data_51988
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 51988
_Entry.Title
;
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
;
_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 51988
2 Jonathan Waltho . P. . 0000-0002-7402-5492 51988
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 51988
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 632 51988
'15N chemical shifts' 206 51988
'1H chemical shifts' 206 51988
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 . 51988
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
;
51988
BMRB 27920 '1H, 15N and 13C backbone resonance assignments of the P146A variant of beta-phosphoglucomutase in its substrate-free form' 51988
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
;
51988
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
;
51988
BMRB 51987
;
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
;
51988
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
;
51988
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
;
51988
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
;
51988
PDB 6YDK 'Crystal structure of the P146A variant of beta-phosphoglucomutase from Lactococcus lactis in its substrate-free form' 51988
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 51988
_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. . . 51988 1
2 Nicola Baxter . J. . . 51988 1
3 Adam Flinders . J. . . 51988 1
4 Anamaria Buzoianu . . . . 51988 1
5 Matthew Cliff . J. . . 51988 1
6 Patrick Baker . J. . . 51988 1
7 Jonathan Waltho . P. . . 51988 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'Allomorphic control mechanism' 51988 1
'NMR spectroscopy' 51988 1
'Near-attack conformation' 51988 1
'Phosphoryl transfer enzyme' 51988 1
'Proline isomerisation' 51988 1
'X-ray crystallography' 51988 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 51988
_Assembly.ID 1
_Assembly.Name 'trans-A Mg-bound bPGM-D10N,P146A:bG16BP:MgT complex'
_Assembly.BMRB_code .
_Assembly.Number_of_components 4
_Assembly.Organic_ligands 1
_Assembly.Metal_ions 2
_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:bG16BP:MgT 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 . 51988 1
2 Mg 2 $entity_MG . . no native no no . 'catalytic Mg2+ ion' . 51988 1
3 bG16BP 3 $entity_B16 . . no native no no . 'reaction intermediate' . 51988 1
4 MgT 2 $entity_MG . . no native no no . 'bound in the active site' . 51988 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:bG16BP:MgT complex describes a near-attack conformation containing the bound reaction intermediate.
;
51988 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 51988
_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:bG16BP:MgT complex has a population of 44 % in the NMR sample containing 5 mM MgCl2 and chemical shift assignments are described in this entry
The cis-A Mg-bound bPGM-D10N,P146A:bG16BP complex has a population of 40 % in the NMR sample containing 5 mM MgCl2 and is described in another entry
The trans-A Mg-free bPGM-D10N,P146A:bG16BP complex has a population of 16 % in the NMR sample containing 5 mM MgCl2 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
;
51988 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 . 51988 1
2 . PHE . 51988 1
3 . LYS . 51988 1
4 . ALA . 51988 1
5 . VAL . 51988 1
6 . LEU . 51988 1
7 . PHE . 51988 1
8 . ASP . 51988 1
9 . LEU . 51988 1
10 . ASN . 51988 1
11 . GLY . 51988 1
12 . VAL . 51988 1
13 . ILE . 51988 1
14 . THR . 51988 1
15 . ASP . 51988 1
16 . THR . 51988 1
17 . ALA . 51988 1
18 . GLU . 51988 1
19 . TYR . 51988 1
20 . HIS . 51988 1
21 . PHE . 51988 1
22 . ARG . 51988 1
23 . ALA . 51988 1
24 . TRP . 51988 1
25 . LYS . 51988 1
26 . ALA . 51988 1
27 . LEU . 51988 1
28 . ALA . 51988 1
29 . GLU . 51988 1
30 . GLU . 51988 1
31 . ILE . 51988 1
32 . GLY . 51988 1
33 . ILE . 51988 1
34 . ASN . 51988 1
35 . GLY . 51988 1
36 . VAL . 51988 1
37 . ASP . 51988 1
38 . ARG . 51988 1
39 . GLN . 51988 1
40 . PHE . 51988 1
41 . ASN . 51988 1
42 . GLU . 51988 1
43 . GLN . 51988 1
44 . LEU . 51988 1
45 . LYS . 51988 1
46 . GLY . 51988 1
47 . VAL . 51988 1
48 . SER . 51988 1
49 . ARG . 51988 1
50 . GLU . 51988 1
51 . ASP . 51988 1
52 . SER . 51988 1
53 . LEU . 51988 1
54 . GLN . 51988 1
55 . LYS . 51988 1
56 . ILE . 51988 1
57 . LEU . 51988 1
58 . ASP . 51988 1
59 . LEU . 51988 1
60 . ALA . 51988 1
61 . ASP . 51988 1
62 . LYS . 51988 1
63 . LYS . 51988 1
64 . VAL . 51988 1
65 . SER . 51988 1
66 . ALA . 51988 1
67 . GLU . 51988 1
68 . GLU . 51988 1
69 . PHE . 51988 1
70 . LYS . 51988 1
71 . GLU . 51988 1
72 . LEU . 51988 1
73 . ALA . 51988 1
74 . LYS . 51988 1
75 . ARG . 51988 1
76 . LYS . 51988 1
77 . ASN . 51988 1
78 . ASP . 51988 1
79 . ASN . 51988 1
80 . TYR . 51988 1
81 . VAL . 51988 1
82 . LYS . 51988 1
83 . MET . 51988 1
84 . ILE . 51988 1
85 . GLN . 51988 1
86 . ASP . 51988 1
87 . VAL . 51988 1
88 . SER . 51988 1
89 . PRO . 51988 1
90 . ALA . 51988 1
91 . ASP . 51988 1
92 . VAL . 51988 1
93 . TYR . 51988 1
94 . PRO . 51988 1
95 . GLY . 51988 1
96 . ILE . 51988 1
97 . LEU . 51988 1
98 . GLN . 51988 1
99 . LEU . 51988 1
100 . LEU . 51988 1
101 . LYS . 51988 1
102 . ASP . 51988 1
103 . LEU . 51988 1
104 . ARG . 51988 1
105 . SER . 51988 1
106 . ASN . 51988 1
107 . LYS . 51988 1
108 . ILE . 51988 1
109 . LYS . 51988 1
110 . ILE . 51988 1
111 . ALA . 51988 1
112 . LEU . 51988 1
113 . ALA . 51988 1
114 . SER . 51988 1
115 . ALA . 51988 1
116 . SER . 51988 1
117 . LYS . 51988 1
118 . ASN . 51988 1
119 . GLY . 51988 1
120 . PRO . 51988 1
121 . PHE . 51988 1
122 . LEU . 51988 1
123 . LEU . 51988 1
124 . GLU . 51988 1
125 . ARG . 51988 1
126 . MET . 51988 1
127 . ASN . 51988 1
128 . LEU . 51988 1
129 . THR . 51988 1
130 . GLY . 51988 1
131 . TYR . 51988 1
132 . PHE . 51988 1
133 . ASP . 51988 1
134 . ALA . 51988 1
135 . ILE . 51988 1
136 . ALA . 51988 1
137 . ASP . 51988 1
138 . PRO . 51988 1
139 . ALA . 51988 1
140 . GLU . 51988 1
141 . VAL . 51988 1
142 . ALA . 51988 1
143 . ALA . 51988 1
144 . SER . 51988 1
145 . LYS . 51988 1
146 . ALA . 51988 1
147 . ALA . 51988 1
148 . PRO . 51988 1
149 . ASP . 51988 1
150 . ILE . 51988 1
151 . PHE . 51988 1
152 . ILE . 51988 1
153 . ALA . 51988 1
154 . ALA . 51988 1
155 . ALA . 51988 1
156 . HIS . 51988 1
157 . ALA . 51988 1
158 . VAL . 51988 1
159 . GLY . 51988 1
160 . VAL . 51988 1
161 . ALA . 51988 1
162 . PRO . 51988 1
163 . SER . 51988 1
164 . GLU . 51988 1
165 . SER . 51988 1
166 . ILE . 51988 1
167 . GLY . 51988 1
168 . LEU . 51988 1
169 . GLU . 51988 1
170 . ASP . 51988 1
171 . SER . 51988 1
172 . GLN . 51988 1
173 . ALA . 51988 1
174 . GLY . 51988 1
175 . ILE . 51988 1
176 . GLN . 51988 1
177 . ALA . 51988 1
178 . ILE . 51988 1
179 . LYS . 51988 1
180 . ASP . 51988 1
181 . SER . 51988 1
182 . GLY . 51988 1
183 . ALA . 51988 1
184 . LEU . 51988 1
185 . PRO . 51988 1
186 . ILE . 51988 1
187 . GLY . 51988 1
188 . VAL . 51988 1
189 . GLY . 51988 1
190 . ARG . 51988 1
191 . PRO . 51988 1
192 . GLU . 51988 1
193 . ASP . 51988 1
194 . LEU . 51988 1
195 . GLY . 51988 1
196 . ASP . 51988 1
197 . ASP . 51988 1
198 . ILE . 51988 1
199 . VAL . 51988 1
200 . ILE . 51988 1
201 . VAL . 51988 1
202 . PRO . 51988 1
203 . ASP . 51988 1
204 . THR . 51988 1
205 . SER . 51988 1
206 . HIS . 51988 1
207 . TYR . 51988 1
208 . THR . 51988 1
209 . LEU . 51988 1
210 . GLU . 51988 1
211 . PHE . 51988 1
212 . LEU . 51988 1
213 . LYS . 51988 1
214 . GLU . 51988 1
215 . VAL . 51988 1
216 . TRP . 51988 1
217 . LEU . 51988 1
218 . GLN . 51988 1
219 . LYS . 51988 1
220 . GLN . 51988 1
221 . LYS . 51988 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 51988 1
. PHE 2 2 51988 1
. LYS 3 3 51988 1
. ALA 4 4 51988 1
. VAL 5 5 51988 1
. LEU 6 6 51988 1
. PHE 7 7 51988 1
. ASP 8 8 51988 1
. LEU 9 9 51988 1
. ASN 10 10 51988 1
. GLY 11 11 51988 1
. VAL 12 12 51988 1
. ILE 13 13 51988 1
. THR 14 14 51988 1
. ASP 15 15 51988 1
. THR 16 16 51988 1
. ALA 17 17 51988 1
. GLU 18 18 51988 1
. TYR 19 19 51988 1
. HIS 20 20 51988 1
. PHE 21 21 51988 1
. ARG 22 22 51988 1
. ALA 23 23 51988 1
. TRP 24 24 51988 1
. LYS 25 25 51988 1
. ALA 26 26 51988 1
. LEU 27 27 51988 1
. ALA 28 28 51988 1
. GLU 29 29 51988 1
. GLU 30 30 51988 1
. ILE 31 31 51988 1
. GLY 32 32 51988 1
. ILE 33 33 51988 1
. ASN 34 34 51988 1
. GLY 35 35 51988 1
. VAL 36 36 51988 1
. ASP 37 37 51988 1
. ARG 38 38 51988 1
. GLN 39 39 51988 1
. PHE 40 40 51988 1
. ASN 41 41 51988 1
. GLU 42 42 51988 1
. GLN 43 43 51988 1
. LEU 44 44 51988 1
. LYS 45 45 51988 1
. GLY 46 46 51988 1
. VAL 47 47 51988 1
. SER 48 48 51988 1
. ARG 49 49 51988 1
. GLU 50 50 51988 1
. ASP 51 51 51988 1
. SER 52 52 51988 1
. LEU 53 53 51988 1
. GLN 54 54 51988 1
. LYS 55 55 51988 1
. ILE 56 56 51988 1
. LEU 57 57 51988 1
. ASP 58 58 51988 1
. LEU 59 59 51988 1
. ALA 60 60 51988 1
. ASP 61 61 51988 1
. LYS 62 62 51988 1
. LYS 63 63 51988 1
. VAL 64 64 51988 1
. SER 65 65 51988 1
. ALA 66 66 51988 1
. GLU 67 67 51988 1
. GLU 68 68 51988 1
. PHE 69 69 51988 1
. LYS 70 70 51988 1
. GLU 71 71 51988 1
. LEU 72 72 51988 1
. ALA 73 73 51988 1
. LYS 74 74 51988 1
. ARG 75 75 51988 1
. LYS 76 76 51988 1
. ASN 77 77 51988 1
. ASP 78 78 51988 1
. ASN 79 79 51988 1
. TYR 80 80 51988 1
. VAL 81 81 51988 1
. LYS 82 82 51988 1
. MET 83 83 51988 1
. ILE 84 84 51988 1
. GLN 85 85 51988 1
. ASP 86 86 51988 1
. VAL 87 87 51988 1
. SER 88 88 51988 1
. PRO 89 89 51988 1
. ALA 90 90 51988 1
. ASP 91 91 51988 1
. VAL 92 92 51988 1
. TYR 93 93 51988 1
. PRO 94 94 51988 1
. GLY 95 95 51988 1
. ILE 96 96 51988 1
. LEU 97 97 51988 1
. GLN 98 98 51988 1
. LEU 99 99 51988 1
. LEU 100 100 51988 1
. LYS 101 101 51988 1
. ASP 102 102 51988 1
. LEU 103 103 51988 1
. ARG 104 104 51988 1
. SER 105 105 51988 1
. ASN 106 106 51988 1
. LYS 107 107 51988 1
. ILE 108 108 51988 1
. LYS 109 109 51988 1
. ILE 110 110 51988 1
. ALA 111 111 51988 1
. LEU 112 112 51988 1
. ALA 113 113 51988 1
. SER 114 114 51988 1
. ALA 115 115 51988 1
. SER 116 116 51988 1
. LYS 117 117 51988 1
. ASN 118 118 51988 1
. GLY 119 119 51988 1
. PRO 120 120 51988 1
. PHE 121 121 51988 1
. LEU 122 122 51988 1
. LEU 123 123 51988 1
. GLU 124 124 51988 1
. ARG 125 125 51988 1
. MET 126 126 51988 1
. ASN 127 127 51988 1
. LEU 128 128 51988 1
. THR 129 129 51988 1
. GLY 130 130 51988 1
. TYR 131 131 51988 1
. PHE 132 132 51988 1
. ASP 133 133 51988 1
. ALA 134 134 51988 1
. ILE 135 135 51988 1
. ALA 136 136 51988 1
. ASP 137 137 51988 1
. PRO 138 138 51988 1
. ALA 139 139 51988 1
. GLU 140 140 51988 1
. VAL 141 141 51988 1
. ALA 142 142 51988 1
. ALA 143 143 51988 1
. SER 144 144 51988 1
. LYS 145 145 51988 1
. ALA 146 146 51988 1
. ALA 147 147 51988 1
. PRO 148 148 51988 1
. ASP 149 149 51988 1
. ILE 150 150 51988 1
. PHE 151 151 51988 1
. ILE 152 152 51988 1
. ALA 153 153 51988 1
. ALA 154 154 51988 1
. ALA 155 155 51988 1
. HIS 156 156 51988 1
. ALA 157 157 51988 1
. VAL 158 158 51988 1
. GLY 159 159 51988 1
. VAL 160 160 51988 1
. ALA 161 161 51988 1
. PRO 162 162 51988 1
. SER 163 163 51988 1
. GLU 164 164 51988 1
. SER 165 165 51988 1
. ILE 166 166 51988 1
. GLY 167 167 51988 1
. LEU 168 168 51988 1
. GLU 169 169 51988 1
. ASP 170 170 51988 1
. SER 171 171 51988 1
. GLN 172 172 51988 1
. ALA 173 173 51988 1
. GLY 174 174 51988 1
. ILE 175 175 51988 1
. GLN 176 176 51988 1
. ALA 177 177 51988 1
. ILE 178 178 51988 1
. LYS 179 179 51988 1
. ASP 180 180 51988 1
. SER 181 181 51988 1
. GLY 182 182 51988 1
. ALA 183 183 51988 1
. LEU 184 184 51988 1
. PRO 185 185 51988 1
. ILE 186 186 51988 1
. GLY 187 187 51988 1
. VAL 188 188 51988 1
. GLY 189 189 51988 1
. ARG 190 190 51988 1
. PRO 191 191 51988 1
. GLU 192 192 51988 1
. ASP 193 193 51988 1
. LEU 194 194 51988 1
. GLY 195 195 51988 1
. ASP 196 196 51988 1
. ASP 197 197 51988 1
. ILE 198 198 51988 1
. VAL 199 199 51988 1
. ILE 200 200 51988 1
. VAL 201 201 51988 1
. PRO 202 202 51988 1
. ASP 203 203 51988 1
. THR 204 204 51988 1
. SER 205 205 51988 1
. HIS 206 206 51988 1
. TYR 207 207 51988 1
. THR 208 208 51988 1
. LEU 209 209 51988 1
. GLU 210 210 51988 1
. PHE 211 211 51988 1
. LEU 212 212 51988 1
. LYS 213 213 51988 1
. GLU 214 214 51988 1
. VAL 215 215 51988 1
. TRP 216 216 51988 1
. LEU 217 217 51988 1
. GLN 218 218 51988 1
. LYS 219 219 51988 1
. GLN 220 220 51988 1
. LYS 221 221 51988 1
stop_
save_
save_entity_MG
_Entity.Sf_category entity
_Entity.Sf_framecode entity_MG
_Entity.Entry_ID 51988
_Entity.ID 2
_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 2
_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 51988 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'MAGNESIUM ION' BMRB 51988 2
MG 'Three letter code' 51988 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 MG $chem_comp_MG 51988 2
stop_
save_
save_entity_B16
_Entity.Sf_category entity
_Entity.Sf_framecode entity_B16
_Entity.Entry_ID 51988
_Entity.ID 3
_Entity.BMRB_code B16
_Entity.Name entity_B16
_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 B16
_Entity.Nonpolymer_comp_label $chem_comp_B16
_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 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
1,6-di-O-phosphono-beta-D-glucopyranose BMRB 51988 3
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
1,6-di-O-phosphono-beta-D-glucopyranose BMRB 51988 3
B16 'Three letter code' 51988 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 B16 $chem_comp_B16 51988 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 51988
_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 . 51988 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 51988
_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(+) . . . 51988 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_MG
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_MG
_Chem_comp.Entry_ID 51988
_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 51988 MG
JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 51988 MG
[Mg++] SMILES CACTVS 3.341 51988 MG
[Mg++] SMILES_CANONICAL CACTVS 3.341 51988 MG
[Mg+2] SMILES ACDLabs 10.04 51988 MG
[Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 51988 MG
[Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51988 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 51988 MG
'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51988 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 . 51988 MG
stop_
save_
save_chem_comp_B16
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_B16
_Chem_comp.Entry_ID 51988
_Chem_comp.ID B16
_Chem_comp.Provenance PDB
_Chem_comp.Name 1,6-di-O-phosphono-beta-D-glucopyranose
_Chem_comp.Type D-SACCHARIDE
_Chem_comp.BMRB_code B16
_Chem_comp.PDB_code B16
_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 B16
_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/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,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 .
_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 Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2I55
_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
C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.6 51988 B16
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51988 B16
;
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1
;
InChI InChI 1.03 51988 B16
O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O SMILES ACDLabs 12.01 51988 B16
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 51988 B16
O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)(O)=O)[CH]1O SMILES CACTVS 3.370 51988 B16
RWHOZGRAXYWRNX-DVKNGEFBSA-N InChIKey InChI 1.03 51988 B16
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-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 51988 B16
'[(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51988 B16
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
P P P P . P . . N 0 . . . 1 N N . . . . 18.846 . -4.563 . -5.173 . 3.938 -0.766 -0.015 1 . 51988 B16
P' P' P' P* . P . . N 0 . . . 1 N N . . . . 24.422 . -4.793 . 0.464 . -2.632 -2.191 -0.048 2 . 51988 B16
C1 C1 C1 C1 . C . . S 0 . . . 1 N N . . . . 22.631 . -3.766 . -1.155 . -1.691 0.310 -0.025 3 . 51988 B16
O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 23.874 . -4.393 . -0.991 . -2.422 -0.738 0.614 4 . 51988 B16
C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 22.776 . -2.451 . -1.874 . -2.259 1.665 0.406 5 . 51988 B16
O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 23.961 . -1.803 . -1.439 . -3.618 1.771 -0.020 6 . 51988 B16
C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . 21.522 . -1.708 . -1.450 . -1.432 2.784 -0.235 7 . 51988 B16
O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 21.558 . -0.357 . -1.917 . -1.908 4.051 0.221 8 . 51988 B16
C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 20.288 . -2.513 . -1.910 . 0.036 2.613 0.167 9 . 51988 B16
O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 19.177 . -2.071 . -1.128 . 0.828 3.609 -0.485 10 . 51988 B16
C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 20.390 . -4.051 . -1.707 . 0.515 1.222 -0.256 11 . 51988 B16
O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 21.722 . -4.533 . -1.920 . -0.315 0.229 0.351 12 . 51988 B16
C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 19.432 . -4.876 . -2.569 . 1.963 1.021 0.195 13 . 51988 B16
O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 19.844 . -4.788 . -3.927 . 2.447 -0.229 -0.299 14 . 51988 B16
O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 18.541 . -5.990 . -5.617 . 4.119 -1.038 1.561 15 . 51988 B16
O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.692 . -3.818 . -6.188 . 4.180 -2.135 -0.828 16 . 51988 B16
O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 17.681 . -3.755 . -4.642 . 4.921 0.250 -0.456 17 . 51988 B16
O1X O1X O1X O1X . O . . N 0 . . . 1 N N . . . . 24.675 . -6.277 . 0.368 . -3.521 -2.050 -1.383 18 . 51988 B16
O2X O2X O2X O2X . O . . N 0 . . . 1 N N . . . . 25.634 . -3.923 . 0.435 . -1.314 -2.771 -0.392 19 . 51988 B16
O3X O3X O3X O3X . O . . N 0 . . . 1 N N . . . . 23.417 . -4.450 . 1.514 . -3.385 -3.154 0.999 20 . 51988 B16
H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 22.191 . -3.565 . -0.167 . -1.779 0.207 -1.107 21 . 51988 B16
H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 22.775 . -2.608 . -2.963 . -2.209 1.751 1.492 22 . 51988 B16
HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 24.053 . -0.973 . -1.892 . -4.199 1.090 0.345 23 . 51988 B16
H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 21.506 . -1.695 . -0.350 . -1.523 2.728 -1.320 24 . 51988 B16
HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 20.768 . 0.094 . -1.644 . -2.835 4.223 0.006 25 . 51988 B16
H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 20.110 . -2.310 . -2.976 . 0.133 2.720 1.247 26 . 51988 B16
HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N N . . . . 18.397 . -2.548 . -1.387 . 0.576 4.516 -0.266 27 . 51988 B16
H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 20.122 . -4.246 . -0.658 . 0.456 1.131 -1.341 28 . 51988 B16
H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 19.454 . -5.927 . -2.244 . 2.580 1.830 -0.195 29 . 51988 B16
H6A H6A H6A H6A . H . . N 0 . . . 1 N N . . . . 18.410 . -4.482 . -2.467 . 2.008 1.023 1.284 30 . 51988 B16
HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 N N . . . . 17.617 . -6.172 . -5.489 . 3.506 -1.695 1.920 31 . 51988 B16
HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 N N . . . . 19.335 . -2.947 . -6.320 . 5.060 -2.516 -0.703 32 . 51988 B16
HO1X HO1X HO1X HO1X . H . . N 0 . . . 0 N N . . . . 25.609 . -6.436 . 0.301 . -4.399 -1.676 -1.232 33 . 51988 B16
HO3X HO3X HO3X HO3X . H . . N 0 . . . 0 N N . . . . 23.724 . -3.703 . 2.014 . -3.545 -4.048 0.667 34 . 51988 B16
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 . SING P O6 N N 1 . 51988 B16
2 . SING P O1P N N 2 . 51988 B16
3 . SING P O2P N N 3 . 51988 B16
4 . DOUB P O3P N N 4 . 51988 B16
5 . SING P' O1 N N 5 . 51988 B16
6 . SING P' O1X N N 6 . 51988 B16
7 . DOUB P' O2X N N 7 . 51988 B16
8 . SING P' O3X N N 8 . 51988 B16
9 . SING C1 O1 N N 9 . 51988 B16
10 . SING C1 C2 N N 10 . 51988 B16
11 . SING C1 O5 N N 11 . 51988 B16
12 . SING C2 O2 N N 12 . 51988 B16
13 . SING C2 C3 N N 13 . 51988 B16
14 . SING C3 O3 N N 14 . 51988 B16
15 . SING C3 C4 N N 15 . 51988 B16
16 . SING C4 O4 N N 16 . 51988 B16
17 . SING C4 C5 N N 17 . 51988 B16
18 . SING C5 O5 N N 18 . 51988 B16
19 . SING C5 C6 N N 19 . 51988 B16
20 . SING C6 O6 N N 20 . 51988 B16
21 . SING C1 H1 N N 21 . 51988 B16
22 . SING C2 H2 N N 22 . 51988 B16
23 . SING O2 HO2 N N 23 . 51988 B16
24 . SING C3 H3 N N 24 . 51988 B16
25 . SING O3 HO3 N N 25 . 51988 B16
26 . SING C4 H4 N N 26 . 51988 B16
27 . SING O4 HO4 N N 27 . 51988 B16
28 . SING C5 H5 N N 28 . 51988 B16
29 . SING C6 H6 N N 29 . 51988 B16
30 . SING C6 H6A N N 30 . 51988 B16
31 . SING O1P HO1P N N 31 . 51988 B16
32 . SING O2P HO2P N N 32 . 51988 B16
33 . SING O1X HO1X N N 33 . 51988 B16
34 . SING O3X HO3X N N 34 . 51988 B16
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 51988
_Sample.ID 1
_Sample.Name '2H 13C 15N sample 100 mM MgCl2'
_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 . . 0.7 . . mM . . . . 51988 1
2 'beta-glucose 1,6-bisphosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 51988 1
3 'magnesium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51988 1
4 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 51988 1
5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 51988 1
6 TSP d4 . . . . . . 1 . . mM . . . . 51988 1
7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51988 1
8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51988 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 51988
_Sample.ID 2
_Sample.Name '2H 13C 15N sample 5 mM MgCl2'
_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 . . . . 51988 2
2 'beta-glucose 1,6-bisphosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 51988 2
3 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51988 2
4 'potassium HEPES' 'natural abundance' . . . . . . 50 . . mM . . . . 51988 2
5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 51988 2
6 TSP d4 . . . . . . 1 . . mM . . . . 51988 2
7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51988 2
8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51988 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 51988
_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 51988 1
pressure 1 . atm 51988 1
temperature 298 . K 51988 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 51988
_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 . 51988 1
processing . 51988 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 51988
_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' . 51988 2
'data analysis' . 51988 2
'peak picking' . 51988 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 51988
_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 51988
_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 . . . . . . . . . . . . . . . . . 51988 1
2 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
3 '3D HN(CA)CO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
4 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
5 '3D HNCACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
6 '3D HN(CO)CACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
7 '1D 1H' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
8 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
9 '3D HN(CA)CO' yes yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
10 '3D HNCO' yes yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
11 '3D HNCACB' yes yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
12 '3D HN(CO)CACB' yes yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
13 '3D (H)N(COCA)NNH' yes yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 1
14 '3D H(NCOCA)NNH' yes yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51988 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
1 '1D 1H' bpgm_d10np146a_gbp_100_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6000_1d 51988 1
2 '2D 1H-15N TROSY' bpgm_d10np146a_gbp_100_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6001_trosy 51988 1
3 '3D HN(CA)CO' bpgm_d10np146a_gbp_100_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6002_hncaco 51988 1
4 '3D HNCO' bpgm_d10np146a_gbp_100_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6003_hnco 51988 1
5 '3D HNCACB' bpgm_d10np146a_gbp_100_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6006_hncacb 51988 1
6 '3D HN(CO)CACB' bpgm_d10np146a_gbp_100_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6007_hncocacb 51988 1
7 '1D 1H' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6000_1d 51988 1
8 '2D 1H-15N TROSY' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6004_trosy 51988 1
9 '3D HN(CA)CO' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6008_hncaco 51988 1
10 '3D HNCO' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6011_hnco 51988 1
11 '3D HNCACB' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6014_hncacb 51988 1
12 '3D HN(CO)CACB' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6017_hncocacb 51988 1
13 '3D (H)N(COCA)NNH' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6020_(h)n(coca)nnh 51988 1
14 '3D H(NCOCA)NNH' bpgm_d10np146a_gbp_5_mgcl2_time_domain_data.zip . 'NMR experiment directory' . 6023_h(ncoca)nnh 51988 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 51988
_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 . . . . . 51988 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51988 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51988 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 51988
_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 0.050
_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
8 '2D 1H-15N TROSY' . . . 51988 1
9 '3D HN(CA)CO' . . . 51988 1
10 '3D HNCO' . . . 51988 1
11 '3D HNCACB' . . . 51988 1
12 '3D HN(CO)CACB' . . . 51988 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' . . . 51988 1
'TROSY offset' 'amide nitrogens' . . . 51988 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 . . 51988 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 1 1 MET C C 13 174.604 0.050 . 1 . . . . . 1 MET C . 51988 1
2 . 1 . 1 2 2 PHE H H 1 5.285 0.005 . 1 . . . . . 2 PHE HN . 51988 1
3 . 1 . 1 2 2 PHE C C 13 173.886 0.050 . 1 . . . . . 2 PHE C . 51988 1
4 . 1 . 1 2 2 PHE CA C 13 55.613 0.050 . 1 . . . . . 2 PHE CA . 51988 1
5 . 1 . 1 2 2 PHE CB C 13 35.956 0.050 . 1 . . . . . 2 PHE CB . 51988 1
6 . 1 . 1 2 2 PHE N N 15 117.185 0.050 . 1 . . . . . 2 PHE N . 51988 1
7 . 1 . 1 3 3 LYS H H 1 8.815 0.005 . 1 . . . . . 3 LYS HN . 51988 1
8 . 1 . 1 3 3 LYS C C 13 176.613 0.050 . 1 . . . . . 3 LYS C . 51988 1
9 . 1 . 1 3 3 LYS CA C 13 55.609 0.050 . 1 . . . . . 3 LYS CA . 51988 1
10 . 1 . 1 3 3 LYS CB C 13 35.643 0.050 . 1 . . . . . 3 LYS CB . 51988 1
11 . 1 . 1 3 3 LYS N N 15 116.203 0.050 . 1 . . . . . 3 LYS N . 51988 1
12 . 1 . 1 4 4 ALA H H 1 7.699 0.005 . 1 . . . . . 4 ALA HN . 51988 1
13 . 1 . 1 4 4 ALA C C 13 175.304 0.050 . 1 . . . . . 4 ALA C . 51988 1
14 . 1 . 1 4 4 ALA CA C 13 50.727 0.050 . 1 . . . . . 4 ALA CA . 51988 1
15 . 1 . 1 4 4 ALA CB C 13 22.638 0.050 . 1 . . . . . 4 ALA CB . 51988 1
16 . 1 . 1 4 4 ALA N N 15 121.266 0.050 . 1 . . . . . 4 ALA N . 51988 1
17 . 1 . 1 5 5 VAL H H 1 8.651 0.005 . 1 . . . . . 5 VAL HN . 51988 1
18 . 1 . 1 5 5 VAL C C 13 172.750 0.050 . 1 . . . . . 5 VAL C . 51988 1
19 . 1 . 1 5 5 VAL CA C 13 60.824 0.050 . 1 . . . . . 5 VAL CA . 51988 1
20 . 1 . 1 5 5 VAL CB C 13 32.809 0.050 . 1 . . . . . 5 VAL CB . 51988 1
21 . 1 . 1 5 5 VAL N N 15 119.895 0.050 . 1 . . . . . 5 VAL N . 51988 1
22 . 1 . 1 6 6 LEU H H 1 9.293 0.005 . 1 . . . . . 6 LEU HN . 51988 1
23 . 1 . 1 6 6 LEU C C 13 175.605 0.050 . 1 . . . . . 6 LEU C . 51988 1
24 . 1 . 1 6 6 LEU CA C 13 51.502 0.050 . 1 . . . . . 6 LEU CA . 51988 1
25 . 1 . 1 6 6 LEU CB C 13 40.093 0.050 . 1 . . . . . 6 LEU CB . 51988 1
26 . 1 . 1 6 6 LEU N N 15 126.013 0.050 . 1 . . . . . 6 LEU N . 51988 1
27 . 1 . 1 7 7 PHE H H 1 9.600 0.005 . 1 . . . . . 7 PHE HN . 51988 1
28 . 1 . 1 7 7 PHE C C 13 176.538 0.050 . 1 . . . . . 7 PHE C . 51988 1
29 . 1 . 1 7 7 PHE CA C 13 59.151 0.050 . 1 . . . . . 7 PHE CA . 51988 1
30 . 1 . 1 7 7 PHE CB C 13 40.755 0.050 . 1 . . . . . 7 PHE CB . 51988 1
31 . 1 . 1 7 7 PHE N N 15 122.305 0.050 . 1 . . . . . 7 PHE N . 51988 1
32 . 1 . 1 8 8 ASP H H 1 7.096 0.005 . 1 . . . . . 8 ASP HN . 51988 1
33 . 1 . 1 8 8 ASP C C 13 173.847 0.050 . 1 . . . . . 8 ASP C . 51988 1
34 . 1 . 1 8 8 ASP CA C 13 54.434 0.050 . 1 . . . . . 8 ASP CA . 51988 1
35 . 1 . 1 8 8 ASP CB C 13 44.462 0.050 . 1 . . . . . 8 ASP CB . 51988 1
36 . 1 . 1 8 8 ASP N N 15 122.285 0.050 . 1 . . . . . 8 ASP N . 51988 1
37 . 1 . 1 9 9 LEU H H 1 7.540 0.005 . 1 . . . . . 9 LEU HN . 51988 1
38 . 1 . 1 9 9 LEU C C 13 178.946 0.050 . 1 . . . . . 9 LEU C . 51988 1
39 . 1 . 1 9 9 LEU CA C 13 56.715 0.050 . 1 . . . . . 9 LEU CA . 51988 1
40 . 1 . 1 9 9 LEU CB C 13 42.855 0.050 . 1 . . . . . 9 LEU CB . 51988 1
41 . 1 . 1 9 9 LEU N N 15 116.837 0.050 . 1 . . . . . 9 LEU N . 51988 1
42 . 1 . 1 10 10 ASN H H 1 10.237 0.005 . 1 . . . . . 10 ASN HN . 51988 1
43 . 1 . 1 10 10 ASN C C 13 173.930 0.050 . 1 . . . . . 10 ASN C . 51988 1
44 . 1 . 1 10 10 ASN CA C 13 55.489 0.050 . 1 . . . . . 10 ASN CA . 51988 1
45 . 1 . 1 10 10 ASN CB C 13 38.273 0.050 . 1 . . . . . 10 ASN CB . 51988 1
46 . 1 . 1 10 10 ASN N N 15 122.660 0.050 . 1 . . . . . 10 ASN N . 51988 1
47 . 1 . 1 11 11 GLY H H 1 10.310 0.005 . 1 . . . . . 11 GLY HN . 51988 1
48 . 1 . 1 11 11 GLY C C 13 171.661 0.050 . 1 . . . . . 11 GLY C . 51988 1
49 . 1 . 1 11 11 GLY CA C 13 44.026 0.050 . 1 . . . . . 11 GLY CA . 51988 1
50 . 1 . 1 11 11 GLY N N 15 116.278 0.050 . 1 . . . . . 11 GLY N . 51988 1
51 . 1 . 1 12 12 VAL H H 1 7.553 0.005 . 1 . . . . . 12 VAL HN . 51988 1
52 . 1 . 1 12 12 VAL C C 13 172.313 0.050 . 1 . . . . . 12 VAL C . 51988 1
53 . 1 . 1 12 12 VAL CA C 13 64.007 0.050 . 1 . . . . . 12 VAL CA . 51988 1
54 . 1 . 1 12 12 VAL CB C 13 33.391 0.050 . 1 . . . . . 12 VAL CB . 51988 1
55 . 1 . 1 12 12 VAL N N 15 118.049 0.050 . 1 . . . . . 12 VAL N . 51988 1
56 . 1 . 1 13 13 ILE H H 1 7.922 0.005 . 1 . . . . . 13 ILE HN . 51988 1
57 . 1 . 1 13 13 ILE C C 13 175.634 0.050 . 1 . . . . . 13 ILE C . 51988 1
58 . 1 . 1 13 13 ILE CA C 13 64.168 0.050 . 1 . . . . . 13 ILE CA . 51988 1
59 . 1 . 1 13 13 ILE CB C 13 38.181 0.050 . 1 . . . . . 13 ILE CB . 51988 1
60 . 1 . 1 13 13 ILE N N 15 116.679 0.050 . 1 . . . . . 13 ILE N . 51988 1
61 . 1 . 1 14 14 THR H H 1 7.616 0.005 . 1 . . . . . 14 THR HN . 51988 1
62 . 1 . 1 14 14 THR C C 13 173.065 0.050 . 1 . . . . . 14 THR C . 51988 1
63 . 1 . 1 14 14 THR CA C 13 58.207 0.050 . 1 . . . . . 14 THR CA . 51988 1
64 . 1 . 1 14 14 THR CB C 13 67.177 0.050 . 1 . . . . . 14 THR CB . 51988 1
65 . 1 . 1 14 14 THR N N 15 110.327 0.050 . 1 . . . . . 14 THR N . 51988 1
66 . 1 . 1 15 15 ASP H H 1 8.171 0.005 . 1 . . . . . 15 ASP HN . 51988 1
67 . 1 . 1 15 15 ASP C C 13 176.162 0.050 . 1 . . . . . 15 ASP C . 51988 1
68 . 1 . 1 15 15 ASP CA C 13 56.056 0.050 . 1 . . . . . 15 ASP CA . 51988 1
69 . 1 . 1 15 15 ASP CB C 13 42.451 0.050 . 1 . . . . . 15 ASP CB . 51988 1
70 . 1 . 1 15 15 ASP N N 15 119.243 0.050 . 1 . . . . . 15 ASP N . 51988 1
71 . 1 . 1 16 16 THR H H 1 8.730 0.005 . 1 . . . . . 16 THR HN . 51988 1
72 . 1 . 1 16 16 THR C C 13 174.523 0.050 . 1 . . . . . 16 THR C . 51988 1
73 . 1 . 1 16 16 THR CA C 13 60.700 0.050 . 1 . . . . . 16 THR CA . 51988 1
74 . 1 . 1 16 16 THR CB C 13 68.846 0.050 . 1 . . . . . 16 THR CB . 51988 1
75 . 1 . 1 16 16 THR N N 15 117.259 0.050 . 1 . . . . . 16 THR N . 51988 1
76 . 1 . 1 17 17 ALA H H 1 8.675 0.005 . 1 . . . . . 17 ALA HN . 51988 1
77 . 1 . 1 17 17 ALA C C 13 180.097 0.050 . 1 . . . . . 17 ALA C . 51988 1
78 . 1 . 1 17 17 ALA CA C 13 55.484 0.050 . 1 . . . . . 17 ALA CA . 51988 1
79 . 1 . 1 17 17 ALA CB C 13 19.029 0.050 . 1 . . . . . 17 ALA CB . 51988 1
80 . 1 . 1 17 17 ALA N N 15 128.244 0.050 . 1 . . . . . 17 ALA N . 51988 1
81 . 1 . 1 18 18 GLU H H 1 9.052 0.005 . 1 . . . . . 18 GLU HN . 51988 1
82 . 1 . 1 18 18 GLU C C 13 178.504 0.050 . 1 . . . . . 18 GLU C . 51988 1
83 . 1 . 1 18 18 GLU CA C 13 58.620 0.050 . 1 . . . . . 18 GLU CA . 51988 1
84 . 1 . 1 18 18 GLU CB C 13 28.218 0.050 . 1 . . . . . 18 GLU CB . 51988 1
85 . 1 . 1 18 18 GLU N N 15 118.584 0.050 . 1 . . . . . 18 GLU N . 51988 1
86 . 1 . 1 19 19 TYR H H 1 7.293 0.005 . 1 . . . . . 19 TYR HN . 51988 1
87 . 1 . 1 19 19 TYR C C 13 178.663 0.050 . 1 . . . . . 19 TYR C . 51988 1
88 . 1 . 1 19 19 TYR CA C 13 58.562 0.050 . 1 . . . . . 19 TYR CA . 51988 1
89 . 1 . 1 19 19 TYR CB C 13 36.319 0.050 . 1 . . . . . 19 TYR CB . 51988 1
90 . 1 . 1 19 19 TYR N N 15 118.551 0.050 . 1 . . . . . 19 TYR N . 51988 1
91 . 1 . 1 20 20 HIS H H 1 8.199 0.005 . 1 . . . . . 20 HIS HN . 51988 1
92 . 1 . 1 20 20 HIS C C 13 177.315 0.050 . 1 . . . . . 20 HIS C . 51988 1
93 . 1 . 1 20 20 HIS CA C 13 61.722 0.050 . 1 . . . . . 20 HIS CA . 51988 1
94 . 1 . 1 20 20 HIS CB C 13 30.927 0.050 . 1 . . . . . 20 HIS CB . 51988 1
95 . 1 . 1 20 20 HIS N N 15 119.695 0.050 . 1 . . . . . 20 HIS N . 51988 1
96 . 1 . 1 21 21 PHE H H 1 8.807 0.005 . 1 . . . . . 21 PHE HN . 51988 1
97 . 1 . 1 21 21 PHE C C 13 176.753 0.050 . 1 . . . . . 21 PHE C . 51988 1
98 . 1 . 1 21 21 PHE CA C 13 59.809 0.050 . 1 . . . . . 21 PHE CA . 51988 1
99 . 1 . 1 21 21 PHE CB C 13 37.730 0.050 . 1 . . . . . 21 PHE CB . 51988 1
100 . 1 . 1 21 21 PHE N N 15 118.172 0.050 . 1 . . . . . 21 PHE N . 51988 1
101 . 1 . 1 22 22 ARG H H 1 8.399 0.005 . 1 . . . . . 22 ARG HN . 51988 1
102 . 1 . 1 22 22 ARG C C 13 179.793 0.050 . 1 . . . . . 22 ARG C . 51988 1
103 . 1 . 1 22 22 ARG CA C 13 59.225 0.050 . 1 . . . . . 22 ARG CA . 51988 1
104 . 1 . 1 22 22 ARG CB C 13 29.721 0.050 . 1 . . . . . 22 ARG CB . 51988 1
105 . 1 . 1 22 22 ARG N N 15 117.608 0.050 . 1 . . . . . 22 ARG N . 51988 1
106 . 1 . 1 23 23 ALA H H 1 8.275 0.005 . 1 . . . . . 23 ALA HN . 51988 1
107 . 1 . 1 23 23 ALA C C 13 180.275 0.050 . 1 . . . . . 23 ALA C . 51988 1
108 . 1 . 1 23 23 ALA CA C 13 54.495 0.050 . 1 . . . . . 23 ALA CA . 51988 1
109 . 1 . 1 23 23 ALA CB C 13 18.316 0.050 . 1 . . . . . 23 ALA CB . 51988 1
110 . 1 . 1 23 23 ALA N N 15 121.950 0.050 . 1 . . . . . 23 ALA N . 51988 1
111 . 1 . 1 24 24 TRP H H 1 9.114 0.005 . 1 . . . . . 24 TRP HN . 51988 1
112 . 1 . 1 24 24 TRP C C 13 178.683 0.050 . 1 . . . . . 24 TRP C . 51988 1
113 . 1 . 1 24 24 TRP CA C 13 59.541 0.050 . 1 . . . . . 24 TRP CA . 51988 1
114 . 1 . 1 24 24 TRP CB C 13 29.877 0.050 . 1 . . . . . 24 TRP CB . 51988 1
115 . 1 . 1 24 24 TRP N N 15 122.004 0.050 . 1 . . . . . 24 TRP N . 51988 1
116 . 1 . 1 25 25 LYS H H 1 9.058 0.005 . 1 . . . . . 25 LYS HN . 51988 1
117 . 1 . 1 25 25 LYS C C 13 178.158 0.050 . 1 . . . . . 25 LYS C . 51988 1
118 . 1 . 1 25 25 LYS CA C 13 59.538 0.050 . 1 . . . . . 25 LYS CA . 51988 1
119 . 1 . 1 25 25 LYS CB C 13 31.300 0.050 . 1 . . . . . 25 LYS CB . 51988 1
120 . 1 . 1 25 25 LYS N N 15 120.598 0.050 . 1 . . . . . 25 LYS N . 51988 1
121 . 1 . 1 26 26 ALA H H 1 7.615 0.005 . 1 . . . . . 26 ALA HN . 51988 1
122 . 1 . 1 26 26 ALA C C 13 180.690 0.050 . 1 . . . . . 26 ALA C . 51988 1
123 . 1 . 1 26 26 ALA CA C 13 54.243 0.050 . 1 . . . . . 26 ALA CA . 51988 1
124 . 1 . 1 26 26 ALA CB C 13 17.164 0.050 . 1 . . . . . 26 ALA CB . 51988 1
125 . 1 . 1 26 26 ALA N N 15 119.753 0.050 . 1 . . . . . 26 ALA N . 51988 1
126 . 1 . 1 27 27 LEU H H 1 7.527 0.005 . 1 . . . . . 27 LEU HN . 51988 1
127 . 1 . 1 27 27 LEU C C 13 178.570 0.050 . 1 . . . . . 27 LEU C . 51988 1
128 . 1 . 1 27 27 LEU CA C 13 57.073 0.050 . 1 . . . . . 27 LEU CA . 51988 1
129 . 1 . 1 27 27 LEU CB C 13 41.186 0.050 . 1 . . . . . 27 LEU CB . 51988 1
130 . 1 . 1 27 27 LEU N N 15 120.317 0.050 . 1 . . . . . 27 LEU N . 51988 1
131 . 1 . 1 28 28 ALA H H 1 8.797 0.005 . 1 . . . . . 28 ALA HN . 51988 1
132 . 1 . 1 28 28 ALA C C 13 179.991 0.050 . 1 . . . . . 28 ALA C . 51988 1
133 . 1 . 1 28 28 ALA CA C 13 55.069 0.050 . 1 . . . . . 28 ALA CA . 51988 1
134 . 1 . 1 28 28 ALA CB C 13 17.379 0.050 . 1 . . . . . 28 ALA CB . 51988 1
135 . 1 . 1 28 28 ALA N N 15 120.966 0.050 . 1 . . . . . 28 ALA N . 51988 1
136 . 1 . 1 29 29 GLU H H 1 8.344 0.005 . 1 . . . . . 29 GLU HN . 51988 1
137 . 1 . 1 29 29 GLU C C 13 180.306 0.050 . 1 . . . . . 29 GLU C . 51988 1
138 . 1 . 1 29 29 GLU CA C 13 58.667 0.050 . 1 . . . . . 29 GLU CA . 51988 1
139 . 1 . 1 29 29 GLU CB C 13 28.255 0.050 . 1 . . . . . 29 GLU CB . 51988 1
140 . 1 . 1 29 29 GLU N N 15 116.801 0.050 . 1 . . . . . 29 GLU N . 51988 1
141 . 1 . 1 30 30 GLU H H 1 7.821 0.005 . 1 . . . . . 30 GLU HN . 51988 1
142 . 1 . 1 30 30 GLU C C 13 178.962 0.050 . 1 . . . . . 30 GLU C . 51988 1
143 . 1 . 1 30 30 GLU CA C 13 58.964 0.050 . 1 . . . . . 30 GLU CA . 51988 1
144 . 1 . 1 30 30 GLU CB C 13 28.865 0.050 . 1 . . . . . 30 GLU CB . 51988 1
145 . 1 . 1 30 30 GLU N N 15 121.007 0.050 . 1 . . . . . 30 GLU N . 51988 1
146 . 1 . 1 31 31 ILE H H 1 7.679 0.005 . 1 . . . . . 31 ILE HN . 51988 1
147 . 1 . 1 31 31 ILE C C 13 175.957 0.050 . 1 . . . . . 31 ILE C . 51988 1
148 . 1 . 1 31 31 ILE CA C 13 60.870 0.050 . 1 . . . . . 31 ILE CA . 51988 1
149 . 1 . 1 31 31 ILE CB C 13 36.971 0.050 . 1 . . . . . 31 ILE CB . 51988 1
150 . 1 . 1 31 31 ILE N N 15 111.457 0.050 . 1 . . . . . 31 ILE N . 51988 1
151 . 1 . 1 32 32 GLY H H 1 7.600 0.005 . 1 . . . . . 32 GLY HN . 51988 1
152 . 1 . 1 32 32 GLY C C 13 174.538 0.050 . 1 . . . . . 32 GLY C . 51988 1
153 . 1 . 1 32 32 GLY CA C 13 46.056 0.050 . 1 . . . . . 32 GLY CA . 51988 1
154 . 1 . 1 32 32 GLY N N 15 109.889 0.050 . 1 . . . . . 32 GLY N . 51988 1
155 . 1 . 1 33 33 ILE H H 1 8.349 0.005 . 1 . . . . . 33 ILE HN . 51988 1
156 . 1 . 1 33 33 ILE C C 13 175.096 0.050 . 1 . . . . . 33 ILE C . 51988 1
157 . 1 . 1 33 33 ILE CA C 13 60.952 0.050 . 1 . . . . . 33 ILE CA . 51988 1
158 . 1 . 1 33 33 ILE CB C 13 38.611 0.050 . 1 . . . . . 33 ILE CB . 51988 1
159 . 1 . 1 33 33 ILE N N 15 122.552 0.050 . 1 . . . . . 33 ILE N . 51988 1
160 . 1 . 1 34 34 ASN H H 1 8.614 0.005 . 1 . . . . . 34 ASN HN . 51988 1
161 . 1 . 1 34 34 ASN C C 13 175.028 0.050 . 1 . . . . . 34 ASN C . 51988 1
162 . 1 . 1 34 34 ASN CA C 13 52.517 0.050 . 1 . . . . . 34 ASN CA . 51988 1
163 . 1 . 1 34 34 ASN CB C 13 39.586 0.050 . 1 . . . . . 34 ASN CB . 51988 1
164 . 1 . 1 34 34 ASN N N 15 126.719 0.050 . 1 . . . . . 34 ASN N . 51988 1
165 . 1 . 1 35 35 GLY H H 1 7.917 0.005 . 1 . . . . . 35 GLY HN . 51988 1
166 . 1 . 1 35 35 GLY C C 13 174.065 0.050 . 1 . . . . . 35 GLY C . 51988 1
167 . 1 . 1 35 35 GLY CA C 13 44.630 0.050 . 1 . . . . . 35 GLY CA . 51988 1
168 . 1 . 1 35 35 GLY N N 15 107.077 0.050 . 1 . . . . . 35 GLY N . 51988 1
169 . 1 . 1 36 36 VAL H H 1 8.538 0.005 . 1 . . . . . 36 VAL HN . 51988 1
170 . 1 . 1 36 36 VAL C C 13 173.680 0.050 . 1 . . . . . 36 VAL C . 51988 1
171 . 1 . 1 36 36 VAL CA C 13 62.291 0.050 . 1 . . . . . 36 VAL CA . 51988 1
172 . 1 . 1 36 36 VAL CB C 13 27.979 0.050 . 1 . . . . . 36 VAL CB . 51988 1
173 . 1 . 1 36 36 VAL N N 15 122.902 0.050 . 1 . . . . . 36 VAL N . 51988 1
174 . 1 . 1 37 37 ASP H H 1 7.461 0.005 . 1 . . . . . 37 ASP HN . 51988 1
175 . 1 . 1 37 37 ASP C C 13 176.407 0.050 . 1 . . . . . 37 ASP C . 51988 1
176 . 1 . 1 37 37 ASP CA C 13 50.971 0.050 . 1 . . . . . 37 ASP CA . 51988 1
177 . 1 . 1 37 37 ASP CB C 13 41.825 0.050 . 1 . . . . . 37 ASP CB . 51988 1
178 . 1 . 1 37 37 ASP N N 15 126.793 0.050 . 1 . . . . . 37 ASP N . 51988 1
179 . 1 . 1 38 38 ARG H H 1 8.417 0.005 . 1 . . . . . 38 ARG HN . 51988 1
180 . 1 . 1 38 38 ARG C C 13 178.659 0.050 . 1 . . . . . 38 ARG C . 51988 1
181 . 1 . 1 38 38 ARG CA C 13 59.575 0.050 . 1 . . . . . 38 ARG CA . 51988 1
182 . 1 . 1 38 38 ARG CB C 13 28.163 0.050 . 1 . . . . . 38 ARG CB . 51988 1
183 . 1 . 1 38 38 ARG N N 15 119.471 0.050 . 1 . . . . . 38 ARG N . 51988 1
184 . 1 . 1 39 39 GLN H H 1 7.982 0.005 . 1 . . . . . 39 GLN HN . 51988 1
185 . 1 . 1 39 39 GLN C C 13 179.257 0.050 . 1 . . . . . 39 GLN C . 51988 1
186 . 1 . 1 39 39 GLN CA C 13 58.724 0.050 . 1 . . . . . 39 GLN CA . 51988 1
187 . 1 . 1 39 39 GLN CB C 13 27.113 0.050 . 1 . . . . . 39 GLN CB . 51988 1
188 . 1 . 1 39 39 GLN N N 15 119.876 0.050 . 1 . . . . . 39 GLN N . 51988 1
189 . 1 . 1 40 40 PHE H H 1 8.699 0.005 . 1 . . . . . 40 PHE HN . 51988 1
190 . 1 . 1 40 40 PHE C C 13 177.741 0.050 . 1 . . . . . 40 PHE C . 51988 1
191 . 1 . 1 40 40 PHE CA C 13 61.343 0.050 . 1 . . . . . 40 PHE CA . 51988 1
192 . 1 . 1 40 40 PHE CB C 13 38.748 0.050 . 1 . . . . . 40 PHE CB . 51988 1
193 . 1 . 1 40 40 PHE N N 15 124.441 0.050 . 1 . . . . . 40 PHE N . 51988 1
194 . 1 . 1 41 41 ASN H H 1 8.456 0.005 . 1 . . . . . 41 ASN HN . 51988 1
195 . 1 . 1 41 41 ASN C C 13 177.281 0.050 . 1 . . . . . 41 ASN C . 51988 1
196 . 1 . 1 41 41 ASN CA C 13 56.315 0.050 . 1 . . . . . 41 ASN CA . 51988 1
197 . 1 . 1 41 41 ASN CB C 13 39.606 0.050 . 1 . . . . . 41 ASN CB . 51988 1
198 . 1 . 1 41 41 ASN N N 15 115.687 0.050 . 1 . . . . . 41 ASN N . 51988 1
199 . 1 . 1 42 42 GLU H H 1 7.519 0.005 . 1 . . . . . 42 GLU HN . 51988 1
200 . 1 . 1 42 42 GLU C C 13 179.290 0.050 . 1 . . . . . 42 GLU C . 51988 1
201 . 1 . 1 42 42 GLU CA C 13 58.908 0.050 . 1 . . . . . 42 GLU CA . 51988 1
202 . 1 . 1 42 42 GLU CB C 13 28.621 0.050 . 1 . . . . . 42 GLU CB . 51988 1
203 . 1 . 1 42 42 GLU N N 15 118.810 0.050 . 1 . . . . . 42 GLU N . 51988 1
204 . 1 . 1 43 43 GLN H H 1 7.652 0.005 . 1 . . . . . 43 GLN HN . 51988 1
205 . 1 . 1 43 43 GLN C C 13 175.622 0.050 . 1 . . . . . 43 GLN C . 51988 1
206 . 1 . 1 43 43 GLN CA C 13 56.080 0.050 . 1 . . . . . 43 GLN CA . 51988 1
207 . 1 . 1 43 43 GLN CB C 13 27.552 0.050 . 1 . . . . . 43 GLN CB . 51988 1
208 . 1 . 1 43 43 GLN N N 15 114.823 0.050 . 1 . . . . . 43 GLN N . 51988 1
209 . 1 . 1 44 44 LEU H H 1 7.477 0.005 . 1 . . . . . 44 LEU HN . 51988 1
210 . 1 . 1 44 44 LEU C C 13 178.736 0.050 . 1 . . . . . 44 LEU C . 51988 1
211 . 1 . 1 44 44 LEU CA C 13 53.781 0.050 . 1 . . . . . 44 LEU CA . 51988 1
212 . 1 . 1 44 44 LEU CB C 13 39.234 0.050 . 1 . . . . . 44 LEU CB . 51988 1
213 . 1 . 1 44 44 LEU N N 15 116.864 0.050 . 1 . . . . . 44 LEU N . 51988 1
214 . 1 . 1 45 45 LYS H H 1 6.855 0.005 . 1 . . . . . 45 LYS HN . 51988 1
215 . 1 . 1 45 45 LYS C C 13 178.086 0.050 . 1 . . . . . 45 LYS C . 51988 1
216 . 1 . 1 45 45 LYS CA C 13 58.227 0.050 . 1 . . . . . 45 LYS CA . 51988 1
217 . 1 . 1 45 45 LYS CB C 13 31.333 0.050 . 1 . . . . . 45 LYS CB . 51988 1
218 . 1 . 1 45 45 LYS N N 15 122.621 0.050 . 1 . . . . . 45 LYS N . 51988 1
219 . 1 . 1 46 46 GLY H H 1 9.369 0.005 . 1 . . . . . 46 GLY HN . 51988 1
220 . 1 . 1 46 46 GLY C C 13 173.089 0.050 . 1 . . . . . 46 GLY C . 51988 1
221 . 1 . 1 46 46 GLY CA C 13 45.482 0.050 . 1 . . . . . 46 GLY CA . 51988 1
222 . 1 . 1 46 46 GLY N N 15 114.826 0.050 . 1 . . . . . 46 GLY N . 51988 1
223 . 1 . 1 47 47 VAL H H 1 7.235 0.005 . 1 . . . . . 47 VAL HN . 51988 1
224 . 1 . 1 47 47 VAL C C 13 175.413 0.050 . 1 . . . . . 47 VAL C . 51988 1
225 . 1 . 1 47 47 VAL CA C 13 61.711 0.050 . 1 . . . . . 47 VAL CA . 51988 1
226 . 1 . 1 47 47 VAL CB C 13 31.378 0.050 . 1 . . . . . 47 VAL CB . 51988 1
227 . 1 . 1 47 47 VAL N N 15 122.488 0.050 . 1 . . . . . 47 VAL N . 51988 1
228 . 1 . 1 48 48 SER H H 1 9.321 0.005 . 1 . . . . . 48 SER HN . 51988 1
229 . 1 . 1 48 48 SER C C 13 174.704 0.050 . 1 . . . . . 48 SER C . 51988 1
230 . 1 . 1 48 48 SER CA C 13 58.246 0.050 . 1 . . . . . 48 SER CA . 51988 1
231 . 1 . 1 48 48 SER CB C 13 65.408 0.050 . 1 . . . . . 48 SER CB . 51988 1
232 . 1 . 1 48 48 SER N N 15 122.556 0.050 . 1 . . . . . 48 SER N . 51988 1
233 . 1 . 1 49 49 ARG H H 1 9.192 0.005 . 1 . . . . . 49 ARG HN . 51988 1
234 . 1 . 1 49 49 ARG C C 13 178.380 0.050 . 1 . . . . . 49 ARG C . 51988 1
235 . 1 . 1 49 49 ARG CA C 13 59.703 0.050 . 1 . . . . . 49 ARG CA . 51988 1
236 . 1 . 1 49 49 ARG CB C 13 30.741 0.050 . 1 . . . . . 49 ARG CB . 51988 1
237 . 1 . 1 49 49 ARG N N 15 126.468 0.050 . 1 . . . . . 49 ARG N . 51988 1
238 . 1 . 1 50 50 GLU H H 1 9.082 0.005 . 1 . . . . . 50 GLU HN . 51988 1
239 . 1 . 1 50 50 GLU C C 13 178.502 0.050 . 1 . . . . . 50 GLU C . 51988 1
240 . 1 . 1 50 50 GLU CA C 13 61.145 0.050 . 1 . . . . . 50 GLU CA . 51988 1
241 . 1 . 1 50 50 GLU CB C 13 27.716 0.050 . 1 . . . . . 50 GLU CB . 51988 1
242 . 1 . 1 50 50 GLU N N 15 117.081 0.050 . 1 . . . . . 50 GLU N . 51988 1
243 . 1 . 1 51 51 ASP H H 1 7.859 0.005 . 1 . . . . . 51 ASP HN . 51988 1
244 . 1 . 1 51 51 ASP C C 13 179.608 0.050 . 1 . . . . . 51 ASP C . 51988 1
245 . 1 . 1 51 51 ASP CA C 13 56.707 0.050 . 1 . . . . . 51 ASP CA . 51988 1
246 . 1 . 1 51 51 ASP CB C 13 39.352 0.050 . 1 . . . . . 51 ASP CB . 51988 1
247 . 1 . 1 51 51 ASP N N 15 119.876 0.050 . 1 . . . . . 51 ASP N . 51988 1
248 . 1 . 1 52 52 SER H H 1 8.373 0.005 . 1 . . . . . 52 SER HN . 51988 1
249 . 1 . 1 52 52 SER C C 13 173.971 0.050 . 1 . . . . . 52 SER C . 51988 1
250 . 1 . 1 52 52 SER CA C 13 62.459 0.050 . 1 . . . . . 52 SER CA . 51988 1
251 . 1 . 1 52 52 SER CB C 13 63.353 0.050 . 1 . . . . . 52 SER CB . 51988 1
252 . 1 . 1 52 52 SER N N 15 120.001 0.050 . 1 . . . . . 52 SER N . 51988 1
253 . 1 . 1 53 53 LEU H H 1 7.619 0.005 . 1 . . . . . 53 LEU HN . 51988 1
254 . 1 . 1 53 53 LEU C C 13 178.346 0.050 . 1 . . . . . 53 LEU C . 51988 1
255 . 1 . 1 53 53 LEU CA C 13 56.797 0.050 . 1 . . . . . 53 LEU CA . 51988 1
256 . 1 . 1 53 53 LEU CB C 13 38.420 0.050 . 1 . . . . . 53 LEU CB . 51988 1
257 . 1 . 1 53 53 LEU N N 15 121.674 0.050 . 1 . . . . . 53 LEU N . 51988 1
258 . 1 . 1 54 54 GLN H H 1 8.129 0.005 . 1 . . . . . 54 GLN HN . 51988 1
259 . 1 . 1 54 54 GLN C C 13 177.148 0.050 . 1 . . . . . 54 GLN C . 51988 1
260 . 1 . 1 54 54 GLN CA C 13 58.235 0.050 . 1 . . . . . 54 GLN CA . 51988 1
261 . 1 . 1 54 54 GLN CB C 13 28.076 0.050 . 1 . . . . . 54 GLN CB . 51988 1
262 . 1 . 1 54 54 GLN N N 15 117.620 0.050 . 1 . . . . . 54 GLN N . 51988 1
263 . 1 . 1 55 55 LYS H H 1 7.561 0.005 . 1 . . . . . 55 LYS HN . 51988 1
264 . 1 . 1 55 55 LYS C C 13 179.512 0.050 . 1 . . . . . 55 LYS C . 51988 1
265 . 1 . 1 55 55 LYS CA C 13 59.343 0.050 . 1 . . . . . 55 LYS CA . 51988 1
266 . 1 . 1 55 55 LYS CB C 13 31.401 0.050 . 1 . . . . . 55 LYS CB . 51988 1
267 . 1 . 1 55 55 LYS N N 15 118.016 0.050 . 1 . . . . . 55 LYS N . 51988 1
268 . 1 . 1 56 56 ILE H H 1 7.491 0.005 . 1 . . . . . 56 ILE HN . 51988 1
269 . 1 . 1 56 56 ILE C C 13 177.445 0.050 . 1 . . . . . 56 ILE C . 51988 1
270 . 1 . 1 56 56 ILE CA C 13 65.087 0.050 . 1 . . . . . 56 ILE CA . 51988 1
271 . 1 . 1 56 56 ILE CB C 13 37.276 0.050 . 1 . . . . . 56 ILE CB . 51988 1
272 . 1 . 1 56 56 ILE N N 15 120.540 0.050 . 1 . . . . . 56 ILE N . 51988 1
273 . 1 . 1 57 57 LEU H H 1 8.420 0.005 . 1 . . . . . 57 LEU HN . 51988 1
274 . 1 . 1 57 57 LEU C C 13 181.076 0.050 . 1 . . . . . 57 LEU C . 51988 1
275 . 1 . 1 57 57 LEU CA C 13 57.797 0.050 . 1 . . . . . 57 LEU CA . 51988 1
276 . 1 . 1 57 57 LEU CB C 13 38.827 0.050 . 1 . . . . . 57 LEU CB . 51988 1
277 . 1 . 1 57 57 LEU N N 15 119.230 0.050 . 1 . . . . . 57 LEU N . 51988 1
278 . 1 . 1 58 58 ASP H H 1 8.675 0.005 . 1 . . . . . 58 ASP HN . 51988 1
279 . 1 . 1 58 58 ASP C C 13 179.295 0.050 . 1 . . . . . 58 ASP C . 51988 1
280 . 1 . 1 58 58 ASP CA C 13 56.393 0.050 . 1 . . . . . 58 ASP CA . 51988 1
281 . 1 . 1 58 58 ASP CB C 13 39.562 0.050 . 1 . . . . . 58 ASP CB . 51988 1
282 . 1 . 1 58 58 ASP N N 15 119.125 0.050 . 1 . . . . . 58 ASP N . 51988 1
283 . 1 . 1 59 59 LEU H H 1 7.697 0.005 . 1 . . . . . 59 LEU HN . 51988 1
284 . 1 . 1 59 59 LEU C C 13 178.416 0.050 . 1 . . . . . 59 LEU C . 51988 1
285 . 1 . 1 59 59 LEU CA C 13 57.327 0.050 . 1 . . . . . 59 LEU CA . 51988 1
286 . 1 . 1 59 59 LEU CB C 13 40.822 0.050 . 1 . . . . . 59 LEU CB . 51988 1
287 . 1 . 1 59 59 LEU N N 15 122.673 0.050 . 1 . . . . . 59 LEU N . 51988 1
288 . 1 . 1 60 60 ALA H H 1 7.103 0.005 . 1 . . . . . 60 ALA HN . 51988 1
289 . 1 . 1 60 60 ALA C C 13 176.029 0.050 . 1 . . . . . 60 ALA C . 51988 1
290 . 1 . 1 60 60 ALA CA C 13 50.067 0.050 . 1 . . . . . 60 ALA CA . 51988 1
291 . 1 . 1 60 60 ALA CB C 13 20.416 0.050 . 1 . . . . . 60 ALA CB . 51988 1
292 . 1 . 1 60 60 ALA N N 15 118.701 0.050 . 1 . . . . . 60 ALA N . 51988 1
293 . 1 . 1 61 61 ASP H H 1 7.858 0.005 . 1 . . . . . 61 ASP HN . 51988 1
294 . 1 . 1 61 61 ASP C C 13 174.766 0.050 . 1 . . . . . 61 ASP C . 51988 1
295 . 1 . 1 61 61 ASP CA C 13 55.087 0.050 . 1 . . . . . 61 ASP CA . 51988 1
296 . 1 . 1 61 61 ASP CB C 13 39.361 0.050 . 1 . . . . . 61 ASP CB . 51988 1
297 . 1 . 1 61 61 ASP N N 15 120.507 0.050 . 1 . . . . . 61 ASP N . 51988 1
298 . 1 . 1 62 62 LYS H H 1 7.781 0.005 . 1 . . . . . 62 LYS HN . 51988 1
299 . 1 . 1 62 62 LYS C C 13 175.568 0.050 . 1 . . . . . 62 LYS C . 51988 1
300 . 1 . 1 62 62 LYS CA C 13 55.508 0.050 . 1 . . . . . 62 LYS CA . 51988 1
301 . 1 . 1 62 62 LYS CB C 13 32.868 0.050 . 1 . . . . . 62 LYS CB . 51988 1
302 . 1 . 1 62 62 LYS N N 15 118.356 0.050 . 1 . . . . . 62 LYS N . 51988 1
303 . 1 . 1 63 63 LYS H H 1 8.535 0.005 . 1 . . . . . 63 LYS HN . 51988 1
304 . 1 . 1 63 63 LYS C C 13 176.320 0.050 . 1 . . . . . 63 LYS C . 51988 1
305 . 1 . 1 63 63 LYS CA C 13 54.267 0.050 . 1 . . . . . 63 LYS CA . 51988 1
306 . 1 . 1 63 63 LYS CB C 13 32.053 0.050 . 1 . . . . . 63 LYS CB . 51988 1
307 . 1 . 1 63 63 LYS N N 15 126.924 0.050 . 1 . . . . . 63 LYS N . 51988 1
308 . 1 . 1 64 64 VAL H H 1 8.420 0.005 . 1 . . . . . 64 VAL HN . 51988 1
309 . 1 . 1 64 64 VAL C C 13 175.801 0.050 . 1 . . . . . 64 VAL C . 51988 1
310 . 1 . 1 64 64 VAL CA C 13 58.225 0.050 . 1 . . . . . 64 VAL CA . 51988 1
311 . 1 . 1 64 64 VAL CB C 13 34.319 0.050 . 1 . . . . . 64 VAL CB . 51988 1
312 . 1 . 1 64 64 VAL N N 15 116.466 0.050 . 1 . . . . . 64 VAL N . 51988 1
313 . 1 . 1 65 65 SER H H 1 9.037 0.005 . 1 . . . . . 65 SER HN . 51988 1
314 . 1 . 1 65 65 SER C C 13 174.597 0.050 . 1 . . . . . 65 SER C . 51988 1
315 . 1 . 1 65 65 SER CA C 13 57.019 0.050 . 1 . . . . . 65 SER CA . 51988 1
316 . 1 . 1 65 65 SER CB C 13 64.722 0.050 . 1 . . . . . 65 SER CB . 51988 1
317 . 1 . 1 65 65 SER N N 15 119.451 0.050 . 1 . . . . . 65 SER N . 51988 1
318 . 1 . 1 66 66 ALA H H 1 8.933 0.005 . 1 . . . . . 66 ALA HN . 51988 1
319 . 1 . 1 66 66 ALA C C 13 181.046 0.050 . 1 . . . . . 66 ALA C . 51988 1
320 . 1 . 1 66 66 ALA CA C 13 55.126 0.050 . 1 . . . . . 66 ALA CA . 51988 1
321 . 1 . 1 66 66 ALA CB C 13 17.182 0.050 . 1 . . . . . 66 ALA CB . 51988 1
322 . 1 . 1 66 66 ALA N N 15 124.133 0.050 . 1 . . . . . 66 ALA N . 51988 1
323 . 1 . 1 67 67 GLU H H 1 8.613 0.005 . 1 . . . . . 67 GLU HN . 51988 1
324 . 1 . 1 67 67 GLU C C 13 179.454 0.050 . 1 . . . . . 67 GLU C . 51988 1
325 . 1 . 1 67 67 GLU CA C 13 59.482 0.050 . 1 . . . . . 67 GLU CA . 51988 1
326 . 1 . 1 67 67 GLU CB C 13 28.305 0.050 . 1 . . . . . 67 GLU CB . 51988 1
327 . 1 . 1 67 67 GLU N N 15 117.856 0.050 . 1 . . . . . 67 GLU N . 51988 1
328 . 1 . 1 68 68 GLU H H 1 7.903 0.005 . 1 . . . . . 68 GLU HN . 51988 1
329 . 1 . 1 68 68 GLU C C 13 178.519 0.050 . 1 . . . . . 68 GLU C . 51988 1
330 . 1 . 1 68 68 GLU CA C 13 58.615 0.050 . 1 . . . . . 68 GLU CA . 51988 1
331 . 1 . 1 68 68 GLU CB C 13 29.348 0.050 . 1 . . . . . 68 GLU CB . 51988 1
332 . 1 . 1 68 68 GLU N N 15 122.706 0.050 . 1 . . . . . 68 GLU N . 51988 1
333 . 1 . 1 69 69 PHE H H 1 8.882 0.005 . 1 . . . . . 69 PHE HN . 51988 1
334 . 1 . 1 69 69 PHE C C 13 176.725 0.050 . 1 . . . . . 69 PHE C . 51988 1
335 . 1 . 1 69 69 PHE CA C 13 62.050 0.050 . 1 . . . . . 69 PHE CA . 51988 1
336 . 1 . 1 69 69 PHE CB C 13 38.915 0.050 . 1 . . . . . 69 PHE CB . 51988 1
337 . 1 . 1 69 69 PHE N N 15 121.366 0.050 . 1 . . . . . 69 PHE N . 51988 1
338 . 1 . 1 70 70 LYS H H 1 7.659 0.005 . 1 . . . . . 70 LYS HN . 51988 1
339 . 1 . 1 70 70 LYS C C 13 179.992 0.050 . 1 . . . . . 70 LYS C . 51988 1
340 . 1 . 1 70 70 LYS CA C 13 59.081 0.050 . 1 . . . . . 70 LYS CA . 51988 1
341 . 1 . 1 70 70 LYS CB C 13 31.706 0.050 . 1 . . . . . 70 LYS CB . 51988 1
342 . 1 . 1 70 70 LYS N N 15 116.007 0.050 . 1 . . . . . 70 LYS N . 51988 1
343 . 1 . 1 71 71 GLU H H 1 7.785 0.005 . 1 . . . . . 71 GLU HN . 51988 1
344 . 1 . 1 71 71 GLU C C 13 178.906 0.050 . 1 . . . . . 71 GLU C . 51988 1
345 . 1 . 1 71 71 GLU CA C 13 58.758 0.050 . 1 . . . . . 71 GLU CA . 51988 1
346 . 1 . 1 71 71 GLU CB C 13 28.355 0.050 . 1 . . . . . 71 GLU CB . 51988 1
347 . 1 . 1 71 71 GLU N N 15 121.103 0.050 . 1 . . . . . 71 GLU N . 51988 1
348 . 1 . 1 72 72 LEU H H 1 8.472 0.005 . 1 . . . . . 72 LEU HN . 51988 1
349 . 1 . 1 72 72 LEU C C 13 178.248 0.050 . 1 . . . . . 72 LEU C . 51988 1
350 . 1 . 1 72 72 LEU CA C 13 57.642 0.050 . 1 . . . . . 72 LEU CA . 51988 1
351 . 1 . 1 72 72 LEU CB C 13 41.339 0.050 . 1 . . . . . 72 LEU CB . 51988 1
352 . 1 . 1 72 72 LEU N N 15 121.665 0.050 . 1 . . . . . 72 LEU N . 51988 1
353 . 1 . 1 73 73 ALA H H 1 7.730 0.005 . 1 . . . . . 73 ALA HN . 51988 1
354 . 1 . 1 73 73 ALA C C 13 179.086 0.050 . 1 . . . . . 73 ALA C . 51988 1
355 . 1 . 1 73 73 ALA CA C 13 55.079 0.050 . 1 . . . . . 73 ALA CA . 51988 1
356 . 1 . 1 73 73 ALA CB C 13 16.084 0.050 . 1 . . . . . 73 ALA CB . 51988 1
357 . 1 . 1 73 73 ALA N N 15 120.057 0.050 . 1 . . . . . 73 ALA N . 51988 1
358 . 1 . 1 74 74 LYS H H 1 7.725 0.005 . 1 . . . . . 74 LYS HN . 51988 1
359 . 1 . 1 74 74 LYS C C 13 178.303 0.050 . 1 . . . . . 74 LYS C . 51988 1
360 . 1 . 1 74 74 LYS CA C 13 59.068 0.050 . 1 . . . . . 74 LYS CA . 51988 1
361 . 1 . 1 74 74 LYS CB C 13 31.446 0.050 . 1 . . . . . 74 LYS CB . 51988 1
362 . 1 . 1 74 74 LYS N N 15 118.915 0.050 . 1 . . . . . 74 LYS N . 51988 1
363 . 1 . 1 75 75 ARG H H 1 8.299 0.005 . 1 . . . . . 75 ARG HN . 51988 1
364 . 1 . 1 75 75 ARG C C 13 179.696 0.050 . 1 . . . . . 75 ARG C . 51988 1
365 . 1 . 1 75 75 ARG CA C 13 59.262 0.050 . 1 . . . . . 75 ARG CA . 51988 1
366 . 1 . 1 75 75 ARG CB C 13 29.355 0.050 . 1 . . . . . 75 ARG CB . 51988 1
367 . 1 . 1 75 75 ARG N N 15 121.204 0.050 . 1 . . . . . 75 ARG N . 51988 1
368 . 1 . 1 76 76 LYS H H 1 7.825 0.005 . 1 . . . . . 76 LYS HN . 51988 1
369 . 1 . 1 76 76 LYS C C 13 179.262 0.050 . 1 . . . . . 76 LYS C . 51988 1
370 . 1 . 1 76 76 LYS CA C 13 58.712 0.050 . 1 . . . . . 76 LYS CA . 51988 1
371 . 1 . 1 76 76 LYS CB C 13 29.381 0.050 . 1 . . . . . 76 LYS CB . 51988 1
372 . 1 . 1 76 76 LYS N N 15 119.449 0.050 . 1 . . . . . 76 LYS N . 51988 1
373 . 1 . 1 77 77 ASN H H 1 8.264 0.005 . 1 . . . . . 77 ASN HN . 51988 1
374 . 1 . 1 77 77 ASN C C 13 175.906 0.050 . 1 . . . . . 77 ASN C . 51988 1
375 . 1 . 1 77 77 ASN CA C 13 57.035 0.050 . 1 . . . . . 77 ASN CA . 51988 1
376 . 1 . 1 77 77 ASN CB C 13 38.374 0.050 . 1 . . . . . 77 ASN CB . 51988 1
377 . 1 . 1 77 77 ASN N N 15 118.984 0.050 . 1 . . . . . 77 ASN N . 51988 1
378 . 1 . 1 78 78 ASP H H 1 8.966 0.005 . 1 . . . . . 78 ASP HN . 51988 1
379 . 1 . 1 78 78 ASP C C 13 179.116 0.050 . 1 . . . . . 78 ASP C . 51988 1
380 . 1 . 1 78 78 ASP CA C 13 56.967 0.050 . 1 . . . . . 78 ASP CA . 51988 1
381 . 1 . 1 78 78 ASP CB C 13 39.188 0.050 . 1 . . . . . 78 ASP CB . 51988 1
382 . 1 . 1 78 78 ASP N N 15 119.344 0.050 . 1 . . . . . 78 ASP N . 51988 1
383 . 1 . 1 79 79 ASN H H 1 7.302 0.005 . 1 . . . . . 79 ASN HN . 51988 1
384 . 1 . 1 79 79 ASN C C 13 176.757 0.050 . 1 . . . . . 79 ASN C . 51988 1
385 . 1 . 1 79 79 ASN CA C 13 55.059 0.050 . 1 . . . . . 79 ASN CA . 51988 1
386 . 1 . 1 79 79 ASN CB C 13 37.727 0.050 . 1 . . . . . 79 ASN CB . 51988 1
387 . 1 . 1 79 79 ASN N N 15 118.498 0.050 . 1 . . . . . 79 ASN N . 51988 1
388 . 1 . 1 80 80 TYR H H 1 8.361 0.005 . 1 . . . . . 80 TYR HN . 51988 1
389 . 1 . 1 80 80 TYR C C 13 176.440 0.050 . 1 . . . . . 80 TYR C . 51988 1
390 . 1 . 1 80 80 TYR CA C 13 61.663 0.050 . 1 . . . . . 80 TYR CA . 51988 1
391 . 1 . 1 80 80 TYR CB C 13 38.241 0.050 . 1 . . . . . 80 TYR CB . 51988 1
392 . 1 . 1 80 80 TYR N N 15 122.019 0.050 . 1 . . . . . 80 TYR N . 51988 1
393 . 1 . 1 81 81 VAL H H 1 9.005 0.005 . 1 . . . . . 81 VAL HN . 51988 1
394 . 1 . 1 81 81 VAL C C 13 178.671 0.050 . 1 . . . . . 81 VAL C . 51988 1
395 . 1 . 1 81 81 VAL CA C 13 65.516 0.050 . 1 . . . . . 81 VAL CA . 51988 1
396 . 1 . 1 81 81 VAL CB C 13 30.402 0.050 . 1 . . . . . 81 VAL CB . 51988 1
397 . 1 . 1 81 81 VAL N N 15 119.109 0.050 . 1 . . . . . 81 VAL N . 51988 1
398 . 1 . 1 82 82 LYS H H 1 7.062 0.005 . 1 . . . . . 82 LYS HN . 51988 1
399 . 1 . 1 82 82 LYS C C 13 179.565 0.050 . 1 . . . . . 82 LYS C . 51988 1
400 . 1 . 1 82 82 LYS CA C 13 58.901 0.050 . 1 . . . . . 82 LYS CA . 51988 1
401 . 1 . 1 82 82 LYS CB C 13 31.082 0.050 . 1 . . . . . 82 LYS CB . 51988 1
402 . 1 . 1 82 82 LYS N N 15 118.978 0.050 . 1 . . . . . 82 LYS N . 51988 1
403 . 1 . 1 83 83 MET H H 1 7.427 0.005 . 1 . . . . . 83 MET HN . 51988 1
404 . 1 . 1 83 83 MET C C 13 178.217 0.050 . 1 . . . . . 83 MET C . 51988 1
405 . 1 . 1 83 83 MET CA C 13 58.191 0.050 . 1 . . . . . 83 MET CA . 51988 1
406 . 1 . 1 83 83 MET CB C 13 31.662 0.050 . 1 . . . . . 83 MET CB . 51988 1
407 . 1 . 1 83 83 MET N N 15 117.927 0.050 . 1 . . . . . 83 MET N . 51988 1
408 . 1 . 1 84 84 ILE H H 1 7.169 0.005 . 1 . . . . . 84 ILE HN . 51988 1
409 . 1 . 1 84 84 ILE C C 13 176.224 0.050 . 1 . . . . . 84 ILE C . 51988 1
410 . 1 . 1 84 84 ILE CA C 13 62.349 0.050 . 1 . . . . . 84 ILE CA . 51988 1
411 . 1 . 1 84 84 ILE CB C 13 35.831 0.050 . 1 . . . . . 84 ILE CB . 51988 1
412 . 1 . 1 84 84 ILE N N 15 108.746 0.050 . 1 . . . . . 84 ILE N . 51988 1
413 . 1 . 1 85 85 GLN H H 1 6.920 0.005 . 1 . . . . . 85 GLN HN . 51988 1
414 . 1 . 1 85 85 GLN C C 13 176.274 0.050 . 1 . . . . . 85 GLN C . 51988 1
415 . 1 . 1 85 85 GLN CA C 13 57.474 0.050 . 1 . . . . . 85 GLN CA . 51988 1
416 . 1 . 1 85 85 GLN CB C 13 27.605 0.050 . 1 . . . . . 85 GLN CB . 51988 1
417 . 1 . 1 85 85 GLN N N 15 118.036 0.050 . 1 . . . . . 85 GLN N . 51988 1
418 . 1 . 1 86 86 ASP H H 1 7.371 0.005 . 1 . . . . . 86 ASP HN . 51988 1
419 . 1 . 1 86 86 ASP C C 13 177.044 0.050 . 1 . . . . . 86 ASP C . 51988 1
420 . 1 . 1 86 86 ASP CA C 13 53.732 0.050 . 1 . . . . . 86 ASP CA . 51988 1
421 . 1 . 1 86 86 ASP CB C 13 40.580 0.050 . 1 . . . . . 86 ASP CB . 51988 1
422 . 1 . 1 86 86 ASP N N 15 113.850 0.050 . 1 . . . . . 86 ASP N . 51988 1
423 . 1 . 1 87 87 VAL H H 1 7.151 0.005 . 1 . . . . . 87 VAL HN . 51988 1
424 . 1 . 1 87 87 VAL C C 13 174.287 0.050 . 1 . . . . . 87 VAL C . 51988 1
425 . 1 . 1 87 87 VAL CA C 13 63.674 0.050 . 1 . . . . . 87 VAL CA . 51988 1
426 . 1 . 1 87 87 VAL CB C 13 30.218 0.050 . 1 . . . . . 87 VAL CB . 51988 1
427 . 1 . 1 87 87 VAL N N 15 124.392 0.050 . 1 . . . . . 87 VAL N . 51988 1
428 . 1 . 1 88 88 SER H H 1 9.318 0.005 . 1 . . . . . 88 SER HN . 51988 1
429 . 1 . 1 88 88 SER C C 13 173.976 0.050 . 1 . . . . . 88 SER C . 51988 1
430 . 1 . 1 88 88 SER CA C 13 57.232 0.050 . 1 . . . . . 88 SER CA . 51988 1
431 . 1 . 1 88 88 SER CB C 13 65.475 0.050 . 1 . . . . . 88 SER CB . 51988 1
432 . 1 . 1 88 88 SER N N 15 126.037 0.050 . 1 . . . . . 88 SER N . 51988 1
433 . 1 . 1 89 89 PRO C C 13 177.663 0.050 . 1 . . . . . 89 PRO C . 51988 1
434 . 1 . 1 89 89 PRO CA C 13 64.924 0.050 . 1 . . . . . 89 PRO CA . 51988 1
435 . 1 . 1 89 89 PRO CB C 13 30.697 0.050 . 1 . . . . . 89 PRO CB . 51988 1
436 . 1 . 1 90 90 ALA H H 1 7.772 0.005 . 1 . . . . . 90 ALA HN . 51988 1
437 . 1 . 1 90 90 ALA C C 13 178.033 0.050 . 1 . . . . . 90 ALA C . 51988 1
438 . 1 . 1 90 90 ALA CA C 13 53.257 0.050 . 1 . . . . . 90 ALA CA . 51988 1
439 . 1 . 1 90 90 ALA CB C 13 17.626 0.050 . 1 . . . . . 90 ALA CB . 51988 1
440 . 1 . 1 90 90 ALA N N 15 119.713 0.050 . 1 . . . . . 90 ALA N . 51988 1
441 . 1 . 1 91 91 ASP H H 1 8.117 0.005 . 1 . . . . . 91 ASP HN . 51988 1
442 . 1 . 1 91 91 ASP C C 13 176.890 0.050 . 1 . . . . . 91 ASP C . 51988 1
443 . 1 . 1 91 91 ASP CA C 13 55.204 0.050 . 1 . . . . . 91 ASP CA . 51988 1
444 . 1 . 1 91 91 ASP CB C 13 40.901 0.050 . 1 . . . . . 91 ASP CB . 51988 1
445 . 1 . 1 91 91 ASP N N 15 115.673 0.050 . 1 . . . . . 91 ASP N . 51988 1
446 . 1 . 1 92 92 VAL H H 1 7.169 0.005 . 1 . . . . . 92 VAL HN . 51988 1
447 . 1 . 1 92 92 VAL C C 13 176.944 0.050 . 1 . . . . . 92 VAL C . 51988 1
448 . 1 . 1 92 92 VAL CA C 13 63.581 0.050 . 1 . . . . . 92 VAL CA . 51988 1
449 . 1 . 1 92 92 VAL CB C 13 30.969 0.050 . 1 . . . . . 92 VAL CB . 51988 1
450 . 1 . 1 92 92 VAL N N 15 123.620 0.050 . 1 . . . . . 92 VAL N . 51988 1
451 . 1 . 1 93 93 TYR H H 1 9.178 0.005 . 1 . . . . . 93 TYR HN . 51988 1
452 . 1 . 1 93 93 TYR C C 13 175.239 0.050 . 1 . . . . . 93 TYR C . 51988 1
453 . 1 . 1 93 93 TYR CA C 13 54.517 0.050 . 1 . . . . . 93 TYR CA . 51988 1
454 . 1 . 1 93 93 TYR CB C 13 34.018 0.050 . 1 . . . . . 93 TYR CB . 51988 1
455 . 1 . 1 93 93 TYR N N 15 131.501 0.050 . 1 . . . . . 93 TYR N . 51988 1
456 . 1 . 1 94 94 PRO C C 13 177.446 0.050 . 1 . . . . . 94 PRO C . 51988 1
457 . 1 . 1 94 94 PRO CA C 13 63.443 0.050 . 1 . . . . . 94 PRO CA . 51988 1
458 . 1 . 1 94 94 PRO CB C 13 31.279 0.050 . 1 . . . . . 94 PRO CB . 51988 1
459 . 1 . 1 95 95 GLY H H 1 8.483 0.005 . 1 . . . . . 95 GLY HN . 51988 1
460 . 1 . 1 95 95 GLY C C 13 176.075 0.050 . 1 . . . . . 95 GLY C . 51988 1
461 . 1 . 1 95 95 GLY CA C 13 45.687 0.050 . 1 . . . . . 95 GLY CA . 51988 1
462 . 1 . 1 95 95 GLY N N 15 111.178 0.050 . 1 . . . . . 95 GLY N . 51988 1
463 . 1 . 1 96 96 ILE H H 1 7.235 0.005 . 1 . . . . . 96 ILE HN . 51988 1
464 . 1 . 1 96 96 ILE C C 13 176.993 0.050 . 1 . . . . . 96 ILE C . 51988 1
465 . 1 . 1 96 96 ILE CA C 13 61.145 0.050 . 1 . . . . . 96 ILE CA . 51988 1
466 . 1 . 1 96 96 ILE CB C 13 33.706 0.050 . 1 . . . . . 96 ILE CB . 51988 1
467 . 1 . 1 96 96 ILE N N 15 121.663 0.050 . 1 . . . . . 96 ILE N . 51988 1
468 . 1 . 1 97 97 LEU H H 1 8.821 0.005 . 1 . . . . . 97 LEU HN . 51988 1
469 . 1 . 1 97 97 LEU C C 13 178.055 0.050 . 1 . . . . . 97 LEU C . 51988 1
470 . 1 . 1 97 97 LEU CA C 13 58.196 0.050 . 1 . . . . . 97 LEU CA . 51988 1
471 . 1 . 1 97 97 LEU CB C 13 40.266 0.050 . 1 . . . . . 97 LEU CB . 51988 1
472 . 1 . 1 97 97 LEU N N 15 121.248 0.050 . 1 . . . . . 97 LEU N . 51988 1
473 . 1 . 1 98 98 GLN H H 1 8.649 0.005 . 1 . . . . . 98 GLN HN . 51988 1
474 . 1 . 1 98 98 GLN C C 13 177.433 0.050 . 1 . . . . . 98 GLN C . 51988 1
475 . 1 . 1 98 98 GLN CA C 13 57.606 0.050 . 1 . . . . . 98 GLN CA . 51988 1
476 . 1 . 1 98 98 GLN CB C 13 27.571 0.050 . 1 . . . . . 98 GLN CB . 51988 1
477 . 1 . 1 98 98 GLN N N 15 117.509 0.050 . 1 . . . . . 98 GLN N . 51988 1
478 . 1 . 1 99 99 LEU H H 1 7.865 0.005 . 1 . . . . . 99 LEU HN . 51988 1
479 . 1 . 1 99 99 LEU C C 13 178.541 0.050 . 1 . . . . . 99 LEU C . 51988 1
480 . 1 . 1 99 99 LEU CA C 13 57.959 0.050 . 1 . . . . . 99 LEU CA . 51988 1
481 . 1 . 1 99 99 LEU CB C 13 39.829 0.050 . 1 . . . . . 99 LEU CB . 51988 1
482 . 1 . 1 99 99 LEU N N 15 119.746 0.050 . 1 . . . . . 99 LEU N . 51988 1
483 . 1 . 1 100 100 LEU H H 1 8.378 0.005 . 1 . . . . . 100 LEU HN . 51988 1
484 . 1 . 1 100 100 LEU C C 13 179.075 0.050 . 1 . . . . . 100 LEU C . 51988 1
485 . 1 . 1 100 100 LEU CA C 13 57.974 0.050 . 1 . . . . . 100 LEU CA . 51988 1
486 . 1 . 1 100 100 LEU CB C 13 39.536 0.050 . 1 . . . . . 100 LEU CB . 51988 1
487 . 1 . 1 100 100 LEU N N 15 119.156 0.050 . 1 . . . . . 100 LEU N . 51988 1
488 . 1 . 1 101 101 LYS H H 1 7.925 0.005 . 1 . . . . . 101 LYS HN . 51988 1
489 . 1 . 1 101 101 LYS C C 13 180.281 0.050 . 1 . . . . . 101 LYS C . 51988 1
490 . 1 . 1 101 101 LYS CA C 13 59.959 0.050 . 1 . . . . . 101 LYS CA . 51988 1
491 . 1 . 1 101 101 LYS CB C 13 31.850 0.050 . 1 . . . . . 101 LYS CB . 51988 1
492 . 1 . 1 101 101 LYS N N 15 117.729 0.050 . 1 . . . . . 101 LYS N . 51988 1
493 . 1 . 1 102 102 ASP H H 1 8.844 0.005 . 1 . . . . . 102 ASP HN . 51988 1
494 . 1 . 1 102 102 ASP C C 13 179.860 0.050 . 1 . . . . . 102 ASP C . 51988 1
495 . 1 . 1 102 102 ASP CA C 13 57.052 0.050 . 1 . . . . . 102 ASP CA . 51988 1
496 . 1 . 1 102 102 ASP CB C 13 39.543 0.050 . 1 . . . . . 102 ASP CB . 51988 1
497 . 1 . 1 102 102 ASP N N 15 122.713 0.050 . 1 . . . . . 102 ASP N . 51988 1
498 . 1 . 1 103 103 LEU H H 1 9.372 0.005 . 1 . . . . . 103 LEU HN . 51988 1
499 . 1 . 1 103 103 LEU C C 13 179.125 0.050 . 1 . . . . . 103 LEU C . 51988 1
500 . 1 . 1 103 103 LEU CA C 13 58.277 0.050 . 1 . . . . . 103 LEU CA . 51988 1
501 . 1 . 1 103 103 LEU CB C 13 39.809 0.050 . 1 . . . . . 103 LEU CB . 51988 1
502 . 1 . 1 103 103 LEU N N 15 123.598 0.050 . 1 . . . . . 103 LEU N . 51988 1
503 . 1 . 1 104 104 ARG H H 1 8.332 0.005 . 1 . . . . . 104 ARG HN . 51988 1
504 . 1 . 1 104 104 ARG C C 13 181.904 0.050 . 1 . . . . . 104 ARG C . 51988 1
505 . 1 . 1 104 104 ARG CA C 13 59.246 0.050 . 1 . . . . . 104 ARG CA . 51988 1
506 . 1 . 1 104 104 ARG CB C 13 28.564 0.050 . 1 . . . . . 104 ARG CB . 51988 1
507 . 1 . 1 104 104 ARG N N 15 120.070 0.050 . 1 . . . . . 104 ARG N . 51988 1
508 . 1 . 1 105 105 SER H H 1 8.733 0.005 . 1 . . . . . 105 SER HN . 51988 1
509 . 1 . 1 105 105 SER C C 13 175.174 0.050 . 1 . . . . . 105 SER C . 51988 1
510 . 1 . 1 105 105 SER CA C 13 61.015 0.050 . 1 . . . . . 105 SER CA . 51988 1
511 . 1 . 1 105 105 SER CB C 13 62.270 0.050 . 1 . . . . . 105 SER CB . 51988 1
512 . 1 . 1 105 105 SER N N 15 117.187 0.050 . 1 . . . . . 105 SER N . 51988 1
513 . 1 . 1 106 106 ASN H H 1 7.445 0.005 . 1 . . . . . 106 ASN HN . 51988 1
514 . 1 . 1 106 106 ASN C C 13 172.393 0.050 . 1 . . . . . 106 ASN C . 51988 1
515 . 1 . 1 106 106 ASN CA C 13 53.616 0.050 . 1 . . . . . 106 ASN CA . 51988 1
516 . 1 . 1 106 106 ASN CB C 13 39.386 0.050 . 1 . . . . . 106 ASN CB . 51988 1
517 . 1 . 1 106 106 ASN N N 15 118.172 0.050 . 1 . . . . . 106 ASN N . 51988 1
518 . 1 . 1 107 107 LYS H H 1 7.921 0.005 . 1 . . . . . 107 LYS HN . 51988 1
519 . 1 . 1 107 107 LYS C C 13 175.127 0.050 . 1 . . . . . 107 LYS C . 51988 1
520 . 1 . 1 107 107 LYS CA C 13 56.802 0.050 . 1 . . . . . 107 LYS CA . 51988 1
521 . 1 . 1 107 107 LYS CB C 13 27.307 0.050 . 1 . . . . . 107 LYS CB . 51988 1
522 . 1 . 1 107 107 LYS N N 15 114.830 0.050 . 1 . . . . . 107 LYS N . 51988 1
523 . 1 . 1 108 108 ILE H H 1 8.000 0.005 . 1 . . . . . 108 ILE HN . 51988 1
524 . 1 . 1 108 108 ILE C C 13 175.767 0.050 . 1 . . . . . 108 ILE C . 51988 1
525 . 1 . 1 108 108 ILE CA C 13 59.884 0.050 . 1 . . . . . 108 ILE CA . 51988 1
526 . 1 . 1 108 108 ILE CB C 13 36.873 0.050 . 1 . . . . . 108 ILE CB . 51988 1
527 . 1 . 1 108 108 ILE N N 15 122.373 0.050 . 1 . . . . . 108 ILE N . 51988 1
528 . 1 . 1 109 109 LYS H H 1 7.749 0.005 . 1 . . . . . 109 LYS HN . 51988 1
529 . 1 . 1 109 109 LYS C C 13 175.718 0.050 . 1 . . . . . 109 LYS C . 51988 1
530 . 1 . 1 109 109 LYS CA C 13 54.884 0.050 . 1 . . . . . 109 LYS CA . 51988 1
531 . 1 . 1 109 109 LYS CB C 13 32.463 0.050 . 1 . . . . . 109 LYS CB . 51988 1
532 . 1 . 1 109 109 LYS N N 15 125.072 0.050 . 1 . . . . . 109 LYS N . 51988 1
533 . 1 . 1 110 110 ILE H H 1 9.293 0.005 . 1 . . . . . 110 ILE HN . 51988 1
534 . 1 . 1 110 110 ILE C C 13 175.797 0.050 . 1 . . . . . 110 ILE C . 51988 1
535 . 1 . 1 110 110 ILE CA C 13 60.986 0.050 . 1 . . . . . 110 ILE CA . 51988 1
536 . 1 . 1 110 110 ILE CB C 13 40.089 0.050 . 1 . . . . . 110 ILE CB . 51988 1
537 . 1 . 1 110 110 ILE N N 15 122.139 0.050 . 1 . . . . . 110 ILE N . 51988 1
538 . 1 . 1 111 111 ALA H H 1 8.795 0.005 . 1 . . . . . 111 ALA HN . 51988 1
539 . 1 . 1 111 111 ALA C C 13 176.219 0.050 . 1 . . . . . 111 ALA C . 51988 1
540 . 1 . 1 111 111 ALA CA C 13 48.949 0.050 . 1 . . . . . 111 ALA CA . 51988 1
541 . 1 . 1 111 111 ALA CB C 13 23.236 0.050 . 1 . . . . . 111 ALA CB . 51988 1
542 . 1 . 1 111 111 ALA N N 15 128.026 0.050 . 1 . . . . . 111 ALA N . 51988 1
543 . 1 . 1 112 112 LEU H H 1 8.619 0.005 . 1 . . . . . 112 LEU HN . 51988 1
544 . 1 . 1 112 112 LEU C C 13 173.605 0.050 . 1 . . . . . 112 LEU C . 51988 1
545 . 1 . 1 112 112 LEU CA C 13 54.242 0.050 . 1 . . . . . 112 LEU CA . 51988 1
546 . 1 . 1 112 112 LEU CB C 13 42.673 0.050 . 1 . . . . . 112 LEU CB . 51988 1
547 . 1 . 1 112 112 LEU N N 15 123.903 0.050 . 1 . . . . . 112 LEU N . 51988 1
548 . 1 . 1 113 113 ALA H H 1 9.374 0.005 . 1 . . . . . 113 ALA HN . 51988 1
549 . 1 . 1 113 113 ALA C C 13 173.865 0.050 . 1 . . . . . 113 ALA C . 51988 1
550 . 1 . 1 113 113 ALA CA C 13 49.590 0.050 . 1 . . . . . 113 ALA CA . 51988 1
551 . 1 . 1 113 113 ALA CB C 13 19.619 0.050 . 1 . . . . . 113 ALA CB . 51988 1
552 . 1 . 1 113 113 ALA N N 15 134.432 0.050 . 1 . . . . . 113 ALA N . 51988 1
553 . 1 . 1 114 114 SER H H 1 7.336 0.005 . 1 . . . . . 114 SER HN . 51988 1
554 . 1 . 1 114 114 SER C C 13 175.556 0.050 . 1 . . . . . 114 SER C . 51988 1
555 . 1 . 1 114 114 SER CA C 13 56.124 0.050 . 1 . . . . . 114 SER CA . 51988 1
556 . 1 . 1 114 114 SER CB C 13 64.341 0.050 . 1 . . . . . 114 SER CB . 51988 1
557 . 1 . 1 114 114 SER N N 15 113.029 0.050 . 1 . . . . . 114 SER N . 51988 1
558 . 1 . 1 115 115 ALA H H 1 8.483 0.005 . 1 . . . . . 115 ALA HN . 51988 1
559 . 1 . 1 115 115 ALA C C 13 177.230 0.050 . 1 . . . . . 115 ALA C . 51988 1
560 . 1 . 1 115 115 ALA CA C 13 52.419 0.050 . 1 . . . . . 115 ALA CA . 51988 1
561 . 1 . 1 115 115 ALA CB C 13 17.380 0.050 . 1 . . . . . 115 ALA CB . 51988 1
562 . 1 . 1 115 115 ALA N N 15 128.651 0.050 . 1 . . . . . 115 ALA N . 51988 1
563 . 1 . 1 116 116 SER H H 1 9.114 0.005 . 1 . . . . . 116 SER HN . 51988 1
564 . 1 . 1 116 116 SER C C 13 179.221 0.050 . 1 . . . . . 116 SER C . 51988 1
565 . 1 . 1 116 116 SER CA C 13 55.847 0.050 . 1 . . . . . 116 SER CA . 51988 1
566 . 1 . 1 116 116 SER CB C 13 62.943 0.050 . 1 . . . . . 116 SER CB . 51988 1
567 . 1 . 1 116 116 SER N N 15 112.933 0.050 . 1 . . . . . 116 SER N . 51988 1
568 . 1 . 1 117 117 LYS H H 1 11.244 0.005 . 1 . . . . . 117 LYS HN . 51988 1
569 . 1 . 1 117 117 LYS C C 13 177.332 0.050 . 1 . . . . . 117 LYS C . 51988 1
570 . 1 . 1 117 117 LYS CA C 13 57.971 0.050 . 1 . . . . . 117 LYS CA . 51988 1
571 . 1 . 1 117 117 LYS CB C 13 31.136 0.050 . 1 . . . . . 117 LYS CB . 51988 1
572 . 1 . 1 117 117 LYS N N 15 136.801 0.050 . 1 . . . . . 117 LYS N . 51988 1
573 . 1 . 1 118 118 ASN H H 1 8.200 0.005 . 1 . . . . . 118 ASN HN . 51988 1
574 . 1 . 1 118 118 ASN C C 13 174.308 0.050 . 1 . . . . . 118 ASN C . 51988 1
575 . 1 . 1 118 118 ASN CA C 13 54.346 0.050 . 1 . . . . . 118 ASN CA . 51988 1
576 . 1 . 1 118 118 ASN CB C 13 39.533 0.050 . 1 . . . . . 118 ASN CB . 51988 1
577 . 1 . 1 118 118 ASN N N 15 116.688 0.050 . 1 . . . . . 118 ASN N . 51988 1
578 . 1 . 1 119 119 GLY H H 1 7.464 0.005 . 1 . . . . . 119 GLY HN . 51988 1
579 . 1 . 1 119 119 GLY C C 13 171.899 0.050 . 1 . . . . . 119 GLY C . 51988 1
580 . 1 . 1 119 119 GLY CA C 13 48.087 0.050 . 1 . . . . . 119 GLY CA . 51988 1
581 . 1 . 1 119 119 GLY N N 15 106.180 0.050 . 1 . . . . . 119 GLY N . 51988 1
582 . 1 . 1 120 120 PRO C C 13 179.260 0.050 . 1 . . . . . 120 PRO C . 51988 1
583 . 1 . 1 120 120 PRO CA C 13 66.084 0.050 . 1 . . . . . 120 PRO CA . 51988 1
584 . 1 . 1 120 120 PRO CB C 13 30.439 0.050 . 1 . . . . . 120 PRO CB . 51988 1
585 . 1 . 1 121 121 PHE H H 1 7.730 0.005 . 1 . . . . . 121 PHE HN . 51988 1
586 . 1 . 1 121 121 PHE C C 13 177.555 0.050 . 1 . . . . . 121 PHE C . 51988 1
587 . 1 . 1 121 121 PHE CA C 13 60.225 0.050 . 1 . . . . . 121 PHE CA . 51988 1
588 . 1 . 1 121 121 PHE CB C 13 38.818 0.050 . 1 . . . . . 121 PHE CB . 51988 1
589 . 1 . 1 121 121 PHE N N 15 119.609 0.050 . 1 . . . . . 121 PHE N . 51988 1
590 . 1 . 1 122 122 LEU H H 1 7.951 0.005 . 1 . . . . . 122 LEU HN . 51988 1
591 . 1 . 1 122 122 LEU C C 13 178.622 0.050 . 1 . . . . . 122 LEU C . 51988 1
592 . 1 . 1 122 122 LEU CA C 13 57.976 0.050 . 1 . . . . . 122 LEU CA . 51988 1
593 . 1 . 1 122 122 LEU CB C 13 40.824 0.050 . 1 . . . . . 122 LEU CB . 51988 1
594 . 1 . 1 122 122 LEU N N 15 120.086 0.050 . 1 . . . . . 122 LEU N . 51988 1
595 . 1 . 1 123 123 LEU H H 1 8.440 0.005 . 1 . . . . . 123 LEU HN . 51988 1
596 . 1 . 1 123 123 LEU C C 13 179.120 0.050 . 1 . . . . . 123 LEU C . 51988 1
597 . 1 . 1 123 123 LEU CA C 13 58.224 0.050 . 1 . . . . . 123 LEU CA . 51988 1
598 . 1 . 1 123 123 LEU CB C 13 40.184 0.050 . 1 . . . . . 123 LEU CB . 51988 1
599 . 1 . 1 123 123 LEU N N 15 117.471 0.050 . 1 . . . . . 123 LEU N . 51988 1
600 . 1 . 1 124 124 GLU H H 1 7.587 0.005 . 1 . . . . . 124 GLU HN . 51988 1
601 . 1 . 1 124 124 GLU C C 13 180.877 0.050 . 1 . . . . . 124 GLU C . 51988 1
602 . 1 . 1 124 124 GLU CA C 13 58.620 0.050 . 1 . . . . . 124 GLU CA . 51988 1
603 . 1 . 1 124 124 GLU CB C 13 28.034 0.050 . 1 . . . . . 124 GLU CB . 51988 1
604 . 1 . 1 124 124 GLU N N 15 120.906 0.050 . 1 . . . . . 124 GLU N . 51988 1
605 . 1 . 1 125 125 ARG H H 1 8.139 0.005 . 1 . . . . . 125 ARG HN . 51988 1
606 . 1 . 1 125 125 ARG C C 13 178.411 0.050 . 1 . . . . . 125 ARG C . 51988 1
607 . 1 . 1 125 125 ARG CA C 13 56.754 0.050 . 1 . . . . . 125 ARG CA . 51988 1
608 . 1 . 1 125 125 ARG CB C 13 28.301 0.050 . 1 . . . . . 125 ARG CB . 51988 1
609 . 1 . 1 125 125 ARG N N 15 120.993 0.050 . 1 . . . . . 125 ARG N . 51988 1
610 . 1 . 1 126 126 MET H H 1 7.291 0.005 . 1 . . . . . 126 MET HN . 51988 1
611 . 1 . 1 126 126 MET C C 13 173.598 0.050 . 1 . . . . . 126 MET C . 51988 1
612 . 1 . 1 126 126 MET CA C 13 55.797 0.050 . 1 . . . . . 126 MET CA . 51988 1
613 . 1 . 1 126 126 MET CB C 13 32.371 0.050 . 1 . . . . . 126 MET CB . 51988 1
614 . 1 . 1 126 126 MET N N 15 113.154 0.050 . 1 . . . . . 126 MET N . 51988 1
615 . 1 . 1 127 127 ASN H H 1 8.026 0.005 . 1 . . . . . 127 ASN HN . 51988 1
616 . 1 . 1 127 127 ASN C C 13 175.944 0.050 . 1 . . . . . 127 ASN C . 51988 1
617 . 1 . 1 127 127 ASN CA C 13 53.467 0.050 . 1 . . . . . 127 ASN CA . 51988 1
618 . 1 . 1 127 127 ASN CB C 13 36.464 0.050 . 1 . . . . . 127 ASN CB . 51988 1
619 . 1 . 1 127 127 ASN N N 15 117.094 0.050 . 1 . . . . . 127 ASN N . 51988 1
620 . 1 . 1 128 128 LEU H H 1 8.706 0.005 . 1 . . . . . 128 LEU HN . 51988 1
621 . 1 . 1 128 128 LEU C C 13 177.859 0.050 . 1 . . . . . 128 LEU C . 51988 1
622 . 1 . 1 128 128 LEU CA C 13 53.713 0.050 . 1 . . . . . 128 LEU CA . 51988 1
623 . 1 . 1 128 128 LEU CB C 13 44.510 0.050 . 1 . . . . . 128 LEU CB . 51988 1
624 . 1 . 1 128 128 LEU N N 15 114.239 0.050 . 1 . . . . . 128 LEU N . 51988 1
625 . 1 . 1 129 129 THR H H 1 7.447 0.005 . 1 . . . . . 129 THR HN . 51988 1
626 . 1 . 1 129 129 THR C C 13 176.392 0.050 . 1 . . . . . 129 THR C . 51988 1
627 . 1 . 1 129 129 THR CA C 13 67.002 0.050 . 1 . . . . . 129 THR CA . 51988 1
628 . 1 . 1 129 129 THR CB C 13 68.403 0.050 . 1 . . . . . 129 THR CB . 51988 1
629 . 1 . 1 129 129 THR N N 15 115.635 0.050 . 1 . . . . . 129 THR N . 51988 1
630 . 1 . 1 130 130 GLY H H 1 8.632 0.005 . 1 . . . . . 130 GLY HN . 51988 1
631 . 1 . 1 130 130 GLY C C 13 174.970 0.050 . 1 . . . . . 130 GLY C . 51988 1
632 . 1 . 1 130 130 GLY CA C 13 45.606 0.050 . 1 . . . . . 130 GLY CA . 51988 1
633 . 1 . 1 130 130 GLY N N 15 106.243 0.050 . 1 . . . . . 130 GLY N . 51988 1
634 . 1 . 1 131 131 TYR H H 1 7.799 0.005 . 1 . . . . . 131 TYR HN . 51988 1
635 . 1 . 1 131 131 TYR C C 13 174.529 0.050 . 1 . . . . . 131 TYR C . 51988 1
636 . 1 . 1 131 131 TYR CA C 13 59.792 0.050 . 1 . . . . . 131 TYR CA . 51988 1
637 . 1 . 1 131 131 TYR CB C 13 38.612 0.050 . 1 . . . . . 131 TYR CB . 51988 1
638 . 1 . 1 131 131 TYR N N 15 116.159 0.050 . 1 . . . . . 131 TYR N . 51988 1
639 . 1 . 1 132 132 PHE H H 1 7.390 0.005 . 1 . . . . . 132 PHE HN . 51988 1
640 . 1 . 1 132 132 PHE C C 13 175.861 0.050 . 1 . . . . . 132 PHE C . 51988 1
641 . 1 . 1 132 132 PHE CA C 13 58.316 0.050 . 1 . . . . . 132 PHE CA . 51988 1
642 . 1 . 1 132 132 PHE CB C 13 38.882 0.050 . 1 . . . . . 132 PHE CB . 51988 1
643 . 1 . 1 132 132 PHE N N 15 115.394 0.050 . 1 . . . . . 132 PHE N . 51988 1
644 . 1 . 1 133 133 ASP H H 1 9.235 0.005 . 1 . . . . . 133 ASP HN . 51988 1
645 . 1 . 1 133 133 ASP C C 13 176.404 0.050 . 1 . . . . . 133 ASP C . 51988 1
646 . 1 . 1 133 133 ASP CA C 13 56.679 0.050 . 1 . . . . . 133 ASP CA . 51988 1
647 . 1 . 1 133 133 ASP CB C 13 42.231 0.050 . 1 . . . . . 133 ASP CB . 51988 1
648 . 1 . 1 133 133 ASP N N 15 124.887 0.050 . 1 . . . . . 133 ASP N . 51988 1
649 . 1 . 1 134 134 ALA H H 1 7.707 0.005 . 1 . . . . . 134 ALA HN . 51988 1
650 . 1 . 1 134 134 ALA C C 13 175.462 0.050 . 1 . . . . . 134 ALA C . 51988 1
651 . 1 . 1 134 134 ALA CA C 13 51.679 0.050 . 1 . . . . . 134 ALA CA . 51988 1
652 . 1 . 1 134 134 ALA CB C 13 23.417 0.050 . 1 . . . . . 134 ALA CB . 51988 1
653 . 1 . 1 134 134 ALA N N 15 115.587 0.050 . 1 . . . . . 134 ALA N . 51988 1
654 . 1 . 1 135 135 ILE H H 1 8.641 0.005 . 1 . . . . . 135 ILE HN . 51988 1
655 . 1 . 1 135 135 ILE C C 13 175.801 0.050 . 1 . . . . . 135 ILE C . 51988 1
656 . 1 . 1 135 135 ILE CA C 13 60.531 0.050 . 1 . . . . . 135 ILE CA . 51988 1
657 . 1 . 1 135 135 ILE CB C 13 39.981 0.050 . 1 . . . . . 135 ILE CB . 51988 1
658 . 1 . 1 135 135 ILE N N 15 121.499 0.050 . 1 . . . . . 135 ILE N . 51988 1
659 . 1 . 1 136 136 ALA H H 1 8.579 0.005 . 1 . . . . . 136 ALA HN . 51988 1
660 . 1 . 1 136 136 ALA C C 13 175.490 0.050 . 1 . . . . . 136 ALA C . 51988 1
661 . 1 . 1 136 136 ALA CA C 13 51.486 0.050 . 1 . . . . . 136 ALA CA . 51988 1
662 . 1 . 1 136 136 ALA CB C 13 18.177 0.050 . 1 . . . . . 136 ALA CB . 51988 1
663 . 1 . 1 136 136 ALA N N 15 131.286 0.050 . 1 . . . . . 136 ALA N . 51988 1
664 . 1 . 1 137 137 ASP H H 1 8.483 0.005 . 1 . . . . . 137 ASP HN . 51988 1
665 . 1 . 1 137 137 ASP C C 13 176.265 0.050 . 1 . . . . . 137 ASP C . 51988 1
666 . 1 . 1 137 137 ASP CA C 13 50.679 0.050 . 1 . . . . . 137 ASP CA . 51988 1
667 . 1 . 1 137 137 ASP CB C 13 41.386 0.050 . 1 . . . . . 137 ASP CB . 51988 1
668 . 1 . 1 137 137 ASP N N 15 124.443 0.050 . 1 . . . . . 137 ASP N . 51988 1
669 . 1 . 1 138 138 PRO C C 13 178.103 0.050 . 1 . . . . . 138 PRO C . 51988 1
670 . 1 . 1 138 138 PRO CA C 13 63.487 0.050 . 1 . . . . . 138 PRO CA . 51988 1
671 . 1 . 1 138 138 PRO CB C 13 31.607 0.050 . 1 . . . . . 138 PRO CB . 51988 1
672 . 1 . 1 139 139 ALA H H 1 8.723 0.005 . 1 . . . . . 139 ALA HN . 51988 1
673 . 1 . 1 139 139 ALA C C 13 179.209 0.050 . 1 . . . . . 139 ALA C . 51988 1
674 . 1 . 1 139 139 ALA CA C 13 52.995 0.050 . 1 . . . . . 139 ALA CA . 51988 1
675 . 1 . 1 139 139 ALA CB C 13 18.163 0.050 . 1 . . . . . 139 ALA CB . 51988 1
676 . 1 . 1 139 139 ALA N N 15 120.466 0.050 . 1 . . . . . 139 ALA N . 51988 1
677 . 1 . 1 140 140 GLU H H 1 7.607 0.005 . 1 . . . . . 140 GLU HN . 51988 1
678 . 1 . 1 140 140 GLU C C 13 177.172 0.050 . 1 . . . . . 140 GLU C . 51988 1
679 . 1 . 1 140 140 GLU CA C 13 56.733 0.050 . 1 . . . . . 140 GLU CA . 51988 1
680 . 1 . 1 140 140 GLU CB C 13 29.924 0.050 . 1 . . . . . 140 GLU CB . 51988 1
681 . 1 . 1 140 140 GLU N N 15 118.130 0.050 . 1 . . . . . 140 GLU N . 51988 1
682 . 1 . 1 141 141 VAL H H 1 7.520 0.005 . 1 . . . . . 141 VAL HN . 51988 1
683 . 1 . 1 141 141 VAL C C 13 175.800 0.050 . 1 . . . . . 141 VAL C . 51988 1
684 . 1 . 1 141 141 VAL CA C 13 61.895 0.050 . 1 . . . . . 141 VAL CA . 51988 1
685 . 1 . 1 141 141 VAL CB C 13 31.756 0.050 . 1 . . . . . 141 VAL CB . 51988 1
686 . 1 . 1 141 141 VAL N N 15 117.002 0.050 . 1 . . . . . 141 VAL N . 51988 1
687 . 1 . 1 142 142 ALA H H 1 7.884 0.005 . 1 . . . . . 142 ALA HN . 51988 1
688 . 1 . 1 142 142 ALA C C 13 178.092 0.050 . 1 . . . . . 142 ALA C . 51988 1
689 . 1 . 1 142 142 ALA CA C 13 53.261 0.050 . 1 . . . . . 142 ALA CA . 51988 1
690 . 1 . 1 142 142 ALA CB C 13 17.916 0.050 . 1 . . . . . 142 ALA CB . 51988 1
691 . 1 . 1 142 142 ALA N N 15 124.102 0.050 . 1 . . . . . 142 ALA N . 51988 1
692 . 1 . 1 143 143 ALA H H 1 7.876 0.005 . 1 . . . . . 143 ALA HN . 51988 1
693 . 1 . 1 143 143 ALA C C 13 177.356 0.050 . 1 . . . . . 143 ALA C . 51988 1
694 . 1 . 1 143 143 ALA CA C 13 51.584 0.050 . 1 . . . . . 143 ALA CA . 51988 1
695 . 1 . 1 143 143 ALA CB C 13 19.322 0.050 . 1 . . . . . 143 ALA CB . 51988 1
696 . 1 . 1 143 143 ALA N N 15 120.561 0.050 . 1 . . . . . 143 ALA N . 51988 1
697 . 1 . 1 144 144 SER H H 1 7.797 0.005 . 1 . . . . . 144 SER HN . 51988 1
698 . 1 . 1 144 144 SER C C 13 175.552 0.050 . 1 . . . . . 144 SER C . 51988 1
699 . 1 . 1 144 144 SER CA C 13 57.608 0.050 . 1 . . . . . 144 SER CA . 51988 1
700 . 1 . 1 144 144 SER CB C 13 63.759 0.050 . 1 . . . . . 144 SER CB . 51988 1
701 . 1 . 1 144 144 SER N N 15 113.038 0.050 . 1 . . . . . 144 SER N . 51988 1
702 . 1 . 1 150 150 ILE C C 13 175.691 0.050 . 1 . . . . . 150 ILE C . 51988 1
703 . 1 . 1 150 150 ILE CA C 13 62.634 0.050 . 1 . . . . . 150 ILE CA . 51988 1
704 . 1 . 1 150 150 ILE CB C 13 37.452 0.050 . 1 . . . . . 150 ILE CB . 51988 1
705 . 1 . 1 151 151 PHE H H 1 7.232 0.005 . 1 . . . . . 151 PHE HN . 51988 1
706 . 1 . 1 151 151 PHE C C 13 177.866 0.050 . 1 . . . . . 151 PHE C . 51988 1
707 . 1 . 1 151 151 PHE CA C 13 62.280 0.050 . 1 . . . . . 151 PHE CA . 51988 1
708 . 1 . 1 151 151 PHE CB C 13 37.092 0.050 . 1 . . . . . 151 PHE CB . 51988 1
709 . 1 . 1 151 151 PHE N N 15 120.748 0.050 . 1 . . . . . 151 PHE N . 51988 1
710 . 1 . 1 152 152 ILE H H 1 7.910 0.005 . 1 . . . . . 152 ILE HN . 51988 1
711 . 1 . 1 152 152 ILE C C 13 177.861 0.050 . 1 . . . . . 152 ILE C . 51988 1
712 . 1 . 1 152 152 ILE CA C 13 65.390 0.050 . 1 . . . . . 152 ILE CA . 51988 1
713 . 1 . 1 152 152 ILE CB C 13 37.291 0.050 . 1 . . . . . 152 ILE CB . 51988 1
714 . 1 . 1 152 152 ILE N N 15 120.261 0.050 . 1 . . . . . 152 ILE N . 51988 1
715 . 1 . 1 153 153 ALA H H 1 8.284 0.005 . 1 . . . . . 153 ALA HN . 51988 1
716 . 1 . 1 153 153 ALA C C 13 180.916 0.050 . 1 . . . . . 153 ALA C . 51988 1
717 . 1 . 1 153 153 ALA CA C 13 54.311 0.050 . 1 . . . . . 153 ALA CA . 51988 1
718 . 1 . 1 153 153 ALA CB C 13 17.713 0.050 . 1 . . . . . 153 ALA CB . 51988 1
719 . 1 . 1 153 153 ALA N N 15 120.077 0.050 . 1 . . . . . 153 ALA N . 51988 1
720 . 1 . 1 154 154 ALA H H 1 7.977 0.005 . 1 . . . . . 154 ALA HN . 51988 1
721 . 1 . 1 154 154 ALA C C 13 176.843 0.050 . 1 . . . . . 154 ALA C . 51988 1
722 . 1 . 1 154 154 ALA CA C 13 55.072 0.050 . 1 . . . . . 154 ALA CA . 51988 1
723 . 1 . 1 154 154 ALA CB C 13 18.085 0.050 . 1 . . . . . 154 ALA CB . 51988 1
724 . 1 . 1 154 154 ALA N N 15 122.371 0.050 . 1 . . . . . 154 ALA N . 51988 1
725 . 1 . 1 155 155 ALA H H 1 7.511 0.005 . 1 . . . . . 155 ALA HN . 51988 1
726 . 1 . 1 155 155 ALA C C 13 179.712 0.050 . 1 . . . . . 155 ALA C . 51988 1
727 . 1 . 1 155 155 ALA CA C 13 54.230 0.050 . 1 . . . . . 155 ALA CA . 51988 1
728 . 1 . 1 155 155 ALA CB C 13 15.918 0.050 . 1 . . . . . 155 ALA CB . 51988 1
729 . 1 . 1 155 155 ALA N N 15 118.853 0.050 . 1 . . . . . 155 ALA N . 51988 1
730 . 1 . 1 156 156 HIS H H 1 8.444 0.005 . 1 . . . . . 156 HIS HN . 51988 1
731 . 1 . 1 156 156 HIS C C 13 179.840 0.050 . 1 . . . . . 156 HIS C . 51988 1
732 . 1 . 1 156 156 HIS CA C 13 58.163 0.050 . 1 . . . . . 156 HIS CA . 51988 1
733 . 1 . 1 156 156 HIS CB C 13 29.035 0.050 . 1 . . . . . 156 HIS CB . 51988 1
734 . 1 . 1 156 156 HIS N N 15 116.515 0.050 . 1 . . . . . 156 HIS N . 51988 1
735 . 1 . 1 157 157 ALA H H 1 8.375 0.005 . 1 . . . . . 157 ALA HN . 51988 1
736 . 1 . 1 157 157 ALA C C 13 179.413 0.050 . 1 . . . . . 157 ALA C . 51988 1
737 . 1 . 1 157 157 ALA CA C 13 54.091 0.050 . 1 . . . . . 157 ALA CA . 51988 1
738 . 1 . 1 157 157 ALA CB C 13 17.680 0.050 . 1 . . . . . 157 ALA CB . 51988 1
739 . 1 . 1 157 157 ALA N N 15 122.191 0.050 . 1 . . . . . 157 ALA N . 51988 1
740 . 1 . 1 158 158 VAL H H 1 7.281 0.005 . 1 . . . . . 158 VAL HN . 51988 1
741 . 1 . 1 158 158 VAL C C 13 175.558 0.050 . 1 . . . . . 158 VAL C . 51988 1
742 . 1 . 1 158 158 VAL CA C 13 59.526 0.050 . 1 . . . . . 158 VAL CA . 51988 1
743 . 1 . 1 158 158 VAL CB C 13 30.221 0.050 . 1 . . . . . 158 VAL CB . 51988 1
744 . 1 . 1 158 158 VAL N N 15 107.725 0.050 . 1 . . . . . 158 VAL N . 51988 1
745 . 1 . 1 159 159 GLY H H 1 7.823 0.005 . 1 . . . . . 159 GLY HN . 51988 1
746 . 1 . 1 159 159 GLY C C 13 174.639 0.050 . 1 . . . . . 159 GLY C . 51988 1
747 . 1 . 1 159 159 GLY CA C 13 45.968 0.050 . 1 . . . . . 159 GLY CA . 51988 1
748 . 1 . 1 159 159 GLY N N 15 110.097 0.050 . 1 . . . . . 159 GLY N . 51988 1
749 . 1 . 1 160 160 VAL H H 1 7.719 0.005 . 1 . . . . . 160 VAL HN . 51988 1
750 . 1 . 1 160 160 VAL C C 13 174.199 0.050 . 1 . . . . . 160 VAL C . 51988 1
751 . 1 . 1 160 160 VAL CA C 13 58.875 0.050 . 1 . . . . . 160 VAL CA . 51988 1
752 . 1 . 1 160 160 VAL CB C 13 33.800 0.050 . 1 . . . . . 160 VAL CB . 51988 1
753 . 1 . 1 160 160 VAL N N 15 116.875 0.050 . 1 . . . . . 160 VAL N . 51988 1
754 . 1 . 1 161 161 ALA H H 1 8.673 0.005 . 1 . . . . . 161 ALA HN . 51988 1
755 . 1 . 1 161 161 ALA C C 13 178.706 0.050 . 1 . . . . . 161 ALA C . 51988 1
756 . 1 . 1 161 161 ALA CA C 13 49.522 0.050 . 1 . . . . . 161 ALA CA . 51988 1
757 . 1 . 1 161 161 ALA CB C 13 17.241 0.050 . 1 . . . . . 161 ALA CB . 51988 1
758 . 1 . 1 161 161 ALA N N 15 125.592 0.050 . 1 . . . . . 161 ALA N . 51988 1
759 . 1 . 1 162 162 PRO C C 13 177.536 0.050 . 1 . . . . . 162 PRO C . 51988 1
760 . 1 . 1 162 162 PRO CA C 13 65.795 0.050 . 1 . . . . . 162 PRO CA . 51988 1
761 . 1 . 1 162 162 PRO CB C 13 30.679 0.050 . 1 . . . . . 162 PRO CB . 51988 1
762 . 1 . 1 163 163 SER H H 1 7.742 0.005 . 1 . . . . . 163 SER HN . 51988 1
763 . 1 . 1 163 163 SER C C 13 175.793 0.050 . 1 . . . . . 163 SER C . 51988 1
764 . 1 . 1 163 163 SER CA C 13 59.647 0.050 . 1 . . . . . 163 SER CA . 51988 1
765 . 1 . 1 163 163 SER CB C 13 61.816 0.050 . 1 . . . . . 163 SER CB . 51988 1
766 . 1 . 1 163 163 SER N N 15 106.589 0.050 . 1 . . . . . 163 SER N . 51988 1
767 . 1 . 1 164 164 GLU H H 1 7.897 0.005 . 1 . . . . . 164 GLU HN . 51988 1
768 . 1 . 1 164 164 GLU C C 13 174.832 0.050 . 1 . . . . . 164 GLU C . 51988 1
769 . 1 . 1 164 164 GLU CA C 13 55.468 0.050 . 1 . . . . . 164 GLU CA . 51988 1
770 . 1 . 1 164 164 GLU CB C 13 29.223 0.050 . 1 . . . . . 164 GLU CB . 51988 1
771 . 1 . 1 164 164 GLU N N 15 121.618 0.050 . 1 . . . . . 164 GLU N . 51988 1
772 . 1 . 1 165 165 SER H H 1 8.094 0.005 . 1 . . . . . 165 SER HN . 51988 1
773 . 1 . 1 165 165 SER C C 13 172.168 0.050 . 1 . . . . . 165 SER C . 51988 1
774 . 1 . 1 165 165 SER CA C 13 57.610 0.050 . 1 . . . . . 165 SER CA . 51988 1
775 . 1 . 1 165 165 SER CB C 13 65.422 0.050 . 1 . . . . . 165 SER CB . 51988 1
776 . 1 . 1 165 165 SER N N 15 115.178 0.050 . 1 . . . . . 165 SER N . 51988 1
777 . 1 . 1 166 166 ILE H H 1 7.720 0.005 . 1 . . . . . 166 ILE HN . 51988 1
778 . 1 . 1 166 166 ILE C C 13 175.324 0.050 . 1 . . . . . 166 ILE C . 51988 1
779 . 1 . 1 166 166 ILE CA C 13 59.013 0.050 . 1 . . . . . 166 ILE CA . 51988 1
780 . 1 . 1 166 166 ILE CB C 13 40.455 0.050 . 1 . . . . . 166 ILE CB . 51988 1
781 . 1 . 1 166 166 ILE N N 15 121.689 0.050 . 1 . . . . . 166 ILE N . 51988 1
782 . 1 . 1 167 167 GLY H H 1 8.711 0.005 . 1 . . . . . 167 GLY HN . 51988 1
783 . 1 . 1 167 167 GLY C C 13 170.257 0.050 . 1 . . . . . 167 GLY C . 51988 1
784 . 1 . 1 167 167 GLY CA C 13 43.539 0.050 . 1 . . . . . 167 GLY CA . 51988 1
785 . 1 . 1 167 167 GLY N N 15 112.287 0.050 . 1 . . . . . 167 GLY N . 51988 1
786 . 1 . 1 168 168 LEU H H 1 8.126 0.005 . 1 . . . . . 168 LEU HN . 51988 1
787 . 1 . 1 168 168 LEU C C 13 175.397 0.050 . 1 . . . . . 168 LEU C . 51988 1
788 . 1 . 1 168 168 LEU CA C 13 52.700 0.050 . 1 . . . . . 168 LEU CA . 51988 1
789 . 1 . 1 168 168 LEU CB C 13 40.954 0.050 . 1 . . . . . 168 LEU CB . 51988 1
790 . 1 . 1 168 168 LEU N N 15 123.841 0.050 . 1 . . . . . 168 LEU N . 51988 1
791 . 1 . 1 169 169 GLU H H 1 6.893 0.005 . 1 . . . . . 169 GLU HN . 51988 1
792 . 1 . 1 169 169 GLU C C 13 173.610 0.050 . 1 . . . . . 169 GLU C . 51988 1
793 . 1 . 1 169 169 GLU CA C 13 55.580 0.050 . 1 . . . . . 169 GLU CA . 51988 1
794 . 1 . 1 169 169 GLU CB C 13 37.849 0.050 . 1 . . . . . 169 GLU CB . 51988 1
795 . 1 . 1 169 169 GLU N N 15 122.951 0.050 . 1 . . . . . 169 GLU N . 51988 1
796 . 1 . 1 170 170 ASP H H 1 8.888 0.005 . 1 . . . . . 170 ASP HN . 51988 1
797 . 1 . 1 170 170 ASP C C 13 174.795 0.050 . 1 . . . . . 170 ASP C . 51988 1
798 . 1 . 1 170 170 ASP CA C 13 52.597 0.050 . 1 . . . . . 170 ASP CA . 51988 1
799 . 1 . 1 170 170 ASP CB C 13 42.401 0.050 . 1 . . . . . 170 ASP CB . 51988 1
800 . 1 . 1 170 170 ASP N N 15 115.560 0.050 . 1 . . . . . 170 ASP N . 51988 1
801 . 1 . 1 171 171 SER H H 1 8.306 0.005 . 1 . . . . . 171 SER HN . 51988 1
802 . 1 . 1 171 171 SER C C 13 174.890 0.050 . 1 . . . . . 171 SER C . 51988 1
803 . 1 . 1 171 171 SER CA C 13 56.599 0.050 . 1 . . . . . 171 SER CA . 51988 1
804 . 1 . 1 171 171 SER CB C 13 65.010 0.050 . 1 . . . . . 171 SER CB . 51988 1
805 . 1 . 1 171 171 SER N N 15 116.749 0.050 . 1 . . . . . 171 SER N . 51988 1
806 . 1 . 1 172 172 GLN H H 1 9.375 0.005 . 1 . . . . . 172 GLN HN . 51988 1
807 . 1 . 1 172 172 GLN C C 13 178.103 0.050 . 1 . . . . . 172 GLN C . 51988 1
808 . 1 . 1 172 172 GLN CA C 13 60.158 0.050 . 1 . . . . . 172 GLN CA . 51988 1
809 . 1 . 1 172 172 GLN CB C 13 27.162 0.050 . 1 . . . . . 172 GLN CB . 51988 1
810 . 1 . 1 172 172 GLN N N 15 128.260 0.050 . 1 . . . . . 172 GLN N . 51988 1
811 . 1 . 1 173 173 ALA H H 1 9.007 0.005 . 1 . . . . . 173 ALA HN . 51988 1
812 . 1 . 1 173 173 ALA C C 13 180.003 0.050 . 1 . . . . . 173 ALA C . 51988 1
813 . 1 . 1 173 173 ALA CA C 13 54.199 0.050 . 1 . . . . . 173 ALA CA . 51988 1
814 . 1 . 1 173 173 ALA CB C 13 16.701 0.050 . 1 . . . . . 173 ALA CB . 51988 1
815 . 1 . 1 173 173 ALA N N 15 120.896 0.050 . 1 . . . . . 173 ALA N . 51988 1
816 . 1 . 1 174 174 GLY H H 1 7.120 0.005 . 1 . . . . . 174 GLY HN . 51988 1
817 . 1 . 1 174 174 GLY C C 13 174.841 0.050 . 1 . . . . . 174 GLY C . 51988 1
818 . 1 . 1 174 174 GLY CA C 13 45.873 0.050 . 1 . . . . . 174 GLY CA . 51988 1
819 . 1 . 1 174 174 GLY N N 15 108.323 0.050 . 1 . . . . . 174 GLY N . 51988 1
820 . 1 . 1 175 175 ILE H H 1 8.074 0.005 . 1 . . . . . 175 ILE HN . 51988 1
821 . 1 . 1 175 175 ILE C C 13 177.674 0.050 . 1 . . . . . 175 ILE C . 51988 1
822 . 1 . 1 175 175 ILE CA C 13 62.332 0.050 . 1 . . . . . 175 ILE CA . 51988 1
823 . 1 . 1 175 175 ILE CB C 13 34.697 0.050 . 1 . . . . . 175 ILE CB . 51988 1
824 . 1 . 1 175 175 ILE N N 15 122.883 0.050 . 1 . . . . . 175 ILE N . 51988 1
825 . 1 . 1 176 176 GLN H H 1 7.775 0.005 . 1 . . . . . 176 GLN HN . 51988 1
826 . 1 . 1 176 176 GLN C C 13 177.145 0.050 . 1 . . . . . 176 GLN C . 51988 1
827 . 1 . 1 176 176 GLN CA C 13 57.955 0.050 . 1 . . . . . 176 GLN CA . 51988 1
828 . 1 . 1 176 176 GLN CB C 13 27.125 0.050 . 1 . . . . . 176 GLN CB . 51988 1
829 . 1 . 1 176 176 GLN N N 15 119.560 0.050 . 1 . . . . . 176 GLN N . 51988 1
830 . 1 . 1 177 177 ALA H H 1 7.856 0.005 . 1 . . . . . 177 ALA HN . 51988 1
831 . 1 . 1 177 177 ALA C C 13 180.385 0.050 . 1 . . . . . 177 ALA C . 51988 1
832 . 1 . 1 177 177 ALA CA C 13 54.763 0.050 . 1 . . . . . 177 ALA CA . 51988 1
833 . 1 . 1 177 177 ALA CB C 13 18.448 0.050 . 1 . . . . . 177 ALA CB . 51988 1
834 . 1 . 1 177 177 ALA N N 15 122.533 0.050 . 1 . . . . . 177 ALA N . 51988 1
835 . 1 . 1 178 178 ILE H H 1 7.914 0.005 . 1 . . . . . 178 ILE HN . 51988 1
836 . 1 . 1 178 178 ILE C C 13 179.737 0.050 . 1 . . . . . 178 ILE C . 51988 1
837 . 1 . 1 178 178 ILE CA C 13 65.103 0.050 . 1 . . . . . 178 ILE CA . 51988 1
838 . 1 . 1 178 178 ILE CB C 13 36.466 0.050 . 1 . . . . . 178 ILE CB . 51988 1
839 . 1 . 1 178 178 ILE N N 15 119.308 0.050 . 1 . . . . . 178 ILE N . 51988 1
840 . 1 . 1 179 179 LYS H H 1 8.264 0.005 . 1 . . . . . 179 LYS HN . 51988 1
841 . 1 . 1 179 179 LYS C C 13 180.947 0.050 . 1 . . . . . 179 LYS C . 51988 1
842 . 1 . 1 179 179 LYS CA C 13 59.224 0.050 . 1 . . . . . 179 LYS CA . 51988 1
843 . 1 . 1 179 179 LYS CB C 13 31.491 0.050 . 1 . . . . . 179 LYS CB . 51988 1
844 . 1 . 1 179 179 LYS N N 15 121.141 0.050 . 1 . . . . . 179 LYS N . 51988 1
845 . 1 . 1 180 180 ASP H H 1 8.866 0.005 . 1 . . . . . 180 ASP HN . 51988 1
846 . 1 . 1 180 180 ASP C C 13 178.145 0.050 . 1 . . . . . 180 ASP C . 51988 1
847 . 1 . 1 180 180 ASP CA C 13 56.729 0.050 . 1 . . . . . 180 ASP CA . 51988 1
848 . 1 . 1 180 180 ASP CB C 13 39.490 0.050 . 1 . . . . . 180 ASP CB . 51988 1
849 . 1 . 1 180 180 ASP N N 15 121.148 0.050 . 1 . . . . . 180 ASP N . 51988 1
850 . 1 . 1 181 181 SER H H 1 8.047 0.005 . 1 . . . . . 181 SER HN . 51988 1
851 . 1 . 1 181 181 SER C C 13 174.007 0.050 . 1 . . . . . 181 SER C . 51988 1
852 . 1 . 1 181 181 SER CA C 13 60.654 0.050 . 1 . . . . . 181 SER CA . 51988 1
853 . 1 . 1 181 181 SER CB C 13 64.168 0.050 . 1 . . . . . 181 SER CB . 51988 1
854 . 1 . 1 181 181 SER N N 15 115.957 0.050 . 1 . . . . . 181 SER N . 51988 1
855 . 1 . 1 182 182 GLY H H 1 7.424 0.005 . 1 . . . . . 182 GLY HN . 51988 1
856 . 1 . 1 182 182 GLY C C 13 173.439 0.050 . 1 . . . . . 182 GLY C . 51988 1
857 . 1 . 1 182 182 GLY CA C 13 43.936 0.050 . 1 . . . . . 182 GLY CA . 51988 1
858 . 1 . 1 182 182 GLY N N 15 108.857 0.050 . 1 . . . . . 182 GLY N . 51988 1
859 . 1 . 1 183 183 ALA H H 1 7.176 0.005 . 1 . . . . . 183 ALA HN . 51988 1
860 . 1 . 1 183 183 ALA C C 13 175.130 0.050 . 1 . . . . . 183 ALA C . 51988 1
861 . 1 . 1 183 183 ALA CA C 13 50.771 0.050 . 1 . . . . . 183 ALA CA . 51988 1
862 . 1 . 1 183 183 ALA CB C 13 19.686 0.050 . 1 . . . . . 183 ALA CB . 51988 1
863 . 1 . 1 183 183 ALA N N 15 124.573 0.050 . 1 . . . . . 183 ALA N . 51988 1
864 . 1 . 1 184 184 LEU H H 1 8.181 0.005 . 1 . . . . . 184 LEU HN . 51988 1
865 . 1 . 1 184 184 LEU C C 13 174.746 0.050 . 1 . . . . . 184 LEU C . 51988 1
866 . 1 . 1 184 184 LEU CA C 13 51.420 0.050 . 1 . . . . . 184 LEU CA . 51988 1
867 . 1 . 1 184 184 LEU CB C 13 43.174 0.050 . 1 . . . . . 184 LEU CB . 51988 1
868 . 1 . 1 184 184 LEU N N 15 122.832 0.050 . 1 . . . . . 184 LEU N . 51988 1
869 . 1 . 1 185 185 PRO C C 13 176.643 0.050 . 1 . . . . . 185 PRO C . 51988 1
870 . 1 . 1 185 185 PRO CA C 13 61.037 0.050 . 1 . . . . . 185 PRO CA . 51988 1
871 . 1 . 1 185 185 PRO CB C 13 31.534 0.050 . 1 . . . . . 185 PRO CB . 51988 1
872 . 1 . 1 186 186 ILE H H 1 8.290 0.005 . 1 . . . . . 186 ILE HN . 51988 1
873 . 1 . 1 186 186 ILE C C 13 178.620 0.050 . 1 . . . . . 186 ILE C . 51988 1
874 . 1 . 1 186 186 ILE CA C 13 61.283 0.050 . 1 . . . . . 186 ILE CA . 51988 1
875 . 1 . 1 186 186 ILE CB C 13 38.162 0.050 . 1 . . . . . 186 ILE CB . 51988 1
876 . 1 . 1 186 186 ILE N N 15 119.103 0.050 . 1 . . . . . 186 ILE N . 51988 1
877 . 1 . 1 187 187 GLY H H 1 8.888 0.005 . 1 . . . . . 187 GLY HN . 51988 1
878 . 1 . 1 187 187 GLY C C 13 171.092 0.050 . 1 . . . . . 187 GLY C . 51988 1
879 . 1 . 1 187 187 GLY CA C 13 44.847 0.050 . 1 . . . . . 187 GLY CA . 51988 1
880 . 1 . 1 187 187 GLY N N 15 115.599 0.050 . 1 . . . . . 187 GLY N . 51988 1
881 . 1 . 1 188 188 VAL H H 1 7.527 0.005 . 1 . . . . . 188 VAL HN . 51988 1
882 . 1 . 1 188 188 VAL C C 13 173.946 0.050 . 1 . . . . . 188 VAL C . 51988 1
883 . 1 . 1 188 188 VAL CA C 13 57.248 0.050 . 1 . . . . . 188 VAL CA . 51988 1
884 . 1 . 1 188 188 VAL CB C 13 31.811 0.050 . 1 . . . . . 188 VAL CB . 51988 1
885 . 1 . 1 188 188 VAL N N 15 117.947 0.050 . 1 . . . . . 188 VAL N . 51988 1
886 . 1 . 1 189 189 GLY H H 1 8.270 0.005 . 1 . . . . . 189 GLY HN . 51988 1
887 . 1 . 1 189 189 GLY C C 13 171.230 0.050 . 1 . . . . . 189 GLY C . 51988 1
888 . 1 . 1 189 189 GLY CA C 13 44.139 0.050 . 1 . . . . . 189 GLY CA . 51988 1
889 . 1 . 1 189 189 GLY N N 15 113.426 0.050 . 1 . . . . . 189 GLY N . 51988 1
890 . 1 . 1 190 190 ARG H H 1 8.584 0.005 . 1 . . . . . 190 ARG HN . 51988 1
891 . 1 . 1 190 190 ARG C C 13 175.848 0.050 . 1 . . . . . 190 ARG C . 51988 1
892 . 1 . 1 190 190 ARG CA C 13 52.530 0.050 . 1 . . . . . 190 ARG CA . 51988 1
893 . 1 . 1 190 190 ARG CB C 13 29.761 0.050 . 1 . . . . . 190 ARG CB . 51988 1
894 . 1 . 1 190 190 ARG N N 15 120.891 0.050 . 1 . . . . . 190 ARG N . 51988 1
895 . 1 . 1 191 191 PRO C C 13 178.643 0.050 . 1 . . . . . 191 PRO C . 51988 1
896 . 1 . 1 191 191 PRO CA C 13 64.483 0.050 . 1 . . . . . 191 PRO CA . 51988 1
897 . 1 . 1 191 191 PRO CB C 13 30.735 0.050 . 1 . . . . . 191 PRO CB . 51988 1
898 . 1 . 1 192 192 GLU H H 1 9.571 0.005 . 1 . . . . . 192 GLU HN . 51988 1
899 . 1 . 1 192 192 GLU C C 13 176.790 0.050 . 1 . . . . . 192 GLU C . 51988 1
900 . 1 . 1 192 192 GLU CA C 13 59.128 0.050 . 1 . . . . . 192 GLU CA . 51988 1
901 . 1 . 1 192 192 GLU CB C 13 27.764 0.050 . 1 . . . . . 192 GLU CB . 51988 1
902 . 1 . 1 192 192 GLU N N 15 118.640 0.050 . 1 . . . . . 192 GLU N . 51988 1
903 . 1 . 1 193 193 ASP H H 1 7.270 0.005 . 1 . . . . . 193 ASP HN . 51988 1
904 . 1 . 1 193 193 ASP C C 13 176.767 0.050 . 1 . . . . . 193 ASP C . 51988 1
905 . 1 . 1 193 193 ASP CA C 13 54.837 0.050 . 1 . . . . . 193 ASP CA . 51988 1
906 . 1 . 1 193 193 ASP CB C 13 41.631 0.050 . 1 . . . . . 193 ASP CB . 51988 1
907 . 1 . 1 193 193 ASP N N 15 115.938 0.050 . 1 . . . . . 193 ASP N . 51988 1
908 . 1 . 1 194 194 LEU H H 1 7.602 0.005 . 1 . . . . . 194 LEU HN . 51988 1
909 . 1 . 1 194 194 LEU C C 13 176.394 0.050 . 1 . . . . . 194 LEU C . 51988 1
910 . 1 . 1 194 194 LEU CA C 13 55.486 0.050 . 1 . . . . . 194 LEU CA . 51988 1
911 . 1 . 1 194 194 LEU CB C 13 42.635 0.050 . 1 . . . . . 194 LEU CB . 51988 1
912 . 1 . 1 194 194 LEU N N 15 117.401 0.050 . 1 . . . . . 194 LEU N . 51988 1
913 . 1 . 1 195 195 GLY H H 1 8.038 0.005 . 1 . . . . . 195 GLY HN . 51988 1
914 . 1 . 1 195 195 GLY C C 13 172.966 0.050 . 1 . . . . . 195 GLY C . 51988 1
915 . 1 . 1 195 195 GLY CA C 13 43.764 0.050 . 1 . . . . . 195 GLY CA . 51988 1
916 . 1 . 1 195 195 GLY N N 15 107.484 0.050 . 1 . . . . . 195 GLY N . 51988 1
917 . 1 . 1 196 196 ASP H H 1 7.992 0.005 . 1 . . . . . 196 ASP HN . 51988 1
918 . 1 . 1 196 196 ASP C C 13 176.831 0.050 . 1 . . . . . 196 ASP C . 51988 1
919 . 1 . 1 196 196 ASP CA C 13 53.907 0.050 . 1 . . . . . 196 ASP CA . 51988 1
920 . 1 . 1 196 196 ASP CB C 13 41.063 0.050 . 1 . . . . . 196 ASP CB . 51988 1
921 . 1 . 1 196 196 ASP N N 15 117.278 0.050 . 1 . . . . . 196 ASP N . 51988 1
922 . 1 . 1 197 197 ASP H H 1 8.793 0.005 . 1 . . . . . 197 ASP HN . 51988 1
923 . 1 . 1 197 197 ASP C C 13 175.269 0.050 . 1 . . . . . 197 ASP C . 51988 1
924 . 1 . 1 197 197 ASP CA C 13 53.567 0.050 . 1 . . . . . 197 ASP CA . 51988 1
925 . 1 . 1 197 197 ASP CB C 13 39.566 0.050 . 1 . . . . . 197 ASP CB . 51988 1
926 . 1 . 1 197 197 ASP N N 15 117.355 0.050 . 1 . . . . . 197 ASP N . 51988 1
927 . 1 . 1 198 198 ILE H H 1 6.945 0.005 . 1 . . . . . 198 ILE HN . 51988 1
928 . 1 . 1 198 198 ILE C C 13 175.493 0.050 . 1 . . . . . 198 ILE C . 51988 1
929 . 1 . 1 198 198 ILE CA C 13 58.136 0.050 . 1 . . . . . 198 ILE CA . 51988 1
930 . 1 . 1 198 198 ILE CB C 13 39.914 0.050 . 1 . . . . . 198 ILE CB . 51988 1
931 . 1 . 1 198 198 ILE N N 15 115.607 0.050 . 1 . . . . . 198 ILE N . 51988 1
932 . 1 . 1 199 199 VAL H H 1 9.039 0.005 . 1 . . . . . 199 VAL HN . 51988 1
933 . 1 . 1 199 199 VAL C C 13 174.262 0.050 . 1 . . . . . 199 VAL C . 51988 1
934 . 1 . 1 199 199 VAL CA C 13 63.709 0.050 . 1 . . . . . 199 VAL CA . 51988 1
935 . 1 . 1 199 199 VAL CB C 13 30.200 0.050 . 1 . . . . . 199 VAL CB . 51988 1
936 . 1 . 1 199 199 VAL N N 15 126.892 0.050 . 1 . . . . . 199 VAL N . 51988 1
937 . 1 . 1 200 200 ILE H H 1 7.996 0.005 . 1 . . . . . 200 ILE HN . 51988 1
938 . 1 . 1 200 200 ILE C C 13 176.190 0.050 . 1 . . . . . 200 ILE C . 51988 1
939 . 1 . 1 200 200 ILE CA C 13 58.060 0.050 . 1 . . . . . 200 ILE CA . 51988 1
940 . 1 . 1 200 200 ILE CB C 13 40.900 0.050 . 1 . . . . . 200 ILE CB . 51988 1
941 . 1 . 1 200 200 ILE N N 15 125.996 0.050 . 1 . . . . . 200 ILE N . 51988 1
942 . 1 . 1 201 201 VAL H H 1 8.740 0.005 . 1 . . . . . 201 VAL HN . 51988 1
943 . 1 . 1 201 201 VAL C C 13 174.346 0.050 . 1 . . . . . 201 VAL C . 51988 1
944 . 1 . 1 201 201 VAL CA C 13 56.237 0.050 . 1 . . . . . 201 VAL CA . 51988 1
945 . 1 . 1 201 201 VAL CB C 13 31.421 0.050 . 1 . . . . . 201 VAL CB . 51988 1
946 . 1 . 1 201 201 VAL N N 15 119.883 0.050 . 1 . . . . . 201 VAL N . 51988 1
947 . 1 . 1 202 202 PRO C C 13 177.222 0.050 . 1 . . . . . 202 PRO C . 51988 1
948 . 1 . 1 202 202 PRO CA C 13 63.824 0.050 . 1 . . . . . 202 PRO CA . 51988 1
949 . 1 . 1 202 202 PRO CB C 13 31.072 0.050 . 1 . . . . . 202 PRO CB . 51988 1
950 . 1 . 1 203 203 ASP H H 1 6.851 0.005 . 1 . . . . . 203 ASP HN . 51988 1
951 . 1 . 1 203 203 ASP C C 13 175.689 0.050 . 1 . . . . . 203 ASP C . 51988 1
952 . 1 . 1 203 203 ASP CA C 13 53.068 0.050 . 1 . . . . . 203 ASP CA . 51988 1
953 . 1 . 1 203 203 ASP CB C 13 41.407 0.050 . 1 . . . . . 203 ASP CB . 51988 1
954 . 1 . 1 203 203 ASP N N 15 110.090 0.050 . 1 . . . . . 203 ASP N . 51988 1
955 . 1 . 1 204 204 THR H H 1 8.246 0.005 . 1 . . . . . 204 THR HN . 51988 1
956 . 1 . 1 204 204 THR C C 13 176.508 0.050 . 1 . . . . . 204 THR C . 51988 1
957 . 1 . 1 204 204 THR CA C 13 65.209 0.050 . 1 . . . . . 204 THR CA . 51988 1
958 . 1 . 1 204 204 THR CB C 13 68.903 0.050 . 1 . . . . . 204 THR CB . 51988 1
959 . 1 . 1 204 204 THR N N 15 108.715 0.050 . 1 . . . . . 204 THR N . 51988 1
960 . 1 . 1 205 205 SER H H 1 8.913 0.005 . 1 . . . . . 205 SER HN . 51988 1
961 . 1 . 1 205 205 SER C C 13 175.659 0.050 . 1 . . . . . 205 SER C . 51988 1
962 . 1 . 1 205 205 SER CA C 13 61.017 0.050 . 1 . . . . . 205 SER CA . 51988 1
963 . 1 . 1 205 205 SER CB C 13 61.883 0.050 . 1 . . . . . 205 SER CB . 51988 1
964 . 1 . 1 205 205 SER N N 15 119.543 0.050 . 1 . . . . . 205 SER N . 51988 1
965 . 1 . 1 206 206 HIS H H 1 7.159 0.005 . 1 . . . . . 206 HIS HN . 51988 1
966 . 1 . 1 206 206 HIS C C 13 176.776 0.050 . 1 . . . . . 206 HIS C . 51988 1
967 . 1 . 1 206 206 HIS CA C 13 56.758 0.050 . 1 . . . . . 206 HIS CA . 51988 1
968 . 1 . 1 206 206 HIS CB C 13 30.331 0.050 . 1 . . . . . 206 HIS CB . 51988 1
969 . 1 . 1 206 206 HIS N N 15 118.280 0.050 . 1 . . . . . 206 HIS N . 51988 1
970 . 1 . 1 207 207 TYR H H 1 7.832 0.005 . 1 . . . . . 207 TYR HN . 51988 1
971 . 1 . 1 207 207 TYR C C 13 173.538 0.050 . 1 . . . . . 207 TYR C . 51988 1
972 . 1 . 1 207 207 TYR CA C 13 54.291 0.050 . 1 . . . . . 207 TYR CA . 51988 1
973 . 1 . 1 207 207 TYR CB C 13 35.175 0.050 . 1 . . . . . 207 TYR CB . 51988 1
974 . 1 . 1 207 207 TYR N N 15 119.741 0.050 . 1 . . . . . 207 TYR N . 51988 1
975 . 1 . 1 208 208 THR H H 1 7.408 0.005 . 1 . . . . . 208 THR HN . 51988 1
976 . 1 . 1 208 208 THR C C 13 174.712 0.050 . 1 . . . . . 208 THR C . 51988 1
977 . 1 . 1 208 208 THR CA C 13 57.975 0.050 . 1 . . . . . 208 THR CA . 51988 1
978 . 1 . 1 208 208 THR CB C 13 71.146 0.050 . 1 . . . . . 208 THR CB . 51988 1
979 . 1 . 1 208 208 THR N N 15 114.637 0.050 . 1 . . . . . 208 THR N . 51988 1
980 . 1 . 1 209 209 LEU H H 1 9.526 0.005 . 1 . . . . . 209 LEU HN . 51988 1
981 . 1 . 1 209 209 LEU C C 13 177.869 0.050 . 1 . . . . . 209 LEU C . 51988 1
982 . 1 . 1 209 209 LEU CA C 13 58.309 0.050 . 1 . . . . . 209 LEU CA . 51988 1
983 . 1 . 1 209 209 LEU CB C 13 39.785 0.050 . 1 . . . . . 209 LEU CB . 51988 1
984 . 1 . 1 209 209 LEU N N 15 125.064 0.050 . 1 . . . . . 209 LEU N . 51988 1
985 . 1 . 1 210 210 GLU H H 1 8.589 0.005 . 1 . . . . . 210 GLU HN . 51988 1
986 . 1 . 1 210 210 GLU C C 13 178.858 0.050 . 1 . . . . . 210 GLU C . 51988 1
987 . 1 . 1 210 210 GLU CA C 13 59.516 0.050 . 1 . . . . . 210 GLU CA . 51988 1
988 . 1 . 1 210 210 GLU CB C 13 28.392 0.050 . 1 . . . . . 210 GLU CB . 51988 1
989 . 1 . 1 210 210 GLU N N 15 116.558 0.050 . 1 . . . . . 210 GLU N . 51988 1
990 . 1 . 1 211 211 PHE H H 1 8.206 0.005 . 1 . . . . . 211 PHE HN . 51988 1
991 . 1 . 1 211 211 PHE C C 13 176.825 0.050 . 1 . . . . . 211 PHE C . 51988 1
992 . 1 . 1 211 211 PHE CA C 13 60.839 0.050 . 1 . . . . . 211 PHE CA . 51988 1
993 . 1 . 1 211 211 PHE CB C 13 39.378 0.050 . 1 . . . . . 211 PHE CB . 51988 1
994 . 1 . 1 211 211 PHE N N 15 122.320 0.050 . 1 . . . . . 211 PHE N . 51988 1
995 . 1 . 1 212 212 LEU H H 1 8.416 0.005 . 1 . . . . . 212 LEU HN . 51988 1
996 . 1 . 1 212 212 LEU C C 13 179.071 0.050 . 1 . . . . . 212 LEU C . 51988 1
997 . 1 . 1 212 212 LEU CA C 13 58.941 0.050 . 1 . . . . . 212 LEU CA . 51988 1
998 . 1 . 1 212 212 LEU CB C 13 39.816 0.050 . 1 . . . . . 212 LEU CB . 51988 1
999 . 1 . 1 212 212 LEU N N 15 119.479 0.050 . 1 . . . . . 212 LEU N . 51988 1
1000 . 1 . 1 213 213 LYS H H 1 8.413 0.005 . 1 . . . . . 213 LYS HN . 51988 1
1001 . 1 . 1 213 213 LYS C C 13 178.129 0.050 . 1 . . . . . 213 LYS C . 51988 1
1002 . 1 . 1 213 213 LYS CA C 13 60.594 0.050 . 1 . . . . . 213 LYS CA . 51988 1
1003 . 1 . 1 213 213 LYS CB C 13 31.870 0.050 . 1 . . . . . 213 LYS CB . 51988 1
1004 . 1 . 1 213 213 LYS N N 15 116.093 0.050 . 1 . . . . . 213 LYS N . 51988 1
1005 . 1 . 1 214 214 GLU H H 1 7.818 0.005 . 1 . . . . . 214 GLU HN . 51988 1
1006 . 1 . 1 214 214 GLU C C 13 179.648 0.050 . 1 . . . . . 214 GLU C . 51988 1
1007 . 1 . 1 214 214 GLU CA C 13 59.183 0.050 . 1 . . . . . 214 GLU CA . 51988 1
1008 . 1 . 1 214 214 GLU CB C 13 28.588 0.050 . 1 . . . . . 214 GLU CB . 51988 1
1009 . 1 . 1 214 214 GLU N N 15 120.391 0.050 . 1 . . . . . 214 GLU N . 51988 1
1010 . 1 . 1 215 215 VAL H H 1 8.270 0.005 . 1 . . . . . 215 VAL HN . 51988 1
1011 . 1 . 1 215 215 VAL C C 13 178.436 0.050 . 1 . . . . . 215 VAL C . 51988 1
1012 . 1 . 1 215 215 VAL CA C 13 65.781 0.050 . 1 . . . . . 215 VAL CA . 51988 1
1013 . 1 . 1 215 215 VAL CB C 13 30.605 0.050 . 1 . . . . . 215 VAL CB . 51988 1
1014 . 1 . 1 215 215 VAL N N 15 120.079 0.050 . 1 . . . . . 215 VAL N . 51988 1
1015 . 1 . 1 216 216 TRP H H 1 8.462 0.005 . 1 . . . . . 216 TRP HN . 51988 1
1016 . 1 . 1 216 216 TRP C C 13 178.716 0.050 . 1 . . . . . 216 TRP C . 51988 1
1017 . 1 . 1 216 216 TRP CA C 13 60.673 0.050 . 1 . . . . . 216 TRP CA . 51988 1
1018 . 1 . 1 216 216 TRP CB C 13 28.883 0.050 . 1 . . . . . 216 TRP CB . 51988 1
1019 . 1 . 1 216 216 TRP N N 15 120.735 0.050 . 1 . . . . . 216 TRP N . 51988 1
1020 . 1 . 1 217 217 LEU H H 1 8.207 0.005 . 1 . . . . . 217 LEU HN . 51988 1
1021 . 1 . 1 217 217 LEU C C 13 179.921 0.050 . 1 . . . . . 217 LEU C . 51988 1
1022 . 1 . 1 217 217 LEU CA C 13 56.953 0.050 . 1 . . . . . 217 LEU CA . 51988 1
1023 . 1 . 1 217 217 LEU CB C 13 40.922 0.050 . 1 . . . . . 217 LEU CB . 51988 1
1024 . 1 . 1 217 217 LEU N N 15 117.011 0.050 . 1 . . . . . 217 LEU N . 51988 1
1025 . 1 . 1 218 218 GLN H H 1 7.838 0.005 . 1 . . . . . 218 GLN HN . 51988 1
1026 . 1 . 1 218 218 GLN C C 13 177.749 0.050 . 1 . . . . . 218 GLN C . 51988 1
1027 . 1 . 1 218 218 GLN CA C 13 57.011 0.050 . 1 . . . . . 218 GLN CA . 51988 1
1028 . 1 . 1 218 218 GLN CB C 13 27.901 0.050 . 1 . . . . . 218 GLN CB . 51988 1
1029 . 1 . 1 218 218 GLN N N 15 118.030 0.050 . 1 . . . . . 218 GLN N . 51988 1
1030 . 1 . 1 219 219 LYS H H 1 7.574 0.005 . 1 . . . . . 219 LYS HN . 51988 1
1031 . 1 . 1 219 219 LYS C C 13 176.644 0.050 . 1 . . . . . 219 LYS C . 51988 1
1032 . 1 . 1 219 219 LYS CA C 13 55.411 0.050 . 1 . . . . . 219 LYS CA . 51988 1
1033 . 1 . 1 219 219 LYS CB C 13 31.317 0.050 . 1 . . . . . 219 LYS CB . 51988 1
1034 . 1 . 1 219 219 LYS N N 15 117.749 0.050 . 1 . . . . . 219 LYS N . 51988 1
1035 . 1 . 1 220 220 GLN H H 1 7.655 0.005 . 1 . . . . . 220 GLN HN . 51988 1
1036 . 1 . 1 220 220 GLN C C 13 175.113 0.050 . 1 . . . . . 220 GLN C . 51988 1
1037 . 1 . 1 220 220 GLN CA C 13 55.028 0.050 . 1 . . . . . 220 GLN CA . 51988 1
1038 . 1 . 1 220 220 GLN CB C 13 27.682 0.050 . 1 . . . . . 220 GLN CB . 51988 1
1039 . 1 . 1 220 220 GLN N N 15 119.980 0.050 . 1 . . . . . 220 GLN N . 51988 1
1040 . 1 . 1 221 221 LYS H H 1 7.577 0.005 . 1 . . . . . 221 LYS HN . 51988 1
1041 . 1 . 1 221 221 LYS C C 13 181.495 0.050 . 1 . . . . . 221 LYS C . 51988 1
1042 . 1 . 1 221 221 LYS CA C 13 57.316 0.050 . 1 . . . . . 221 LYS CA . 51988 1
1043 . 1 . 1 221 221 LYS CB C 13 32.371 0.050 . 1 . . . . . 221 LYS CB . 51988 1
1044 . 1 . 1 221 221 LYS N N 15 127.554 0.050 . 1 . . . . . 221 LYS N . 51988 1
stop_
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