data_52465
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52465
_Entry.Title
;
1H, 13C and 15N resonance assignments for the acetyltransferase domain of the kinetoplastid kinetochore protein KKT23 in the presence of coenzyme A
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-05-14
_Entry.Accession_date 2024-05-14
_Entry.Last_release_date 2024-05-15
_Entry.Original_release_date 2024-05-15
_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 Patryk Ludzia . . . 0000-0002-1678-6875 52465
2 Charlotte Nugent . . . . 52465
3 Bungo Akiyoshi . . . 0000-0001-6010-394X 52465
4 Christina Redfield . . . 0000-0001-7297-7708 52465
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 . 'University of Oxford, Department of Biochemistry' . 52465
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52465
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 496 52465
'15N chemical shifts' 200 52465
'1H chemical shifts' 233 52465
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 . . 2025-03-18 . original BMRB . 52465
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 52461
;
1H, 13C and 15N resonance assignments for the acetyltransferase domain of the kinetoplastid kinetochore protein KKT23 in the presence of acetyl coenzyme A
;
52465
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52465
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
1 H, 13 C and 15 N resonance assignments for the acetyltransferase domain of the kinetoplastid kinetochore protein KKT23 from Trypanosoma brucei
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Biomol. NMR Assignments'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_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 .
_Citation.Page_last .
_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 Patryk Ludzia . . . . 52465 1
2 Charlotte Nugent . . . . 52465 1
3 Bungo Akiyoshi . . . . 52465 1
4 Christina Redfield . . . . 52465 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
KKT23 52465 1
'NMR resonance assignments' 52465 1
Trypanosome 52465 1
acetyltransferase 52465 1
kinetochore 52465 1
kinetoplastid 52465 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52465
_Assembly.ID 1
_Assembly.Name KKT23_125_348
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_Assembly.Organic_ligands 1
_Assembly.Metal_ions 0
_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 26086.91
_Assembly.Enzyme_commission_number .
_Assembly.Details 'KKT23 125-348 is a monomer'
_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 'KKT4 125-348' 1 $entity_1 . . yes native no no . . . 52465 1
2 'Coenzyme A' 2 $entity_COA . . no native no no . . . 52465 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 9EVQ . . X-ray 1.75 'Crystal structure of the kinetoplastid kinetochore protein KKT23 acetyltrans- ferase domain from Trypanosoma brucei' . 52465 1
yes PDB 9F5Q . . X-ray 1.95
;
Crystal structure of selenomethionine-labelled kinetoplastid kinetochore protein KKT23 acetyltransferase domain from Trypanosoma brucei
;
. 52465 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
acetyltransferase 52465 1
'kinetochore protein' 52465 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52465
_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
;
GSQQLTYSQLVLRTAIQDQY
SKLSGDGPFPMAFGLVLSEE
ERREVIDLYSLQFQYPDQPE
LQRLVILPQTHSTRTRRRAK
GSYTWYLRSLNTNEMVCAVT
IMAHHYETHHFVEVPLFATG
VGYKKHGFGRLMNAALLQWC
VETGFEFVMISADVKAIPFW
SHLGYKTMEKSELTRIVFYY
EHNCYKFKGAEVMIRYCRTW
PTDGVKEALARVQKVIVSGH
VGLMDA
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq
;
125Q
126Q
127L
;
_Entity.Polymer_author_seq_details 'Residues 1-2 (123G, 124S) represent part of a linker that remained after TEV protease cleavage.'
_Entity.Ambiguous_conformational_states no
_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 226
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all free'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment 'acetyltransferase domain'
_Entity.Mutation .
_Entity.EC_number EC:2.3.1.48
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 26086.91
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 yes TriTrypDB Tb927.10.6600 . KKT23 . . . . . . . . . . . . . . 52465 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
acetyltransferase 52465 1
'kinetoplastid kinetochore protein' 52465 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
1 123 GLY . 52465 1
2 124 SER . 52465 1
3 125 GLN . 52465 1
4 126 GLN . 52465 1
5 127 LEU . 52465 1
6 128 THR . 52465 1
7 129 TYR . 52465 1
8 130 SER . 52465 1
9 131 GLN . 52465 1
10 132 LEU . 52465 1
11 133 VAL . 52465 1
12 134 LEU . 52465 1
13 135 ARG . 52465 1
14 136 THR . 52465 1
15 137 ALA . 52465 1
16 138 ILE . 52465 1
17 139 GLN . 52465 1
18 140 ASP . 52465 1
19 141 GLN . 52465 1
20 142 TYR . 52465 1
21 143 SER . 52465 1
22 144 LYS . 52465 1
23 145 LEU . 52465 1
24 146 SER . 52465 1
25 147 GLY . 52465 1
26 148 ASP . 52465 1
27 149 GLY . 52465 1
28 150 PRO . 52465 1
29 151 PHE . 52465 1
30 152 PRO . 52465 1
31 153 MET . 52465 1
32 154 ALA . 52465 1
33 155 PHE . 52465 1
34 156 GLY . 52465 1
35 157 LEU . 52465 1
36 158 VAL . 52465 1
37 159 LEU . 52465 1
38 160 SER . 52465 1
39 161 GLU . 52465 1
40 162 GLU . 52465 1
41 163 GLU . 52465 1
42 164 ARG . 52465 1
43 165 ARG . 52465 1
44 166 GLU . 52465 1
45 167 VAL . 52465 1
46 168 ILE . 52465 1
47 169 ASP . 52465 1
48 170 LEU . 52465 1
49 171 TYR . 52465 1
50 172 SER . 52465 1
51 173 LEU . 52465 1
52 174 GLN . 52465 1
53 175 PHE . 52465 1
54 176 GLN . 52465 1
55 177 TYR . 52465 1
56 178 PRO . 52465 1
57 179 ASP . 52465 1
58 180 GLN . 52465 1
59 181 PRO . 52465 1
60 182 GLU . 52465 1
61 183 LEU . 52465 1
62 184 GLN . 52465 1
63 185 ARG . 52465 1
64 186 LEU . 52465 1
65 187 VAL . 52465 1
66 188 ILE . 52465 1
67 189 LEU . 52465 1
68 190 PRO . 52465 1
69 191 GLN . 52465 1
70 192 THR . 52465 1
71 193 HIS . 52465 1
72 194 SER . 52465 1
73 195 THR . 52465 1
74 196 ARG . 52465 1
75 197 THR . 52465 1
76 198 ARG . 52465 1
77 199 ARG . 52465 1
78 200 ARG . 52465 1
79 201 ALA . 52465 1
80 202 LYS . 52465 1
81 203 GLY . 52465 1
82 204 SER . 52465 1
83 205 TYR . 52465 1
84 206 THR . 52465 1
85 207 TRP . 52465 1
86 208 TYR . 52465 1
87 209 LEU . 52465 1
88 210 ARG . 52465 1
89 211 SER . 52465 1
90 212 LEU . 52465 1
91 213 ASN . 52465 1
92 214 THR . 52465 1
93 215 ASN . 52465 1
94 216 GLU . 52465 1
95 217 MET . 52465 1
96 218 VAL . 52465 1
97 219 CYS . 52465 1
98 220 ALA . 52465 1
99 221 VAL . 52465 1
100 222 THR . 52465 1
101 223 ILE . 52465 1
102 224 MET . 52465 1
103 225 ALA . 52465 1
104 226 HIS . 52465 1
105 227 HIS . 52465 1
106 228 TYR . 52465 1
107 229 GLU . 52465 1
108 230 THR . 52465 1
109 231 HIS . 52465 1
110 232 HIS . 52465 1
111 233 PHE . 52465 1
112 234 VAL . 52465 1
113 235 GLU . 52465 1
114 236 VAL . 52465 1
115 237 PRO . 52465 1
116 238 LEU . 52465 1
117 239 PHE . 52465 1
118 240 ALA . 52465 1
119 241 THR . 52465 1
120 242 GLY . 52465 1
121 243 VAL . 52465 1
122 244 GLY . 52465 1
123 245 TYR . 52465 1
124 246 LYS . 52465 1
125 247 LYS . 52465 1
126 248 HIS . 52465 1
127 249 GLY . 52465 1
128 250 PHE . 52465 1
129 251 GLY . 52465 1
130 252 ARG . 52465 1
131 253 LEU . 52465 1
132 254 MET . 52465 1
133 255 ASN . 52465 1
134 256 ALA . 52465 1
135 257 ALA . 52465 1
136 258 LEU . 52465 1
137 259 LEU . 52465 1
138 260 GLN . 52465 1
139 261 TRP . 52465 1
140 262 CYS . 52465 1
141 263 VAL . 52465 1
142 264 GLU . 52465 1
143 265 THR . 52465 1
144 266 GLY . 52465 1
145 267 PHE . 52465 1
146 268 GLU . 52465 1
147 269 PHE . 52465 1
148 270 VAL . 52465 1
149 271 MET . 52465 1
150 272 ILE . 52465 1
151 273 SER . 52465 1
152 274 ALA . 52465 1
153 275 ASP . 52465 1
154 276 VAL . 52465 1
155 277 LYS . 52465 1
156 278 ALA . 52465 1
157 279 ILE . 52465 1
158 280 PRO . 52465 1
159 281 PHE . 52465 1
160 282 TRP . 52465 1
161 283 SER . 52465 1
162 284 HIS . 52465 1
163 285 LEU . 52465 1
164 286 GLY . 52465 1
165 287 TYR . 52465 1
166 288 LYS . 52465 1
167 289 THR . 52465 1
168 290 MET . 52465 1
169 291 GLU . 52465 1
170 292 LYS . 52465 1
171 293 SER . 52465 1
172 294 GLU . 52465 1
173 295 LEU . 52465 1
174 296 THR . 52465 1
175 297 ARG . 52465 1
176 298 ILE . 52465 1
177 299 VAL . 52465 1
178 300 PHE . 52465 1
179 301 TYR . 52465 1
180 302 TYR . 52465 1
181 303 GLU . 52465 1
182 304 HIS . 52465 1
183 305 ASN . 52465 1
184 306 CYS . 52465 1
185 307 TYR . 52465 1
186 308 LYS . 52465 1
187 309 PHE . 52465 1
188 310 LYS . 52465 1
189 311 GLY . 52465 1
190 312 ALA . 52465 1
191 313 GLU . 52465 1
192 314 VAL . 52465 1
193 315 MET . 52465 1
194 316 ILE . 52465 1
195 317 ARG . 52465 1
196 318 TYR . 52465 1
197 319 CYS . 52465 1
198 320 ARG . 52465 1
199 321 THR . 52465 1
200 322 TRP . 52465 1
201 323 PRO . 52465 1
202 324 THR . 52465 1
203 325 ASP . 52465 1
204 326 GLY . 52465 1
205 327 VAL . 52465 1
206 328 LYS . 52465 1
207 329 GLU . 52465 1
208 330 ALA . 52465 1
209 331 LEU . 52465 1
210 332 ALA . 52465 1
211 333 ARG . 52465 1
212 334 VAL . 52465 1
213 335 GLN . 52465 1
214 336 LYS . 52465 1
215 337 VAL . 52465 1
216 338 ILE . 52465 1
217 339 VAL . 52465 1
218 340 SER . 52465 1
219 341 GLY . 52465 1
220 342 HIS . 52465 1
221 343 VAL . 52465 1
222 344 GLY . 52465 1
223 345 LEU . 52465 1
224 346 MET . 52465 1
225 347 ASP . 52465 1
226 348 ALA . 52465 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
. GLY 1 1 52465 1
. SER 2 2 52465 1
. GLN 3 3 52465 1
. GLN 4 4 52465 1
. LEU 5 5 52465 1
. THR 6 6 52465 1
. TYR 7 7 52465 1
. SER 8 8 52465 1
. GLN 9 9 52465 1
. LEU 10 10 52465 1
. VAL 11 11 52465 1
. LEU 12 12 52465 1
. ARG 13 13 52465 1
. THR 14 14 52465 1
. ALA 15 15 52465 1
. ILE 16 16 52465 1
. GLN 17 17 52465 1
. ASP 18 18 52465 1
. GLN 19 19 52465 1
. TYR 20 20 52465 1
. SER 21 21 52465 1
. LYS 22 22 52465 1
. LEU 23 23 52465 1
. SER 24 24 52465 1
. GLY 25 25 52465 1
. ASP 26 26 52465 1
. GLY 27 27 52465 1
. PRO 28 28 52465 1
. PHE 29 29 52465 1
. PRO 30 30 52465 1
. MET 31 31 52465 1
. ALA 32 32 52465 1
. PHE 33 33 52465 1
. GLY 34 34 52465 1
. LEU 35 35 52465 1
. VAL 36 36 52465 1
. LEU 37 37 52465 1
. SER 38 38 52465 1
. GLU 39 39 52465 1
. GLU 40 40 52465 1
. GLU 41 41 52465 1
. ARG 42 42 52465 1
. ARG 43 43 52465 1
. GLU 44 44 52465 1
. VAL 45 45 52465 1
. ILE 46 46 52465 1
. ASP 47 47 52465 1
. LEU 48 48 52465 1
. TYR 49 49 52465 1
. SER 50 50 52465 1
. LEU 51 51 52465 1
. GLN 52 52 52465 1
. PHE 53 53 52465 1
. GLN 54 54 52465 1
. TYR 55 55 52465 1
. PRO 56 56 52465 1
. ASP 57 57 52465 1
. GLN 58 58 52465 1
. PRO 59 59 52465 1
. GLU 60 60 52465 1
. LEU 61 61 52465 1
. GLN 62 62 52465 1
. ARG 63 63 52465 1
. LEU 64 64 52465 1
. VAL 65 65 52465 1
. ILE 66 66 52465 1
. LEU 67 67 52465 1
. PRO 68 68 52465 1
. GLN 69 69 52465 1
. THR 70 70 52465 1
. HIS 71 71 52465 1
. SER 72 72 52465 1
. THR 73 73 52465 1
. ARG 74 74 52465 1
. THR 75 75 52465 1
. ARG 76 76 52465 1
. ARG 77 77 52465 1
. ARG 78 78 52465 1
. ALA 79 79 52465 1
. LYS 80 80 52465 1
. GLY 81 81 52465 1
. SER 82 82 52465 1
. TYR 83 83 52465 1
. THR 84 84 52465 1
. TRP 85 85 52465 1
. TYR 86 86 52465 1
. LEU 87 87 52465 1
. ARG 88 88 52465 1
. SER 89 89 52465 1
. LEU 90 90 52465 1
. ASN 91 91 52465 1
. THR 92 92 52465 1
. ASN 93 93 52465 1
. GLU 94 94 52465 1
. MET 95 95 52465 1
. VAL 96 96 52465 1
. CYS 97 97 52465 1
. ALA 98 98 52465 1
. VAL 99 99 52465 1
. THR 100 100 52465 1
. ILE 101 101 52465 1
. MET 102 102 52465 1
. ALA 103 103 52465 1
. HIS 104 104 52465 1
. HIS 105 105 52465 1
. TYR 106 106 52465 1
. GLU 107 107 52465 1
. THR 108 108 52465 1
. HIS 109 109 52465 1
. HIS 110 110 52465 1
. PHE 111 111 52465 1
. VAL 112 112 52465 1
. GLU 113 113 52465 1
. VAL 114 114 52465 1
. PRO 115 115 52465 1
. LEU 116 116 52465 1
. PHE 117 117 52465 1
. ALA 118 118 52465 1
. THR 119 119 52465 1
. GLY 120 120 52465 1
. VAL 121 121 52465 1
. GLY 122 122 52465 1
. TYR 123 123 52465 1
. LYS 124 124 52465 1
. LYS 125 125 52465 1
. HIS 126 126 52465 1
. GLY 127 127 52465 1
. PHE 128 128 52465 1
. GLY 129 129 52465 1
. ARG 130 130 52465 1
. LEU 131 131 52465 1
. MET 132 132 52465 1
. ASN 133 133 52465 1
. ALA 134 134 52465 1
. ALA 135 135 52465 1
. LEU 136 136 52465 1
. LEU 137 137 52465 1
. GLN 138 138 52465 1
. TRP 139 139 52465 1
. CYS 140 140 52465 1
. VAL 141 141 52465 1
. GLU 142 142 52465 1
. THR 143 143 52465 1
. GLY 144 144 52465 1
. PHE 145 145 52465 1
. GLU 146 146 52465 1
. PHE 147 147 52465 1
. VAL 148 148 52465 1
. MET 149 149 52465 1
. ILE 150 150 52465 1
. SER 151 151 52465 1
. ALA 152 152 52465 1
. ASP 153 153 52465 1
. VAL 154 154 52465 1
. LYS 155 155 52465 1
. ALA 156 156 52465 1
. ILE 157 157 52465 1
. PRO 158 158 52465 1
. PHE 159 159 52465 1
. TRP 160 160 52465 1
. SER 161 161 52465 1
. HIS 162 162 52465 1
. LEU 163 163 52465 1
. GLY 164 164 52465 1
. TYR 165 165 52465 1
. LYS 166 166 52465 1
. THR 167 167 52465 1
. MET 168 168 52465 1
. GLU 169 169 52465 1
. LYS 170 170 52465 1
. SER 171 171 52465 1
. GLU 172 172 52465 1
. LEU 173 173 52465 1
. THR 174 174 52465 1
. ARG 175 175 52465 1
. ILE 176 176 52465 1
. VAL 177 177 52465 1
. PHE 178 178 52465 1
. TYR 179 179 52465 1
. TYR 180 180 52465 1
. GLU 181 181 52465 1
. HIS 182 182 52465 1
. ASN 183 183 52465 1
. CYS 184 184 52465 1
. TYR 185 185 52465 1
. LYS 186 186 52465 1
. PHE 187 187 52465 1
. LYS 188 188 52465 1
. GLY 189 189 52465 1
. ALA 190 190 52465 1
. GLU 191 191 52465 1
. VAL 192 192 52465 1
. MET 193 193 52465 1
. ILE 194 194 52465 1
. ARG 195 195 52465 1
. TYR 196 196 52465 1
. CYS 197 197 52465 1
. ARG 198 198 52465 1
. THR 199 199 52465 1
. TRP 200 200 52465 1
. PRO 201 201 52465 1
. THR 202 202 52465 1
. ASP 203 203 52465 1
. GLY 204 204 52465 1
. VAL 205 205 52465 1
. LYS 206 206 52465 1
. GLU 207 207 52465 1
. ALA 208 208 52465 1
. LEU 209 209 52465 1
. ALA 210 210 52465 1
. ARG 211 211 52465 1
. VAL 212 212 52465 1
. GLN 213 213 52465 1
. LYS 214 214 52465 1
. VAL 215 215 52465 1
. ILE 216 216 52465 1
. VAL 217 217 52465 1
. SER 218 218 52465 1
. GLY 219 219 52465 1
. HIS 220 220 52465 1
. VAL 221 221 52465 1
. GLY 222 222 52465 1
. LEU 223 223 52465 1
. MET 224 224 52465 1
. ASP 225 225 52465 1
. ALA 226 226 52465 1
stop_
save_
save_entity_COA
_Entity.Sf_category entity
_Entity.Sf_framecode entity_COA
_Entity.Entry_ID 52465
_Entity.ID 2
_Entity.BMRB_code COA
_Entity.Name entity_COA
_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 COA
_Entity.Nonpolymer_comp_label $chem_comp_COA
_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 767.534
_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
'COENZYME A' BMRB 52465 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'COENZYME A' BMRB 52465 2
COA 'Three letter code' 52465 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 COA $chem_comp_COA 52465 2
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 52465
_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 . 5702 organism . 'Trypanosoma brucei brucei' 'Trypanosoma brucei brucei' . . Eukaryota . Trypanosoma brucei TREU927 . . . . . . . . . . Tb927.10.6600 . 52465 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 52465
_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 BL21(DE3) . . plasmid . . pRSF_Duet-1 . . . 52465 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_COA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_COA
_Chem_comp.Entry_ID 52465
_Chem_comp.ID COA
_Chem_comp.Provenance PDB
_Chem_comp.Name 'COENZYME A'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code COA
_Chem_comp.PDB_code COA
_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 COA
_Chem_comp.Number_atoms_all 84
_Chem_comp.Number_atoms_nh 48
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code
;
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/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 'C21 H36 N7 O16 P3 S'
_Chem_comp.Formula_weight 767.534
_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 1H16
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 52465 COA
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 52465 COA
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52465 COA
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 52465 COA
;
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
;
InChI InChI 1.03 52465 COA
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O SMILES ACDLabs 10.04 52465 COA
RGJOEKWQDUBAIZ-IBOSZNHHSA-N InChIKey InChI 1.03 52465 COA
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
;
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
;
'SYSTEMATIC NAME' ACDLabs 10.04 52465 COA
;
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate
;
'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52465 COA
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
N1A N1A N1A AN1 . N . . N 0 . . . 1 Y N . . . . 88.604 . -84.694 . -15.401 . 5.319 1.844 -8.048 1 . 52465 COA
C2A C2A C2A AC2 . C . . N 0 . . . 1 Y N . . . . 88.517 . -85.362 . -16.614 . 4.099 1.802 -8.549 2 . 52465 COA
N3A N3A N3A AN3 . N . . N 0 . . . 1 Y N . . . . 88.453 . -84.811 . -17.827 . 3.050 1.465 -7.829 3 . 52465 COA
C4A C4A C4A AC4 . C . . N 0 . . . 1 Y N . . . . 88.489 . -83.464 . -17.791 . 3.184 1.143 -6.546 4 . 52465 COA
C5A C5A C5A AC5 . C . . N 0 . . . 1 Y N . . . . 88.578 . -82.623 . -16.644 . 4.463 1.177 -5.964 5 . 52465 COA
C6A C6A C6A AC6 . C . . N 0 . . . 1 Y N . . . . 88.637 . -83.315 . -15.345 . 5.551 1.543 -6.774 6 . 52465 COA
N6A N6A N6A AN6 . N . . N 0 . . . 1 N N . . . . 88.719 . -82.694 . -14.209 . 6.834 1.590 -6.258 7 . 52465 COA
N7A N7A N7A AN7 . N . . N 0 . . . 1 Y N . . . . 88.593 . -81.311 . -16.984 . 4.320 0.817 -4.666 8 . 52465 COA
C8A C8A C8A AC8 . C . . N 0 . . . 1 Y N . . . . 88.514 . -81.293 . -18.313 . 3.066 0.575 -4.419 9 . 52465 COA
N9A N9A N9A AN9 . N . . N 0 . . . 1 Y N . . . . 88.444 . -82.569 . -18.860 . 2.324 0.765 -5.547 10 . 52465 COA
C1B C1B C1B AC1* . C . . R 0 . . . 1 N N . . . . 88.283 . -82.893 . -20.305 . 0.874 0.592 -5.671 11 . 52465 COA
C2B C2B C2B AC2* . C . . R 0 . . . 1 N N . . . . 89.169 . -84.003 . -20.810 . 0.522 -0.887 -5.972 12 . 52465 COA
O2B O2B O2B AO2* . O . . N 0 . . . 1 N N . . . . 90.493 . -83.537 . -21.068 . 0.574 -1.148 -7.376 13 . 52465 COA
C3B C3B C3B AC3* . C . . S 0 . . . 1 N N . . . . 88.447 . -84.352 . -22.103 . -0.933 -0.988 -5.445 14 . 52465 COA
O3B O3B O3B AO3* . O . . N 0 . . . 1 N N . . . . 88.534 . -83.338 . -23.020 . -1.864 -0.846 -6.519 15 . 52465 COA
P3B P3B P3B AP3* . P . . N 0 . . . 1 N N . . . . 88.567 . -83.763 . -24.632 . -2.756 -2.186 -6.542 16 . 52465 COA
O7A O7A O7A AO7 . O . . N 0 . . . 1 N N . . . . 89.776 . -84.773 . -24.812 . -3.463 -2.331 -5.250 17 . 52465 COA
O8A O8A O8A AO8 . O . . N 0 . . . 1 N N . . . . 88.868 . -82.454 . -25.462 . -3.833 -2.094 -7.735 18 . 52465 COA
O9A O9A O9A AO9 . O . . N 0 . . . 1 N N . . . . 87.187 . -84.445 . -25.005 . -1.802 -3.462 -6.777 19 . 52465 COA
C4B C4B C4B AC4* . C . . R 0 . . . 1 N N . . . . 86.997 . -84.491 . -21.556 . -1.055 0.188 -4.457 20 . 52465 COA
O4B O4B O4B AO4* . O . . N 0 . . . 1 N N . . . . 86.957 . -83.461 . -20.476 . 0.223 0.843 -4.407 21 . 52465 COA
C5B C5B C5B AC5* . C . . N 0 . . . 1 N N . . . . 86.578 . -85.793 . -20.934 . -1.426 -0.335 -3.068 22 . 52465 COA
O5B O5B O5B AO5* . O . . N 0 . . . 1 N N . . . . 86.663 . -86.765 . -22.015 . -1.530 0.760 -2.158 23 . 52465 COA
P1A P1A P1A AP1 . P . . S 0 . . . 1 N N . . . . 85.512 . -87.899 . -22.132 . -1.921 0.140 -0.724 24 . 52465 COA
O1A O1A O1A AO1 . O . . N 0 . . . 1 N N . . . . 85.973 . -88.842 . -23.231 . -0.866 -0.803 -0.292 25 . 52465 COA
O2A O2A O2A AO2 . O . . N 0 . . . 1 N N . . . . 84.135 . -87.325 . -22.276 . -3.324 -0.640 -0.842 26 . 52465 COA
O3A O3A O3A AO3 . O . . N 0 . . . 1 N N . . . . 85.544 . -88.672 . -20.806 . -2.055 1.326 0.355 27 . 52465 COA
P2A P2A P2A AP2 . P . . S 0 . . . 1 N N . . . . 86.526 . -89.838 . -20.232 . -2.445 0.637 1.757 28 . 52465 COA
O4A O4A O4A AO4 . O . . N 0 . . . 1 N N . . . . 85.941 . -91.222 . -20.387 . -3.727 -0.087 1.611 29 . 52465 COA
O5A O5A O5A AO5 . O . . N 0 . . . 1 N N . . . . 87.913 . -89.766 . -20.815 . -1.289 -0.397 2.186 30 . 52465 COA
O6A O6A O6A AO6 . O . . N 0 . . . 1 N N . . . . 86.631 . -89.411 . -18.674 . -2.596 1.772 2.889 31 . 52465 COA
CBP CBP CBP PC11 . C . . N 0 . . . 1 N N . . . . 85.960 . -88.636 . -16.536 . -3.101 2.128 5.225 32 . 52465 COA
CCP CCP CCP PC12 . C . . N 0 . . . 1 N N . . . . 85.521 . -89.408 . -17.812 . -2.941 1.101 4.103 33 . 52465 COA
CDP CDP CDP PC13 . C . . N 0 . . . 1 N N . . . . 87.492 . -88.790 . -16.210 . -1.784 2.884 5.416 34 . 52465 COA
CEP CEP CEP PC14 . C . . N 0 . . . 1 N N . . . . 85.602 . -87.210 . -16.950 . -4.208 3.118 4.857 35 . 52465 COA
CAP CAP CAP PC10 . C . . R 0 . . . 1 N N . . . . 85.185 . -89.137 . -15.254 . -3.470 1.410 6.525 36 . 52465 COA
OAP OAP OAP PO10 . O . . N 0 . . . 1 N N . . . . 85.502 . -88.266 . -14.128 . -4.764 0.819 6.391 37 . 52465 COA
C9P C9P C9P PC9 . C . . N 0 . . . 1 N N . . . . 83.668 . -89.166 . -15.416 . -2.453 0.335 6.811 38 . 52465 COA
O9P O9P O9P PO9 . O . . N 0 . . . 1 N N . . . . 83.089 . -90.069 . -16.224 . -2.758 -0.832 6.699 39 . 52465 COA
N8P N8P N8P PN8 . N . . N 0 . . . 1 N N . . . . 82.996 . -88.277 . -14.719 . -1.205 0.672 7.191 40 . 52465 COA
C7P C7P C7P PC7 . C . . N 0 . . . 1 N N . . . . 81.536 . -88.193 . -14.746 . -0.240 -0.370 7.547 41 . 52465 COA
C6P C6P C6P PC6 . C . . N 0 . . . 1 N N . . . . 81.050 . -88.284 . -13.298 . 1.089 0.275 7.938 42 . 52465 COA
C5P C5P C5P PC5 . C . . N 0 . . . 1 N N . . . . 81.483 . -89.572 . -12.633 . 2.081 -0.797 8.305 43 . 52465 COA
O5P O5P O5P PO5 . O . . N 0 . . . 1 N N . . . . 81.508 . -90.722 . -13.248 . 1.756 -1.965 8.258 44 . 52465 COA
N4P N4P N4P PN4 . N . . N 0 . . . 1 N N . . . . 81.828 . -89.421 . -11.370 . 3.329 -0.460 8.685 45 . 52465 COA
C3P C3P C3P PC3 . C . . N 0 . . . 1 N N . . . . 82.305 . -90.554 . -10.461 . 4.294 -1.504 9.041 46 . 52465 COA
C2P C2P C2P PC2 . C . . N 0 . . . 1 N N . . . . 81.066 . -91.302 . -10.008 . 5.624 -0.857 9.432 47 . 52465 COA
S1P S1P S1P PS1 . S . . N 0 . . . 1 N N . . . . 81.437 . -92.641 . -8.819 . 6.818 -2.150 9.873 48 . 52465 COA
H2A H2A H2A AH2 . H . . N 0 . . . 1 N N . . . . 88.499 . -86.423 . -16.572 . 3.955 2.054 -9.590 49 . 52465 COA
H61A H61A H61A AH61 . H . . N 0 . . . 0 N N . . . . 88.759 . -83.212 . -13.361 . 7.577 1.844 -6.827 50 . 52465 COA
H62A H62A H62A AH62 . H . . N 0 . . . 0 N N . . . . 88.742 . -81.700 . -14.186 . 6.990 1.368 -5.326 51 . 52465 COA
H8A H8A H8A AH8 . H . . N 0 . . . 1 N N . . . . 88.505 . -80.403 . -18.891 . 2.670 0.269 -3.462 52 . 52465 COA
H1B H1B H1B AH1* . H . . N 0 . . . 1 N N . . . . 88.506 . -81.957 . -20.837 . 0.475 1.247 -6.445 53 . 52465 COA
H2B H2B H2B AH2* . H . . N 0 . . . 1 N N . . . . 89.304 . -84.841 . -20.111 . 1.182 -1.562 -5.427 54 . 52465 COA
HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 N N . . . . 91.099 . -84.311 . -21.186 . 1.484 -0.978 -7.658 55 . 52465 COA
H3B H3B H3B AH3* . H . . N 0 . . . 1 N N . . . . 88.840 . -85.231 . -22.634 . -1.087 -1.936 -4.930 56 . 52465 COA
HOA8 HOA8 HOA8 8HOA . H . . N 0 . . . 0 N N . . . . 88.887 . -82.696 . -26.380 . -4.345 -2.914 -7.713 57 . 52465 COA
HOA9 HOA9 HOA9 9HOA . H . . N 0 . . . 0 N N . . . . 87.287 . -85.430 . -24.978 . -1.362 -3.328 -7.628 58 . 52465 COA
H4B H4B H4B AH4* . H . . N 0 . . . 1 N N . . . . 86.314 . -84.396 . -22.413 . -1.816 0.886 -4.805 59 . 52465 COA
H51A H51A H51A AH51 . H . . N 0 . . . 0 N N . . . . 87.257 . -86.066 . -20.113 . -0.655 -1.023 -2.721 60 . 52465 COA
H52A H52A H52A AH52 . H . . N 0 . . . 0 N N . . . . 85.568 . -85.741 . -20.501 . -2.382 -0.857 -3.120 61 . 52465 COA
HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 83.460 . -87.990 . -22.345 . -3.982 0.008 -1.125 62 . 52465 COA
HOA5 HOA5 HOA5 5HOA . H . . N 0 . . . 0 N N . . . . 88.486 . -90.446 . -20.480 . -0.473 0.114 2.270 63 . 52465 COA
H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 84.670 . -88.901 . -18.289 . -2.152 0.396 4.365 64 . 52465 COA
H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 85.201 . -90.432 . -17.569 . -3.879 0.563 3.967 65 . 52465 COA
H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 87.750 . -89.858 . -16.155 . -0.972 2.170 5.556 66 . 52465 COA
H132 H132 H132 2H13 . H . . N 0 . . . 0 N N . . . . 88.085 . -88.310 . -17.002 . -1.584 3.494 4.535 67 . 52465 COA
H133 H133 H133 3H13 . H . . N 0 . . . 0 N N . . . . 87.711 . -88.310 . -15.245 . -1.858 3.526 6.294 68 . 52465 COA
H141 H141 H141 1H14 . H . . N 0 . . . 0 N N . . . . 84.508 . -87.101 . -16.982 . -5.159 2.590 4.787 69 . 52465 COA
H142 H142 H142 2H14 . H . . N 0 . . . 0 N N . . . . 86.020 . -86.501 . -16.221 . -4.276 3.889 5.625 70 . 52465 COA
H143 H143 H143 3H14 . H . . N 0 . . . 0 N N . . . . 86.020 . -87.002 . -17.946 . -3.978 3.580 3.897 71 . 52465 COA
H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 85.516 . -90.172 . -15.085 . -3.481 2.127 7.346 72 . 52465 COA
HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N N . . . . 84.663 . -87.945 . -13.712 . -4.710 0.192 5.656 73 . 52465 COA
HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 N N . . . . 83.501 . -87.635 . -14.150 . -0.945 1.606 7.229 74 . 52465 COA
H71 H71 H71 1H7 . H . . N 0 . . . 1 N N . . . . 81.222 . -87.237 . -15.189 . -0.624 -0.948 8.388 75 . 52465 COA
H72 H72 H72 2H7 . H . . N 0 . . . 1 N N . . . . 81.110 . -89.006 . -15.352 . -0.087 -1.030 6.693 76 . 52465 COA
H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 81.462 . -87.436 . -12.731 . 1.473 0.853 7.098 77 . 52465 COA
H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 79.950 . -88.260 . -13.307 . 0.935 0.935 8.793 78 . 52465 COA
HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 N N . . . . 81.774 . -88.507 . -10.981 . 3.589 0.473 8.722 79 . 52465 COA
H31 H31 H31 1H3 . H . . N 0 . . . 1 N N . . . . 82.973 . -91.229 . -11.016 . 3.910 -2.082 9.881 80 . 52465 COA
H32 H32 H32 2H3 . H . . N 0 . . . 1 N N . . . . 82.866 . -90.161 . -9.600 . 4.448 -2.163 8.187 81 . 52465 COA
H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 80.380 . -90.588 . -9.529 . 6.008 -0.279 8.591 82 . 52465 COA
H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 80.617 . -91.767 . -10.898 . 5.470 -0.198 10.286 83 . 52465 COA
HS1 HS1 HS1 HS1 . H . . N 0 . . . 1 N N . . . . 80.661 . -93.110 . -8.535 . 7.885 -1.388 10.175 84 . 52465 COA
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 N1A C2A Y N 1 . 52465 COA
2 . DOUB N1A C6A Y N 2 . 52465 COA
3 . DOUB C2A N3A Y N 3 . 52465 COA
4 . SING C2A H2A N N 4 . 52465 COA
5 . SING N3A C4A Y N 5 . 52465 COA
6 . DOUB C4A C5A Y N 6 . 52465 COA
7 . SING C4A N9A Y N 7 . 52465 COA
8 . SING C5A C6A Y N 8 . 52465 COA
9 . SING C5A N7A Y N 9 . 52465 COA
10 . SING C6A N6A N N 10 . 52465 COA
11 . SING N6A H61A N N 11 . 52465 COA
12 . SING N6A H62A N N 12 . 52465 COA
13 . DOUB N7A C8A Y N 13 . 52465 COA
14 . SING C8A N9A Y N 14 . 52465 COA
15 . SING C8A H8A N N 15 . 52465 COA
16 . SING N9A C1B N N 16 . 52465 COA
17 . SING C1B C2B N N 17 . 52465 COA
18 . SING C1B O4B N N 18 . 52465 COA
19 . SING C1B H1B N N 19 . 52465 COA
20 . SING C2B O2B N N 20 . 52465 COA
21 . SING C2B C3B N N 21 . 52465 COA
22 . SING C2B H2B N N 22 . 52465 COA
23 . SING O2B HO2A N N 23 . 52465 COA
24 . SING C3B O3B N N 24 . 52465 COA
25 . SING C3B C4B N N 25 . 52465 COA
26 . SING C3B H3B N N 26 . 52465 COA
27 . SING O3B P3B N N 27 . 52465 COA
28 . DOUB P3B O7A N N 28 . 52465 COA
29 . SING P3B O8A N N 29 . 52465 COA
30 . SING P3B O9A N N 30 . 52465 COA
31 . SING O8A HOA8 N N 31 . 52465 COA
32 . SING O9A HOA9 N N 32 . 52465 COA
33 . SING C4B O4B N N 33 . 52465 COA
34 . SING C4B C5B N N 34 . 52465 COA
35 . SING C4B H4B N N 35 . 52465 COA
36 . SING C5B O5B N N 36 . 52465 COA
37 . SING C5B H51A N N 37 . 52465 COA
38 . SING C5B H52A N N 38 . 52465 COA
39 . SING O5B P1A N N 39 . 52465 COA
40 . DOUB P1A O1A N N 40 . 52465 COA
41 . SING P1A O2A N N 41 . 52465 COA
42 . SING P1A O3A N N 42 . 52465 COA
43 . SING O2A HOA2 N N 43 . 52465 COA
44 . SING O3A P2A N N 44 . 52465 COA
45 . DOUB P2A O4A N N 45 . 52465 COA
46 . SING P2A O5A N N 46 . 52465 COA
47 . SING P2A O6A N N 47 . 52465 COA
48 . SING O5A HOA5 N N 48 . 52465 COA
49 . SING O6A CCP N N 49 . 52465 COA
50 . SING CBP CCP N N 50 . 52465 COA
51 . SING CBP CDP N N 51 . 52465 COA
52 . SING CBP CEP N N 52 . 52465 COA
53 . SING CBP CAP N N 53 . 52465 COA
54 . SING CCP H121 N N 54 . 52465 COA
55 . SING CCP H122 N N 55 . 52465 COA
56 . SING CDP H131 N N 56 . 52465 COA
57 . SING CDP H132 N N 57 . 52465 COA
58 . SING CDP H133 N N 58 . 52465 COA
59 . SING CEP H141 N N 59 . 52465 COA
60 . SING CEP H142 N N 60 . 52465 COA
61 . SING CEP H143 N N 61 . 52465 COA
62 . SING CAP OAP N N 62 . 52465 COA
63 . SING CAP C9P N N 63 . 52465 COA
64 . SING CAP H10 N N 64 . 52465 COA
65 . SING OAP HO1 N N 65 . 52465 COA
66 . DOUB C9P O9P N N 66 . 52465 COA
67 . SING C9P N8P N N 67 . 52465 COA
68 . SING N8P C7P N N 68 . 52465 COA
69 . SING N8P HN8 N N 69 . 52465 COA
70 . SING C7P C6P N N 70 . 52465 COA
71 . SING C7P H71 N N 71 . 52465 COA
72 . SING C7P H72 N N 72 . 52465 COA
73 . SING C6P C5P N N 73 . 52465 COA
74 . SING C6P H61 N N 74 . 52465 COA
75 . SING C6P H62 N N 75 . 52465 COA
76 . DOUB C5P O5P N N 76 . 52465 COA
77 . SING C5P N4P N N 77 . 52465 COA
78 . SING N4P C3P N N 78 . 52465 COA
79 . SING N4P HN4 N N 79 . 52465 COA
80 . SING C3P C2P N N 80 . 52465 COA
81 . SING C3P H31 N N 81 . 52465 COA
82 . SING C3P H32 N N 82 . 52465 COA
83 . SING C2P S1P N N 83 . 52465 COA
84 . SING C2P H21 N N 84 . 52465 COA
85 . SING C2P H22 N N 85 . 52465 COA
86 . SING S1P HS1 N N 86 . 52465 COA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52465
_Sample.ID 1
_Sample.Name 13C/15N-KKT23_125_348
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '95% H2O/5% 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 KKT23_125_348 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.435 . . mM 0 . . . 52465 1
2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 0 . . . 52465 1
3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 0 . . . 52465 1
4 TCEP 'natural abundance' . . . . . . 0.5 . . mM 0 . . . 52465 1
5 'Coenzyme A (CoA)' 'natural abundance' . . 2 $entity_COA . . 0.5 . . mM 0 . . . 52465 1
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 52465
_Sample_condition_list.ID 1
_Sample_condition_list.Name sample_conditions_set1
_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
'ionic strength' 150 . mM 52465 1
pH 7.05 0.1 pH 52465 1
pressure 1 . atm 52465 1
temperature 293 0.5 K 52465 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52465
_Software.ID 1
_Software.Type .
_Software.Name 'CcpNmr Analysis'
_Software.Version 2.4.2
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52465 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 52465
_Software.ID 2
_Software.Type .
_Software.Name NMRPipe
_Software.Version 9.7
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 52465 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 52465
_Software.ID 3
_Software.Type .
_Software.Name hmsIST
_Software.Version v211_64b
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 52465 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 52465
_Software.ID 4
_Software.Type .
_Software.Name TOPSPIN
_Software.Version 3.2
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 52465 4
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 52465
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 750
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance III HD'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
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 52465
_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 '3D BT HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52465 1
2 '2D BEST TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52465 1
3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52465 1
4 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52465 1
5 '3D BT HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52465 1
6 '3D BT HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52465 1
7 '2D 1H-15N HSQC' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52465 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 52465
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name DSS
_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 carbon' . . . . ppm 0.0 internal direct 1 . . . . . 52465 1
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 52465 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329 . . . . . 52465 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 52465
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name assigned_chem_shift_list_1
_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 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err 0.2
_Assigned_chem_shift_list.Chem_shift_15N_err 0.2
_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
1 '3D BT HNCA' . . . 52465 1
2 '2D BEST TROSY' . . . 52465 1
3 '2D 1H-13C HSQC' . . . 52465 1
4 '3D 1H-15N NOESY' . . . 52465 1
5 '3D BT HN(CO)CACB' . . . 52465 1
6 '3D BT HNCO' . . . 52465 1
7 '2D 1H-15N HSQC' . . . 52465 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
1 $software_1 . . 52465 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 2 2 SER C C 13 174.264 0.000 . 1 . . . . . 124 SER C . 52465 1
2 . 1 . 1 3 3 GLN H H 1 8.593 0.006 . 1 . . . . . 125 GLN H . 52465 1
3 . 1 . 1 3 3 GLN C C 13 175.792 0.000 . 1 . . . . . 125 GLN C . 52465 1
4 . 1 . 1 3 3 GLN CA C 13 56.115 0.000 . 1 . . . . . 125 GLN CA . 52465 1
5 . 1 . 1 3 3 GLN CB C 13 29.334 0.000 . 1 . . . . . 125 GLN CB . 52465 1
6 . 1 . 1 3 3 GLN N N 15 122.361 0.311 . 1 . . . . . 125 GLN N . 52465 1
7 . 1 . 1 4 4 GLN H H 1 8.329 0.001 . 1 . . . . . 126 GLN H . 52465 1
8 . 1 . 1 4 4 GLN C C 13 175.554 0.000 . 1 . . . . . 126 GLN C . 52465 1
9 . 1 . 1 4 4 GLN CA C 13 55.942 0.000 . 1 . . . . . 126 GLN CA . 52465 1
10 . 1 . 1 4 4 GLN CB C 13 29.278 0.000 . 1 . . . . . 126 GLN CB . 52465 1
11 . 1 . 1 4 4 GLN N N 15 121.547 0.244 . 1 . . . . . 126 GLN N . 52465 1
12 . 1 . 1 5 5 LEU H H 1 8.412 0.012 . 1 . . . . . 127 LEU H . 52465 1
13 . 1 . 1 5 5 LEU C C 13 176.791 0.000 . 1 . . . . . 127 LEU C . 52465 1
14 . 1 . 1 5 5 LEU CA C 13 55.319 0.056 . 1 . . . . . 127 LEU CA . 52465 1
15 . 1 . 1 5 5 LEU CB C 13 42.348 0.000 . 1 . . . . . 127 LEU CB . 52465 1
16 . 1 . 1 5 5 LEU N N 15 123.558 0.209 . 1 . . . . . 127 LEU N . 52465 1
17 . 1 . 1 6 6 THR H H 1 7.774 0.002 . 1 . . . . . 128 THR H . 52465 1
18 . 1 . 1 6 6 THR C C 13 172.892 0.000 . 1 . . . . . 128 THR C . 52465 1
19 . 1 . 1 6 6 THR CA C 13 61.251 0.001 . 1 . . . . . 128 THR CA . 52465 1
20 . 1 . 1 6 6 THR N N 15 114.092 0.215 . 1 . . . . . 128 THR N . 52465 1
21 . 1 . 1 7 7 TYR H H 1 8.294 0.004 . 1 . . . . . 129 TYR H . 52465 1
22 . 1 . 1 7 7 TYR CA C 13 56.780 0.000 . 1 . . . . . 129 TYR CA . 52465 1
23 . 1 . 1 7 7 TYR N N 15 123.386 0.227 . 1 . . . . . 129 TYR N . 52465 1
24 . 1 . 1 9 9 GLN C C 13 174.601 0.000 . 1 . . . . . 131 GLN C . 52465 1
25 . 1 . 1 10 10 LEU H H 1 8.708 0.001 . 1 . . . . . 132 LEU H . 52465 1
26 . 1 . 1 10 10 LEU CA C 13 55.801 0.000 . 1 . . . . . 132 LEU CA . 52465 1
27 . 1 . 1 10 10 LEU N N 15 125.733 0.247 . 1 . . . . . 132 LEU N . 52465 1
28 . 1 . 1 11 11 VAL H H 1 9.263 0.000 . 1 . . . . . 133 VAL H . 52465 1
29 . 1 . 1 11 11 VAL C C 13 176.215 0.000 . 1 . . . . . 133 VAL C . 52465 1
30 . 1 . 1 11 11 VAL N N 15 126.834 0.000 . 1 . . . . . 133 VAL N . 52465 1
31 . 1 . 1 12 12 LEU H H 1 9.373 0.006 . 1 . . . . . 134 LEU H . 52465 1
32 . 1 . 1 12 12 LEU C C 13 177.745 0.000 . 1 . . . . . 134 LEU C . 52465 1
33 . 1 . 1 12 12 LEU CA C 13 54.850 0.030 . 1 . . . . . 134 LEU CA . 52465 1
34 . 1 . 1 12 12 LEU N N 15 130.376 0.234 . 1 . . . . . 134 LEU N . 52465 1
35 . 1 . 1 13 13 ARG H H 1 7.935 0.001 . 1 . . . . . 135 ARG H . 52465 1
36 . 1 . 1 13 13 ARG C C 13 176.292 0.000 . 1 . . . . . 135 ARG C . 52465 1
37 . 1 . 1 13 13 ARG CA C 13 56.786 0.000 . 1 . . . . . 135 ARG CA . 52465 1
38 . 1 . 1 13 13 ARG N N 15 120.590 0.249 . 1 . . . . . 135 ARG N . 52465 1
39 . 1 . 1 14 14 THR H H 1 8.416 0.003 . 1 . . . . . 136 THR H . 52465 1
40 . 1 . 1 14 14 THR C C 13 174.183 0.000 . 1 . . . . . 136 THR C . 52465 1
41 . 1 . 1 14 14 THR CA C 13 62.567 0.012 . 1 . . . . . 136 THR CA . 52465 1
42 . 1 . 1 14 14 THR CB C 13 69.549 0.000 . 1 . . . . . 136 THR CB . 52465 1
43 . 1 . 1 14 14 THR N N 15 117.235 0.225 . 1 . . . . . 136 THR N . 52465 1
44 . 1 . 1 15 15 ALA H H 1 8.405 0.004 . 1 . . . . . 137 ALA H . 52465 1
45 . 1 . 1 15 15 ALA HA H 1 4.403 0.000 . 1 . . . . . 137 ALA HA . 52465 1
46 . 1 . 1 15 15 ALA C C 13 177.484 0.000 . 1 . . . . . 137 ALA C . 52465 1
47 . 1 . 1 15 15 ALA CA C 13 52.252 0.013 . 1 . . . . . 137 ALA CA . 52465 1
48 . 1 . 1 15 15 ALA CB C 13 19.267 0.000 . 1 . . . . . 137 ALA CB . 52465 1
49 . 1 . 1 15 15 ALA N N 15 127.652 0.220 . 1 . . . . . 137 ALA N . 52465 1
50 . 1 . 1 16 16 ILE H H 1 8.145 0.002 . 1 . . . . . 138 ILE H . 52465 1
51 . 1 . 1 16 16 ILE C C 13 176.480 0.000 . 1 . . . . . 138 ILE C . 52465 1
52 . 1 . 1 16 16 ILE CA C 13 61.406 0.017 . 1 . . . . . 138 ILE CA . 52465 1
53 . 1 . 1 16 16 ILE CB C 13 38.541 0.000 . 1 . . . . . 138 ILE CB . 52465 1
54 . 1 . 1 16 16 ILE N N 15 120.251 0.213 . 1 . . . . . 138 ILE N . 52465 1
55 . 1 . 1 17 17 GLN H H 1 8.391 0.003 . 1 . . . . . 139 GLN H . 52465 1
56 . 1 . 1 17 17 GLN C C 13 175.595 0.000 . 1 . . . . . 139 GLN C . 52465 1
57 . 1 . 1 17 17 GLN CA C 13 55.846 0.056 . 1 . . . . . 139 GLN CA . 52465 1
58 . 1 . 1 17 17 GLN CB C 13 29.262 0.000 . 1 . . . . . 139 GLN CB . 52465 1
59 . 1 . 1 17 17 GLN N N 15 123.398 0.265 . 1 . . . . . 139 GLN N . 52465 1
60 . 1 . 1 18 18 ASP H H 1 8.322 0.002 . 1 . . . . . 140 ASP H . 52465 1
61 . 1 . 1 18 18 ASP C C 13 176.130 0.000 . 1 . . . . . 140 ASP C . 52465 1
62 . 1 . 1 18 18 ASP CA C 13 54.439 0.036 . 1 . . . . . 140 ASP CA . 52465 1
63 . 1 . 1 18 18 ASP CB C 13 41.039 0.000 . 1 . . . . . 140 ASP CB . 52465 1
64 . 1 . 1 18 18 ASP N N 15 122.187 0.242 . 1 . . . . . 140 ASP N . 52465 1
65 . 1 . 1 19 19 GLN H H 1 8.299 0.001 . 1 . . . . . 141 GLN H . 52465 1
66 . 1 . 1 19 19 GLN C C 13 175.254 0.000 . 1 . . . . . 141 GLN C . 52465 1
67 . 1 . 1 19 19 GLN CA C 13 55.759 0.003 . 1 . . . . . 141 GLN CA . 52465 1
68 . 1 . 1 19 19 GLN N N 15 120.309 0.222 . 1 . . . . . 141 GLN N . 52465 1
69 . 1 . 1 20 20 TYR H H 1 7.824 0.001 . 1 . . . . . 142 TYR H . 52465 1
70 . 1 . 1 20 20 TYR C C 13 174.560 0.000 . 1 . . . . . 142 TYR C . 52465 1
71 . 1 . 1 20 20 TYR CA C 13 56.886 0.000 . 1 . . . . . 142 TYR CA . 52465 1
72 . 1 . 1 20 20 TYR CB C 13 39.202 0.000 . 1 . . . . . 142 TYR CB . 52465 1
73 . 1 . 1 20 20 TYR N N 15 120.829 0.239 . 1 . . . . . 142 TYR N . 52465 1
74 . 1 . 1 21 21 SER H H 1 8.342 0.002 . 1 . . . . . 143 SER H . 52465 1
75 . 1 . 1 21 21 SER C C 13 176.974 0.000 . 1 . . . . . 143 SER C . 52465 1
76 . 1 . 1 21 21 SER CA C 13 57.063 0.000 . 1 . . . . . 143 SER CA . 52465 1
77 . 1 . 1 21 21 SER N N 15 116.189 0.248 . 1 . . . . . 143 SER N . 52465 1
78 . 1 . 1 22 22 LYS H H 1 8.748 0.003 . 1 . . . . . 144 LYS H . 52465 1
79 . 1 . 1 22 22 LYS C C 13 176.388 0.000 . 1 . . . . . 144 LYS C . 52465 1
80 . 1 . 1 22 22 LYS CA C 13 57.677 0.000 . 1 . . . . . 144 LYS CA . 52465 1
81 . 1 . 1 22 22 LYS CB C 13 32.883 0.000 . 1 . . . . . 144 LYS CB . 52465 1
82 . 1 . 1 22 22 LYS N N 15 127.800 0.245 . 1 . . . . . 144 LYS N . 52465 1
83 . 1 . 1 23 23 LEU H H 1 8.335 0.008 . 1 . . . . . 145 LEU H . 52465 1
84 . 1 . 1 23 23 LEU HA H 1 3.835 0.000 . 1 . . . . . 145 LEU HA . 52465 1
85 . 1 . 1 23 23 LEU C C 13 174.907 0.000 . 1 . . . . . 145 LEU C . 52465 1
86 . 1 . 1 23 23 LEU CA C 13 53.394 0.032 . 1 . . . . . 145 LEU CA . 52465 1
87 . 1 . 1 23 23 LEU CB C 13 39.316 0.000 . 1 . . . . . 145 LEU CB . 52465 1
88 . 1 . 1 23 23 LEU N N 15 122.262 0.227 . 1 . . . . . 145 LEU N . 52465 1
89 . 1 . 1 24 24 SER H H 1 7.165 0.001 . 1 . . . . . 146 SER H . 52465 1
90 . 1 . 1 24 24 SER C C 13 175.670 0.000 . 1 . . . . . 146 SER C . 52465 1
91 . 1 . 1 24 24 SER CA C 13 59.458 0.024 . 1 . . . . . 146 SER CA . 52465 1
92 . 1 . 1 24 24 SER CB C 13 63.918 0.000 . 1 . . . . . 146 SER CB . 52465 1
93 . 1 . 1 24 24 SER N N 15 113.470 0.220 . 1 . . . . . 146 SER N . 52465 1
94 . 1 . 1 25 25 GLY H H 1 8.631 0.001 . 1 . . . . . 147 GLY H . 52465 1
95 . 1 . 1 25 25 GLY C C 13 173.099 0.000 . 1 . . . . . 147 GLY C . 52465 1
96 . 1 . 1 25 25 GLY CA C 13 44.141 0.002 . 1 . . . . . 147 GLY CA . 52465 1
97 . 1 . 1 25 25 GLY N N 15 110.561 0.223 . 1 . . . . . 147 GLY N . 52465 1
98 . 1 . 1 26 26 ASP H H 1 8.451 0.001 . 1 . . . . . 148 ASP H . 52465 1
99 . 1 . 1 26 26 ASP C C 13 177.451 0.000 . 1 . . . . . 148 ASP C . 52465 1
100 . 1 . 1 26 26 ASP CA C 13 56.435 0.009 . 1 . . . . . 148 ASP CA . 52465 1
101 . 1 . 1 26 26 ASP CB C 13 41.247 0.000 . 1 . . . . . 148 ASP CB . 52465 1
102 . 1 . 1 26 26 ASP N N 15 117.590 0.239 . 1 . . . . . 148 ASP N . 52465 1
103 . 1 . 1 27 27 GLY H H 1 8.344 0.001 . 1 . . . . . 149 GLY H . 52465 1
104 . 1 . 1 27 27 GLY CA C 13 43.589 0.000 . 1 . . . . . 149 GLY CA . 52465 1
105 . 1 . 1 27 27 GLY N N 15 107.871 0.223 . 1 . . . . . 149 GLY N . 52465 1
106 . 1 . 1 28 28 PRO C C 13 175.766 0.000 . 1 . . . . . 150 PRO C . 52465 1
107 . 1 . 1 28 28 PRO CA C 13 62.213 0.000 . 1 . . . . . 150 PRO CA . 52465 1
108 . 1 . 1 28 28 PRO CB C 13 35.603 0.000 . 1 . . . . . 150 PRO CB . 52465 1
109 . 1 . 1 29 29 PHE H H 1 9.136 0.001 . 1 . . . . . 151 PHE H . 52465 1
110 . 1 . 1 29 29 PHE CA C 13 55.152 0.000 . 1 . . . . . 151 PHE CA . 52465 1
111 . 1 . 1 29 29 PHE N N 15 120.033 0.219 . 1 . . . . . 151 PHE N . 52465 1
112 . 1 . 1 30 30 PRO HA H 1 5.278 0.000 . 1 . . . . . 152 PRO HA . 52465 1
113 . 1 . 1 30 30 PRO C C 13 178.201 0.000 . 1 . . . . . 152 PRO C . 52465 1
114 . 1 . 1 30 30 PRO CA C 13 61.830 0.024 . 1 . . . . . 152 PRO CA . 52465 1
115 . 1 . 1 30 30 PRO CB C 13 32.301 0.000 . 1 . . . . . 152 PRO CB . 52465 1
116 . 1 . 1 31 31 MET H H 1 9.180 0.001 . 1 . . . . . 153 MET H . 52465 1
117 . 1 . 1 31 31 MET HA H 1 5.677 0.000 . 1 . . . . . 153 MET HA . 52465 1
118 . 1 . 1 31 31 MET C C 13 173.891 0.000 . 1 . . . . . 153 MET C . 52465 1
119 . 1 . 1 31 31 MET CA C 13 54.013 0.009 . 1 . . . . . 153 MET CA . 52465 1
120 . 1 . 1 31 31 MET CB C 13 36.647 0.000 . 1 . . . . . 153 MET CB . 52465 1
121 . 1 . 1 31 31 MET N N 15 124.508 0.224 . 1 . . . . . 153 MET N . 52465 1
122 . 1 . 1 32 32 ALA H H 1 8.638 0.001 . 1 . . . . . 154 ALA H . 52465 1
123 . 1 . 1 32 32 ALA C C 13 176.645 0.000 . 1 . . . . . 154 ALA C . 52465 1
124 . 1 . 1 32 32 ALA CA C 13 51.350 0.023 . 1 . . . . . 154 ALA CA . 52465 1
125 . 1 . 1 32 32 ALA CB C 13 23.602 0.000 . 1 . . . . . 154 ALA CB . 52465 1
126 . 1 . 1 32 32 ALA N N 15 120.711 0.214 . 1 . . . . . 154 ALA N . 52465 1
127 . 1 . 1 33 33 PHE H H 1 9.029 0.004 . 1 . . . . . 155 PHE H . 52465 1
128 . 1 . 1 33 33 PHE HA H 1 5.198 0.000 . 1 . . . . . 155 PHE HA . 52465 1
129 . 1 . 1 33 33 PHE C C 13 176.905 0.000 . 1 . . . . . 155 PHE C . 52465 1
130 . 1 . 1 33 33 PHE CA C 13 57.911 0.028 . 1 . . . . . 155 PHE CA . 52465 1
131 . 1 . 1 33 33 PHE CB C 13 42.518 0.000 . 1 . . . . . 155 PHE CB . 52465 1
132 . 1 . 1 33 33 PHE N N 15 121.756 0.223 . 1 . . . . . 155 PHE N . 52465 1
133 . 1 . 1 34 34 GLY H H 1 8.558 0.001 . 1 . . . . . 156 GLY H . 52465 1
134 . 1 . 1 34 34 GLY C C 13 169.292 0.000 . 1 . . . . . 156 GLY C . 52465 1
135 . 1 . 1 34 34 GLY CA C 13 44.912 0.004 . 1 . . . . . 156 GLY CA . 52465 1
136 . 1 . 1 34 34 GLY N N 15 108.731 0.229 . 1 . . . . . 156 GLY N . 52465 1
137 . 1 . 1 35 35 LEU H H 1 7.850 0.002 . 1 . . . . . 157 LEU H . 52465 1
138 . 1 . 1 35 35 LEU C C 13 176.310 0.000 . 1 . . . . . 157 LEU C . 52465 1
139 . 1 . 1 35 35 LEU CA C 13 52.673 0.022 . 1 . . . . . 157 LEU CA . 52465 1
140 . 1 . 1 35 35 LEU N N 15 122.144 0.231 . 1 . . . . . 157 LEU N . 52465 1
141 . 1 . 1 36 36 VAL H H 1 8.887 0.002 . 1 . . . . . 158 VAL H . 52465 1
142 . 1 . 1 36 36 VAL C C 13 175.304 0.000 . 1 . . . . . 158 VAL C . 52465 1
143 . 1 . 1 36 36 VAL CA C 13 65.523 0.013 . 1 . . . . . 158 VAL CA . 52465 1
144 . 1 . 1 36 36 VAL CB C 13 30.743 0.000 . 1 . . . . . 158 VAL CB . 52465 1
145 . 1 . 1 36 36 VAL N N 15 123.966 0.234 . 1 . . . . . 158 VAL N . 52465 1
146 . 1 . 1 37 37 LEU H H 1 8.095 0.003 . 1 . . . . . 159 LEU H . 52465 1
147 . 1 . 1 37 37 LEU C C 13 175.758 0.000 . 1 . . . . . 159 LEU C . 52465 1
148 . 1 . 1 37 37 LEU CA C 13 54.573 0.022 . 1 . . . . . 159 LEU CA . 52465 1
149 . 1 . 1 37 37 LEU CB C 13 45.858 0.000 . 1 . . . . . 159 LEU CB . 52465 1
150 . 1 . 1 37 37 LEU N N 15 130.133 0.218 . 1 . . . . . 159 LEU N . 52465 1
151 . 1 . 1 38 38 SER H H 1 8.037 0.002 . 1 . . . . . 160 SER H . 52465 1
152 . 1 . 1 38 38 SER C C 13 174.300 0.000 . 1 . . . . . 160 SER C . 52465 1
153 . 1 . 1 38 38 SER CA C 13 56.053 0.008 . 1 . . . . . 160 SER CA . 52465 1
154 . 1 . 1 38 38 SER CB C 13 67.807 0.000 . 1 . . . . . 160 SER CB . 52465 1
155 . 1 . 1 38 38 SER N N 15 114.419 0.222 . 1 . . . . . 160 SER N . 52465 1
156 . 1 . 1 39 39 GLU H H 1 9.308 0.003 . 1 . . . . . 161 GLU H . 52465 1
157 . 1 . 1 39 39 GLU C C 13 178.705 0.000 . 1 . . . . . 161 GLU C . 52465 1
158 . 1 . 1 39 39 GLU CA C 13 58.425 0.012 . 1 . . . . . 161 GLU CA . 52465 1
159 . 1 . 1 39 39 GLU CB C 13 28.743 0.000 . 1 . . . . . 161 GLU CB . 52465 1
160 . 1 . 1 39 39 GLU N N 15 123.084 0.220 . 1 . . . . . 161 GLU N . 52465 1
161 . 1 . 1 40 40 GLU H H 1 8.952 0.002 . 1 . . . . . 162 GLU H . 52465 1
162 . 1 . 1 40 40 GLU C C 13 179.114 0.000 . 1 . . . . . 162 GLU C . 52465 1
163 . 1 . 1 40 40 GLU CA C 13 60.723 0.015 . 1 . . . . . 162 GLU CA . 52465 1
164 . 1 . 1 40 40 GLU CB C 13 28.926 0.000 . 1 . . . . . 162 GLU CB . 52465 1
165 . 1 . 1 40 40 GLU N N 15 119.878 0.224 . 1 . . . . . 162 GLU N . 52465 1
166 . 1 . 1 41 41 GLU H H 1 7.525 0.002 . 1 . . . . . 163 GLU H . 52465 1
167 . 1 . 1 41 41 GLU C C 13 177.725 0.000 . 1 . . . . . 163 GLU C . 52465 1
168 . 1 . 1 41 41 GLU CA C 13 58.245 0.001 . 1 . . . . . 163 GLU CA . 52465 1
169 . 1 . 1 41 41 GLU CB C 13 31.731 0.000 . 1 . . . . . 163 GLU CB . 52465 1
170 . 1 . 1 41 41 GLU N N 15 117.976 0.227 . 1 . . . . . 163 GLU N . 52465 1
171 . 1 . 1 42 42 ARG H H 1 8.033 0.007 . 1 . . . . . 164 ARG H . 52465 1
172 . 1 . 1 42 42 ARG HA H 1 3.500 0.000 . 1 . . . . . 164 ARG HA . 52465 1
173 . 1 . 1 42 42 ARG C C 13 177.203 0.000 . 1 . . . . . 164 ARG C . 52465 1
174 . 1 . 1 42 42 ARG CA C 13 59.778 0.016 . 1 . . . . . 164 ARG CA . 52465 1
175 . 1 . 1 42 42 ARG CB C 13 30.399 0.000 . 1 . . . . . 164 ARG CB . 52465 1
176 . 1 . 1 42 42 ARG N N 15 120.426 0.216 . 1 . . . . . 164 ARG N . 52465 1
177 . 1 . 1 43 43 ARG H H 1 8.209 0.001 . 1 . . . . . 165 ARG H . 52465 1
178 . 1 . 1 43 43 ARG C C 13 178.577 0.000 . 1 . . . . . 165 ARG C . 52465 1
179 . 1 . 1 43 43 ARG CA C 13 59.378 0.000 . 1 . . . . . 165 ARG CA . 52465 1
180 . 1 . 1 43 43 ARG CB C 13 29.475 0.000 . 1 . . . . . 165 ARG CB . 52465 1
181 . 1 . 1 43 43 ARG N N 15 117.730 0.236 . 1 . . . . . 165 ARG N . 52465 1
182 . 1 . 1 44 44 GLU H H 1 7.686 0.003 . 1 . . . . . 166 GLU H . 52465 1
183 . 1 . 1 44 44 GLU C C 13 179.881 0.000 . 1 . . . . . 166 GLU C . 52465 1
184 . 1 . 1 44 44 GLU CA C 13 59.861 0.008 . 1 . . . . . 166 GLU CA . 52465 1
185 . 1 . 1 44 44 GLU CB C 13 30.922 0.000 . 1 . . . . . 166 GLU CB . 52465 1
186 . 1 . 1 44 44 GLU N N 15 118.878 0.230 . 1 . . . . . 166 GLU N . 52465 1
187 . 1 . 1 45 45 VAL H H 1 8.058 0.002 . 1 . . . . . 167 VAL H . 52465 1
188 . 1 . 1 45 45 VAL HA H 1 3.296 0.000 . 1 . . . . . 167 VAL HA . 52465 1
189 . 1 . 1 45 45 VAL C C 13 176.823 0.000 . 1 . . . . . 167 VAL C . 52465 1
190 . 1 . 1 45 45 VAL CA C 13 66.385 0.020 . 1 . . . . . 167 VAL CA . 52465 1
191 . 1 . 1 45 45 VAL N N 15 120.794 0.225 . 1 . . . . . 167 VAL N . 52465 1
192 . 1 . 1 46 46 ILE H H 1 8.406 0.002 . 1 . . . . . 168 ILE H . 52465 1
193 . 1 . 1 46 46 ILE HA H 1 3.548 0.000 . 1 . . . . . 168 ILE HA . 52465 1
194 . 1 . 1 46 46 ILE C C 13 178.389 0.000 . 1 . . . . . 168 ILE C . 52465 1
195 . 1 . 1 46 46 ILE CA C 13 67.424 0.009 . 1 . . . . . 168 ILE CA . 52465 1
196 . 1 . 1 46 46 ILE CB C 13 37.503 0.000 . 1 . . . . . 168 ILE CB . 52465 1
197 . 1 . 1 46 46 ILE N N 15 121.616 0.218 . 1 . . . . . 168 ILE N . 52465 1
198 . 1 . 1 47 47 ASP H H 1 8.284 0.002 . 1 . . . . . 169 ASP H . 52465 1
199 . 1 . 1 47 47 ASP C C 13 178.214 0.000 . 1 . . . . . 169 ASP C . 52465 1
200 . 1 . 1 47 47 ASP CA C 13 57.662 0.034 . 1 . . . . . 169 ASP CA . 52465 1
201 . 1 . 1 47 47 ASP CB C 13 40.152 0.000 . 1 . . . . . 169 ASP CB . 52465 1
202 . 1 . 1 47 47 ASP N N 15 121.284 0.228 . 1 . . . . . 169 ASP N . 52465 1
203 . 1 . 1 48 48 LEU H H 1 7.217 0.002 . 1 . . . . . 170 LEU H . 52465 1
204 . 1 . 1 48 48 LEU C C 13 181.034 0.000 . 1 . . . . . 170 LEU C . 52465 1
205 . 1 . 1 48 48 LEU CA C 13 59.594 0.057 . 1 . . . . . 170 LEU CA . 52465 1
206 . 1 . 1 48 48 LEU N N 15 122.339 0.220 . 1 . . . . . 170 LEU N . 52465 1
207 . 1 . 1 49 49 TYR H H 1 8.706 0.001 . 1 . . . . . 171 TYR H . 52465 1
208 . 1 . 1 49 49 TYR C C 13 179.206 0.000 . 1 . . . . . 171 TYR C . 52465 1
209 . 1 . 1 49 49 TYR CA C 13 58.536 0.013 . 1 . . . . . 171 TYR CA . 52465 1
210 . 1 . 1 49 49 TYR CB C 13 38.859 0.000 . 1 . . . . . 171 TYR CB . 52465 1
211 . 1 . 1 49 49 TYR N N 15 119.259 0.240 . 1 . . . . . 171 TYR N . 52465 1
212 . 1 . 1 50 50 SER H H 1 9.385 0.003 . 1 . . . . . 172 SER H . 52465 1
213 . 1 . 1 50 50 SER C C 13 175.358 0.000 . 1 . . . . . 172 SER C . 52465 1
214 . 1 . 1 50 50 SER CA C 13 61.198 0.039 . 1 . . . . . 172 SER CA . 52465 1
215 . 1 . 1 50 50 SER N N 15 116.728 0.235 . 1 . . . . . 172 SER N . 52465 1
216 . 1 . 1 51 51 LEU H H 1 7.224 0.004 . 1 . . . . . 173 LEU H . 52465 1
217 . 1 . 1 51 51 LEU C C 13 177.319 0.000 . 1 . . . . . 173 LEU C . 52465 1
218 . 1 . 1 51 51 LEU CA C 13 56.214 0.029 . 1 . . . . . 173 LEU CA . 52465 1
219 . 1 . 1 51 51 LEU N N 15 118.976 0.255 . 1 . . . . . 173 LEU N . 52465 1
220 . 1 . 1 52 52 GLN H H 1 7.586 0.003 . 1 . . . . . 174 GLN H . 52465 1
221 . 1 . 1 52 52 GLN C C 13 176.728 0.000 . 1 . . . . . 174 GLN C . 52465 1
222 . 1 . 1 52 52 GLN CA C 13 54.919 0.000 . 1 . . . . . 174 GLN CA . 52465 1
223 . 1 . 1 52 52 GLN N N 15 113.334 0.238 . 1 . . . . . 174 GLN N . 52465 1
224 . 1 . 1 53 53 PHE H H 1 8.051 0.001 . 1 . . . . . 175 PHE H . 52465 1
225 . 1 . 1 53 53 PHE C C 13 174.970 0.000 . 1 . . . . . 175 PHE C . 52465 1
226 . 1 . 1 53 53 PHE CA C 13 57.327 0.000 . 1 . . . . . 175 PHE CA . 52465 1
227 . 1 . 1 53 53 PHE N N 15 117.740 0.246 . 1 . . . . . 175 PHE N . 52465 1
228 . 1 . 1 54 54 GLN H H 1 9.207 0.002 . 1 . . . . . 176 GLN H . 52465 1
229 . 1 . 1 54 54 GLN C C 13 176.149 0.000 . 1 . . . . . 176 GLN C . 52465 1
230 . 1 . 1 54 54 GLN CA C 13 57.280 0.000 . 1 . . . . . 176 GLN CA . 52465 1
231 . 1 . 1 54 54 GLN N N 15 123.673 0.236 . 1 . . . . . 176 GLN N . 52465 1
232 . 1 . 1 55 55 TYR H H 1 8.229 0.003 . 1 . . . . . 177 TYR H . 52465 1
233 . 1 . 1 55 55 TYR CA C 13 56.708 0.000 . 1 . . . . . 177 TYR CA . 52465 1
234 . 1 . 1 55 55 TYR N N 15 118.481 0.245 . 1 . . . . . 177 TYR N . 52465 1
235 . 1 . 1 56 56 PRO C C 13 173.788 0.000 . 1 . . . . . 178 PRO C . 52465 1
236 . 1 . 1 57 57 ASP H H 1 7.465 0.005 . 1 . . . . . 179 ASP H . 52465 1
237 . 1 . 1 57 57 ASP C C 13 175.289 0.000 . 1 . . . . . 179 ASP C . 52465 1
238 . 1 . 1 57 57 ASP CA C 13 51.957 0.014 . 1 . . . . . 179 ASP CA . 52465 1
239 . 1 . 1 57 57 ASP N N 15 124.341 0.236 . 1 . . . . . 179 ASP N . 52465 1
240 . 1 . 1 58 58 GLN H H 1 8.791 0.003 . 1 . . . . . 180 GLN H . 52465 1
241 . 1 . 1 58 58 GLN CA C 13 62.325 0.000 . 1 . . . . . 180 GLN CA . 52465 1
242 . 1 . 1 58 58 GLN N N 15 118.804 0.232 . 1 . . . . . 180 GLN N . 52465 1
243 . 1 . 1 59 59 PRO HA H 1 4.216 0.000 . 1 . . . . . 181 PRO HA . 52465 1
244 . 1 . 1 59 59 PRO C C 13 179.343 0.000 . 1 . . . . . 181 PRO C . 52465 1
245 . 1 . 1 59 59 PRO CA C 13 65.988 0.001 . 1 . . . . . 181 PRO CA . 52465 1
246 . 1 . 1 59 59 PRO CB C 13 30.692 0.000 . 1 . . . . . 181 PRO CB . 52465 1
247 . 1 . 1 60 60 GLU H H 1 7.230 0.003 . 1 . . . . . 182 GLU H . 52465 1
248 . 1 . 1 60 60 GLU C C 13 179.049 0.000 . 1 . . . . . 182 GLU C . 52465 1
249 . 1 . 1 60 60 GLU CA C 13 58.572 0.000 . 1 . . . . . 182 GLU CA . 52465 1
250 . 1 . 1 60 60 GLU N N 15 118.114 0.206 . 1 . . . . . 182 GLU N . 52465 1
251 . 1 . 1 61 61 LEU H H 1 8.790 0.001 . 1 . . . . . 183 LEU H . 52465 1
252 . 1 . 1 61 61 LEU C C 13 178.812 0.000 . 1 . . . . . 183 LEU C . 52465 1
253 . 1 . 1 61 61 LEU CA C 13 58.414 0.000 . 1 . . . . . 183 LEU CA . 52465 1
254 . 1 . 1 61 61 LEU CB C 13 42.668 0.000 . 1 . . . . . 183 LEU CB . 52465 1
255 . 1 . 1 61 61 LEU N N 15 119.840 0.251 . 1 . . . . . 183 LEU N . 52465 1
256 . 1 . 1 62 62 GLN H H 1 8.135 0.003 . 1 . . . . . 184 GLN H . 52465 1
257 . 1 . 1 62 62 GLN C C 13 177.256 0.000 . 1 . . . . . 184 GLN C . 52465 1
258 . 1 . 1 62 62 GLN CA C 13 58.335 0.000 . 1 . . . . . 184 GLN CA . 52465 1
259 . 1 . 1 62 62 GLN CB C 13 28.125 0.000 . 1 . . . . . 184 GLN CB . 52465 1
260 . 1 . 1 62 62 GLN N N 15 114.436 0.233 . 1 . . . . . 184 GLN N . 52465 1
261 . 1 . 1 63 63 ARG H H 1 7.148 0.002 . 1 . . . . . 185 ARG H . 52465 1
262 . 1 . 1 63 63 ARG C C 13 177.337 0.000 . 1 . . . . . 185 ARG C . 52465 1
263 . 1 . 1 63 63 ARG CA C 13 57.860 0.029 . 1 . . . . . 185 ARG CA . 52465 1
264 . 1 . 1 63 63 ARG CB C 13 31.013 0.000 . 1 . . . . . 185 ARG CB . 52465 1
265 . 1 . 1 63 63 ARG N N 15 116.140 0.227 . 1 . . . . . 185 ARG N . 52465 1
266 . 1 . 1 64 64 LEU H H 1 7.459 0.004 . 1 . . . . . 186 LEU H . 52465 1
267 . 1 . 1 64 64 LEU C C 13 176.136 0.000 . 1 . . . . . 186 LEU C . 52465 1
268 . 1 . 1 64 64 LEU CA C 13 56.170 0.008 . 1 . . . . . 186 LEU CA . 52465 1
269 . 1 . 1 64 64 LEU CB C 13 45.250 0.000 . 1 . . . . . 186 LEU CB . 52465 1
270 . 1 . 1 64 64 LEU N N 15 118.212 0.218 . 1 . . . . . 186 LEU N . 52465 1
271 . 1 . 1 65 65 VAL H H 1 7.939 0.003 . 1 . . . . . 187 VAL H . 52465 1
272 . 1 . 1 65 65 VAL C C 13 173.768 0.000 . 1 . . . . . 187 VAL C . 52465 1
273 . 1 . 1 65 65 VAL CA C 13 62.144 0.004 . 1 . . . . . 187 VAL CA . 52465 1
274 . 1 . 1 65 65 VAL N N 15 119.178 0.227 . 1 . . . . . 187 VAL N . 52465 1
275 . 1 . 1 66 66 ILE H H 1 7.601 0.001 . 1 . . . . . 188 ILE H . 52465 1
276 . 1 . 1 66 66 ILE C C 13 175.887 0.000 . 1 . . . . . 188 ILE C . 52465 1
277 . 1 . 1 66 66 ILE CA C 13 59.195 0.003 . 1 . . . . . 188 ILE CA . 52465 1
278 . 1 . 1 66 66 ILE CB C 13 42.813 0.000 . 1 . . . . . 188 ILE CB . 52465 1
279 . 1 . 1 66 66 ILE N N 15 119.873 0.231 . 1 . . . . . 188 ILE N . 52465 1
280 . 1 . 1 67 67 LEU H H 1 8.426 0.002 . 1 . . . . . 189 LEU H . 52465 1
281 . 1 . 1 67 67 LEU CA C 13 53.664 0.000 . 1 . . . . . 189 LEU CA . 52465 1
282 . 1 . 1 67 67 LEU N N 15 122.724 0.051 . 1 . . . . . 189 LEU N . 52465 1
283 . 1 . 1 68 68 PRO C C 13 176.871 0.000 . 1 . . . . . 190 PRO C . 52465 1
284 . 1 . 1 68 68 PRO CA C 13 62.742 0.000 . 1 . . . . . 190 PRO CA . 52465 1
285 . 1 . 1 68 68 PRO CB C 13 32.285 0.000 . 1 . . . . . 190 PRO CB . 52465 1
286 . 1 . 1 69 69 GLN H H 1 8.705 0.001 . 1 . . . . . 191 GLN H . 52465 1
287 . 1 . 1 69 69 GLN C C 13 176.411 0.000 . 1 . . . . . 191 GLN C . 52465 1
288 . 1 . 1 69 69 GLN CA C 13 55.843 0.005 . 1 . . . . . 191 GLN CA . 52465 1
289 . 1 . 1 69 69 GLN CB C 13 29.393 0.000 . 1 . . . . . 191 GLN CB . 52465 1
290 . 1 . 1 69 69 GLN N N 15 120.614 0.223 . 1 . . . . . 191 GLN N . 52465 1
291 . 1 . 1 70 70 THR H H 1 8.114 0.001 . 1 . . . . . 192 THR H . 52465 1
292 . 1 . 1 70 70 THR CA C 13 61.815 0.000 . 1 . . . . . 192 THR CA . 52465 1
293 . 1 . 1 70 70 THR N N 15 115.340 0.223 . 1 . . . . . 192 THR N . 52465 1
294 . 1 . 1 72 72 SER C C 13 175.043 0.000 . 1 . . . . . 194 SER C . 52465 1
295 . 1 . 1 72 72 SER CA C 13 58.781 0.000 . 1 . . . . . 194 SER CA . 52465 1
296 . 1 . 1 72 72 SER CB C 13 63.783 0.000 . 1 . . . . . 194 SER CB . 52465 1
297 . 1 . 1 73 73 THR H H 1 8.281 0.003 . 1 . . . . . 195 THR H . 52465 1
298 . 1 . 1 73 73 THR CA C 13 61.985 0.000 . 1 . . . . . 195 THR CA . 52465 1
299 . 1 . 1 73 73 THR N N 15 114.813 0.230 . 1 . . . . . 195 THR N . 52465 1
300 . 1 . 1 74 74 ARG C C 13 176.733 0.000 . 1 . . . . . 196 ARG C . 52465 1
301 . 1 . 1 74 74 ARG CA C 13 57.017 0.000 . 1 . . . . . 196 ARG CA . 52465 1
302 . 1 . 1 74 74 ARG CB C 13 30.381 0.000 . 1 . . . . . 196 ARG CB . 52465 1
303 . 1 . 1 75 75 THR H H 1 7.891 0.001 . 1 . . . . . 197 THR H . 52465 1
304 . 1 . 1 75 75 THR C C 13 174.309 0.000 . 1 . . . . . 197 THR C . 52465 1
305 . 1 . 1 75 75 THR CA C 13 61.848 0.032 . 1 . . . . . 197 THR CA . 52465 1
306 . 1 . 1 75 75 THR CB C 13 69.902 0.000 . 1 . . . . . 197 THR CB . 52465 1
307 . 1 . 1 75 75 THR N N 15 113.064 0.225 . 1 . . . . . 197 THR N . 52465 1
308 . 1 . 1 76 76 ARG H H 1 8.245 0.001 . 1 . . . . . 198 ARG H . 52465 1
309 . 1 . 1 76 76 ARG CA C 13 56.525 0.000 . 1 . . . . . 198 ARG CA . 52465 1
310 . 1 . 1 76 76 ARG N N 15 123.067 0.229 . 1 . . . . . 198 ARG N . 52465 1
311 . 1 . 1 77 77 ARG C C 13 175.769 0.000 . 1 . . . . . 199 ARG C . 52465 1
312 . 1 . 1 77 77 ARG CA C 13 56.027 0.000 . 1 . . . . . 199 ARG CA . 52465 1
313 . 1 . 1 77 77 ARG CB C 13 30.709 0.000 . 1 . . . . . 199 ARG CB . 52465 1
314 . 1 . 1 78 78 ARG H H 1 8.200 0.001 . 1 . . . . . 200 ARG H . 52465 1
315 . 1 . 1 78 78 ARG C C 13 175.465 0.000 . 1 . . . . . 200 ARG C . 52465 1
316 . 1 . 1 78 78 ARG CA C 13 55.827 0.033 . 1 . . . . . 200 ARG CA . 52465 1
317 . 1 . 1 78 78 ARG CB C 13 31.108 0.000 . 1 . . . . . 200 ARG CB . 52465 1
318 . 1 . 1 78 78 ARG N N 15 121.704 0.227 . 1 . . . . . 200 ARG N . 52465 1
319 . 1 . 1 79 79 ALA H H 1 8.396 0.004 . 1 . . . . . 201 ALA H . 52465 1
320 . 1 . 1 79 79 ALA C C 13 176.355 0.000 . 1 . . . . . 201 ALA C . 52465 1
321 . 1 . 1 79 79 ALA CA C 13 53.045 0.009 . 1 . . . . . 201 ALA CA . 52465 1
322 . 1 . 1 79 79 ALA CB C 13 19.730 0.000 . 1 . . . . . 201 ALA CB . 52465 1
323 . 1 . 1 79 79 ALA N N 15 125.943 0.231 . 1 . . . . . 201 ALA N . 52465 1
324 . 1 . 1 80 80 LYS H H 1 8.429 0.004 . 1 . . . . . 202 LYS H . 52465 1
325 . 1 . 1 80 80 LYS C C 13 174.949 0.000 . 1 . . . . . 202 LYS C . 52465 1
326 . 1 . 1 80 80 LYS CA C 13 56.351 0.012 . 1 . . . . . 202 LYS CA . 52465 1
327 . 1 . 1 80 80 LYS CB C 13 35.320 0.000 . 1 . . . . . 202 LYS CB . 52465 1
328 . 1 . 1 80 80 LYS N N 15 121.359 0.235 . 1 . . . . . 202 LYS N . 52465 1
329 . 1 . 1 81 81 GLY H H 1 8.620 0.001 . 1 . . . . . 203 GLY H . 52465 1
330 . 1 . 1 81 81 GLY C C 13 172.683 0.000 . 1 . . . . . 203 GLY C . 52465 1
331 . 1 . 1 81 81 GLY CA C 13 45.250 0.017 . 1 . . . . . 203 GLY CA . 52465 1
332 . 1 . 1 81 81 GLY N N 15 111.875 0.227 . 1 . . . . . 203 GLY N . 52465 1
333 . 1 . 1 82 82 SER H H 1 7.907 0.002 . 1 . . . . . 204 SER H . 52465 1
334 . 1 . 1 82 82 SER CA C 13 56.706 0.000 . 1 . . . . . 204 SER CA . 52465 1
335 . 1 . 1 82 82 SER N N 15 115.428 0.230 . 1 . . . . . 204 SER N . 52465 1
336 . 1 . 1 84 84 THR HA H 1 5.695 0.000 . 1 . . . . . 206 THR HA . 52465 1
337 . 1 . 1 84 84 THR CA C 13 61.781 0.000 . 1 . . . . . 206 THR CA . 52465 1
338 . 1 . 1 85 85 TRP H H 1 9.080 0.001 . 1 . . . . . 207 TRP H . 52465 1
339 . 1 . 1 85 85 TRP N N 15 125.376 0.294 . 1 . . . . . 207 TRP N . 52465 1
340 . 1 . 1 86 86 TYR H H 1 8.847 0.003 . 1 . . . . . 208 TYR H . 52465 1
341 . 1 . 1 86 86 TYR C C 13 172.979 0.000 . 1 . . . . . 208 TYR C . 52465 1
342 . 1 . 1 86 86 TYR N N 15 114.053 0.291 . 1 . . . . . 208 TYR N . 52465 1
343 . 1 . 1 87 87 LEU H H 1 8.037 0.012 . 1 . . . . . 209 LEU H . 52465 1
344 . 1 . 1 87 87 LEU HB2 H 1 0.871 0.000 . 2 . . . . . 209 LEU HB2 . 52465 1
345 . 1 . 1 87 87 LEU HB3 H 1 1.376 0.000 . 2 . . . . . 209 LEU HB3 . 52465 1
346 . 1 . 1 87 87 LEU C C 13 174.251 0.000 . 1 . . . . . 209 LEU C . 52465 1
347 . 1 . 1 87 87 LEU CA C 13 53.204 0.002 . 1 . . . . . 209 LEU CA . 52465 1
348 . 1 . 1 87 87 LEU CB C 13 46.397 0.016 . 1 . . . . . 209 LEU CB . 52465 1
349 . 1 . 1 87 87 LEU N N 15 120.547 0.189 . 1 . . . . . 209 LEU N . 52465 1
350 . 1 . 1 88 88 ARG H H 1 9.487 0.003 . 1 . . . . . 210 ARG H . 52465 1
351 . 1 . 1 88 88 ARG C C 13 174.510 0.000 . 1 . . . . . 210 ARG C . 52465 1
352 . 1 . 1 88 88 ARG CA C 13 54.260 0.016 . 1 . . . . . 210 ARG CA . 52465 1
353 . 1 . 1 88 88 ARG CB C 13 34.888 0.000 . 1 . . . . . 210 ARG CB . 52465 1
354 . 1 . 1 88 88 ARG N N 15 128.154 0.229 . 1 . . . . . 210 ARG N . 52465 1
355 . 1 . 1 89 89 SER H H 1 8.824 0.003 . 1 . . . . . 211 SER H . 52465 1
356 . 1 . 1 89 89 SER C C 13 175.978 0.000 . 1 . . . . . 211 SER C . 52465 1
357 . 1 . 1 89 89 SER CA C 13 55.948 0.025 . 1 . . . . . 211 SER CA . 52465 1
358 . 1 . 1 89 89 SER CB C 13 62.905 0.000 . 1 . . . . . 211 SER CB . 52465 1
359 . 1 . 1 89 89 SER N N 15 120.145 0.222 . 1 . . . . . 211 SER N . 52465 1
360 . 1 . 1 90 90 LEU H H 1 8.671 0.006 . 1 . . . . . 212 LEU H . 52465 1
361 . 1 . 1 90 90 LEU C C 13 178.981 0.000 . 1 . . . . . 212 LEU C . 52465 1
362 . 1 . 1 90 90 LEU CA C 13 57.256 0.017 . 1 . . . . . 212 LEU CA . 52465 1
363 . 1 . 1 90 90 LEU CB C 13 40.497 0.000 . 1 . . . . . 212 LEU CB . 52465 1
364 . 1 . 1 90 90 LEU N N 15 129.499 0.223 . 1 . . . . . 212 LEU N . 52465 1
365 . 1 . 1 91 91 ASN H H 1 9.543 0.002 . 1 . . . . . 213 ASN H . 52465 1
366 . 1 . 1 91 91 ASN C C 13 177.146 0.000 . 1 . . . . . 213 ASN C . 52465 1
367 . 1 . 1 91 91 ASN CA C 13 55.640 0.019 . 1 . . . . . 213 ASN CA . 52465 1
368 . 1 . 1 91 91 ASN CB C 13 38.015 0.000 . 1 . . . . . 213 ASN CB . 52465 1
369 . 1 . 1 91 91 ASN N N 15 117.835 0.227 . 1 . . . . . 213 ASN N . 52465 1
370 . 1 . 1 92 92 THR H H 1 6.831 0.002 . 1 . . . . . 214 THR H . 52465 1
371 . 1 . 1 92 92 THR HB H 1 4.413 0.000 . 1 . . . . . 214 THR HB . 52465 1
372 . 1 . 1 92 92 THR C C 13 175.019 0.000 . 1 . . . . . 214 THR C . 52465 1
373 . 1 . 1 92 92 THR CA C 13 60.542 0.031 . 1 . . . . . 214 THR CA . 52465 1
374 . 1 . 1 92 92 THR CB C 13 71.095 0.002 . 1 . . . . . 214 THR CB . 52465 1
375 . 1 . 1 92 92 THR N N 15 103.095 0.007 . 1 . . . . . 214 THR N . 52465 1
376 . 1 . 1 93 93 ASN H H 1 8.244 0.002 . 1 . . . . . 215 ASN H . 52465 1
377 . 1 . 1 93 93 ASN C C 13 174.232 0.000 . 1 . . . . . 215 ASN C . 52465 1
378 . 1 . 1 93 93 ASN CA C 13 54.939 0.049 . 1 . . . . . 215 ASN CA . 52465 1
379 . 1 . 1 93 93 ASN CB C 13 38.612 0.000 . 1 . . . . . 215 ASN CB . 52465 1
380 . 1 . 1 93 93 ASN N N 15 119.206 0.223 . 1 . . . . . 215 ASN N . 52465 1
381 . 1 . 1 94 94 GLU H H 1 7.423 0.001 . 1 . . . . . 216 GLU H . 52465 1
382 . 1 . 1 94 94 GLU C C 13 175.986 0.000 . 1 . . . . . 216 GLU C . 52465 1
383 . 1 . 1 94 94 GLU CA C 13 56.197 0.000 . 1 . . . . . 216 GLU CA . 52465 1
384 . 1 . 1 94 94 GLU CB C 13 31.674 0.000 . 1 . . . . . 216 GLU CB . 52465 1
385 . 1 . 1 94 94 GLU N N 15 118.676 0.226 . 1 . . . . . 216 GLU N . 52465 1
386 . 1 . 1 95 95 MET H H 1 8.863 0.002 . 1 . . . . . 217 MET H . 52465 1
387 . 1 . 1 95 95 MET C C 13 174.126 0.000 . 1 . . . . . 217 MET C . 52465 1
388 . 1 . 1 95 95 MET CA C 13 56.466 0.063 . 1 . . . . . 217 MET CA . 52465 1
389 . 1 . 1 95 95 MET N N 15 122.197 0.236 . 1 . . . . . 217 MET N . 52465 1
390 . 1 . 1 96 96 VAL H H 1 8.676 0.002 . 1 . . . . . 218 VAL H . 52465 1
391 . 1 . 1 96 96 VAL C C 13 174.921 0.000 . 1 . . . . . 218 VAL C . 52465 1
392 . 1 . 1 96 96 VAL CA C 13 62.062 0.000 . 1 . . . . . 218 VAL CA . 52465 1
393 . 1 . 1 96 96 VAL N N 15 121.556 0.233 . 1 . . . . . 218 VAL N . 52465 1
394 . 1 . 1 97 97 CYS H H 1 7.078 0.002 . 1 . . . . . 219 CYS H . 52465 1
395 . 1 . 1 97 97 CYS C C 13 171.172 0.000 . 1 . . . . . 219 CYS C . 52465 1
396 . 1 . 1 97 97 CYS CA C 13 55.876 0.000 . 1 . . . . . 219 CYS CA . 52465 1
397 . 1 . 1 97 97 CYS N N 15 113.805 0.272 . 1 . . . . . 219 CYS N . 52465 1
398 . 1 . 1 98 98 ALA H H 1 8.886 0.002 . 1 . . . . . 220 ALA H . 52465 1
399 . 1 . 1 98 98 ALA HA H 1 5.288 0.000 . 1 . . . . . 220 ALA HA . 52465 1
400 . 1 . 1 98 98 ALA C C 13 172.894 0.000 . 1 . . . . . 220 ALA C . 52465 1
401 . 1 . 1 98 98 ALA CA C 13 52.237 0.007 . 1 . . . . . 220 ALA CA . 52465 1
402 . 1 . 1 98 98 ALA CB C 13 23.382 0.000 . 1 . . . . . 220 ALA CB . 52465 1
403 . 1 . 1 98 98 ALA N N 15 125.239 0.233 . 1 . . . . . 220 ALA N . 52465 1
404 . 1 . 1 99 99 VAL H H 1 8.816 0.002 . 1 . . . . . 221 VAL H . 52465 1
405 . 1 . 1 99 99 VAL CA C 13 59.523 0.000 . 1 . . . . . 221 VAL CA . 52465 1
406 . 1 . 1 99 99 VAL N N 15 116.928 0.210 . 1 . . . . . 221 VAL N . 52465 1
407 . 1 . 1 100 100 THR H H 1 8.553 0.001 . 1 . . . . . 222 THR H . 52465 1
408 . 1 . 1 100 100 THR HA H 1 5.437 0.000 . 1 . . . . . 222 THR HA . 52465 1
409 . 1 . 1 100 100 THR C C 13 173.500 0.000 . 1 . . . . . 222 THR C . 52465 1
410 . 1 . 1 100 100 THR CA C 13 61.684 0.046 . 1 . . . . . 222 THR CA . 52465 1
411 . 1 . 1 100 100 THR N N 15 125.680 0.289 . 1 . . . . . 222 THR N . 52465 1
412 . 1 . 1 101 101 ILE H H 1 9.175 0.002 . 1 . . . . . 223 ILE H . 52465 1
413 . 1 . 1 101 101 ILE HA H 1 5.792 0.000 . 1 . . . . . 223 ILE HA . 52465 1
414 . 1 . 1 101 101 ILE CA C 13 58.174 0.002 . 1 . . . . . 223 ILE CA . 52465 1
415 . 1 . 1 101 101 ILE N N 15 114.815 0.247 . 1 . . . . . 223 ILE N . 52465 1
416 . 1 . 1 102 102 MET C C 13 174.193 0.000 . 1 . . . . . 224 MET C . 52465 1
417 . 1 . 1 102 102 MET CA C 13 55.560 0.000 . 1 . . . . . 224 MET CA . 52465 1
418 . 1 . 1 102 102 MET CB C 13 35.273 0.000 . 1 . . . . . 224 MET CB . 52465 1
419 . 1 . 1 103 103 ALA H H 1 9.054 0.002 . 1 . . . . . 225 ALA H . 52465 1
420 . 1 . 1 103 103 ALA CA C 13 51.264 0.000 . 1 . . . . . 225 ALA CA . 52465 1
421 . 1 . 1 103 103 ALA N N 15 128.190 0.233 . 1 . . . . . 225 ALA N . 52465 1
422 . 1 . 1 104 104 HIS C C 13 173.772 0.000 . 1 . . . . . 226 HIS C . 52465 1
423 . 1 . 1 104 104 HIS CA C 13 56.383 0.000 . 1 . . . . . 226 HIS CA . 52465 1
424 . 1 . 1 105 105 HIS H H 1 8.494 0.002 . 1 . . . . . 227 HIS H . 52465 1
425 . 1 . 1 105 105 HIS C C 13 173.675 0.000 . 1 . . . . . 227 HIS C . 52465 1
426 . 1 . 1 105 105 HIS CA C 13 54.533 0.014 . 1 . . . . . 227 HIS CA . 52465 1
427 . 1 . 1 105 105 HIS CB C 13 31.698 0.000 . 1 . . . . . 227 HIS CB . 52465 1
428 . 1 . 1 105 105 HIS N N 15 119.426 0.232 . 1 . . . . . 227 HIS N . 52465 1
429 . 1 . 1 106 106 TYR H H 1 8.634 0.002 . 1 . . . . . 228 TYR H . 52465 1
430 . 1 . 1 106 106 TYR C C 13 173.539 0.000 . 1 . . . . . 228 TYR C . 52465 1
431 . 1 . 1 106 106 TYR CA C 13 56.270 0.029 . 1 . . . . . 228 TYR CA . 52465 1
432 . 1 . 1 106 106 TYR N N 15 125.324 0.224 . 1 . . . . . 228 TYR N . 52465 1
433 . 1 . 1 107 107 GLU H H 1 9.001 0.001 . 1 . . . . . 229 GLU H . 52465 1
434 . 1 . 1 107 107 GLU HA H 1 3.555 0.000 . 1 . . . . . 229 GLU HA . 52465 1
435 . 1 . 1 107 107 GLU C C 13 176.239 0.000 . 1 . . . . . 229 GLU C . 52465 1
436 . 1 . 1 107 107 GLU CA C 13 58.280 0.016 . 1 . . . . . 229 GLU CA . 52465 1
437 . 1 . 1 107 107 GLU N N 15 124.894 0.224 . 1 . . . . . 229 GLU N . 52465 1
438 . 1 . 1 108 108 THR H H 1 7.106 0.003 . 1 . . . . . 230 THR H . 52465 1
439 . 1 . 1 108 108 THR HB H 1 4.395 0.000 . 1 . . . . . 230 THR HB . 52465 1
440 . 1 . 1 108 108 THR C C 13 173.385 0.000 . 1 . . . . . 230 THR C . 52465 1
441 . 1 . 1 108 108 THR CA C 13 61.980 0.023 . 1 . . . . . 230 THR CA . 52465 1
442 . 1 . 1 108 108 THR CB C 13 68.624 0.008 . 1 . . . . . 230 THR CB . 52465 1
443 . 1 . 1 108 108 THR N N 15 110.572 0.279 . 1 . . . . . 230 THR N . 52465 1
444 . 1 . 1 109 109 HIS H H 1 8.503 0.004 . 1 . . . . . 231 HIS H . 52465 1
445 . 1 . 1 109 109 HIS C C 13 173.838 0.000 . 1 . . . . . 231 HIS C . 52465 1
446 . 1 . 1 109 109 HIS CA C 13 55.335 0.035 . 1 . . . . . 231 HIS CA . 52465 1
447 . 1 . 1 109 109 HIS CB C 13 30.943 0.000 . 1 . . . . . 231 HIS CB . 52465 1
448 . 1 . 1 109 109 HIS N N 15 122.023 0.224 . 1 . . . . . 231 HIS N . 52465 1
449 . 1 . 1 110 110 HIS H H 1 8.885 0.004 . 1 . . . . . 232 HIS H . 52465 1
450 . 1 . 1 110 110 HIS C C 13 174.216 0.000 . 1 . . . . . 232 HIS C . 52465 1
451 . 1 . 1 110 110 HIS CA C 13 54.447 0.043 . 1 . . . . . 232 HIS CA . 52465 1
452 . 1 . 1 110 110 HIS CB C 13 30.715 0.000 . 1 . . . . . 232 HIS CB . 52465 1
453 . 1 . 1 110 110 HIS N N 15 123.382 0.221 . 1 . . . . . 232 HIS N . 52465 1
454 . 1 . 1 111 111 PHE H H 1 9.043 0.002 . 1 . . . . . 233 PHE H . 52465 1
455 . 1 . 1 111 111 PHE C C 13 171.025 0.000 . 1 . . . . . 233 PHE C . 52465 1
456 . 1 . 1 111 111 PHE CA C 13 56.173 0.000 . 1 . . . . . 233 PHE CA . 52465 1
457 . 1 . 1 111 111 PHE N N 15 123.604 0.218 . 1 . . . . . 233 PHE N . 52465 1
458 . 1 . 1 112 112 VAL H H 1 7.910 0.003 . 1 . . . . . 234 VAL H . 52465 1
459 . 1 . 1 112 112 VAL C C 13 173.918 0.000 . 1 . . . . . 234 VAL C . 52465 1
460 . 1 . 1 112 112 VAL CA C 13 58.981 0.042 . 1 . . . . . 234 VAL CA . 52465 1
461 . 1 . 1 112 112 VAL N N 15 115.416 0.266 . 1 . . . . . 234 VAL N . 52465 1
462 . 1 . 1 113 113 GLU H H 1 9.054 0.002 . 1 . . . . . 235 GLU H . 52465 1
463 . 1 . 1 113 113 GLU HA H 1 6.261 0.000 . 1 . . . . . 235 GLU HA . 52465 1
464 . 1 . 1 113 113 GLU C C 13 175.744 0.000 . 1 . . . . . 235 GLU C . 52465 1
465 . 1 . 1 113 113 GLU CA C 13 53.356 0.008 . 1 . . . . . 235 GLU CA . 52465 1
466 . 1 . 1 113 113 GLU N N 15 122.164 0.221 . 1 . . . . . 235 GLU N . 52465 1
467 . 1 . 1 114 114 VAL H H 1 7.383 0.003 . 1 . . . . . 236 VAL H . 52465 1
468 . 1 . 1 114 114 VAL CA C 13 59.214 0.000 . 1 . . . . . 236 VAL CA . 52465 1
469 . 1 . 1 114 114 VAL N N 15 119.823 0.227 . 1 . . . . . 236 VAL N . 52465 1
470 . 1 . 1 115 115 PRO HA H 1 4.498 0.000 . 1 . . . . . 237 PRO HA . 52465 1
471 . 1 . 1 115 115 PRO C C 13 175.305 0.000 . 1 . . . . . 237 PRO C . 52465 1
472 . 1 . 1 115 115 PRO CA C 13 64.672 0.019 . 1 . . . . . 237 PRO CA . 52465 1
473 . 1 . 1 116 116 LEU H H 1 6.712 0.001 . 1 . . . . . 238 LEU H . 52465 1
474 . 1 . 1 116 116 LEU C C 13 174.027 0.000 . 1 . . . . . 238 LEU C . 52465 1
475 . 1 . 1 116 116 LEU CA C 13 53.422 0.016 . 1 . . . . . 238 LEU CA . 52465 1
476 . 1 . 1 116 116 LEU N N 15 109.738 0.239 . 1 . . . . . 238 LEU N . 52465 1
477 . 1 . 1 117 117 PHE H H 1 6.891 0.001 . 1 . . . . . 239 PHE H . 52465 1
478 . 1 . 1 117 117 PHE HA H 1 5.339 0.000 . 1 . . . . . 239 PHE HA . 52465 1
479 . 1 . 1 117 117 PHE C C 13 174.967 0.000 . 1 . . . . . 239 PHE C . 52465 1
480 . 1 . 1 117 117 PHE CA C 13 57.662 0.011 . 1 . . . . . 239 PHE CA . 52465 1
481 . 1 . 1 117 117 PHE N N 15 121.288 0.229 . 1 . . . . . 239 PHE N . 52465 1
482 . 1 . 1 118 118 ALA H H 1 9.082 0.001 . 1 . . . . . 240 ALA H . 52465 1
483 . 1 . 1 118 118 ALA C C 13 173.241 0.000 . 1 . . . . . 240 ALA C . 52465 1
484 . 1 . 1 118 118 ALA CA C 13 52.618 0.019 . 1 . . . . . 240 ALA CA . 52465 1
485 . 1 . 1 118 118 ALA N N 15 129.286 0.241 . 1 . . . . . 240 ALA N . 52465 1
486 . 1 . 1 119 119 THR H H 1 9.391 0.004 . 1 . . . . . 241 THR H . 52465 1
487 . 1 . 1 119 119 THR C C 13 174.137 0.000 . 1 . . . . . 241 THR C . 52465 1
488 . 1 . 1 119 119 THR CA C 13 61.143 0.023 . 1 . . . . . 241 THR CA . 52465 1
489 . 1 . 1 119 119 THR CB C 13 70.362 0.000 . 1 . . . . . 241 THR CB . 52465 1
490 . 1 . 1 119 119 THR N N 15 118.870 0.225 . 1 . . . . . 241 THR N . 52465 1
491 . 1 . 1 120 120 GLY H H 1 8.807 0.002 . 1 . . . . . 242 GLY H . 52465 1
492 . 1 . 1 120 120 GLY C C 13 174.048 0.000 . 1 . . . . . 242 GLY C . 52465 1
493 . 1 . 1 120 120 GLY CA C 13 44.668 0.000 . 1 . . . . . 242 GLY CA . 52465 1
494 . 1 . 1 120 120 GLY N N 15 109.045 0.218 . 1 . . . . . 242 GLY N . 52465 1
495 . 1 . 1 121 121 VAL H H 1 7.787 0.001 . 1 . . . . . 243 VAL H . 52465 1
496 . 1 . 1 121 121 VAL CA C 13 64.343 0.007 . 1 . . . . . 243 VAL CA . 52465 1
497 . 1 . 1 121 121 VAL N N 15 118.968 0.236 . 1 . . . . . 243 VAL N . 52465 1
498 . 1 . 1 122 122 GLY H H 1 8.953 0.013 . 1 . . . . . 244 GLY H . 52465 1
499 . 1 . 1 122 122 GLY C C 13 173.781 0.000 . 1 . . . . . 244 GLY C . 52465 1
500 . 1 . 1 122 122 GLY CA C 13 44.822 0.000 . 1 . . . . . 244 GLY CA . 52465 1
501 . 1 . 1 122 122 GLY N N 15 116.085 0.277 . 1 . . . . . 244 GLY N . 52465 1
502 . 1 . 1 123 123 TYR H H 1 7.681 0.002 . 1 . . . . . 245 TYR H . 52465 1
503 . 1 . 1 123 123 TYR C C 13 175.577 0.000 . 1 . . . . . 245 TYR C . 52465 1
504 . 1 . 1 123 123 TYR CA C 13 57.353 0.000 . 1 . . . . . 245 TYR CA . 52465 1
505 . 1 . 1 123 123 TYR N N 15 114.858 0.236 . 1 . . . . . 245 TYR N . 52465 1
506 . 1 . 1 124 124 LYS H H 1 7.993 0.013 . 1 . . . . . 246 LYS H . 52465 1
507 . 1 . 1 124 124 LYS N N 15 120.591 0.250 . 1 . . . . . 246 LYS N . 52465 1
508 . 1 . 1 125 125 LYS C C 13 176.518 0.000 . 1 . . . . . 247 LYS C . 52465 1
509 . 1 . 1 125 125 LYS CA C 13 57.473 0.000 . 1 . . . . . 247 LYS CA . 52465 1
510 . 1 . 1 126 126 HIS H H 1 9.960 0.004 . 1 . . . . . 248 HIS H . 52465 1
511 . 1 . 1 126 126 HIS C C 13 175.339 0.000 . 1 . . . . . 248 HIS C . 52465 1
512 . 1 . 1 126 126 HIS CA C 13 56.070 0.013 . 1 . . . . . 248 HIS CA . 52465 1
513 . 1 . 1 126 126 HIS N N 15 117.424 0.244 . 1 . . . . . 248 HIS N . 52465 1
514 . 1 . 1 127 127 GLY H H 1 9.429 0.003 . 1 . . . . . 249 GLY H . 52465 1
515 . 1 . 1 127 127 GLY C C 13 177.622 0.000 . 1 . . . . . 249 GLY C . 52465 1
516 . 1 . 1 127 127 GLY CA C 13 45.910 0.036 . 1 . . . . . 249 GLY CA . 52465 1
517 . 1 . 1 127 127 GLY N N 15 110.262 0.236 . 1 . . . . . 249 GLY N . 52465 1
518 . 1 . 1 128 128 PHE H H 1 9.375 0.001 . 1 . . . . . 250 PHE H . 52465 1
519 . 1 . 1 128 128 PHE C C 13 176.523 0.000 . 1 . . . . . 250 PHE C . 52465 1
520 . 1 . 1 128 128 PHE CA C 13 62.707 0.015 . 1 . . . . . 250 PHE CA . 52465 1
521 . 1 . 1 128 128 PHE N N 15 121.468 0.239 . 1 . . . . . 250 PHE N . 52465 1
522 . 1 . 1 129 129 GLY H H 1 9.132 0.003 . 1 . . . . . 251 GLY H . 52465 1
523 . 1 . 1 129 129 GLY C C 13 176.371 0.000 . 1 . . . . . 251 GLY C . 52465 1
524 . 1 . 1 129 129 GLY CA C 13 46.833 0.042 . 1 . . . . . 251 GLY CA . 52465 1
525 . 1 . 1 129 129 GLY N N 15 113.861 0.231 . 1 . . . . . 251 GLY N . 52465 1
526 . 1 . 1 130 130 ARG H H 1 9.696 0.003 . 1 . . . . . 252 ARG H . 52465 1
527 . 1 . 1 130 130 ARG C C 13 179.669 0.000 . 1 . . . . . 252 ARG C . 52465 1
528 . 1 . 1 130 130 ARG CA C 13 59.731 0.000 . 1 . . . . . 252 ARG CA . 52465 1
529 . 1 . 1 130 130 ARG N N 15 124.187 0.234 . 1 . . . . . 252 ARG N . 52465 1
530 . 1 . 1 131 131 LEU H H 1 8.137 0.006 . 1 . . . . . 253 LEU H . 52465 1
531 . 1 . 1 131 131 LEU C C 13 176.889 0.000 . 1 . . . . . 253 LEU C . 52465 1
532 . 1 . 1 131 131 LEU N N 15 120.713 0.259 . 1 . . . . . 253 LEU N . 52465 1
533 . 1 . 1 132 132 MET H H 1 9.315 0.002 . 1 . . . . . 254 MET H . 52465 1
534 . 1 . 1 132 132 MET C C 13 178.365 0.000 . 1 . . . . . 254 MET C . 52465 1
535 . 1 . 1 132 132 MET CA C 13 58.041 0.000 . 1 . . . . . 254 MET CA . 52465 1
536 . 1 . 1 132 132 MET N N 15 120.568 0.247 . 1 . . . . . 254 MET N . 52465 1
537 . 1 . 1 133 133 ASN H H 1 8.855 0.004 . 1 . . . . . 255 ASN H . 52465 1
538 . 1 . 1 133 133 ASN C C 13 175.492 0.000 . 1 . . . . . 255 ASN C . 52465 1
539 . 1 . 1 133 133 ASN CA C 13 57.866 0.000 . 1 . . . . . 255 ASN CA . 52465 1
540 . 1 . 1 133 133 ASN N N 15 116.799 0.247 . 1 . . . . . 255 ASN N . 52465 1
541 . 1 . 1 134 134 ALA H H 1 8.172 0.001 . 1 . . . . . 256 ALA H . 52465 1
542 . 1 . 1 134 134 ALA HA H 1 3.919 0.000 . 1 . . . . . 256 ALA HA . 52465 1
543 . 1 . 1 134 134 ALA C C 13 178.060 0.000 . 1 . . . . . 256 ALA C . 52465 1
544 . 1 . 1 134 134 ALA CA C 13 54.349 0.004 . 1 . . . . . 256 ALA CA . 52465 1
545 . 1 . 1 134 134 ALA CB C 13 18.692 0.000 . 1 . . . . . 256 ALA CB . 52465 1
546 . 1 . 1 134 134 ALA N N 15 121.046 0.250 . 1 . . . . . 256 ALA N . 52465 1
547 . 1 . 1 135 135 ALA H H 1 8.534 0.001 . 1 . . . . . 257 ALA H . 52465 1
548 . 1 . 1 135 135 ALA HA H 1 3.694 0.000 . 1 . . . . . 257 ALA HA . 52465 1
549 . 1 . 1 135 135 ALA C C 13 180.097 0.000 . 1 . . . . . 257 ALA C . 52465 1
550 . 1 . 1 135 135 ALA CA C 13 54.583 0.033 . 1 . . . . . 257 ALA CA . 52465 1
551 . 1 . 1 135 135 ALA CB C 13 17.132 0.000 . 1 . . . . . 257 ALA CB . 52465 1
552 . 1 . 1 135 135 ALA N N 15 120.079 0.242 . 1 . . . . . 257 ALA N . 52465 1
553 . 1 . 1 136 136 LEU H H 1 8.294 0.005 . 1 . . . . . 258 LEU H . 52465 1
554 . 1 . 1 136 136 LEU C C 13 178.310 0.000 . 1 . . . . . 258 LEU C . 52465 1
555 . 1 . 1 136 136 LEU CA C 13 57.951 0.000 . 1 . . . . . 258 LEU CA . 52465 1
556 . 1 . 1 136 136 LEU N N 15 121.698 0.264 . 1 . . . . . 258 LEU N . 52465 1
557 . 1 . 1 137 137 LEU H H 1 8.298 0.001 . 1 . . . . . 259 LEU H . 52465 1
558 . 1 . 1 137 137 LEU HA H 1 3.421 0.000 . 1 . . . . . 259 LEU HA . 52465 1
559 . 1 . 1 137 137 LEU C C 13 178.434 0.000 . 1 . . . . . 259 LEU C . 52465 1
560 . 1 . 1 137 137 LEU CA C 13 57.450 0.022 . 1 . . . . . 259 LEU CA . 52465 1
561 . 1 . 1 137 137 LEU N N 15 123.994 0.248 . 1 . . . . . 259 LEU N . 52465 1
562 . 1 . 1 138 138 GLN H H 1 7.995 0.001 . 1 . . . . . 260 GLN H . 52465 1
563 . 1 . 1 138 138 GLN C C 13 177.769 0.000 . 1 . . . . . 260 GLN C . 52465 1
564 . 1 . 1 138 138 GLN CA C 13 59.051 0.034 . 1 . . . . . 260 GLN CA . 52465 1
565 . 1 . 1 138 138 GLN N N 15 117.622 0.251 . 1 . . . . . 260 GLN N . 52465 1
566 . 1 . 1 139 139 TRP H H 1 7.935 0.001 . 1 . . . . . 261 TRP H . 52465 1
567 . 1 . 1 139 139 TRP HE1 H 1 9.908 0.000 . 1 . . . . . 261 TRP HE1 . 52465 1
568 . 1 . 1 139 139 TRP C C 13 179.619 0.000 . 1 . . . . . 261 TRP C . 52465 1
569 . 1 . 1 139 139 TRP CA C 13 62.278 0.039 . 1 . . . . . 261 TRP CA . 52465 1
570 . 1 . 1 139 139 TRP N N 15 120.852 0.242 . 1 . . . . . 261 TRP N . 52465 1
571 . 1 . 1 139 139 TRP NE1 N 15 128.686 0.298 . 1 . . . . . 261 TRP NE1 . 52465 1
572 . 1 . 1 140 140 CYS H H 1 8.944 0.004 . 1 . . . . . 262 CYS H . 52465 1
573 . 1 . 1 140 140 CYS C C 13 177.082 0.000 . 1 . . . . . 262 CYS C . 52465 1
574 . 1 . 1 140 140 CYS CA C 13 64.789 0.015 . 1 . . . . . 262 CYS CA . 52465 1
575 . 1 . 1 140 140 CYS N N 15 120.034 0.182 . 1 . . . . . 262 CYS N . 52465 1
576 . 1 . 1 141 141 VAL H H 1 8.423 0.002 . 1 . . . . . 263 VAL H . 52465 1
577 . 1 . 1 141 141 VAL C C 13 180.256 0.000 . 1 . . . . . 263 VAL C . 52465 1
578 . 1 . 1 141 141 VAL CA C 13 66.399 0.021 . 1 . . . . . 263 VAL CA . 52465 1
579 . 1 . 1 141 141 VAL CB C 13 32.091 0.000 . 1 . . . . . 263 VAL CB . 52465 1
580 . 1 . 1 141 141 VAL N N 15 120.717 0.226 . 1 . . . . . 263 VAL N . 52465 1
581 . 1 . 1 142 142 GLU H H 1 8.141 0.001 . 1 . . . . . 264 GLU H . 52465 1
582 . 1 . 1 142 142 GLU C C 13 178.444 0.000 . 1 . . . . . 264 GLU C . 52465 1
583 . 1 . 1 142 142 GLU CA C 13 59.017 0.043 . 1 . . . . . 264 GLU CA . 52465 1
584 . 1 . 1 142 142 GLU CB C 13 29.812 0.000 . 1 . . . . . 264 GLU CB . 52465 1
585 . 1 . 1 142 142 GLU N N 15 120.211 0.237 . 1 . . . . . 264 GLU N . 52465 1
586 . 1 . 1 143 143 THR H H 1 7.789 0.002 . 1 . . . . . 265 THR H . 52465 1
587 . 1 . 1 143 143 THR HB H 1 3.436 0.000 . 1 . . . . . 265 THR HB . 52465 1
588 . 1 . 1 143 143 THR C C 13 174.846 0.000 . 1 . . . . . 265 THR C . 52465 1
589 . 1 . 1 143 143 THR CA C 13 62.574 0.005 . 1 . . . . . 265 THR CA . 52465 1
590 . 1 . 1 143 143 THR CB C 13 68.480 0.026 . 1 . . . . . 265 THR CB . 52465 1
591 . 1 . 1 143 143 THR N N 15 110.371 0.221 . 1 . . . . . 265 THR N . 52465 1
592 . 1 . 1 144 144 GLY H H 1 7.325 0.001 . 1 . . . . . 266 GLY H . 52465 1
593 . 1 . 1 144 144 GLY C C 13 175.052 0.000 . 1 . . . . . 266 GLY C . 52465 1
594 . 1 . 1 144 144 GLY CA C 13 46.191 0.000 . 1 . . . . . 266 GLY CA . 52465 1
595 . 1 . 1 144 144 GLY N N 15 108.002 0.218 . 1 . . . . . 266 GLY N . 52465 1
596 . 1 . 1 145 145 PHE H H 1 8.170 0.001 . 1 . . . . . 267 PHE H . 52465 1
597 . 1 . 1 145 145 PHE C C 13 175.235 0.000 . 1 . . . . . 267 PHE C . 52465 1
598 . 1 . 1 145 145 PHE CA C 13 59.685 0.033 . 1 . . . . . 267 PHE CA . 52465 1
599 . 1 . 1 145 145 PHE N N 15 118.961 0.227 . 1 . . . . . 267 PHE N . 52465 1
600 . 1 . 1 146 146 GLU H H 1 9.191 0.002 . 1 . . . . . 268 GLU H . 52465 1
601 . 1 . 1 146 146 GLU C C 13 178.670 0.000 . 1 . . . . . 268 GLU C . 52465 1
602 . 1 . 1 146 146 GLU CA C 13 58.293 0.000 . 1 . . . . . 268 GLU CA . 52465 1
603 . 1 . 1 146 146 GLU CB C 13 32.466 0.000 . 1 . . . . . 268 GLU CB . 52465 1
604 . 1 . 1 146 146 GLU N N 15 120.317 0.231 . 1 . . . . . 268 GLU N . 52465 1
605 . 1 . 1 147 147 PHE H H 1 7.436 0.001 . 1 . . . . . 269 PHE H . 52465 1
606 . 1 . 1 147 147 PHE HA H 1 5.420 0.000 . 1 . . . . . 269 PHE HA . 52465 1
607 . 1 . 1 147 147 PHE C C 13 171.706 0.000 . 1 . . . . . 269 PHE C . 52465 1
608 . 1 . 1 147 147 PHE CA C 13 56.102 0.040 . 1 . . . . . 269 PHE CA . 52465 1
609 . 1 . 1 147 147 PHE N N 15 113.111 0.241 . 1 . . . . . 269 PHE N . 52465 1
610 . 1 . 1 148 148 VAL H H 1 8.426 0.005 . 1 . . . . . 270 VAL H . 52465 1
611 . 1 . 1 148 148 VAL C C 13 174.126 0.000 . 1 . . . . . 270 VAL C . 52465 1
612 . 1 . 1 148 148 VAL CA C 13 61.286 0.002 . 1 . . . . . 270 VAL CA . 52465 1
613 . 1 . 1 148 148 VAL CB C 13 34.614 0.000 . 1 . . . . . 270 VAL CB . 52465 1
614 . 1 . 1 148 148 VAL N N 15 120.734 0.220 . 1 . . . . . 270 VAL N . 52465 1
615 . 1 . 1 149 149 MET H H 1 9.540 0.003 . 1 . . . . . 271 MET H . 52465 1
616 . 1 . 1 149 149 MET C C 13 173.452 0.000 . 1 . . . . . 271 MET C . 52465 1
617 . 1 . 1 149 149 MET CA C 13 54.067 0.012 . 1 . . . . . 271 MET CA . 52465 1
618 . 1 . 1 149 149 MET N N 15 126.843 0.214 . 1 . . . . . 271 MET N . 52465 1
619 . 1 . 1 150 150 ILE H H 1 8.696 0.001 . 1 . . . . . 272 ILE H . 52465 1
620 . 1 . 1 150 150 ILE CA C 13 58.201 0.000 . 1 . . . . . 272 ILE CA . 52465 1
621 . 1 . 1 150 150 ILE N N 15 122.414 0.231 . 1 . . . . . 272 ILE N . 52465 1
622 . 1 . 1 151 151 SER C C 13 172.987 0.000 . 1 . . . . . 273 SER C . 52465 1
623 . 1 . 1 151 151 SER CA C 13 57.182 0.000 . 1 . . . . . 273 SER CA . 52465 1
624 . 1 . 1 151 151 SER CB C 13 62.948 0.000 . 1 . . . . . 273 SER CB . 52465 1
625 . 1 . 1 152 152 ALA H H 1 8.708 0.001 . 1 . . . . . 274 ALA H . 52465 1
626 . 1 . 1 152 152 ALA C C 13 175.836 0.000 . 1 . . . . . 274 ALA C . 52465 1
627 . 1 . 1 152 152 ALA CA C 13 51.177 0.000 . 1 . . . . . 274 ALA CA . 52465 1
628 . 1 . 1 152 152 ALA N N 15 129.023 0.224 . 1 . . . . . 274 ALA N . 52465 1
629 . 1 . 1 153 153 ASP H H 1 8.100 0.003 . 1 . . . . . 275 ASP H . 52465 1
630 . 1 . 1 153 153 ASP C C 13 177.279 0.000 . 1 . . . . . 275 ASP C . 52465 1
631 . 1 . 1 153 153 ASP CA C 13 54.541 0.009 . 1 . . . . . 275 ASP CA . 52465 1
632 . 1 . 1 153 153 ASP N N 15 124.357 0.261 . 1 . . . . . 275 ASP N . 52465 1
633 . 1 . 1 154 154 VAL H H 1 8.436 0.005 . 1 . . . . . 276 VAL H . 52465 1
634 . 1 . 1 154 154 VAL HA H 1 3.959 0.000 . 1 . . . . . 276 VAL HA . 52465 1
635 . 1 . 1 154 154 VAL C C 13 177.942 0.000 . 1 . . . . . 276 VAL C . 52465 1
636 . 1 . 1 154 154 VAL CA C 13 65.874 0.023 . 1 . . . . . 276 VAL CA . 52465 1
637 . 1 . 1 154 154 VAL N N 15 122.729 0.064 . 1 . . . . . 276 VAL N . 52465 1
638 . 1 . 1 155 155 LYS H H 1 8.702 0.003 . 1 . . . . . 277 LYS H . 52465 1
639 . 1 . 1 155 155 LYS C C 13 177.664 0.000 . 1 . . . . . 277 LYS C . 52465 1
640 . 1 . 1 155 155 LYS CA C 13 58.416 0.000 . 1 . . . . . 277 LYS CA . 52465 1
641 . 1 . 1 155 155 LYS N N 15 119.077 0.255 . 1 . . . . . 277 LYS N . 52465 1
642 . 1 . 1 156 156 ALA H H 1 8.239 0.002 . 1 . . . . . 278 ALA H . 52465 1
643 . 1 . 1 156 156 ALA C C 13 176.937 0.000 . 1 . . . . . 278 ALA C . 52465 1
644 . 1 . 1 156 156 ALA CA C 13 52.099 0.029 . 1 . . . . . 278 ALA CA . 52465 1
645 . 1 . 1 156 156 ALA CB C 13 20.261 0.000 . 1 . . . . . 278 ALA CB . 52465 1
646 . 1 . 1 156 156 ALA N N 15 120.216 0.226 . 1 . . . . . 278 ALA N . 52465 1
647 . 1 . 1 157 157 ILE H H 1 7.527 0.003 . 1 . . . . . 279 ILE H . 52465 1
648 . 1 . 1 157 157 ILE CA C 13 68.029 0.000 . 1 . . . . . 279 ILE CA . 52465 1
649 . 1 . 1 157 157 ILE N N 15 120.150 0.224 . 1 . . . . . 279 ILE N . 52465 1
650 . 1 . 1 158 158 PRO C C 13 179.011 0.000 . 1 . . . . . 280 PRO C . 52465 1
651 . 1 . 1 158 158 PRO CA C 13 66.314 0.000 . 1 . . . . . 280 PRO CA . 52465 1
652 . 1 . 1 159 159 PHE H H 1 7.094 0.002 . 1 . . . . . 281 PHE H . 52465 1
653 . 1 . 1 159 159 PHE C C 13 175.377 0.000 . 1 . . . . . 281 PHE C . 52465 1
654 . 1 . 1 159 159 PHE CA C 13 59.671 0.046 . 1 . . . . . 281 PHE CA . 52465 1
655 . 1 . 1 159 159 PHE N N 15 118.147 0.234 . 1 . . . . . 281 PHE N . 52465 1
656 . 1 . 1 160 160 TRP H H 1 7.346 0.001 . 1 . . . . . 282 TRP H . 52465 1
657 . 1 . 1 160 160 TRP HE1 H 1 10.016 0.003 . 1 . . . . . 282 TRP HE1 . 52465 1
658 . 1 . 1 160 160 TRP C C 13 180.446 0.000 . 1 . . . . . 282 TRP C . 52465 1
659 . 1 . 1 160 160 TRP CA C 13 59.032 0.020 . 1 . . . . . 282 TRP CA . 52465 1
660 . 1 . 1 160 160 TRP N N 15 118.404 0.240 . 1 . . . . . 282 TRP N . 52465 1
661 . 1 . 1 160 160 TRP NE1 N 15 125.922 0.301 . 1 . . . . . 282 TRP NE1 . 52465 1
662 . 1 . 1 161 161 SER H H 1 9.112 0.001 . 1 . . . . . 283 SER H . 52465 1
663 . 1 . 1 161 161 SER C C 13 179.115 0.000 . 1 . . . . . 283 SER C . 52465 1
664 . 1 . 1 161 161 SER CA C 13 61.465 0.014 . 1 . . . . . 283 SER CA . 52465 1
665 . 1 . 1 161 161 SER N N 15 115.430 0.231 . 1 . . . . . 283 SER N . 52465 1
666 . 1 . 1 162 162 HIS H H 1 8.123 0.002 . 1 . . . . . 284 HIS H . 52465 1
667 . 1 . 1 162 162 HIS C C 13 176.692 0.000 . 1 . . . . . 284 HIS C . 52465 1
668 . 1 . 1 162 162 HIS CA C 13 59.183 0.066 . 1 . . . . . 284 HIS CA . 52465 1
669 . 1 . 1 162 162 HIS N N 15 123.124 0.224 . 1 . . . . . 284 HIS N . 52465 1
670 . 1 . 1 163 163 LEU H H 1 7.432 0.002 . 1 . . . . . 285 LEU H . 52465 1
671 . 1 . 1 163 163 LEU C C 13 177.248 0.000 . 1 . . . . . 285 LEU C . 52465 1
672 . 1 . 1 163 163 LEU CA C 13 54.800 0.017 . 1 . . . . . 285 LEU CA . 52465 1
673 . 1 . 1 163 163 LEU CB C 13 41.356 0.000 . 1 . . . . . 285 LEU CB . 52465 1
674 . 1 . 1 163 163 LEU N N 15 117.852 0.215 . 1 . . . . . 285 LEU N . 52465 1
675 . 1 . 1 164 164 GLY H H 1 7.876 0.002 . 1 . . . . . 286 GLY H . 52465 1
676 . 1 . 1 164 164 GLY C C 13 174.652 0.000 . 1 . . . . . 286 GLY C . 52465 1
677 . 1 . 1 164 164 GLY CA C 13 45.809 0.010 . 1 . . . . . 286 GLY CA . 52465 1
678 . 1 . 1 164 164 GLY N N 15 107.290 0.221 . 1 . . . . . 286 GLY N . 52465 1
679 . 1 . 1 165 165 TYR H H 1 8.068 0.003 . 1 . . . . . 287 TYR H . 52465 1
680 . 1 . 1 165 165 TYR C C 13 175.002 0.000 . 1 . . . . . 287 TYR C . 52465 1
681 . 1 . 1 165 165 TYR CA C 13 59.188 0.011 . 1 . . . . . 287 TYR CA . 52465 1
682 . 1 . 1 165 165 TYR CB C 13 39.387 0.000 . 1 . . . . . 287 TYR CB . 52465 1
683 . 1 . 1 165 165 TYR N N 15 119.791 0.225 . 1 . . . . . 287 TYR N . 52465 1
684 . 1 . 1 166 166 LYS H H 1 8.548 0.003 . 1 . . . . . 288 LYS H . 52465 1
685 . 1 . 1 166 166 LYS C C 13 175.925 0.000 . 1 . . . . . 288 LYS C . 52465 1
686 . 1 . 1 166 166 LYS CA C 13 54.225 0.007 . 1 . . . . . 288 LYS CA . 52465 1
687 . 1 . 1 166 166 LYS CB C 13 36.463 0.000 . 1 . . . . . 288 LYS CB . 52465 1
688 . 1 . 1 166 166 LYS N N 15 119.173 0.223 . 1 . . . . . 288 LYS N . 52465 1
689 . 1 . 1 167 167 THR H H 1 8.710 0.001 . 1 . . . . . 289 THR H . 52465 1
690 . 1 . 1 167 167 THR HA H 1 4.230 0.000 . 1 . . . . . 289 THR HA . 52465 1
691 . 1 . 1 167 167 THR C C 13 174.757 0.000 . 1 . . . . . 289 THR C . 52465 1
692 . 1 . 1 167 167 THR CA C 13 64.403 0.027 . 1 . . . . . 289 THR CA . 52465 1
693 . 1 . 1 167 167 THR N N 15 117.826 0.227 . 1 . . . . . 289 THR N . 52465 1
694 . 1 . 1 168 168 MET H H 1 8.789 0.002 . 1 . . . . . 290 MET H . 52465 1
695 . 1 . 1 168 168 MET C C 13 175.934 0.000 . 1 . . . . . 290 MET C . 52465 1
696 . 1 . 1 168 168 MET CA C 13 56.843 0.000 . 1 . . . . . 290 MET CA . 52465 1
697 . 1 . 1 168 168 MET N N 15 127.691 0.233 . 1 . . . . . 290 MET N . 52465 1
698 . 1 . 1 169 169 GLU H H 1 9.166 0.000 . 1 . . . . . 291 GLU H . 52465 1
699 . 1 . 1 169 169 GLU C C 13 177.949 0.000 . 1 . . . . . 291 GLU C . 52465 1
700 . 1 . 1 169 169 GLU CA C 13 56.257 0.005 . 1 . . . . . 291 GLU CA . 52465 1
701 . 1 . 1 169 169 GLU N N 15 127.336 0.246 . 1 . . . . . 291 GLU N . 52465 1
702 . 1 . 1 170 170 LYS H H 1 8.939 0.002 . 1 . . . . . 292 LYS H . 52465 1
703 . 1 . 1 170 170 LYS CA C 13 59.933 0.000 . 1 . . . . . 292 LYS CA . 52465 1
704 . 1 . 1 170 170 LYS N N 15 124.649 0.228 . 1 . . . . . 292 LYS N . 52465 1
705 . 1 . 1 171 171 SER C C 13 175.875 0.000 . 1 . . . . . 293 SER C . 52465 1
706 . 1 . 1 171 171 SER CA C 13 60.593 0.000 . 1 . . . . . 293 SER CA . 52465 1
707 . 1 . 1 172 172 GLU H H 1 7.133 0.002 . 1 . . . . . 294 GLU H . 52465 1
708 . 1 . 1 172 172 GLU C C 13 177.660 0.000 . 1 . . . . . 294 GLU C . 52465 1
709 . 1 . 1 172 172 GLU CA C 13 57.585 0.000 . 1 . . . . . 294 GLU CA . 52465 1
710 . 1 . 1 172 172 GLU N N 15 121.926 0.227 . 1 . . . . . 294 GLU N . 52465 1
711 . 1 . 1 173 173 LEU H H 1 8.063 0.002 . 1 . . . . . 295 LEU H . 52465 1
712 . 1 . 1 173 173 LEU C C 13 178.620 0.000 . 1 . . . . . 295 LEU C . 52465 1
713 . 1 . 1 173 173 LEU CA C 13 56.701 0.012 . 1 . . . . . 295 LEU CA . 52465 1
714 . 1 . 1 173 173 LEU CB C 13 41.416 0.000 . 1 . . . . . 295 LEU CB . 52465 1
715 . 1 . 1 173 173 LEU N N 15 122.067 0.259 . 1 . . . . . 295 LEU N . 52465 1
716 . 1 . 1 174 174 THR H H 1 8.102 0.001 . 1 . . . . . 296 THR H . 52465 1
717 . 1 . 1 174 174 THR C C 13 175.891 0.000 . 1 . . . . . 296 THR C . 52465 1
718 . 1 . 1 174 174 THR CA C 13 66.272 0.000 . 1 . . . . . 296 THR CA . 52465 1
719 . 1 . 1 174 174 THR N N 15 112.756 0.224 . 1 . . . . . 296 THR N . 52465 1
720 . 1 . 1 175 175 ARG H H 1 7.465 0.010 . 1 . . . . . 297 ARG H . 52465 1
721 . 1 . 1 175 175 ARG N N 15 118.241 0.294 . 1 . . . . . 297 ARG N . 52465 1
722 . 1 . 1 176 176 ILE H H 1 7.308 0.002 . 1 . . . . . 298 ILE H . 52465 1
723 . 1 . 1 176 176 ILE C C 13 177.438 0.000 . 1 . . . . . 298 ILE C . 52465 1
724 . 1 . 1 176 176 ILE CA C 13 60.374 0.000 . 1 . . . . . 298 ILE CA . 52465 1
725 . 1 . 1 176 176 ILE N N 15 110.355 0.299 . 1 . . . . . 298 ILE N . 52465 1
726 . 1 . 1 177 177 VAL H H 1 7.667 0.001 . 1 . . . . . 299 VAL H . 52465 1
727 . 1 . 1 177 177 VAL C C 13 175.552 0.000 . 1 . . . . . 299 VAL C . 52465 1
728 . 1 . 1 177 177 VAL CA C 13 66.773 0.024 . 1 . . . . . 299 VAL CA . 52465 1
729 . 1 . 1 177 177 VAL N N 15 124.252 0.242 . 1 . . . . . 299 VAL N . 52465 1
730 . 1 . 1 178 178 PHE H H 1 8.221 0.003 . 1 . . . . . 300 PHE H . 52465 1
731 . 1 . 1 178 178 PHE C C 13 177.950 0.000 . 1 . . . . . 300 PHE C . 52465 1
732 . 1 . 1 178 178 PHE CA C 13 61.485 0.000 . 1 . . . . . 300 PHE CA . 52465 1
733 . 1 . 1 178 178 PHE CB C 13 38.827 0.000 . 1 . . . . . 300 PHE CB . 52465 1
734 . 1 . 1 178 178 PHE N N 15 122.105 0.235 . 1 . . . . . 300 PHE N . 52465 1
735 . 1 . 1 179 179 TYR H H 1 7.635 0.003 . 1 . . . . . 301 TYR H . 52465 1
736 . 1 . 1 179 179 TYR C C 13 176.260 0.000 . 1 . . . . . 301 TYR C . 52465 1
737 . 1 . 1 179 179 TYR CA C 13 61.526 0.000 . 1 . . . . . 301 TYR CA . 52465 1
738 . 1 . 1 179 179 TYR N N 15 120.370 0.235 . 1 . . . . . 301 TYR N . 52465 1
739 . 1 . 1 180 180 TYR H H 1 8.978 0.010 . 1 . . . . . 302 TYR H . 52465 1
740 . 1 . 1 180 180 TYR C C 13 177.494 0.000 . 1 . . . . . 302 TYR C . 52465 1
741 . 1 . 1 180 180 TYR CA C 13 61.092 0.000 . 1 . . . . . 302 TYR CA . 52465 1
742 . 1 . 1 180 180 TYR N N 15 121.612 0.242 . 1 . . . . . 302 TYR N . 52465 1
743 . 1 . 1 181 181 GLU H H 1 8.667 0.003 . 1 . . . . . 303 GLU H . 52465 1
744 . 1 . 1 181 181 GLU HA H 1 3.376 0.000 . 1 . . . . . 303 GLU HA . 52465 1
745 . 1 . 1 181 181 GLU C C 13 177.520 0.000 . 1 . . . . . 303 GLU C . 52465 1
746 . 1 . 1 181 181 GLU CA C 13 59.149 0.016 . 1 . . . . . 303 GLU CA . 52465 1
747 . 1 . 1 181 181 GLU N N 15 117.581 0.239 . 1 . . . . . 303 GLU N . 52465 1
748 . 1 . 1 182 182 HIS H H 1 7.044 0.002 . 1 . . . . . 304 HIS H . 52465 1
749 . 1 . 1 182 182 HIS C C 13 175.864 0.000 . 1 . . . . . 304 HIS C . 52465 1
750 . 1 . 1 182 182 HIS CA C 13 57.670 0.005 . 1 . . . . . 304 HIS CA . 52465 1
751 . 1 . 1 182 182 HIS N N 15 112.312 0.223 . 1 . . . . . 304 HIS N . 52465 1
752 . 1 . 1 183 183 ASN H H 1 7.820 0.003 . 1 . . . . . 305 ASN H . 52465 1
753 . 1 . 1 183 183 ASN C C 13 174.803 0.000 . 1 . . . . . 305 ASN C . 52465 1
754 . 1 . 1 183 183 ASN CA C 13 54.360 0.005 . 1 . . . . . 305 ASN CA . 52465 1
755 . 1 . 1 183 183 ASN CB C 13 41.843 0.000 . 1 . . . . . 305 ASN CB . 52465 1
756 . 1 . 1 183 183 ASN N N 15 113.573 0.233 . 1 . . . . . 305 ASN N . 52465 1
757 . 1 . 1 184 184 CYS H H 1 7.151 0.002 . 1 . . . . . 306 CYS H . 52465 1
758 . 1 . 1 184 184 CYS CA C 13 59.050 0.000 . 1 . . . . . 306 CYS CA . 52465 1
759 . 1 . 1 184 184 CYS N N 15 116.567 0.229 . 1 . . . . . 306 CYS N . 52465 1
760 . 1 . 1 185 185 TYR C C 13 174.798 0.000 . 1 . . . . . 307 TYR C . 52465 1
761 . 1 . 1 185 185 TYR CA C 13 59.107 0.000 . 1 . . . . . 307 TYR CA . 52465 1
762 . 1 . 1 186 186 LYS H H 1 7.691 0.006 . 1 . . . . . 308 LYS H . 52465 1
763 . 1 . 1 186 186 LYS CA C 13 54.765 0.000 . 1 . . . . . 308 LYS CA . 52465 1
764 . 1 . 1 186 186 LYS N N 15 124.238 0.031 . 1 . . . . . 308 LYS N . 52465 1
765 . 1 . 1 189 189 GLY H H 1 8.996 0.001 . 1 . . . . . 311 GLY H . 52465 1
766 . 1 . 1 189 189 GLY C C 13 173.965 0.000 . 1 . . . . . 311 GLY C . 52465 1
767 . 1 . 1 189 189 GLY CA C 13 45.813 0.001 . 1 . . . . . 311 GLY CA . 52465 1
768 . 1 . 1 189 189 GLY N N 15 114.998 0.281 . 1 . . . . . 311 GLY N . 52465 1
769 . 1 . 1 190 190 ALA H H 1 7.419 0.003 . 1 . . . . . 312 ALA H . 52465 1
770 . 1 . 1 190 190 ALA C C 13 177.894 0.000 . 1 . . . . . 312 ALA C . 52465 1
771 . 1 . 1 190 190 ALA CA C 13 52.218 0.036 . 1 . . . . . 312 ALA CA . 52465 1
772 . 1 . 1 190 190 ALA CB C 13 21.361 0.000 . 1 . . . . . 312 ALA CB . 52465 1
773 . 1 . 1 190 190 ALA N N 15 121.845 0.242 . 1 . . . . . 312 ALA N . 52465 1
774 . 1 . 1 191 191 GLU H H 1 8.549 0.006 . 1 . . . . . 313 GLU H . 52465 1
775 . 1 . 1 191 191 GLU C C 13 175.162 0.000 . 1 . . . . . 313 GLU C . 52465 1
776 . 1 . 1 191 191 GLU CA C 13 54.685 0.016 . 1 . . . . . 313 GLU CA . 52465 1
777 . 1 . 1 191 191 GLU CB C 13 32.066 0.000 . 1 . . . . . 313 GLU CB . 52465 1
778 . 1 . 1 191 191 GLU N N 15 121.578 0.231 . 1 . . . . . 313 GLU N . 52465 1
779 . 1 . 1 192 192 VAL H H 1 8.576 0.002 . 1 . . . . . 314 VAL H . 52465 1
780 . 1 . 1 192 192 VAL C C 13 176.092 0.000 . 1 . . . . . 314 VAL C . 52465 1
781 . 1 . 1 192 192 VAL CA C 13 62.826 0.028 . 1 . . . . . 314 VAL CA . 52465 1
782 . 1 . 1 192 192 VAL N N 15 124.647 0.228 . 1 . . . . . 314 VAL N . 52465 1
783 . 1 . 1 193 193 MET H H 1 9.304 0.002 . 1 . . . . . 315 MET H . 52465 1
784 . 1 . 1 193 193 MET C C 13 174.349 0.000 . 1 . . . . . 315 MET C . 52465 1
785 . 1 . 1 193 193 MET CA C 13 53.932 0.034 . 1 . . . . . 315 MET CA . 52465 1
786 . 1 . 1 193 193 MET N N 15 126.574 0.238 . 1 . . . . . 315 MET N . 52465 1
787 . 1 . 1 194 194 ILE H H 1 9.522 0.002 . 1 . . . . . 316 ILE H . 52465 1
788 . 1 . 1 194 194 ILE HA H 1 5.836 0.000 . 1 . . . . . 316 ILE HA . 52465 1
789 . 1 . 1 194 194 ILE HB H 1 1.360 0.000 . 1 . . . . . 316 ILE HB . 52465 1
790 . 1 . 1 194 194 ILE C C 13 174.671 0.000 . 1 . . . . . 316 ILE C . 52465 1
791 . 1 . 1 194 194 ILE CA C 13 59.340 0.017 . 1 . . . . . 316 ILE CA . 52465 1
792 . 1 . 1 194 194 ILE CB C 13 44.328 0.000 . 1 . . . . . 316 ILE CB . 52465 1
793 . 1 . 1 194 194 ILE N N 15 117.577 0.228 . 1 . . . . . 316 ILE N . 52465 1
794 . 1 . 1 195 195 ARG H H 1 8.385 0.001 . 1 . . . . . 317 ARG H . 52465 1
795 . 1 . 1 195 195 ARG C C 13 175.056 0.000 . 1 . . . . . 317 ARG C . 52465 1
796 . 1 . 1 195 195 ARG CA C 13 55.624 0.027 . 1 . . . . . 317 ARG CA . 52465 1
797 . 1 . 1 195 195 ARG CB C 13 33.440 0.000 . 1 . . . . . 317 ARG CB . 52465 1
798 . 1 . 1 195 195 ARG N N 15 124.275 0.233 . 1 . . . . . 317 ARG N . 52465 1
799 . 1 . 1 196 196 TYR H H 1 9.370 0.003 . 1 . . . . . 318 TYR H . 52465 1
800 . 1 . 1 196 196 TYR C C 13 178.056 0.000 . 1 . . . . . 318 TYR C . 52465 1
801 . 1 . 1 196 196 TYR CA C 13 59.418 0.020 . 1 . . . . . 318 TYR CA . 52465 1
802 . 1 . 1 196 196 TYR N N 15 125.254 0.221 . 1 . . . . . 318 TYR N . 52465 1
803 . 1 . 1 197 197 CYS H H 1 8.984 0.001 . 1 . . . . . 319 CYS H . 52465 1
804 . 1 . 1 197 197 CYS C C 13 176.115 0.000 . 1 . . . . . 319 CYS C . 52465 1
805 . 1 . 1 197 197 CYS CA C 13 62.929 0.009 . 1 . . . . . 319 CYS CA . 52465 1
806 . 1 . 1 197 197 CYS N N 15 125.820 0.242 . 1 . . . . . 319 CYS N . 52465 1
807 . 1 . 1 198 198 ARG H H 1 9.310 0.003 . 1 . . . . . 320 ARG H . 52465 1
808 . 1 . 1 198 198 ARG C C 13 176.382 0.000 . 1 . . . . . 320 ARG C . 52465 1
809 . 1 . 1 198 198 ARG CA C 13 58.191 0.010 . 1 . . . . . 320 ARG CA . 52465 1
810 . 1 . 1 198 198 ARG CB C 13 29.160 0.000 . 1 . . . . . 320 ARG CB . 52465 1
811 . 1 . 1 198 198 ARG N N 15 117.582 0.239 . 1 . . . . . 320 ARG N . 52465 1
812 . 1 . 1 199 199 THR H H 1 7.511 0.002 . 1 . . . . . 321 THR H . 52465 1
813 . 1 . 1 199 199 THR C C 13 174.769 0.000 . 1 . . . . . 321 THR C . 52465 1
814 . 1 . 1 199 199 THR CA C 13 61.255 0.016 . 1 . . . . . 321 THR CA . 52465 1
815 . 1 . 1 199 199 THR CB C 13 69.973 0.000 . 1 . . . . . 321 THR CB . 52465 1
816 . 1 . 1 199 199 THR N N 15 107.756 0.225 . 1 . . . . . 321 THR N . 52465 1
817 . 1 . 1 200 200 TRP H H 1 7.908 0.002 . 1 . . . . . 322 TRP H . 52465 1
818 . 1 . 1 200 200 TRP HE1 H 1 9.836 0.001 . 1 . . . . . 322 TRP HE1 . 52465 1
819 . 1 . 1 200 200 TRP CA C 13 54.152 0.000 . 1 . . . . . 322 TRP CA . 52465 1
820 . 1 . 1 200 200 TRP N N 15 127.914 0.229 . 1 . . . . . 322 TRP N . 52465 1
821 . 1 . 1 200 200 TRP NE1 N 15 128.847 0.299 . 1 . . . . . 322 TRP NE1 . 52465 1
822 . 1 . 1 201 201 PRO C C 13 177.638 0.000 . 1 . . . . . 323 PRO C . 52465 1
823 . 1 . 1 201 201 PRO CA C 13 62.030 0.000 . 1 . . . . . 323 PRO CA . 52465 1
824 . 1 . 1 202 202 THR H H 1 8.381 0.002 . 1 . . . . . 324 THR H . 52465 1
825 . 1 . 1 202 202 THR HA H 1 4.058 0.000 . 1 . . . . . 324 THR HA . 52465 1
826 . 1 . 1 202 202 THR C C 13 176.233 0.000 . 1 . . . . . 324 THR C . 52465 1
827 . 1 . 1 202 202 THR CA C 13 64.864 0.047 . 1 . . . . . 324 THR CA . 52465 1
828 . 1 . 1 202 202 THR CB C 13 68.906 0.000 . 1 . . . . . 324 THR CB . 52465 1
829 . 1 . 1 202 202 THR N N 15 115.417 0.234 . 1 . . . . . 324 THR N . 52465 1
830 . 1 . 1 203 203 ASP H H 1 8.119 0.001 . 1 . . . . . 325 ASP H . 52465 1
831 . 1 . 1 203 203 ASP C C 13 176.615 0.000 . 1 . . . . . 325 ASP C . 52465 1
832 . 1 . 1 203 203 ASP CA C 13 53.360 0.011 . 1 . . . . . 325 ASP CA . 52465 1
833 . 1 . 1 203 203 ASP CB C 13 39.681 0.000 . 1 . . . . . 325 ASP CB . 52465 1
834 . 1 . 1 203 203 ASP N N 15 119.043 0.212 . 1 . . . . . 325 ASP N . 52465 1
835 . 1 . 1 204 204 GLY H H 1 7.608 0.001 . 1 . . . . . 326 GLY H . 52465 1
836 . 1 . 1 204 204 GLY C C 13 177.285 0.000 . 1 . . . . . 326 GLY C . 52465 1
837 . 1 . 1 204 204 GLY CA C 13 48.347 0.007 . 1 . . . . . 326 GLY CA . 52465 1
838 . 1 . 1 204 204 GLY N N 15 106.354 0.225 . 1 . . . . . 326 GLY N . 52465 1
839 . 1 . 1 205 205 VAL H H 1 8.735 0.001 . 1 . . . . . 327 VAL H . 52465 1
840 . 1 . 1 205 205 VAL C C 13 176.792 0.000 . 1 . . . . . 327 VAL C . 52465 1
841 . 1 . 1 205 205 VAL CA C 13 67.390 0.009 . 1 . . . . . 327 VAL CA . 52465 1
842 . 1 . 1 205 205 VAL CB C 13 30.869 0.000 . 1 . . . . . 327 VAL CB . 52465 1
843 . 1 . 1 205 205 VAL N N 15 123.375 0.235 . 1 . . . . . 327 VAL N . 52465 1
844 . 1 . 1 206 206 LYS H H 1 8.073 0.002 . 1 . . . . . 328 LYS H . 52465 1
845 . 1 . 1 206 206 LYS C C 13 179.894 0.000 . 1 . . . . . 328 LYS C . 52465 1
846 . 1 . 1 206 206 LYS CA C 13 60.038 0.045 . 1 . . . . . 328 LYS CA . 52465 1
847 . 1 . 1 206 206 LYS CB C 13 32.232 0.000 . 1 . . . . . 328 LYS CB . 52465 1
848 . 1 . 1 206 206 LYS N N 15 121.587 0.222 . 1 . . . . . 328 LYS N . 52465 1
849 . 1 . 1 207 207 GLU H H 1 8.409 0.002 . 1 . . . . . 329 GLU H . 52465 1
850 . 1 . 1 207 207 GLU C C 13 178.745 0.000 . 1 . . . . . 329 GLU C . 52465 1
851 . 1 . 1 207 207 GLU CA C 13 59.192 0.003 . 1 . . . . . 329 GLU CA . 52465 1
852 . 1 . 1 207 207 GLU CB C 13 29.458 0.000 . 1 . . . . . 329 GLU CB . 52465 1
853 . 1 . 1 207 207 GLU N N 15 118.490 0.231 . 1 . . . . . 329 GLU N . 52465 1
854 . 1 . 1 208 208 ALA H H 1 7.743 0.001 . 1 . . . . . 330 ALA H . 52465 1
855 . 1 . 1 208 208 ALA HA H 1 4.043 0.000 . 1 . . . . . 330 ALA HA . 52465 1
856 . 1 . 1 208 208 ALA C C 13 181.308 0.000 . 1 . . . . . 330 ALA C . 52465 1
857 . 1 . 1 208 208 ALA CA C 13 55.269 0.030 . 1 . . . . . 330 ALA CA . 52465 1
858 . 1 . 1 208 208 ALA CB C 13 18.393 0.000 . 1 . . . . . 330 ALA CB . 52465 1
859 . 1 . 1 208 208 ALA N N 15 121.273 0.226 . 1 . . . . . 330 ALA N . 52465 1
860 . 1 . 1 209 209 LEU H H 1 8.990 0.003 . 1 . . . . . 331 LEU H . 52465 1
861 . 1 . 1 209 209 LEU C C 13 178.786 0.000 . 1 . . . . . 331 LEU C . 52465 1
862 . 1 . 1 209 209 LEU CA C 13 57.937 0.005 . 1 . . . . . 331 LEU CA . 52465 1
863 . 1 . 1 209 209 LEU CB C 13 41.711 0.000 . 1 . . . . . 331 LEU CB . 52465 1
864 . 1 . 1 209 209 LEU N N 15 121.480 0.222 . 1 . . . . . 331 LEU N . 52465 1
865 . 1 . 1 210 210 ALA H H 1 7.734 0.002 . 1 . . . . . 332 ALA H . 52465 1
866 . 1 . 1 210 210 ALA C C 13 178.602 0.000 . 1 . . . . . 332 ALA C . 52465 1
867 . 1 . 1 210 210 ALA CA C 13 53.954 0.020 . 1 . . . . . 332 ALA CA . 52465 1
868 . 1 . 1 210 210 ALA CB C 13 18.048 0.000 . 1 . . . . . 332 ALA CB . 52465 1
869 . 1 . 1 210 210 ALA N N 15 119.682 0.225 . 1 . . . . . 332 ALA N . 52465 1
870 . 1 . 1 211 211 ARG H H 1 7.104 0.002 . 1 . . . . . 333 ARG H . 52465 1
871 . 1 . 1 211 211 ARG C C 13 176.241 0.000 . 1 . . . . . 333 ARG C . 52465 1
872 . 1 . 1 211 211 ARG CA C 13 56.277 0.017 . 1 . . . . . 333 ARG CA . 52465 1
873 . 1 . 1 211 211 ARG CB C 13 30.901 0.000 . 1 . . . . . 333 ARG CB . 52465 1
874 . 1 . 1 211 211 ARG N N 15 113.932 0.225 . 1 . . . . . 333 ARG N . 52465 1
875 . 1 . 1 212 212 VAL H H 1 7.678 0.001 . 1 . . . . . 334 VAL H . 52465 1
876 . 1 . 1 212 212 VAL C C 13 175.535 0.000 . 1 . . . . . 334 VAL C . 52465 1
877 . 1 . 1 212 212 VAL CA C 13 61.519 0.011 . 1 . . . . . 334 VAL CA . 52465 1
878 . 1 . 1 212 212 VAL CB C 13 30.388 0.000 . 1 . . . . . 334 VAL CB . 52465 1
879 . 1 . 1 212 212 VAL N N 15 122.128 0.217 . 1 . . . . . 334 VAL N . 52465 1
880 . 1 . 1 213 213 GLN H H 1 8.398 0.003 . 1 . . . . . 335 GLN H . 52465 1
881 . 1 . 1 213 213 GLN C C 13 177.040 0.000 . 1 . . . . . 335 GLN C . 52465 1
882 . 1 . 1 213 213 GLN CA C 13 57.297 0.016 . 1 . . . . . 335 GLN CA . 52465 1
883 . 1 . 1 213 213 GLN CB C 13 29.288 0.000 . 1 . . . . . 335 GLN CB . 52465 1
884 . 1 . 1 213 213 GLN N N 15 125.040 0.232 . 1 . . . . . 335 GLN N . 52465 1
885 . 1 . 1 214 214 LYS H H 1 8.808 0.001 . 1 . . . . . 336 LYS H . 52465 1
886 . 1 . 1 214 214 LYS C C 13 174.509 0.000 . 1 . . . . . 336 LYS C . 52465 1
887 . 1 . 1 214 214 LYS CA C 13 58.598 0.033 . 1 . . . . . 336 LYS CA . 52465 1
888 . 1 . 1 214 214 LYS CB C 13 31.476 0.000 . 1 . . . . . 336 LYS CB . 52465 1
889 . 1 . 1 214 214 LYS N N 15 112.510 0.220 . 1 . . . . . 336 LYS N . 52465 1
890 . 1 . 1 215 215 VAL H H 1 7.344 0.002 . 1 . . . . . 337 VAL H . 52465 1
891 . 1 . 1 215 215 VAL C C 13 175.767 0.000 . 1 . . . . . 337 VAL C . 52465 1
892 . 1 . 1 215 215 VAL CA C 13 61.264 0.060 . 1 . . . . . 337 VAL CA . 52465 1
893 . 1 . 1 215 215 VAL CB C 13 35.144 0.000 . 1 . . . . . 337 VAL CB . 52465 1
894 . 1 . 1 215 215 VAL N N 15 117.124 0.223 . 1 . . . . . 337 VAL N . 52465 1
895 . 1 . 1 216 216 ILE H H 1 7.614 0.004 . 1 . . . . . 338 ILE H . 52465 1
896 . 1 . 1 216 216 ILE C C 13 174.349 0.000 . 1 . . . . . 338 ILE C . 52465 1
897 . 1 . 1 216 216 ILE CA C 13 59.279 0.002 . 1 . . . . . 338 ILE CA . 52465 1
898 . 1 . 1 216 216 ILE CB C 13 41.693 0.000 . 1 . . . . . 338 ILE CB . 52465 1
899 . 1 . 1 216 216 ILE N N 15 122.006 0.218 . 1 . . . . . 338 ILE N . 52465 1
900 . 1 . 1 217 217 VAL H H 1 8.996 0.001 . 1 . . . . . 339 VAL H . 52465 1
901 . 1 . 1 217 217 VAL C C 13 175.866 0.000 . 1 . . . . . 339 VAL C . 52465 1
902 . 1 . 1 217 217 VAL CA C 13 61.361 0.002 . 1 . . . . . 339 VAL CA . 52465 1
903 . 1 . 1 217 217 VAL CB C 13 32.361 0.000 . 1 . . . . . 339 VAL CB . 52465 1
904 . 1 . 1 217 217 VAL N N 15 125.419 0.215 . 1 . . . . . 339 VAL N . 52465 1
905 . 1 . 1 218 218 SER H H 1 9.083 0.001 . 1 . . . . . 340 SER H . 52465 1
906 . 1 . 1 218 218 SER C C 13 174.621 0.000 . 1 . . . . . 340 SER C . 52465 1
907 . 1 . 1 218 218 SER CA C 13 57.100 0.003 . 1 . . . . . 340 SER CA . 52465 1
908 . 1 . 1 218 218 SER CB C 13 63.961 0.000 . 1 . . . . . 340 SER CB . 52465 1
909 . 1 . 1 218 218 SER N N 15 124.395 0.222 . 1 . . . . . 340 SER N . 52465 1
910 . 1 . 1 219 219 GLY H H 1 8.689 0.001 . 1 . . . . . 341 GLY H . 52465 1
911 . 1 . 1 219 219 GLY C C 13 173.212 0.000 . 1 . . . . . 341 GLY C . 52465 1
912 . 1 . 1 219 219 GLY CA C 13 44.480 0.003 . 1 . . . . . 341 GLY CA . 52465 1
913 . 1 . 1 219 219 GLY N N 15 114.863 0.223 . 1 . . . . . 341 GLY N . 52465 1
914 . 1 . 1 220 220 HIS H H 1 8.619 0.001 . 1 . . . . . 342 HIS H . 52465 1
915 . 1 . 1 220 220 HIS C C 13 175.998 0.000 . 1 . . . . . 342 HIS C . 52465 1
916 . 1 . 1 220 220 HIS CA C 13 57.197 0.022 . 1 . . . . . 342 HIS CA . 52465 1
917 . 1 . 1 220 220 HIS N N 15 121.350 0.243 . 1 . . . . . 342 HIS N . 52465 1
918 . 1 . 1 221 221 VAL H H 1 8.414 0.002 . 1 . . . . . 343 VAL H . 52465 1
919 . 1 . 1 221 221 VAL C C 13 173.779 0.000 . 1 . . . . . 343 VAL C . 52465 1
920 . 1 . 1 221 221 VAL CA C 13 61.339 0.000 . 1 . . . . . 343 VAL CA . 52465 1
921 . 1 . 1 221 221 VAL CB C 13 28.771 0.000 . 1 . . . . . 343 VAL CB . 52465 1
922 . 1 . 1 221 221 VAL N N 15 129.624 0.230 . 1 . . . . . 343 VAL N . 52465 1
923 . 1 . 1 222 222 GLY H H 1 6.761 0.007 . 1 . . . . . 344 GLY H . 52465 1
924 . 1 . 1 222 222 GLY CA C 13 43.688 0.000 . 1 . . . . . 344 GLY CA . 52465 1
925 . 1 . 1 222 222 GLY N N 15 111.353 0.187 . 1 . . . . . 344 GLY N . 52465 1
926 . 1 . 1 225 225 ASP C C 13 174.466 0.000 . 1 . . . . . 347 ASP C . 52465 1
927 . 1 . 1 226 226 ALA H H 1 7.870 0.002 . 1 . . . . . 348 ALA H . 52465 1
928 . 1 . 1 226 226 ALA CA C 13 53.725 0.000 . 1 . . . . . 348 ALA CA . 52465 1
929 . 1 . 1 226 226 ALA N N 15 127.269 0.233 . 1 . . . . . 348 ALA N . 52465 1
stop_
save_