data_51987
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 51987
_Entry.Title
;
1H and 15N backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with fructose 1,6-bisphosphate
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-06-05
_Entry.Accession_date 2023-06-05
_Entry.Last_release_date 2023-06-05
_Entry.Original_release_date 2023-06-05
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Nicola Baxter . J. . 0009-0000-8292-7800 51987
2 Jonathan Waltho . P. . 0000-0002-7402-5492 51987
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 51987
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 196 51987
'1H chemical shifts' 196 51987
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 . . 2024-07-30 . original BMRB . 51987
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 27174
;
1H, 15N and 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase (cis K145-P146 peptide bond) in a MgII-bound complex with beta-glucose 1,6-bisphosphate
;
51987
BMRB 27920 '1H, 15N and 13C backbone resonance assignments of the P146A variant of beta-phosphoglucomutase in its substrate-free form' 51987
BMRB 51985
;
1H, 15N and 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase (cis K145-P146 peptide bond) in a Mg-bound complex with fructose 1,6-bisphosphate
;
51987
BMRB 51986
;
1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with fructose 1,6-bisphosphate and an additional Mg ion bound in the active site
;
51987
BMRB 51988
;
1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with beta-glucose 1,6-bisphosphate and an additional Mg ion bound in the active site
;
51987
BMRB 51989
;
1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (cis K145-A146 peptide bond) in a Mg-bound complex with beta-glucose 1,6-bisphosphate
;
51987
BMRB 51990
;
1H, 15N and 13C backbone resonance assignments of the D10N,P146A variant of beta-phosphoglucomutase (trans K145-A146 peptide bond) in a Mg-bound complex with beta-glucose 1,6-bisphosphate
;
51987
PDB 5OK1
;
Crystal structure of the D10N variant of beta-phosphoglucomutase from Lactococcus lactis trapped with native beta-glucose 1,6-bisphosphate intermediate to 1.9 A resolution
;
51987
PDB 6YDK 'Crystal structure of the P146A variant of beta-phosphoglucomutase from Lactococcus lactis in its substrate-free form' 51987
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 51987
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 39068257
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Peri active site catalysis of proline isomerisation is the molecular basis of allomorphy in beta-phosphoglucomutase
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Commun. Biol.'
_Citation.Journal_name_full 'Communications biology'
_Citation.Journal_volume 7
_Citation.Journal_issue 1
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 2399-3642
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 909
_Citation.Page_last 909
_Citation.Year 2024
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 F. Cruz-Navarrete . A. . . 51987 1
2 Nicola Baxter . J. . . 51987 1
3 Adam Flinders . J. . . 51987 1
4 Anamaria Buzoianu . . . . 51987 1
5 Matthew Cliff . J. . . 51987 1
6 Patrick Baker . J. . . 51987 1
7 Jonathan Waltho . P. . . 51987 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'Allomorphic control mechanism' 51987 1
'NMR spectroscopy' 51987 1
'Near-attack conformation' 51987 1
'Phosphoryl transfer enzyme' 51987 1
'Proline isomerisation' 51987 1
'X-ray crystallography' 51987 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 51987
_Assembly.ID 1
_Assembly.Name 'trans-A Mg-bound bPGM-D10N,P146A:F16BP complex'
_Assembly.BMRB_code .
_Assembly.Number_of_components 3
_Assembly.Organic_ligands 1
_Assembly.Metal_ions 1
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details 'The trans-A Mg-bound bPGM-D10N,P146A:F16BP complex has a trans K145-A146 peptide bond'
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_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 bPGM-D10N,P146A 1 $entity_1 . . yes native yes no . enzyme . 51987 1
2 F16BP 2 $entity_FBP . . no native no no . 'mimic of beta-glucose 1,6-bisphosphate' . 51987 1
3 Mg 3 $entity_MG . . no native no no . 'catalytic Mg2+ ion' . 51987 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
;
The trans-A Mg-bound bPGM-D10N,P146A:F16BP complex describes a near-attack conformation containing a bound cellular phosphorylating agent
;
51987 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 51987
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
MFKAVLFDLNGVITDTAEYH
FRAWKALAEEIGINGVDRQF
NEQLKGVSREDSLQKILDLA
DKKVSAEEFKELAKRKNDNY
VKMIQDVSPADVYPGILQLL
KDLRSNKIKIALASASKNGP
FLLERMNLTGYFDAIADPAE
VAASKAAPDIFIAAAHAVGV
APSESIGLEDSQAGIQAIKD
SGALPIGVGRPEDLGDDIVI
VPDTSHYTLEFLKEVWLQKQ
K
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq M1-F2-K3-A4-....-K221
_Entity.Polymer_author_seq_details M1-F2-K3-A4-....-K221
_Entity.Ambiguous_conformational_states yes
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 221
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation
;
D10N (residue assigned as the general acid-base)
P146A
;
_Entity.EC_number 'EC 5.4.2.6'
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
The trans-A Mg-bound bPGM-D10N,P146A:F16BP complex has a population of 28 % in the NMR sample and chemical shift assignments are described in this entry
The trans-A Mg-bound bPGM-D10N,P146A:F16BP:MgT complex has a population of 72 % in the NMR sample and is described in another entry
These complexes are in slow conformational exchange
;
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
;
Wild-type beta-phosphoglucomutase catalyses the reversible interconversion of beta-glucose 1-phosphate and glucose 6-phosphate via a beta-glucose 1,6-bisphosphate reaction intermediate
;
51987 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . MET . 51987 1
2 . PHE . 51987 1
3 . LYS . 51987 1
4 . ALA . 51987 1
5 . VAL . 51987 1
6 . LEU . 51987 1
7 . PHE . 51987 1
8 . ASP . 51987 1
9 . LEU . 51987 1
10 . ASN . 51987 1
11 . GLY . 51987 1
12 . VAL . 51987 1
13 . ILE . 51987 1
14 . THR . 51987 1
15 . ASP . 51987 1
16 . THR . 51987 1
17 . ALA . 51987 1
18 . GLU . 51987 1
19 . TYR . 51987 1
20 . HIS . 51987 1
21 . PHE . 51987 1
22 . ARG . 51987 1
23 . ALA . 51987 1
24 . TRP . 51987 1
25 . LYS . 51987 1
26 . ALA . 51987 1
27 . LEU . 51987 1
28 . ALA . 51987 1
29 . GLU . 51987 1
30 . GLU . 51987 1
31 . ILE . 51987 1
32 . GLY . 51987 1
33 . ILE . 51987 1
34 . ASN . 51987 1
35 . GLY . 51987 1
36 . VAL . 51987 1
37 . ASP . 51987 1
38 . ARG . 51987 1
39 . GLN . 51987 1
40 . PHE . 51987 1
41 . ASN . 51987 1
42 . GLU . 51987 1
43 . GLN . 51987 1
44 . LEU . 51987 1
45 . LYS . 51987 1
46 . GLY . 51987 1
47 . VAL . 51987 1
48 . SER . 51987 1
49 . ARG . 51987 1
50 . GLU . 51987 1
51 . ASP . 51987 1
52 . SER . 51987 1
53 . LEU . 51987 1
54 . GLN . 51987 1
55 . LYS . 51987 1
56 . ILE . 51987 1
57 . LEU . 51987 1
58 . ASP . 51987 1
59 . LEU . 51987 1
60 . ALA . 51987 1
61 . ASP . 51987 1
62 . LYS . 51987 1
63 . LYS . 51987 1
64 . VAL . 51987 1
65 . SER . 51987 1
66 . ALA . 51987 1
67 . GLU . 51987 1
68 . GLU . 51987 1
69 . PHE . 51987 1
70 . LYS . 51987 1
71 . GLU . 51987 1
72 . LEU . 51987 1
73 . ALA . 51987 1
74 . LYS . 51987 1
75 . ARG . 51987 1
76 . LYS . 51987 1
77 . ASN . 51987 1
78 . ASP . 51987 1
79 . ASN . 51987 1
80 . TYR . 51987 1
81 . VAL . 51987 1
82 . LYS . 51987 1
83 . MET . 51987 1
84 . ILE . 51987 1
85 . GLN . 51987 1
86 . ASP . 51987 1
87 . VAL . 51987 1
88 . SER . 51987 1
89 . PRO . 51987 1
90 . ALA . 51987 1
91 . ASP . 51987 1
92 . VAL . 51987 1
93 . TYR . 51987 1
94 . PRO . 51987 1
95 . GLY . 51987 1
96 . ILE . 51987 1
97 . LEU . 51987 1
98 . GLN . 51987 1
99 . LEU . 51987 1
100 . LEU . 51987 1
101 . LYS . 51987 1
102 . ASP . 51987 1
103 . LEU . 51987 1
104 . ARG . 51987 1
105 . SER . 51987 1
106 . ASN . 51987 1
107 . LYS . 51987 1
108 . ILE . 51987 1
109 . LYS . 51987 1
110 . ILE . 51987 1
111 . ALA . 51987 1
112 . LEU . 51987 1
113 . ALA . 51987 1
114 . SER . 51987 1
115 . ALA . 51987 1
116 . SER . 51987 1
117 . LYS . 51987 1
118 . ASN . 51987 1
119 . GLY . 51987 1
120 . PRO . 51987 1
121 . PHE . 51987 1
122 . LEU . 51987 1
123 . LEU . 51987 1
124 . GLU . 51987 1
125 . ARG . 51987 1
126 . MET . 51987 1
127 . ASN . 51987 1
128 . LEU . 51987 1
129 . THR . 51987 1
130 . GLY . 51987 1
131 . TYR . 51987 1
132 . PHE . 51987 1
133 . ASP . 51987 1
134 . ALA . 51987 1
135 . ILE . 51987 1
136 . ALA . 51987 1
137 . ASP . 51987 1
138 . PRO . 51987 1
139 . ALA . 51987 1
140 . GLU . 51987 1
141 . VAL . 51987 1
142 . ALA . 51987 1
143 . ALA . 51987 1
144 . SER . 51987 1
145 . LYS . 51987 1
146 . ALA . 51987 1
147 . ALA . 51987 1
148 . PRO . 51987 1
149 . ASP . 51987 1
150 . ILE . 51987 1
151 . PHE . 51987 1
152 . ILE . 51987 1
153 . ALA . 51987 1
154 . ALA . 51987 1
155 . ALA . 51987 1
156 . HIS . 51987 1
157 . ALA . 51987 1
158 . VAL . 51987 1
159 . GLY . 51987 1
160 . VAL . 51987 1
161 . ALA . 51987 1
162 . PRO . 51987 1
163 . SER . 51987 1
164 . GLU . 51987 1
165 . SER . 51987 1
166 . ILE . 51987 1
167 . GLY . 51987 1
168 . LEU . 51987 1
169 . GLU . 51987 1
170 . ASP . 51987 1
171 . SER . 51987 1
172 . GLN . 51987 1
173 . ALA . 51987 1
174 . GLY . 51987 1
175 . ILE . 51987 1
176 . GLN . 51987 1
177 . ALA . 51987 1
178 . ILE . 51987 1
179 . LYS . 51987 1
180 . ASP . 51987 1
181 . SER . 51987 1
182 . GLY . 51987 1
183 . ALA . 51987 1
184 . LEU . 51987 1
185 . PRO . 51987 1
186 . ILE . 51987 1
187 . GLY . 51987 1
188 . VAL . 51987 1
189 . GLY . 51987 1
190 . ARG . 51987 1
191 . PRO . 51987 1
192 . GLU . 51987 1
193 . ASP . 51987 1
194 . LEU . 51987 1
195 . GLY . 51987 1
196 . ASP . 51987 1
197 . ASP . 51987 1
198 . ILE . 51987 1
199 . VAL . 51987 1
200 . ILE . 51987 1
201 . VAL . 51987 1
202 . PRO . 51987 1
203 . ASP . 51987 1
204 . THR . 51987 1
205 . SER . 51987 1
206 . HIS . 51987 1
207 . TYR . 51987 1
208 . THR . 51987 1
209 . LEU . 51987 1
210 . GLU . 51987 1
211 . PHE . 51987 1
212 . LEU . 51987 1
213 . LYS . 51987 1
214 . GLU . 51987 1
215 . VAL . 51987 1
216 . TRP . 51987 1
217 . LEU . 51987 1
218 . GLN . 51987 1
219 . LYS . 51987 1
220 . GLN . 51987 1
221 . LYS . 51987 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. MET 1 1 51987 1
. PHE 2 2 51987 1
. LYS 3 3 51987 1
. ALA 4 4 51987 1
. VAL 5 5 51987 1
. LEU 6 6 51987 1
. PHE 7 7 51987 1
. ASP 8 8 51987 1
. LEU 9 9 51987 1
. ASN 10 10 51987 1
. GLY 11 11 51987 1
. VAL 12 12 51987 1
. ILE 13 13 51987 1
. THR 14 14 51987 1
. ASP 15 15 51987 1
. THR 16 16 51987 1
. ALA 17 17 51987 1
. GLU 18 18 51987 1
. TYR 19 19 51987 1
. HIS 20 20 51987 1
. PHE 21 21 51987 1
. ARG 22 22 51987 1
. ALA 23 23 51987 1
. TRP 24 24 51987 1
. LYS 25 25 51987 1
. ALA 26 26 51987 1
. LEU 27 27 51987 1
. ALA 28 28 51987 1
. GLU 29 29 51987 1
. GLU 30 30 51987 1
. ILE 31 31 51987 1
. GLY 32 32 51987 1
. ILE 33 33 51987 1
. ASN 34 34 51987 1
. GLY 35 35 51987 1
. VAL 36 36 51987 1
. ASP 37 37 51987 1
. ARG 38 38 51987 1
. GLN 39 39 51987 1
. PHE 40 40 51987 1
. ASN 41 41 51987 1
. GLU 42 42 51987 1
. GLN 43 43 51987 1
. LEU 44 44 51987 1
. LYS 45 45 51987 1
. GLY 46 46 51987 1
. VAL 47 47 51987 1
. SER 48 48 51987 1
. ARG 49 49 51987 1
. GLU 50 50 51987 1
. ASP 51 51 51987 1
. SER 52 52 51987 1
. LEU 53 53 51987 1
. GLN 54 54 51987 1
. LYS 55 55 51987 1
. ILE 56 56 51987 1
. LEU 57 57 51987 1
. ASP 58 58 51987 1
. LEU 59 59 51987 1
. ALA 60 60 51987 1
. ASP 61 61 51987 1
. LYS 62 62 51987 1
. LYS 63 63 51987 1
. VAL 64 64 51987 1
. SER 65 65 51987 1
. ALA 66 66 51987 1
. GLU 67 67 51987 1
. GLU 68 68 51987 1
. PHE 69 69 51987 1
. LYS 70 70 51987 1
. GLU 71 71 51987 1
. LEU 72 72 51987 1
. ALA 73 73 51987 1
. LYS 74 74 51987 1
. ARG 75 75 51987 1
. LYS 76 76 51987 1
. ASN 77 77 51987 1
. ASP 78 78 51987 1
. ASN 79 79 51987 1
. TYR 80 80 51987 1
. VAL 81 81 51987 1
. LYS 82 82 51987 1
. MET 83 83 51987 1
. ILE 84 84 51987 1
. GLN 85 85 51987 1
. ASP 86 86 51987 1
. VAL 87 87 51987 1
. SER 88 88 51987 1
. PRO 89 89 51987 1
. ALA 90 90 51987 1
. ASP 91 91 51987 1
. VAL 92 92 51987 1
. TYR 93 93 51987 1
. PRO 94 94 51987 1
. GLY 95 95 51987 1
. ILE 96 96 51987 1
. LEU 97 97 51987 1
. GLN 98 98 51987 1
. LEU 99 99 51987 1
. LEU 100 100 51987 1
. LYS 101 101 51987 1
. ASP 102 102 51987 1
. LEU 103 103 51987 1
. ARG 104 104 51987 1
. SER 105 105 51987 1
. ASN 106 106 51987 1
. LYS 107 107 51987 1
. ILE 108 108 51987 1
. LYS 109 109 51987 1
. ILE 110 110 51987 1
. ALA 111 111 51987 1
. LEU 112 112 51987 1
. ALA 113 113 51987 1
. SER 114 114 51987 1
. ALA 115 115 51987 1
. SER 116 116 51987 1
. LYS 117 117 51987 1
. ASN 118 118 51987 1
. GLY 119 119 51987 1
. PRO 120 120 51987 1
. PHE 121 121 51987 1
. LEU 122 122 51987 1
. LEU 123 123 51987 1
. GLU 124 124 51987 1
. ARG 125 125 51987 1
. MET 126 126 51987 1
. ASN 127 127 51987 1
. LEU 128 128 51987 1
. THR 129 129 51987 1
. GLY 130 130 51987 1
. TYR 131 131 51987 1
. PHE 132 132 51987 1
. ASP 133 133 51987 1
. ALA 134 134 51987 1
. ILE 135 135 51987 1
. ALA 136 136 51987 1
. ASP 137 137 51987 1
. PRO 138 138 51987 1
. ALA 139 139 51987 1
. GLU 140 140 51987 1
. VAL 141 141 51987 1
. ALA 142 142 51987 1
. ALA 143 143 51987 1
. SER 144 144 51987 1
. LYS 145 145 51987 1
. ALA 146 146 51987 1
. ALA 147 147 51987 1
. PRO 148 148 51987 1
. ASP 149 149 51987 1
. ILE 150 150 51987 1
. PHE 151 151 51987 1
. ILE 152 152 51987 1
. ALA 153 153 51987 1
. ALA 154 154 51987 1
. ALA 155 155 51987 1
. HIS 156 156 51987 1
. ALA 157 157 51987 1
. VAL 158 158 51987 1
. GLY 159 159 51987 1
. VAL 160 160 51987 1
. ALA 161 161 51987 1
. PRO 162 162 51987 1
. SER 163 163 51987 1
. GLU 164 164 51987 1
. SER 165 165 51987 1
. ILE 166 166 51987 1
. GLY 167 167 51987 1
. LEU 168 168 51987 1
. GLU 169 169 51987 1
. ASP 170 170 51987 1
. SER 171 171 51987 1
. GLN 172 172 51987 1
. ALA 173 173 51987 1
. GLY 174 174 51987 1
. ILE 175 175 51987 1
. GLN 176 176 51987 1
. ALA 177 177 51987 1
. ILE 178 178 51987 1
. LYS 179 179 51987 1
. ASP 180 180 51987 1
. SER 181 181 51987 1
. GLY 182 182 51987 1
. ALA 183 183 51987 1
. LEU 184 184 51987 1
. PRO 185 185 51987 1
. ILE 186 186 51987 1
. GLY 187 187 51987 1
. VAL 188 188 51987 1
. GLY 189 189 51987 1
. ARG 190 190 51987 1
. PRO 191 191 51987 1
. GLU 192 192 51987 1
. ASP 193 193 51987 1
. LEU 194 194 51987 1
. GLY 195 195 51987 1
. ASP 196 196 51987 1
. ASP 197 197 51987 1
. ILE 198 198 51987 1
. VAL 199 199 51987 1
. ILE 200 200 51987 1
. VAL 201 201 51987 1
. PRO 202 202 51987 1
. ASP 203 203 51987 1
. THR 204 204 51987 1
. SER 205 205 51987 1
. HIS 206 206 51987 1
. TYR 207 207 51987 1
. THR 208 208 51987 1
. LEU 209 209 51987 1
. GLU 210 210 51987 1
. PHE 211 211 51987 1
. LEU 212 212 51987 1
. LYS 213 213 51987 1
. GLU 214 214 51987 1
. VAL 215 215 51987 1
. TRP 216 216 51987 1
. LEU 217 217 51987 1
. GLN 218 218 51987 1
. LYS 219 219 51987 1
. GLN 220 220 51987 1
. LYS 221 221 51987 1
stop_
save_
save_entity_FBP
_Entity.Sf_category entity
_Entity.Sf_framecode entity_FBP
_Entity.Entry_ID 51987
_Entity.ID 2
_Entity.BMRB_code FBP
_Entity.Name entity_FBP
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID FBP
_Entity.Nonpolymer_comp_label $chem_comp_FBP
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components 1
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 340.116
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
BETA-FRUCTOSE-1,6-DIPHOSPHATE BMRB 51987 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
BETA-FRUCTOSE-1,6-DIPHOSPHATE BMRB 51987 2
FBP 'Three letter code' 51987 2
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 FBP $chem_comp_FBP 51987 2
stop_
save_
save_entity_MG
_Entity.Sf_category entity
_Entity.Sf_framecode entity_MG
_Entity.Entry_ID 51987
_Entity.ID 3
_Entity.BMRB_code MG
_Entity.Name entity_MG
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID MG
_Entity.Nonpolymer_comp_label $chem_comp_MG
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components 1
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 3
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 24.305
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'MAGNESIUM ION' BMRB 51987 3
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'MAGNESIUM ION' BMRB 51987 3
MG 'Three letter code' 51987 3
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 MG $chem_comp_MG 51987 3
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 51987
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 1358 organism . 'Lactococcus lactis' 'Lactococcus lactis' . . Bacteria . Lactococcus lactis 'subsp. lactis Il1403' . . . . . . . . . . pgmB . 51987 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 51987
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli BL21(DE3)' . . plasmid . . pET-22b(+) . . . 51987 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_FBP
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_FBP
_Chem_comp.Entry_ID 51987
_Chem_comp.ID FBP
_Chem_comp.Provenance PDB
_Chem_comp.Name BETA-FRUCTOSE-1,6-DIPHOSPHATE
_Chem_comp.Type SACCHARIDE
_Chem_comp.BMRB_code FBP
_Chem_comp.PDB_code FBP
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces BFP
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code FBP
_Chem_comp.Number_atoms_all 34
_Chem_comp.Number_atoms_nh 20
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code
;
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
;
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_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.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms FRUCTOSE-1,6-BISPHOSPHATE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H14 O12 P2'
_Chem_comp.Formula_weight 340.116
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1A5Z
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 51987 FBP
C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51987 FBP
;
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
;
InChI InChI 1.03 51987 FBP
O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O SMILES ACDLabs 10.04 51987 FBP
O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 51987 FBP
O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O SMILES CACTVS 3.341 51987 FBP
RNBGYGVWRKECFJ-ARQDHWQXSA-N InChIKey InChI 1.03 51987 FBP
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
1,6-di-O-phosphono-beta-D-fructofuranose 'SYSTEMATIC NAME' ACDLabs 10.04 51987 FBP
'[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51987 FBP
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_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_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
P1 P1 P1 P1 . P . . N 0 . . . 1 N N . . . . 99.925 . 23.147 . 35.799 . -1.337 0.220 3.937 1 . 51987 FBP
O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 100.069 . 22.491 . 34.416 . -1.479 1.676 3.719 2 . 51987 FBP
O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 99.164 . 22.339 . 36.736 . -2.773 -0.411 4.298 3 . 51987 FBP
O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 99.436 . 24.517 . 35.475 . -0.315 -0.043 5.153 4 . 51987 FBP
O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 101.330 . 23.234 . 36.357 . -0.768 -0.470 2.599 5 . 51987 FBP
C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 102.372 . 23.619 . 35.433 . 0.501 0.129 2.333 6 . 51987 FBP
C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 103.602 . 23.761 . 36.271 . 1.099 -0.485 1.066 7 . 51987 FBP
O2 O2 O2 O2 . O . . N 0 . . . 1 N Y . . . . 103.276 . 24.731 . 37.201 . 1.251 -1.896 1.237 8 . 51987 FBP
C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . 104.860 . 24.229 . 35.485 . 2.472 0.156 0.771 9 . 51987 FBP
O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 104.641 . 25.561 . 34.956 . 3.538 -0.695 1.194 10 . 51987 FBP
C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 105.927 . 24.042 . 36.590 . 2.450 0.284 -0.776 11 . 51987 FBP
O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 107.308 . 24.188 . 36.165 . 3.263 1.375 -1.214 12 . 51987 FBP
C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 105.502 . 22.627 . 37.184 . 0.948 0.572 -1.027 13 . 51987 FBP
O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 104.024 . 22.526 . 36.940 . 0.247 -0.220 -0.054 14 . 51987 FBP
C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 105.781 . 22.568 . 38.676 . 0.551 0.147 -2.442 15 . 51987 FBP
O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 105.415 . 21.296 . 39.390 . -0.849 0.361 -2.628 16 . 51987 FBP
P2 P2 P2 P2 . P . . N 0 . . . 1 N N . . . . 106.213 . 20.006 . 39.458 . -1.195 -0.103 -4.130 17 . 51987 FBP
O4P O4P O4P O4P . O . . N 0 . . . 1 N N . . . . 107.448 . 20.270 . 38.657 . -0.856 -1.534 -4.294 18 . 51987 FBP
O5P O5P O5P O5P . O . . N 0 . . . 1 N N . . . . 105.202 . 19.056 . 38.878 . -2.766 0.111 -4.410 19 . 51987 FBP
O6P O6P O6P O6P . O . . N 0 . . . 1 N N . . . . 106.582 . 19.621 . 40.837 . -0.339 0.773 -5.174 20 . 51987 FBP
HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 99.075 . 22.744 . 37.590 . -3.078 0.028 5.104 21 . 51987 FBP
HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 99.347 . 24.922 . 36.329 . -0.251 -1.002 5.262 22 . 51987 FBP
H11 H11 H11 1H1 . H . . N 0 . . . 1 N N . . . . 102.491 . 22.921 . 34.571 . 1.170 -0.049 3.174 23 . 51987 FBP
H12 H12 H12 2H1 . H . . N 0 . . . 1 N N . . . . 102.128 . 24.525 . 34.831 . 0.373 1.202 2.190 24 . 51987 FBP
HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 104.057 . 24.821 . 37.733 . 0.370 -2.251 1.418 25 . 51987 FBP
H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 105.154 . 23.688 . 34.555 . 2.551 1.136 1.240 26 . 51987 FBP
HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 105.409 . 25.846 . 34.475 . 4.361 -0.280 0.902 27 . 51987 FBP
H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 105.933 . 24.850 . 37.357 . 2.756 -0.646 -1.252 28 . 51987 FBP
HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N N . . . . 107.963 . 24.073 . 36.843 . 4.175 1.156 -0.979 29 . 51987 FBP
H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 106.070 . 21.793 . 36.708 . 0.736 1.630 -0.876 30 . 51987 FBP
H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 106.854 . 22.803 . 38.863 . 1.108 0.739 -3.168 31 . 51987 FBP
H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 105.289 . 23.432 . 39.180 . 0.779 -0.908 -2.582 32 . 51987 FBP
HOP5 HOP5 HOP5 5HOP . H . . N 0 . . . 0 N N . . . . 105.701 . 18.248 . 38.920 . -2.930 -0.178 -5.318 33 . 51987 FBP
HOP6 HOP6 HOP6 6HOP . H . . N 0 . . . 0 N N . . . . 107.081 . 18.813 . 40.879 . -0.589 1.697 -5.035 34 . 51987 FBP
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.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB P1 O1P N N 1 . 51987 FBP
2 . SING P1 O2P N N 2 . 51987 FBP
3 . SING P1 O3P N N 3 . 51987 FBP
4 . SING P1 O1 N N 4 . 51987 FBP
5 . SING O2P HOP2 N N 5 . 51987 FBP
6 . SING O3P HOP3 N N 6 . 51987 FBP
7 . SING O1 C1 N N 7 . 51987 FBP
8 . SING C1 C2 N N 8 . 51987 FBP
9 . SING C1 H11 N N 9 . 51987 FBP
10 . SING C1 H12 N N 10 . 51987 FBP
11 . SING C2 O2 N N 11 . 51987 FBP
12 . SING C2 C3 N N 12 . 51987 FBP
13 . SING C2 O5 N N 13 . 51987 FBP
14 . SING O2 HO2 N N 14 . 51987 FBP
15 . SING C3 O3 N N 15 . 51987 FBP
16 . SING C3 C4 N N 16 . 51987 FBP
17 . SING C3 H3 N N 17 . 51987 FBP
18 . SING O3 HO3 N N 18 . 51987 FBP
19 . SING C4 O4 N N 19 . 51987 FBP
20 . SING C4 C5 N N 20 . 51987 FBP
21 . SING C4 H4 N N 21 . 51987 FBP
22 . SING O4 HO4 N N 22 . 51987 FBP
23 . SING C5 O5 N N 23 . 51987 FBP
24 . SING C5 C6 N N 24 . 51987 FBP
25 . SING C5 H5 N N 25 . 51987 FBP
26 . SING C6 O6 N N 26 . 51987 FBP
27 . SING C6 H61 N N 27 . 51987 FBP
28 . SING C6 H62 N N 28 . 51987 FBP
29 . SING O6 P2 N N 29 . 51987 FBP
30 . DOUB P2 O4P N N 30 . 51987 FBP
31 . SING P2 O5P N N 31 . 51987 FBP
32 . SING P2 O6P N N 32 . 51987 FBP
33 . SING O5P HOP5 N N 33 . 51987 FBP
34 . SING O6P HOP6 N N 34 . 51987 FBP
stop_
save_
save_chem_comp_MG
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_MG
_Chem_comp.Entry_ID 51987
_Chem_comp.ID MG
_Chem_comp.Provenance PDB
_Chem_comp.Name 'MAGNESIUM ION'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code MG
_Chem_comp.PDB_code MG
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code MG
_Chem_comp.Number_atoms_all 1
_Chem_comp.Number_atoms_nh 1
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/Mg/q+2
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_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.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 2
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula Mg
_Chem_comp.Formula_weight 24.305
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site PDBJ
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1S/Mg/q+2 InChI InChI 1.03 51987 MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 51987 MG
[Mg++] SMILES CACTVS 3.341 51987 MG
[Mg++] SMILES_CANONICAL CACTVS 3.341 51987 MG
[Mg+2] SMILES ACDLabs 10.04 51987 MG
[Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 51987 MG
[Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51987 MG
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 51987 MG
'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51987 MG
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_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_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51987 MG
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 51987
_Sample.ID 1
_Sample.Name '2H 13C 15N sample'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 beta-phosphoglucomutase '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.33 . . mM . . . . 51987 1
2 'fructose 1,6-bisphosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51987 1
3 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51987 1
4 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 51987 1
5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 51987 1
6 TSP d4 . . . . . . 1 . . mM . . . . 51987 1
7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51987 1
8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51987 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 51987
_Sample.ID 2
_Sample.Name '15N sample'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 beta-phosphoglucomutase '[U-99% 15N]' . . 1 $entity_1 . . 0.33 . . mM . . . . 51987 2
2 'fructose 1,6-bisphosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51987 2
3 'magnesium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51987 2
4 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 51987 2
5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 51987 2
6 TSP d4 . . . . . . 1 . . mM . . . . 51987 2
7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51987 2
8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51987 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 51987
_Sample_condition_list.ID 1
_Sample_condition_list.Name 'standard conditions'
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.2 . pH 51987 1
pressure 1 . atm 51987 1
temperature 298 . K 51987 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 51987
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version 4
_Software.DOI .
_Software.Details Bruker
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 51987 1
processing . 51987 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 51987
_Software.ID 2
_Software.Type .
_Software.Name FELIX
_Software.Version 2007
_Software.DOI .
_Software.Details 'FELIX NMR Inc.'
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 51987 2
'data analysis' . 51987 2
'peak picking' . 51987 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 51987
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'mag6 spectrometer'
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 51987
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
2 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
3 '2D 1H-15N TROSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
4 '3D HN(CA)CO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
5 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
6 '3D HNCACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
7 '3D HN(CO)CACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
8 '3D (H)N(COCA)NNH' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
9 '3D H(NCOCA)NNH' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51987 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Experiment_name
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Content
_Experiment_file.Directory_path
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
2 '2D 1H-15N TROSY' bpgm_trans_a_d10np146a_fbp_time_domain_data.zip . 'NMR experiment directory' . 6004_trosy 51987 1
4 '3D HN(CA)CO' bpgm_trans_a_d10np146a_fbp_time_domain_data.zip . 'NMR experiment directory' . 6010_hncaco 51987 1
5 '3D HNCO' bpgm_trans_a_d10np146a_fbp_time_domain_data.zip . 'NMR experiment directory' . 6013_hnco 51987 1
6 '3D HNCACB' bpgm_trans_a_d10np146a_fbp_time_domain_data.zip . 'NMR experiment directory' . 6016_hncacb 51987 1
7 '3D HN(CO)CACB' bpgm_trans_a_d10np146a_fbp_time_domain_data.zip . 'NMR experiment directory' . 6019_hncocacb 51987 1
8 '3D (H)N(COCA)NNH' bpgm_trans_a_d10np146a_fbp_time_domain_data.zip . 'NMR experiment directory' . 6022_(h)n(coca)nnh 51987 1
9 '3D H(NCOCA)NNH' bpgm_trans_a_d10np146a_fbp_time_domain_data.zip . 'NMR experiment directory' . 6025_h(ncoca)nnh 51987 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 51987
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name 'standard referencing'
_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.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_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.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51987 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51987 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51987 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 51987
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'chemical shifts'
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.005
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err 0.050
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
2 '2D 1H-15N TROSY' . . . 51987 1
4 '3D HN(CA)CO' . . . 51987 1
5 '3D HNCO' . . . 51987 1
6 '3D HNCACB' . . . 51987 1
7 '3D HN(CO)CACB' . . . 51987 1
stop_
loop_
_Systematic_chem_shift_offset.Type
_Systematic_chem_shift_offset.Atom_type
_Systematic_chem_shift_offset.Atom_isotope_number
_Systematic_chem_shift_offset.Val
_Systematic_chem_shift_offset.Val_err
_Systematic_chem_shift_offset.Entry_ID
_Systematic_chem_shift_offset.Assigned_chem_shift_list_ID
'TROSY offset' 'amide protons' . . . 51987 1
'TROSY offset' 'amide nitrogens' . . . 51987 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $software_2 . . 51987 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 3 3 LYS H H 1 8.790 0.005 . 1 . . . . . 3 LYS HN . 51987 1
2 . 1 . 1 3 3 LYS N N 15 116.203 0.050 . 1 . . . . . 3 LYS N . 51987 1
3 . 1 . 1 4 4 ALA H H 1 7.685 0.005 . 1 . . . . . 4 ALA HN . 51987 1
4 . 1 . 1 4 4 ALA N N 15 121.067 0.050 . 1 . . . . . 4 ALA N . 51987 1
5 . 1 . 1 5 5 VAL H H 1 8.693 0.005 . 1 . . . . . 5 VAL HN . 51987 1
6 . 1 . 1 5 5 VAL N N 15 119.915 0.050 . 1 . . . . . 5 VAL N . 51987 1
7 . 1 . 1 6 6 LEU H H 1 9.341 0.005 . 1 . . . . . 6 LEU HN . 51987 1
8 . 1 . 1 6 6 LEU N N 15 126.278 0.050 . 1 . . . . . 6 LEU N . 51987 1
9 . 1 . 1 7 7 PHE H H 1 9.560 0.005 . 1 . . . . . 7 PHE HN . 51987 1
10 . 1 . 1 7 7 PHE N N 15 122.475 0.050 . 1 . . . . . 7 PHE N . 51987 1
11 . 1 . 1 10 10 ASN H H 1 10.434 0.005 . 1 . . . . . 10 ASN HN . 51987 1
12 . 1 . 1 10 10 ASN N N 15 124.655 0.050 . 1 . . . . . 10 ASN N . 51987 1
13 . 1 . 1 11 11 GLY H H 1 10.056 0.005 . 1 . . . . . 11 GLY HN . 51987 1
14 . 1 . 1 11 11 GLY N N 15 114.974 0.050 . 1 . . . . . 11 GLY N . 51987 1
15 . 1 . 1 12 12 VAL H H 1 7.708 0.005 . 1 . . . . . 12 VAL HN . 51987 1
16 . 1 . 1 12 12 VAL N N 15 118.161 0.050 . 1 . . . . . 12 VAL N . 51987 1
17 . 1 . 1 13 13 ILE H H 1 8.215 0.005 . 1 . . . . . 13 ILE HN . 51987 1
18 . 1 . 1 13 13 ILE N N 15 116.731 0.050 . 1 . . . . . 13 ILE N . 51987 1
19 . 1 . 1 14 14 THR H H 1 7.528 0.005 . 1 . . . . . 14 THR HN . 51987 1
20 . 1 . 1 14 14 THR N N 15 109.782 0.050 . 1 . . . . . 14 THR N . 51987 1
21 . 1 . 1 15 15 ASP H H 1 8.080 0.005 . 1 . . . . . 15 ASP HN . 51987 1
22 . 1 . 1 15 15 ASP N N 15 119.368 0.050 . 1 . . . . . 15 ASP N . 51987 1
23 . 1 . 1 16 16 THR H H 1 8.803 0.005 . 1 . . . . . 16 THR HN . 51987 1
24 . 1 . 1 16 16 THR N N 15 117.160 0.050 . 1 . . . . . 16 THR N . 51987 1
25 . 1 . 1 17 17 ALA H H 1 8.737 0.005 . 1 . . . . . 17 ALA HN . 51987 1
26 . 1 . 1 17 17 ALA N N 15 129.029 0.050 . 1 . . . . . 17 ALA N . 51987 1
27 . 1 . 1 18 18 GLU H H 1 9.106 0.005 . 1 . . . . . 18 GLU HN . 51987 1
28 . 1 . 1 18 18 GLU N N 15 118.646 0.050 . 1 . . . . . 18 GLU N . 51987 1
29 . 1 . 1 19 19 TYR H H 1 7.383 0.005 . 1 . . . . . 19 TYR HN . 51987 1
30 . 1 . 1 19 19 TYR N N 15 118.038 0.050 . 1 . . . . . 19 TYR N . 51987 1
31 . 1 . 1 20 20 HIS H H 1 8.143 0.005 . 1 . . . . . 20 HIS HN . 51987 1
32 . 1 . 1 20 20 HIS N N 15 119.400 0.050 . 1 . . . . . 20 HIS N . 51987 1
33 . 1 . 1 21 21 PHE H H 1 8.767 0.005 . 1 . . . . . 21 PHE HN . 51987 1
34 . 1 . 1 21 21 PHE N N 15 118.444 0.050 . 1 . . . . . 21 PHE N . 51987 1
35 . 1 . 1 22 22 ARG H H 1 8.350 0.005 . 1 . . . . . 22 ARG HN . 51987 1
36 . 1 . 1 22 22 ARG N N 15 117.725 0.050 . 1 . . . . . 22 ARG N . 51987 1
37 . 1 . 1 23 23 ALA H H 1 8.327 0.005 . 1 . . . . . 23 ALA HN . 51987 1
38 . 1 . 1 23 23 ALA N N 15 122.726 0.050 . 1 . . . . . 23 ALA N . 51987 1
39 . 1 . 1 24 24 TRP H H 1 9.000 0.005 . 1 . . . . . 24 TRP HN . 51987 1
40 . 1 . 1 24 24 TRP N N 15 121.735 0.050 . 1 . . . . . 24 TRP N . 51987 1
41 . 1 . 1 25 25 LYS H H 1 8.961 0.005 . 1 . . . . . 25 LYS HN . 51987 1
42 . 1 . 1 25 25 LYS N N 15 120.581 0.050 . 1 . . . . . 25 LYS N . 51987 1
43 . 1 . 1 26 26 ALA H H 1 7.770 0.005 . 1 . . . . . 26 ALA HN . 51987 1
44 . 1 . 1 26 26 ALA N N 15 119.747 0.050 . 1 . . . . . 26 ALA N . 51987 1
45 . 1 . 1 27 27 LEU H H 1 7.568 0.005 . 1 . . . . . 27 LEU HN . 51987 1
46 . 1 . 1 27 27 LEU N N 15 120.359 0.050 . 1 . . . . . 27 LEU N . 51987 1
47 . 1 . 1 28 28 ALA H H 1 8.652 0.005 . 1 . . . . . 28 ALA HN . 51987 1
48 . 1 . 1 28 28 ALA N N 15 120.897 0.050 . 1 . . . . . 28 ALA N . 51987 1
49 . 1 . 1 29 29 GLU H H 1 8.388 0.005 . 1 . . . . . 29 GLU HN . 51987 1
50 . 1 . 1 29 29 GLU N N 15 116.761 0.050 . 1 . . . . . 29 GLU N . 51987 1
51 . 1 . 1 30 30 GLU H H 1 7.859 0.005 . 1 . . . . . 30 GLU HN . 51987 1
52 . 1 . 1 30 30 GLU N N 15 121.287 0.050 . 1 . . . . . 30 GLU N . 51987 1
53 . 1 . 1 31 31 ILE H H 1 7.664 0.005 . 1 . . . . . 31 ILE HN . 51987 1
54 . 1 . 1 31 31 ILE N N 15 111.551 0.050 . 1 . . . . . 31 ILE N . 51987 1
55 . 1 . 1 32 32 GLY H H 1 7.595 0.005 . 1 . . . . . 32 GLY HN . 51987 1
56 . 1 . 1 32 32 GLY N N 15 109.794 0.050 . 1 . . . . . 32 GLY N . 51987 1
57 . 1 . 1 33 33 ILE H H 1 8.325 0.005 . 1 . . . . . 33 ILE HN . 51987 1
58 . 1 . 1 33 33 ILE N N 15 122.894 0.050 . 1 . . . . . 33 ILE N . 51987 1
59 . 1 . 1 34 34 ASN H H 1 8.572 0.005 . 1 . . . . . 34 ASN HN . 51987 1
60 . 1 . 1 34 34 ASN N N 15 126.522 0.050 . 1 . . . . . 34 ASN N . 51987 1
61 . 1 . 1 35 35 GLY H H 1 7.915 0.005 . 1 . . . . . 35 GLY HN . 51987 1
62 . 1 . 1 35 35 GLY N N 15 107.064 0.050 . 1 . . . . . 35 GLY N . 51987 1
63 . 1 . 1 36 36 VAL H H 1 8.552 0.005 . 1 . . . . . 36 VAL HN . 51987 1
64 . 1 . 1 36 36 VAL N N 15 122.929 0.050 . 1 . . . . . 36 VAL N . 51987 1
65 . 1 . 1 37 37 ASP H H 1 7.474 0.005 . 1 . . . . . 37 ASP HN . 51987 1
66 . 1 . 1 37 37 ASP N N 15 126.977 0.050 . 1 . . . . . 37 ASP N . 51987 1
67 . 1 . 1 38 38 ARG H H 1 8.389 0.005 . 1 . . . . . 38 ARG HN . 51987 1
68 . 1 . 1 38 38 ARG N N 15 119.193 0.050 . 1 . . . . . 38 ARG N . 51987 1
69 . 1 . 1 39 39 GLN H H 1 7.977 0.005 . 1 . . . . . 39 GLN HN . 51987 1
70 . 1 . 1 39 39 GLN N N 15 119.963 0.050 . 1 . . . . . 39 GLN N . 51987 1
71 . 1 . 1 40 40 PHE H H 1 8.618 0.005 . 1 . . . . . 40 PHE HN . 51987 1
72 . 1 . 1 40 40 PHE N N 15 124.136 0.050 . 1 . . . . . 40 PHE N . 51987 1
73 . 1 . 1 41 41 ASN H H 1 8.374 0.005 . 1 . . . . . 41 ASN HN . 51987 1
74 . 1 . 1 41 41 ASN N N 15 116.083 0.050 . 1 . . . . . 41 ASN N . 51987 1
75 . 1 . 1 42 42 GLU H H 1 7.698 0.005 . 1 . . . . . 42 GLU HN . 51987 1
76 . 1 . 1 42 42 GLU N N 15 119.448 0.050 . 1 . . . . . 42 GLU N . 51987 1
77 . 1 . 1 43 43 GLN H H 1 7.593 0.005 . 1 . . . . . 43 GLN HN . 51987 1
78 . 1 . 1 43 43 GLN N N 15 115.647 0.050 . 1 . . . . . 43 GLN N . 51987 1
79 . 1 . 1 44 44 LEU H H 1 7.257 0.005 . 1 . . . . . 44 LEU HN . 51987 1
80 . 1 . 1 44 44 LEU N N 15 116.914 0.050 . 1 . . . . . 44 LEU N . 51987 1
81 . 1 . 1 45 45 LYS H H 1 6.964 0.005 . 1 . . . . . 45 LYS HN . 51987 1
82 . 1 . 1 45 45 LYS N N 15 122.759 0.050 . 1 . . . . . 45 LYS N . 51987 1
83 . 1 . 1 46 46 GLY H H 1 8.461 0.005 . 1 . . . . . 46 GLY HN . 51987 1
84 . 1 . 1 46 46 GLY N N 15 113.138 0.050 . 1 . . . . . 46 GLY N . 51987 1
85 . 1 . 1 47 47 VAL H H 1 7.600 0.005 . 1 . . . . . 47 VAL HN . 51987 1
86 . 1 . 1 47 47 VAL N N 15 121.897 0.050 . 1 . . . . . 47 VAL N . 51987 1
87 . 1 . 1 48 48 SER H H 1 8.858 0.005 . 1 . . . . . 48 SER HN . 51987 1
88 . 1 . 1 48 48 SER N N 15 121.160 0.050 . 1 . . . . . 48 SER N . 51987 1
89 . 1 . 1 49 49 ARG H H 1 9.451 0.005 . 1 . . . . . 49 ARG HN . 51987 1
90 . 1 . 1 49 49 ARG N N 15 125.963 0.050 . 1 . . . . . 49 ARG N . 51987 1
91 . 1 . 1 50 50 GLU H H 1 8.936 0.005 . 1 . . . . . 50 GLU HN . 51987 1
92 . 1 . 1 50 50 GLU N N 15 116.833 0.050 . 1 . . . . . 50 GLU N . 51987 1
93 . 1 . 1 51 51 ASP H H 1 7.979 0.005 . 1 . . . . . 51 ASP HN . 51987 1
94 . 1 . 1 51 51 ASP N N 15 119.644 0.050 . 1 . . . . . 51 ASP N . 51987 1
95 . 1 . 1 52 52 SER H H 1 8.265 0.005 . 1 . . . . . 52 SER HN . 51987 1
96 . 1 . 1 52 52 SER N N 15 120.052 0.050 . 1 . . . . . 52 SER N . 51987 1
97 . 1 . 1 53 53 LEU H H 1 7.285 0.005 . 1 . . . . . 53 LEU HN . 51987 1
98 . 1 . 1 53 53 LEU N N 15 121.357 0.050 . 1 . . . . . 53 LEU N . 51987 1
99 . 1 . 1 54 54 GLN H H 1 8.104 0.005 . 1 . . . . . 54 GLN HN . 51987 1
100 . 1 . 1 54 54 GLN N N 15 117.678 0.050 . 1 . . . . . 54 GLN N . 51987 1
101 . 1 . 1 55 55 LYS H H 1 7.691 0.005 . 1 . . . . . 55 LYS HN . 51987 1
102 . 1 . 1 55 55 LYS N N 15 118.061 0.050 . 1 . . . . . 55 LYS N . 51987 1
103 . 1 . 1 56 56 ILE H H 1 7.558 0.005 . 1 . . . . . 56 ILE HN . 51987 1
104 . 1 . 1 56 56 ILE N N 15 120.543 0.050 . 1 . . . . . 56 ILE N . 51987 1
105 . 1 . 1 57 57 LEU H H 1 8.367 0.005 . 1 . . . . . 57 LEU HN . 51987 1
106 . 1 . 1 57 57 LEU N N 15 119.331 0.050 . 1 . . . . . 57 LEU N . 51987 1
107 . 1 . 1 58 58 ASP H H 1 8.708 0.005 . 1 . . . . . 58 ASP HN . 51987 1
108 . 1 . 1 58 58 ASP N N 15 119.148 0.050 . 1 . . . . . 58 ASP N . 51987 1
109 . 1 . 1 59 59 LEU H H 1 7.717 0.005 . 1 . . . . . 59 LEU HN . 51987 1
110 . 1 . 1 59 59 LEU N N 15 122.615 0.050 . 1 . . . . . 59 LEU N . 51987 1
111 . 1 . 1 60 60 ALA H H 1 7.107 0.005 . 1 . . . . . 60 ALA HN . 51987 1
112 . 1 . 1 60 60 ALA N N 15 118.739 0.050 . 1 . . . . . 60 ALA N . 51987 1
113 . 1 . 1 61 61 ASP H H 1 7.870 0.005 . 1 . . . . . 61 ASP HN . 51987 1
114 . 1 . 1 61 61 ASP N N 15 120.410 0.050 . 1 . . . . . 61 ASP N . 51987 1
115 . 1 . 1 62 62 LYS H H 1 7.801 0.005 . 1 . . . . . 62 LYS HN . 51987 1
116 . 1 . 1 62 62 LYS N N 15 118.347 0.050 . 1 . . . . . 62 LYS N . 51987 1
117 . 1 . 1 63 63 LYS H H 1 8.532 0.005 . 1 . . . . . 63 LYS HN . 51987 1
118 . 1 . 1 63 63 LYS N N 15 126.954 0.050 . 1 . . . . . 63 LYS N . 51987 1
119 . 1 . 1 64 64 VAL H H 1 8.421 0.005 . 1 . . . . . 64 VAL HN . 51987 1
120 . 1 . 1 64 64 VAL N N 15 116.452 0.050 . 1 . . . . . 64 VAL N . 51987 1
121 . 1 . 1 65 65 SER H H 1 9.039 0.005 . 1 . . . . . 65 SER HN . 51987 1
122 . 1 . 1 65 65 SER N N 15 119.412 0.050 . 1 . . . . . 65 SER N . 51987 1
123 . 1 . 1 66 66 ALA H H 1 8.934 0.005 . 1 . . . . . 66 ALA HN . 51987 1
124 . 1 . 1 66 66 ALA N N 15 124.090 0.050 . 1 . . . . . 66 ALA N . 51987 1
125 . 1 . 1 67 67 GLU H H 1 8.606 0.005 . 1 . . . . . 67 GLU HN . 51987 1
126 . 1 . 1 67 67 GLU N N 15 117.850 0.050 . 1 . . . . . 67 GLU N . 51987 1
127 . 1 . 1 68 68 GLU H H 1 7.903 0.005 . 1 . . . . . 68 GLU HN . 51987 1
128 . 1 . 1 68 68 GLU N N 15 122.656 0.050 . 1 . . . . . 68 GLU N . 51987 1
129 . 1 . 1 69 69 PHE H H 1 8.882 0.005 . 1 . . . . . 69 PHE HN . 51987 1
130 . 1 . 1 69 69 PHE N N 15 121.484 0.050 . 1 . . . . . 69 PHE N . 51987 1
131 . 1 . 1 70 70 LYS H H 1 7.661 0.005 . 1 . . . . . 70 LYS HN . 51987 1
132 . 1 . 1 70 70 LYS N N 15 116.197 0.050 . 1 . . . . . 70 LYS N . 51987 1
133 . 1 . 1 71 71 GLU H H 1 7.768 0.005 . 1 . . . . . 71 GLU HN . 51987 1
134 . 1 . 1 71 71 GLU N N 15 120.923 0.050 . 1 . . . . . 71 GLU N . 51987 1
135 . 1 . 1 72 72 LEU H H 1 8.456 0.005 . 1 . . . . . 72 LEU HN . 51987 1
136 . 1 . 1 72 72 LEU N N 15 121.637 0.050 . 1 . . . . . 72 LEU N . 51987 1
137 . 1 . 1 73 73 ALA H H 1 7.801 0.005 . 1 . . . . . 73 ALA HN . 51987 1
138 . 1 . 1 73 73 ALA N N 15 120.760 0.050 . 1 . . . . . 73 ALA N . 51987 1
139 . 1 . 1 74 74 LYS H H 1 7.677 0.005 . 1 . . . . . 74 LYS HN . 51987 1
140 . 1 . 1 74 74 LYS N N 15 118.809 0.050 . 1 . . . . . 74 LYS N . 51987 1
141 . 1 . 1 75 75 ARG H H 1 8.316 0.005 . 1 . . . . . 75 ARG HN . 51987 1
142 . 1 . 1 75 75 ARG N N 15 121.345 0.050 . 1 . . . . . 75 ARG N . 51987 1
143 . 1 . 1 76 76 LYS H H 1 7.919 0.005 . 1 . . . . . 76 LYS HN . 51987 1
144 . 1 . 1 76 76 LYS N N 15 119.534 0.050 . 1 . . . . . 76 LYS N . 51987 1
145 . 1 . 1 77 77 ASN H H 1 8.044 0.005 . 1 . . . . . 77 ASN HN . 51987 1
146 . 1 . 1 77 77 ASN N N 15 118.961 0.050 . 1 . . . . . 77 ASN N . 51987 1
147 . 1 . 1 78 78 ASP H H 1 8.895 0.005 . 1 . . . . . 78 ASP HN . 51987 1
148 . 1 . 1 78 78 ASP N N 15 119.707 0.050 . 1 . . . . . 78 ASP N . 51987 1
149 . 1 . 1 79 79 ASN H H 1 7.554 0.005 . 1 . . . . . 79 ASN HN . 51987 1
150 . 1 . 1 79 79 ASN N N 15 118.868 0.050 . 1 . . . . . 79 ASN N . 51987 1
151 . 1 . 1 80 80 TYR H H 1 8.352 0.005 . 1 . . . . . 80 TYR HN . 51987 1
152 . 1 . 1 80 80 TYR N N 15 122.286 0.050 . 1 . . . . . 80 TYR N . 51987 1
153 . 1 . 1 81 81 VAL H H 1 8.910 0.005 . 1 . . . . . 81 VAL HN . 51987 1
154 . 1 . 1 81 81 VAL N N 15 119.415 0.050 . 1 . . . . . 81 VAL N . 51987 1
155 . 1 . 1 82 82 LYS H H 1 7.199 0.005 . 1 . . . . . 82 LYS HN . 51987 1
156 . 1 . 1 82 82 LYS N N 15 118.707 0.050 . 1 . . . . . 82 LYS N . 51987 1
157 . 1 . 1 83 83 MET H H 1 7.615 0.005 . 1 . . . . . 83 MET HN . 51987 1
158 . 1 . 1 83 83 MET N N 15 118.525 0.050 . 1 . . . . . 83 MET N . 51987 1
159 . 1 . 1 84 84 ILE H H 1 7.572 0.005 . 1 . . . . . 84 ILE HN . 51987 1
160 . 1 . 1 84 84 ILE N N 15 109.980 0.050 . 1 . . . . . 84 ILE N . 51987 1
161 . 1 . 1 85 85 GLN H H 1 7.009 0.005 . 1 . . . . . 85 GLN HN . 51987 1
162 . 1 . 1 85 85 GLN N N 15 119.125 0.050 . 1 . . . . . 85 GLN N . 51987 1
163 . 1 . 1 86 86 ASP H H 1 7.185 0.005 . 1 . . . . . 86 ASP HN . 51987 1
164 . 1 . 1 86 86 ASP N N 15 113.745 0.050 . 1 . . . . . 86 ASP N . 51987 1
165 . 1 . 1 87 87 VAL H H 1 7.190 0.005 . 1 . . . . . 87 VAL HN . 51987 1
166 . 1 . 1 87 87 VAL N N 15 124.441 0.050 . 1 . . . . . 87 VAL N . 51987 1
167 . 1 . 1 88 88 SER H H 1 9.182 0.005 . 1 . . . . . 88 SER HN . 51987 1
168 . 1 . 1 88 88 SER N N 15 125.459 0.050 . 1 . . . . . 88 SER N . 51987 1
169 . 1 . 1 90 90 ALA H H 1 7.758 0.005 . 1 . . . . . 90 ALA HN . 51987 1
170 . 1 . 1 90 90 ALA N N 15 119.623 0.050 . 1 . . . . . 90 ALA N . 51987 1
171 . 1 . 1 91 91 ASP H H 1 8.111 0.005 . 1 . . . . . 91 ASP HN . 51987 1
172 . 1 . 1 91 91 ASP N N 15 115.707 0.050 . 1 . . . . . 91 ASP N . 51987 1
173 . 1 . 1 92 92 VAL H H 1 7.154 0.005 . 1 . . . . . 92 VAL HN . 51987 1
174 . 1 . 1 92 92 VAL N N 15 123.241 0.050 . 1 . . . . . 92 VAL N . 51987 1
175 . 1 . 1 93 93 TYR H H 1 9.145 0.005 . 1 . . . . . 93 TYR HN . 51987 1
176 . 1 . 1 93 93 TYR N N 15 131.231 0.050 . 1 . . . . . 93 TYR N . 51987 1
177 . 1 . 1 95 95 GLY H H 1 8.464 0.005 . 1 . . . . . 95 GLY HN . 51987 1
178 . 1 . 1 95 95 GLY N N 15 111.163 0.050 . 1 . . . . . 95 GLY N . 51987 1
179 . 1 . 1 96 96 ILE H H 1 7.213 0.005 . 1 . . . . . 96 ILE HN . 51987 1
180 . 1 . 1 96 96 ILE N N 15 121.551 0.050 . 1 . . . . . 96 ILE N . 51987 1
181 . 1 . 1 97 97 LEU H H 1 8.843 0.005 . 1 . . . . . 97 LEU HN . 51987 1
182 . 1 . 1 97 97 LEU N N 15 121.195 0.050 . 1 . . . . . 97 LEU N . 51987 1
183 . 1 . 1 98 98 GLN H H 1 8.673 0.005 . 1 . . . . . 98 GLN HN . 51987 1
184 . 1 . 1 98 98 GLN N N 15 117.560 0.050 . 1 . . . . . 98 GLN N . 51987 1
185 . 1 . 1 99 99 LEU H H 1 7.851 0.005 . 1 . . . . . 99 LEU HN . 51987 1
186 . 1 . 1 99 99 LEU N N 15 119.620 0.050 . 1 . . . . . 99 LEU N . 51987 1
187 . 1 . 1 100 100 LEU H H 1 8.344 0.005 . 1 . . . . . 100 LEU HN . 51987 1
188 . 1 . 1 100 100 LEU N N 15 119.213 0.050 . 1 . . . . . 100 LEU N . 51987 1
189 . 1 . 1 101 101 LYS H H 1 7.924 0.005 . 1 . . . . . 101 LYS HN . 51987 1
190 . 1 . 1 101 101 LYS N N 15 117.697 0.050 . 1 . . . . . 101 LYS N . 51987 1
191 . 1 . 1 102 102 ASP H H 1 8.805 0.005 . 1 . . . . . 102 ASP HN . 51987 1
192 . 1 . 1 102 102 ASP N N 15 122.623 0.050 . 1 . . . . . 102 ASP N . 51987 1
193 . 1 . 1 103 103 LEU H H 1 9.368 0.005 . 1 . . . . . 103 LEU HN . 51987 1
194 . 1 . 1 103 103 LEU N N 15 123.568 0.050 . 1 . . . . . 103 LEU N . 51987 1
195 . 1 . 1 104 104 ARG H H 1 8.338 0.005 . 1 . . . . . 104 ARG HN . 51987 1
196 . 1 . 1 104 104 ARG N N 15 120.077 0.050 . 1 . . . . . 104 ARG N . 51987 1
197 . 1 . 1 105 105 SER H H 1 8.721 0.005 . 1 . . . . . 105 SER HN . 51987 1
198 . 1 . 1 105 105 SER N N 15 117.135 0.050 . 1 . . . . . 105 SER N . 51987 1
199 . 1 . 1 106 106 ASN H H 1 7.443 0.005 . 1 . . . . . 106 ASN HN . 51987 1
200 . 1 . 1 106 106 ASN N N 15 118.094 0.050 . 1 . . . . . 106 ASN N . 51987 1
201 . 1 . 1 107 107 LYS H H 1 7.922 0.005 . 1 . . . . . 107 LYS HN . 51987 1
202 . 1 . 1 107 107 LYS N N 15 114.792 0.050 . 1 . . . . . 107 LYS N . 51987 1
203 . 1 . 1 108 108 ILE H H 1 7.993 0.005 . 1 . . . . . 108 ILE HN . 51987 1
204 . 1 . 1 108 108 ILE N N 15 122.326 0.050 . 1 . . . . . 108 ILE N . 51987 1
205 . 1 . 1 109 109 LYS H H 1 7.710 0.005 . 1 . . . . . 109 LYS HN . 51987 1
206 . 1 . 1 109 109 LYS N N 15 125.036 0.050 . 1 . . . . . 109 LYS N . 51987 1
207 . 1 . 1 110 110 ILE H H 1 9.268 0.005 . 1 . . . . . 110 ILE HN . 51987 1
208 . 1 . 1 110 110 ILE N N 15 121.997 0.050 . 1 . . . . . 110 ILE N . 51987 1
209 . 1 . 1 111 111 ALA H H 1 8.812 0.005 . 1 . . . . . 111 ALA HN . 51987 1
210 . 1 . 1 111 111 ALA N N 15 127.928 0.050 . 1 . . . . . 111 ALA N . 51987 1
211 . 1 . 1 112 112 LEU H H 1 8.560 0.005 . 1 . . . . . 112 LEU HN . 51987 1
212 . 1 . 1 112 112 LEU N N 15 123.677 0.050 . 1 . . . . . 112 LEU N . 51987 1
213 . 1 . 1 116 116 SER H H 1 8.925 0.005 . 1 . . . . . 116 SER HN . 51987 1
214 . 1 . 1 116 116 SER N N 15 113.922 0.050 . 1 . . . . . 116 SER N . 51987 1
215 . 1 . 1 117 117 LYS H H 1 10.764 0.005 . 1 . . . . . 117 LYS HN . 51987 1
216 . 1 . 1 117 117 LYS N N 15 134.888 0.050 . 1 . . . . . 117 LYS N . 51987 1
217 . 1 . 1 118 118 ASN H H 1 8.392 0.005 . 1 . . . . . 118 ASN HN . 51987 1
218 . 1 . 1 118 118 ASN N N 15 116.878 0.050 . 1 . . . . . 118 ASN N . 51987 1
219 . 1 . 1 119 119 GLY H H 1 7.341 0.005 . 1 . . . . . 119 GLY HN . 51987 1
220 . 1 . 1 119 119 GLY N N 15 105.898 0.050 . 1 . . . . . 119 GLY N . 51987 1
221 . 1 . 1 121 121 PHE H H 1 7.745 0.005 . 1 . . . . . 121 PHE HN . 51987 1
222 . 1 . 1 121 121 PHE N N 15 119.472 0.050 . 1 . . . . . 121 PHE N . 51987 1
223 . 1 . 1 122 122 LEU H H 1 7.938 0.005 . 1 . . . . . 122 LEU HN . 51987 1
224 . 1 . 1 122 122 LEU N N 15 119.947 0.050 . 1 . . . . . 122 LEU N . 51987 1
225 . 1 . 1 123 123 LEU H H 1 8.276 0.005 . 1 . . . . . 123 LEU HN . 51987 1
226 . 1 . 1 123 123 LEU N N 15 117.210 0.050 . 1 . . . . . 123 LEU N . 51987 1
227 . 1 . 1 124 124 GLU H H 1 7.558 0.005 . 1 . . . . . 124 GLU HN . 51987 1
228 . 1 . 1 124 124 GLU N N 15 120.909 0.050 . 1 . . . . . 124 GLU N . 51987 1
229 . 1 . 1 125 125 ARG H H 1 8.172 0.005 . 1 . . . . . 125 ARG HN . 51987 1
230 . 1 . 1 125 125 ARG N N 15 120.846 0.050 . 1 . . . . . 125 ARG N . 51987 1
231 . 1 . 1 126 126 MET H H 1 7.288 0.005 . 1 . . . . . 126 MET HN . 51987 1
232 . 1 . 1 126 126 MET N N 15 113.028 0.050 . 1 . . . . . 126 MET N . 51987 1
233 . 1 . 1 127 127 ASN H H 1 8.013 0.005 . 1 . . . . . 127 ASN HN . 51987 1
234 . 1 . 1 127 127 ASN N N 15 117.139 0.050 . 1 . . . . . 127 ASN N . 51987 1
235 . 1 . 1 128 128 LEU H H 1 8.700 0.005 . 1 . . . . . 128 LEU HN . 51987 1
236 . 1 . 1 128 128 LEU N N 15 114.148 0.050 . 1 . . . . . 128 LEU N . 51987 1
237 . 1 . 1 129 129 THR H H 1 7.432 0.005 . 1 . . . . . 129 THR HN . 51987 1
238 . 1 . 1 129 129 THR N N 15 115.531 0.050 . 1 . . . . . 129 THR N . 51987 1
239 . 1 . 1 130 130 GLY H H 1 8.622 0.005 . 1 . . . . . 130 GLY HN . 51987 1
240 . 1 . 1 130 130 GLY N N 15 106.301 0.050 . 1 . . . . . 130 GLY N . 51987 1
241 . 1 . 1 131 131 TYR H H 1 7.776 0.005 . 1 . . . . . 131 TYR HN . 51987 1
242 . 1 . 1 131 131 TYR N N 15 116.079 0.050 . 1 . . . . . 131 TYR N . 51987 1
243 . 1 . 1 132 132 PHE H H 1 7.365 0.005 . 1 . . . . . 132 PHE HN . 51987 1
244 . 1 . 1 132 132 PHE N N 15 115.288 0.050 . 1 . . . . . 132 PHE N . 51987 1
245 . 1 . 1 133 133 ASP H H 1 9.224 0.005 . 1 . . . . . 133 ASP HN . 51987 1
246 . 1 . 1 133 133 ASP N N 15 124.715 0.050 . 1 . . . . . 133 ASP N . 51987 1
247 . 1 . 1 134 134 ALA H H 1 7.676 0.005 . 1 . . . . . 134 ALA HN . 51987 1
248 . 1 . 1 134 134 ALA N N 15 115.691 0.050 . 1 . . . . . 134 ALA N . 51987 1
249 . 1 . 1 135 135 ILE H H 1 8.596 0.005 . 1 . . . . . 135 ILE HN . 51987 1
250 . 1 . 1 135 135 ILE N N 15 121.431 0.050 . 1 . . . . . 135 ILE N . 51987 1
251 . 1 . 1 136 136 ALA H H 1 8.567 0.005 . 1 . . . . . 136 ALA HN . 51987 1
252 . 1 . 1 136 136 ALA N N 15 130.604 0.050 . 1 . . . . . 136 ALA N . 51987 1
253 . 1 . 1 137 137 ASP H H 1 8.472 0.005 . 1 . . . . . 137 ASP HN . 51987 1
254 . 1 . 1 137 137 ASP N N 15 124.189 0.050 . 1 . . . . . 137 ASP N . 51987 1
255 . 1 . 1 139 139 ALA H H 1 8.466 0.005 . 1 . . . . . 139 ALA HN . 51987 1
256 . 1 . 1 139 139 ALA N N 15 121.465 0.050 . 1 . . . . . 139 ALA N . 51987 1
257 . 1 . 1 140 140 GLU H H 1 7.764 0.005 . 1 . . . . . 140 GLU HN . 51987 1
258 . 1 . 1 140 140 GLU N N 15 117.824 0.050 . 1 . . . . . 140 GLU N . 51987 1
259 . 1 . 1 141 141 VAL H H 1 7.486 0.005 . 1 . . . . . 141 VAL HN . 51987 1
260 . 1 . 1 141 141 VAL N N 15 117.103 0.050 . 1 . . . . . 141 VAL N . 51987 1
261 . 1 . 1 142 142 ALA H H 1 8.004 0.005 . 1 . . . . . 142 ALA HN . 51987 1
262 . 1 . 1 142 142 ALA N N 15 124.802 0.050 . 1 . . . . . 142 ALA N . 51987 1
263 . 1 . 1 143 143 ALA H H 1 7.996 0.005 . 1 . . . . . 143 ALA HN . 51987 1
264 . 1 . 1 143 143 ALA N N 15 121.230 0.050 . 1 . . . . . 143 ALA N . 51987 1
265 . 1 . 1 144 144 SER H H 1 7.949 0.005 . 1 . . . . . 144 SER HN . 51987 1
266 . 1 . 1 144 144 SER N N 15 113.718 0.050 . 1 . . . . . 144 SER N . 51987 1
267 . 1 . 1 151 151 PHE H H 1 7.246 0.005 . 1 . . . . . 151 PHE HN . 51987 1
268 . 1 . 1 151 151 PHE N N 15 120.848 0.050 . 1 . . . . . 151 PHE N . 51987 1
269 . 1 . 1 152 152 ILE H H 1 7.914 0.005 . 1 . . . . . 152 ILE HN . 51987 1
270 . 1 . 1 152 152 ILE N N 15 119.695 0.050 . 1 . . . . . 152 ILE N . 51987 1
271 . 1 . 1 153 153 ALA H H 1 8.204 0.005 . 1 . . . . . 153 ALA HN . 51987 1
272 . 1 . 1 153 153 ALA N N 15 120.444 0.050 . 1 . . . . . 153 ALA N . 51987 1
273 . 1 . 1 154 154 ALA H H 1 7.991 0.005 . 1 . . . . . 154 ALA HN . 51987 1
274 . 1 . 1 154 154 ALA N N 15 122.154 0.050 . 1 . . . . . 154 ALA N . 51987 1
275 . 1 . 1 155 155 ALA H H 1 7.578 0.005 . 1 . . . . . 155 ALA HN . 51987 1
276 . 1 . 1 155 155 ALA N N 15 118.809 0.050 . 1 . . . . . 155 ALA N . 51987 1
277 . 1 . 1 156 156 HIS H H 1 8.465 0.005 . 1 . . . . . 156 HIS HN . 51987 1
278 . 1 . 1 156 156 HIS N N 15 116.666 0.050 . 1 . . . . . 156 HIS N . 51987 1
279 . 1 . 1 157 157 ALA H H 1 8.338 0.005 . 1 . . . . . 157 ALA HN . 51987 1
280 . 1 . 1 157 157 ALA N N 15 122.083 0.050 . 1 . . . . . 157 ALA N . 51987 1
281 . 1 . 1 158 158 VAL H H 1 7.285 0.005 . 1 . . . . . 158 VAL HN . 51987 1
282 . 1 . 1 158 158 VAL N N 15 107.778 0.050 . 1 . . . . . 158 VAL N . 51987 1
283 . 1 . 1 159 159 GLY H H 1 7.817 0.005 . 1 . . . . . 159 GLY HN . 51987 1
284 . 1 . 1 159 159 GLY N N 15 110.110 0.050 . 1 . . . . . 159 GLY N . 51987 1
285 . 1 . 1 160 160 VAL H H 1 7.718 0.005 . 1 . . . . . 160 VAL HN . 51987 1
286 . 1 . 1 160 160 VAL N N 15 116.838 0.050 . 1 . . . . . 160 VAL N . 51987 1
287 . 1 . 1 161 161 ALA H H 1 8.674 0.005 . 1 . . . . . 161 ALA HN . 51987 1
288 . 1 . 1 161 161 ALA N N 15 125.531 0.050 . 1 . . . . . 161 ALA N . 51987 1
289 . 1 . 1 163 163 SER H H 1 7.735 0.005 . 1 . . . . . 163 SER HN . 51987 1
290 . 1 . 1 163 163 SER N N 15 106.588 0.050 . 1 . . . . . 163 SER N . 51987 1
291 . 1 . 1 164 164 GLU H H 1 7.879 0.005 . 1 . . . . . 164 GLU HN . 51987 1
292 . 1 . 1 164 164 GLU N N 15 121.662 0.050 . 1 . . . . . 164 GLU N . 51987 1
293 . 1 . 1 165 165 SER H H 1 8.061 0.005 . 1 . . . . . 165 SER HN . 51987 1
294 . 1 . 1 165 165 SER N N 15 114.991 0.050 . 1 . . . . . 165 SER N . 51987 1
295 . 1 . 1 166 166 ILE H H 1 7.685 0.005 . 1 . . . . . 166 ILE HN . 51987 1
296 . 1 . 1 166 166 ILE N N 15 121.686 0.050 . 1 . . . . . 166 ILE N . 51987 1
297 . 1 . 1 167 167 GLY H H 1 8.725 0.005 . 1 . . . . . 167 GLY HN . 51987 1
298 . 1 . 1 167 167 GLY N N 15 112.458 0.050 . 1 . . . . . 167 GLY N . 51987 1
299 . 1 . 1 168 168 LEU H H 1 7.915 0.005 . 1 . . . . . 168 LEU HN . 51987 1
300 . 1 . 1 168 168 LEU N N 15 123.773 0.050 . 1 . . . . . 168 LEU N . 51987 1
301 . 1 . 1 169 169 GLU H H 1 6.823 0.005 . 1 . . . . . 169 GLU HN . 51987 1
302 . 1 . 1 169 169 GLU N N 15 123.884 0.050 . 1 . . . . . 169 GLU N . 51987 1
303 . 1 . 1 173 173 ALA H H 1 8.820 0.005 . 1 . . . . . 173 ALA HN . 51987 1
304 . 1 . 1 173 173 ALA N N 15 121.001 0.050 . 1 . . . . . 173 ALA N . 51987 1
305 . 1 . 1 174 174 GLY H H 1 7.926 0.005 . 1 . . . . . 174 GLY HN . 51987 1
306 . 1 . 1 174 174 GLY N N 15 107.576 0.050 . 1 . . . . . 174 GLY N . 51987 1
307 . 1 . 1 175 175 ILE H H 1 8.153 0.005 . 1 . . . . . 175 ILE HN . 51987 1
308 . 1 . 1 175 175 ILE N N 15 122.698 0.050 . 1 . . . . . 175 ILE N . 51987 1
309 . 1 . 1 177 177 ALA H H 1 7.832 0.005 . 1 . . . . . 177 ALA HN . 51987 1
310 . 1 . 1 177 177 ALA N N 15 122.409 0.050 . 1 . . . . . 177 ALA N . 51987 1
311 . 1 . 1 178 178 ILE H H 1 8.046 0.005 . 1 . . . . . 178 ILE HN . 51987 1
312 . 1 . 1 178 178 ILE N N 15 118.933 0.050 . 1 . . . . . 178 ILE N . 51987 1
313 . 1 . 1 179 179 LYS H H 1 8.364 0.005 . 1 . . . . . 179 LYS HN . 51987 1
314 . 1 . 1 179 179 LYS N N 15 121.209 0.050 . 1 . . . . . 179 LYS N . 51987 1
315 . 1 . 1 180 180 ASP H H 1 8.782 0.005 . 1 . . . . . 180 ASP HN . 51987 1
316 . 1 . 1 180 180 ASP N N 15 120.718 0.050 . 1 . . . . . 180 ASP N . 51987 1
317 . 1 . 1 181 181 SER H H 1 8.070 0.005 . 1 . . . . . 181 SER HN . 51987 1
318 . 1 . 1 181 181 SER N N 15 116.287 0.050 . 1 . . . . . 181 SER N . 51987 1
319 . 1 . 1 182 182 GLY H H 1 7.382 0.005 . 1 . . . . . 182 GLY HN . 51987 1
320 . 1 . 1 182 182 GLY N N 15 108.835 0.050 . 1 . . . . . 182 GLY N . 51987 1
321 . 1 . 1 183 183 ALA H H 1 7.186 0.005 . 1 . . . . . 183 ALA HN . 51987 1
322 . 1 . 1 183 183 ALA N N 15 124.406 0.050 . 1 . . . . . 183 ALA N . 51987 1
323 . 1 . 1 184 184 LEU H H 1 8.148 0.005 . 1 . . . . . 184 LEU HN . 51987 1
324 . 1 . 1 184 184 LEU N N 15 122.584 0.050 . 1 . . . . . 184 LEU N . 51987 1
325 . 1 . 1 186 186 ILE H H 1 8.335 0.005 . 1 . . . . . 186 ILE HN . 51987 1
326 . 1 . 1 186 186 ILE N N 15 119.343 0.050 . 1 . . . . . 186 ILE N . 51987 1
327 . 1 . 1 187 187 GLY H H 1 8.857 0.005 . 1 . . . . . 187 GLY HN . 51987 1
328 . 1 . 1 187 187 GLY N N 15 115.467 0.050 . 1 . . . . . 187 GLY N . 51987 1
329 . 1 . 1 188 188 VAL H H 1 7.562 0.005 . 1 . . . . . 188 VAL HN . 51987 1
330 . 1 . 1 188 188 VAL N N 15 117.941 0.050 . 1 . . . . . 188 VAL N . 51987 1
331 . 1 . 1 189 189 GLY H H 1 8.294 0.005 . 1 . . . . . 189 GLY HN . 51987 1
332 . 1 . 1 189 189 GLY N N 15 113.386 0.050 . 1 . . . . . 189 GLY N . 51987 1
333 . 1 . 1 190 190 ARG H H 1 8.602 0.005 . 1 . . . . . 190 ARG HN . 51987 1
334 . 1 . 1 190 190 ARG N N 15 120.842 0.050 . 1 . . . . . 190 ARG N . 51987 1
335 . 1 . 1 192 192 GLU H H 1 9.617 0.005 . 1 . . . . . 192 GLU HN . 51987 1
336 . 1 . 1 192 192 GLU N N 15 118.591 0.050 . 1 . . . . . 192 GLU N . 51987 1
337 . 1 . 1 193 193 ASP H H 1 7.237 0.005 . 1 . . . . . 193 ASP HN . 51987 1
338 . 1 . 1 193 193 ASP N N 15 115.821 0.050 . 1 . . . . . 193 ASP N . 51987 1
339 . 1 . 1 194 194 LEU H H 1 7.583 0.005 . 1 . . . . . 194 LEU HN . 51987 1
340 . 1 . 1 194 194 LEU N N 15 117.190 0.050 . 1 . . . . . 194 LEU N . 51987 1
341 . 1 . 1 195 195 GLY H H 1 8.030 0.005 . 1 . . . . . 195 GLY HN . 51987 1
342 . 1 . 1 195 195 GLY N N 15 107.372 0.050 . 1 . . . . . 195 GLY N . 51987 1
343 . 1 . 1 196 196 ASP H H 1 7.982 0.005 . 1 . . . . . 196 ASP HN . 51987 1
344 . 1 . 1 196 196 ASP N N 15 117.113 0.050 . 1 . . . . . 196 ASP N . 51987 1
345 . 1 . 1 197 197 ASP H H 1 8.798 0.005 . 1 . . . . . 197 ASP HN . 51987 1
346 . 1 . 1 197 197 ASP N N 15 117.188 0.050 . 1 . . . . . 197 ASP N . 51987 1
347 . 1 . 1 198 198 ILE H H 1 6.935 0.005 . 1 . . . . . 198 ILE HN . 51987 1
348 . 1 . 1 198 198 ILE N N 15 115.035 0.050 . 1 . . . . . 198 ILE N . 51987 1
349 . 1 . 1 199 199 VAL H H 1 9.041 0.005 . 1 . . . . . 199 VAL HN . 51987 1
350 . 1 . 1 199 199 VAL N N 15 126.461 0.050 . 1 . . . . . 199 VAL N . 51987 1
351 . 1 . 1 200 200 ILE H H 1 7.984 0.005 . 1 . . . . . 200 ILE HN . 51987 1
352 . 1 . 1 200 200 ILE N N 15 125.920 0.050 . 1 . . . . . 200 ILE N . 51987 1
353 . 1 . 1 201 201 VAL H H 1 8.739 0.005 . 1 . . . . . 201 VAL HN . 51987 1
354 . 1 . 1 201 201 VAL N N 15 119.897 0.050 . 1 . . . . . 201 VAL N . 51987 1
355 . 1 . 1 203 203 ASP H H 1 6.850 0.005 . 1 . . . . . 203 ASP HN . 51987 1
356 . 1 . 1 203 203 ASP N N 15 109.956 0.050 . 1 . . . . . 203 ASP N . 51987 1
357 . 1 . 1 204 204 THR H H 1 8.222 0.005 . 1 . . . . . 204 THR HN . 51987 1
358 . 1 . 1 204 204 THR N N 15 108.868 0.050 . 1 . . . . . 204 THR N . 51987 1
359 . 1 . 1 205 205 SER H H 1 8.902 0.005 . 1 . . . . . 205 SER HN . 51987 1
360 . 1 . 1 205 205 SER N N 15 119.438 0.050 . 1 . . . . . 205 SER N . 51987 1
361 . 1 . 1 206 206 HIS H H 1 7.182 0.005 . 1 . . . . . 206 HIS HN . 51987 1
362 . 1 . 1 206 206 HIS N N 15 118.353 0.050 . 1 . . . . . 206 HIS N . 51987 1
363 . 1 . 1 207 207 TYR H H 1 7.833 0.005 . 1 . . . . . 207 TYR HN . 51987 1
364 . 1 . 1 207 207 TYR N N 15 119.745 0.050 . 1 . . . . . 207 TYR N . 51987 1
365 . 1 . 1 208 208 THR H H 1 7.401 0.005 . 1 . . . . . 208 THR HN . 51987 1
366 . 1 . 1 208 208 THR N N 15 114.556 0.050 . 1 . . . . . 208 THR N . 51987 1
367 . 1 . 1 209 209 LEU H H 1 9.515 0.005 . 1 . . . . . 209 LEU HN . 51987 1
368 . 1 . 1 209 209 LEU N N 15 125.040 0.050 . 1 . . . . . 209 LEU N . 51987 1
369 . 1 . 1 210 210 GLU H H 1 8.596 0.005 . 1 . . . . . 210 GLU HN . 51987 1
370 . 1 . 1 210 210 GLU N N 15 116.592 0.050 . 1 . . . . . 210 GLU N . 51987 1
371 . 1 . 1 211 211 PHE H H 1 8.202 0.005 . 1 . . . . . 211 PHE HN . 51987 1
372 . 1 . 1 211 211 PHE N N 15 122.205 0.050 . 1 . . . . . 211 PHE N . 51987 1
373 . 1 . 1 212 212 LEU H H 1 8.410 0.005 . 1 . . . . . 212 LEU HN . 51987 1
374 . 1 . 1 212 212 LEU N N 15 119.502 0.050 . 1 . . . . . 212 LEU N . 51987 1
375 . 1 . 1 213 213 LYS H H 1 8.409 0.005 . 1 . . . . . 213 LYS HN . 51987 1
376 . 1 . 1 213 213 LYS N N 15 116.108 0.050 . 1 . . . . . 213 LYS N . 51987 1
377 . 1 . 1 214 214 GLU H H 1 7.807 0.005 . 1 . . . . . 214 GLU HN . 51987 1
378 . 1 . 1 214 214 GLU N N 15 120.348 0.050 . 1 . . . . . 214 GLU N . 51987 1
379 . 1 . 1 215 215 VAL H H 1 8.263 0.005 . 1 . . . . . 215 VAL HN . 51987 1
380 . 1 . 1 215 215 VAL N N 15 120.050 0.050 . 1 . . . . . 215 VAL N . 51987 1
381 . 1 . 1 216 216 TRP H H 1 8.469 0.005 . 1 . . . . . 216 TRP HN . 51987 1
382 . 1 . 1 216 216 TRP N N 15 120.742 0.050 . 1 . . . . . 216 TRP N . 51987 1
383 . 1 . 1 217 217 LEU H H 1 8.213 0.005 . 1 . . . . . 217 LEU HN . 51987 1
384 . 1 . 1 217 217 LEU N N 15 117.009 0.050 . 1 . . . . . 217 LEU N . 51987 1
385 . 1 . 1 218 218 GLN H H 1 7.820 0.005 . 1 . . . . . 218 GLN HN . 51987 1
386 . 1 . 1 218 218 GLN N N 15 117.929 0.050 . 1 . . . . . 218 GLN N . 51987 1
387 . 1 . 1 219 219 LYS H H 1 7.545 0.005 . 1 . . . . . 219 LYS HN . 51987 1
388 . 1 . 1 219 219 LYS N N 15 117.979 0.050 . 1 . . . . . 219 LYS N . 51987 1
389 . 1 . 1 220 220 GLN H H 1 7.684 0.005 . 1 . . . . . 220 GLN HN . 51987 1
390 . 1 . 1 220 220 GLN N N 15 119.981 0.050 . 1 . . . . . 220 GLN N . 51987 1
391 . 1 . 1 221 221 LYS H H 1 7.588 0.005 . 1 . . . . . 221 LYS HN . 51987 1
392 . 1 . 1 221 221 LYS N N 15 127.504 0.050 . 1 . . . . . 221 LYS N . 51987 1
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