst000022 1
1 28 1 1 1 1 H28 1 1 H28 H 3.112 0.951 0.822 bmst000022 1
1 29 1 1 1 1 H29 1 1 H29 H 2.947 0.423 -1.903 bmst000022 1
1 30 1 1 1 1 H30 1 1 H30 H 0.704 -0.440 -1.709 bmst000022 1
1 31 1 1 1 1 H31 1 1 H31 H 1.567 -2.182 0.635 bmst000022 1
1 32 1 1 1 1 H32 1 1 H32 H -5.387 -3.774 -0.297 bmst000022 1
1 33 1 1 1 1 H33 1 1 H33 H -4.959 -2.654 0.968 bmst000022 1
1 34 1 1 1 1 H34 1 1 H34 H 4.584 -0.460 -0.539 bmst000022 1
1 35 1 1 1 1 H35 1 1 H35 H 0.918 -2.706 -2.028 bmst000022 1
1 36 1 1 1 1 H36 1 1 H36 H 0.112 3.892 2.929 bmst000022 1
1 37 1 1 1 1 H37 1 1 H37 H -1.091 4.724 -0.221 bmst000022 1
stop_
save_