data_18379 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structures of the IIA(Chitobiose)-HPr complex of the N,N'-Diacetylchitobiose Branch of the Escherichia coli Phosphotransferase System ; _BMRB_accession_number 18379 _BMRB_flat_file_name bmr18379.str _Entry_type original _Submission_date 2012-04-06 _Accession_date 2012-04-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; SegID A,B,C is IIAChb and D is HPR. IIAChb in the coordinate and chemical shift table files are from mutant delta13/D92L. The 1st residue in the shift table and coordinates is residue 14 on the basis of wt IIA. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung Young-Sang . . 2 Cai Mengli . . 3 Clore Marius . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 854 "13C chemical shifts" 689 "15N chemical shifts" 181 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 update BMRB 'update entry citation' 2012-06-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the IIAChitobiose-HPr complex of the N,N'-diacetylchitobiose branch of the Escherichia coli phosphotransferase system.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22593574 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung Young-Sang . . 2 Cai Mengli . . 3 Clore 'G. Marius' . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 28 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23819 _Page_last 23829 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'IIA(chb)-HPr complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IIAChb, 1' $entity_1 'IIAChb, 2' $entity_1 'IIAChb, 3' $entity_1 HPR $entity_2 'PHEOPHYTIN A' $entity_PHO 4-TRIFLUOROMETHYLANILINE $entity_ANI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11256.266 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; AEELEEVVMGLIINSGQARS LAYAALKQAKQGDFAAAKAM MDQSRMALNEAHLVQTKLIE GDAGEGKMKVSLVLVHAQLH LMTSMLARELITELIELHEK LKA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 GLU 4 LEU 5 GLU 6 GLU 7 VAL 8 VAL 9 MET 10 GLY 11 LEU 12 ILE 13 ILE 14 ASN 15 SER 16 GLY 17 GLN 18 ALA 19 ARG 20 SER 21 LEU 22 ALA 23 TYR 24 ALA 25 ALA 26 LEU 27 LYS 28 GLN 29 ALA 30 LYS 31 GLN 32 GLY 33 ASP 34 PHE 35 ALA 36 ALA 37 ALA 38 LYS 39 ALA 40 MET 41 MET 42 ASP 43 GLN 44 SER 45 ARG 46 MET 47 ALA 48 LEU 49 ASN 50 GLU 51 ALA 52 HIS 53 LEU 54 VAL 55 GLN 56 THR 57 LYS 58 LEU 59 ILE 60 GLU 61 GLY 62 ASP 63 ALA 64 GLY 65 GLU 66 GLY 67 LYS 68 MET 69 LYS 70 VAL 71 SER 72 LEU 73 VAL 74 LEU 75 VAL 76 HIS 77 ALA 78 GLN 79 LEU 80 HIS 81 LEU 82 MET 83 THR 84 SER 85 MET 86 LEU 87 ALA 88 ARG 89 GLU 90 LEU 91 ILE 92 THR 93 GLU 94 LEU 95 ILE 96 GLU 97 LEU 98 HIS 99 GLU 100 LYS 101 LEU 102 LYS 103 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17274 EII-A(CHITOBIOSE) 100.00 103 99.03 99.03 2.82e-62 PDB 1WCR "Trimeric Structure Of The Enzyme Iia From Escherichia Coli Phosphotransferase System Specific For N,N'- Diacetylchitobiose" 100.00 103 100.00 100.00 1.98e-63 PDB 2LRK "Solution Structures Of The Iia(Chitobiose)-Hpr Complex Of The N,N'- Diacetylchitobiose" 100.00 103 99.03 99.03 2.82e-62 PDB 2LRL "Solution Structures Of The Iia(Chitobiose)-Hpr Complex Of The N,N'- Diacetylchitobiose Branch Of The Escherichia Coli Phosphotr" 100.00 103 100.00 100.00 1.98e-63 PDB 2WWV "Nmr Structure Of The Iiachitobiose-Iibchitobiose Complex Of The N,N'-Diacetylchitoboise Brance Of The E. Coli Phosphotransferas" 100.00 103 99.03 99.03 2.82e-62 PDB 2WY2 "Nmr Structure Of The Iiachitobiose-Iibchitobiose Phosphoryl Transition State Complex Of The N,N'-Diacetylchitoboise Brance Of T" 100.00 103 100.00 100.00 1.98e-63 DBJ BAA15517 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli str. K12 substr. W3110]" 100.00 116 99.03 99.03 2.85e-62 DBJ BAB35865 "PEP-dependent phosphotransferase enzyme III for cellobiose [Escherichia coli O157:H7 str. Sakai]" 100.00 116 99.03 99.03 2.85e-62 DBJ BAG77430 "PTS system cellobiose-specific IIA component [Escherichia coli SE11]" 100.00 116 99.03 99.03 2.85e-62 DBJ BAI25752 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli O26:H11 str. 11368]" 100.00 116 98.06 98.06 5.39e-61 DBJ BAI30730 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli O103:H2 str. 12009]" 100.00 116 99.03 99.03 2.85e-62 EMBL CAA37071 "unnamed protein product [Escherichia coli]" 100.00 116 97.09 98.06 6.64e-61 EMBL CAP76230 "N,N'-diacetylchitobiose-specific phosphotransferase [Escherichia coli LF82]" 100.00 116 99.03 99.03 2.85e-62 EMBL CAQ32210 "chbA, subunit of EIIChb [Escherichia coli BL21(DE3)]" 100.00 116 99.03 99.03 2.85e-62 EMBL CAQ98653 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli IAI1]" 100.00 116 99.03 99.03 2.85e-62 EMBL CAR03096 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli S88]" 100.00 116 98.06 98.06 8.28e-62 GB AAA23551 "PTS enzyme III cel [Escherichia coli]" 99.03 116 99.02 99.02 1.11e-61 GB AAA23552 "PTS enzyme III cel [Escherichia coli]" 100.00 116 99.03 99.03 2.85e-62 GB AAA23553 "PTS enzyme III cel [Escherichia coli]" 100.00 116 99.03 99.03 2.85e-62 GB AAA23554 "PTS enzyme III cel [Escherichia coli]" 100.00 116 99.03 99.03 2.85e-62 GB AAA23555 "PTS enzyme III cel [Escherichia coli]" 100.00 116 99.03 99.03 2.85e-62 REF NP_310469 "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIA [Escherichia coli O157:H7 str. Sakai]" 100.00 116 99.03 99.03 2.85e-62 REF NP_416250 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli str. K-12 substr. MG1655]" 100.00 116 99.03 99.03 2.85e-62 REF NP_707375 "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIA [Shigella flexneri 2a str. 301]" 100.00 116 99.03 99.03 2.85e-62 REF WP_000522898 "PTS N'-diacetylchitobiose transporter subunit IIA [Shigella flexneri]" 92.23 95 98.95 98.95 6.36e-57 REF WP_000968907 "PTS N'-diacetylchitobiose transporter subunit IIA [Escherichia coli]" 100.00 116 99.03 99.03 3.14e-62 SP P69791 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 99.03 99.03 2.85e-62 SP P69792 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 99.03 99.03 2.85e-62 SP P69793 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 99.03 99.03 2.85e-62 SP P69794 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 99.03 99.03 2.85e-62 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 9129.425 _Mol_thiol_state . _Details . _Residue_count 85 _Mol_residue_sequence ; MFQQEVTITAPNGLHTRPAA QFVKEAKGFTSEITVTSNGK SASAKSLFKLQTLGLTQGTV VTISAEGEDEQKAVEHLVKL MAELE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 301 MET 2 302 PHE 3 303 GLN 4 304 GLN 5 305 GLU 6 306 VAL 7 307 THR 8 308 ILE 9 309 THR 10 310 ALA 11 311 PRO 12 312 ASN 13 313 GLY 14 314 LEU 15 315 HIS 16 316 THR 17 317 ARG 18 318 PRO 19 319 ALA 20 320 ALA 21 321 GLN 22 322 PHE 23 323 VAL 24 324 LYS 25 325 GLU 26 326 ALA 27 327 LYS 28 328 GLY 29 329 PHE 30 330 THR 31 331 SER 32 332 GLU 33 333 ILE 34 334 THR 35 335 VAL 36 336 THR 37 337 SER 38 338 ASN 39 339 GLY 40 340 LYS 41 341 SER 42 342 ALA 43 343 SER 44 344 ALA 45 345 LYS 46 346 SER 47 347 LEU 48 348 PHE 49 349 LYS 50 350 LEU 51 351 GLN 52 352 THR 53 353 LEU 54 354 GLY 55 355 LEU 56 356 THR 57 357 GLN 58 358 GLY 59 359 THR 60 360 VAL 61 361 VAL 62 362 THR 63 363 ILE 64 364 SER 65 365 ALA 66 366 GLU 67 367 GLY 68 368 GLU 69 369 ASP 70 370 GLU 71 371 GLN 72 372 LYS 73 373 ALA 74 374 VAL 75 375 GLU 76 376 HIS 77 377 LEU 78 378 VAL 79 379 LYS 80 380 LEU 81 381 MET 82 382 ALA 83 383 GLU 84 384 LEU 85 385 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17095 HPr 100.00 85 100.00 100.00 5.05e-52 BMRB 17274 HPr 100.00 85 97.65 97.65 1.81e-49 BMRB 2060 "phosphocarrier protein HPr" 100.00 85 100.00 100.00 5.05e-52 BMRB 2371 "phosphocarrier protein HPr" 100.00 85 100.00 100.00 5.05e-52 BMRB 29 "phosphocarrier protein HPr" 100.00 85 100.00 100.00 5.05e-52 BMRB 4264 HPr 100.00 85 100.00 100.00 5.05e-52 PDB 1CM2 "Structure Of His15asp Hpr After Hydrolysis Of Ringed Species." 100.00 85 98.82 98.82 9.25e-51 PDB 1CM3 "His15asp Hpr From E. Coli" 100.00 85 98.82 98.82 9.25e-51 PDB 1GGR "Complex Of Enzyme Iiaglc And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli Nmr, Restrained Regulari" 100.00 85 100.00 100.00 5.05e-52 PDB 1HDN "The High-Resolution Structure Of The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli Determined By Restra" 100.00 85 100.00 100.00 5.05e-52 PDB 1J6T "Complex Of Enzyme Iiamtl And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli Nmr, Restrained Regulari" 100.00 85 100.00 100.00 5.05e-52 PDB 1OPD "Histidine-Containing Protein (Hpr), Mutant With Ser 46 Replaced By Asp (S46d)" 100.00 85 97.65 98.82 9.77e-51 PDB 1PFH "The Phosphorylated Form Of The Histidine-Containing Phosphocarrier Protein Hpr" 100.00 85 98.82 98.82 1.27e-50 PDB 1POH "The 2.0 Angstroms Resolution Structure Of Escherichia Coli Histidine-containing Phosphocarrier Protein Hpr: A Redetermination" 100.00 85 100.00 100.00 5.05e-52 PDB 1VRC "Complex Of Enzyme Iiamannose And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli Nmr, Restrained Regu" 100.00 85 100.00 100.00 5.05e-52 PDB 2JEL "Jel42 FabHPR COMPLEX" 100.00 85 100.00 100.00 5.05e-52 PDB 2LRK "Solution Structures Of The Iia(Chitobiose)-Hpr Complex Of The N,N'- Diacetylchitobiose" 100.00 85 100.00 100.00 5.05e-52 PDB 2LRL "Solution Structures Of The Iia(Chitobiose)-Hpr Complex Of The N,N'- Diacetylchitobiose Branch Of The Escherichia Coli Phosphotr" 100.00 85 100.00 100.00 5.05e-52 PDB 2XDF "Solution Structure Of The Enzyme I Dimer Complexed With Hpr Using Residual Dipolar Couplings And Small Angle X-Ray Scattering" 100.00 85 100.00 100.00 5.05e-52 PDB 3CCD "1.0 A Structure Of Post-Succinimide His15asp Hpr" 100.00 85 97.65 98.82 3.77e-50 PDB 3EZA "Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli " 100.00 85 100.00 100.00 5.05e-52 PDB 3EZB "Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli" 100.00 85 100.00 100.00 5.05e-52 PDB 3EZE "Complex Of The Amino Terminal Domain Of Enzyme I And The Histidine-Containing Phosphocarrier Protein Hpr From Escherichia Coli " 100.00 85 100.00 100.00 5.05e-52 DBJ BAA16289 "phosphohistidinoprotein-hexose phosphotransferase component of PTS system (Hpr) [Escherichia coli str. K-12 substr. W3110]" 100.00 85 100.00 100.00 5.05e-52 DBJ BAB36710 "PTS system protein HPr [Escherichia coli O157:H7 str. Sakai]" 100.00 85 100.00 100.00 5.05e-52 DBJ BAB92987 "HPr of PTS system [Serratia marcescens]" 100.00 85 98.82 100.00 1.29e-51 DBJ BAG78230 "phosphocarrier protein HPr [Escherichia coli SE11]" 100.00 85 100.00 100.00 5.05e-52 DBJ BAH64556 "PTS family phosphohistidinoprotein-hexose phosphotransferase [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 85 98.82 100.00 1.47e-51 EMBL CAA32865 "unnamed protein product [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 85 100.00 100.00 5.05e-52 EMBL CAA35818 "unnamed protein product [Klebsiella pneumoniae]" 100.00 85 98.82 100.00 1.47e-51 EMBL CAD07663 "phosphocarrier protein HPr [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 85 100.00 100.00 5.05e-52 EMBL CAG73805 "PTS system phosphocarrier protein [Pectobacterium atrosepticum SCRI1043]" 100.00 85 97.65 100.00 4.36e-51 EMBL CAH21953 "PTS system, phosphocarrier protein [Yersinia pseudotuberculosis IP 32953]" 100.00 85 97.65 100.00 6.74e-51 GB AAA23655 "ptsH protein [Escherichia coli]" 100.00 85 100.00 100.00 5.05e-52 GB AAA24384 "HPr protein (EC 2.7.1.68) [Escherichia coli]" 100.00 85 100.00 100.00 5.05e-52 GB AAA24438 "histidine-containing protein [Escherichia coli]" 100.00 85 100.00 100.00 5.05e-52 GB AAA24440 "HPr [Escherichia coli]" 100.00 85 100.00 100.00 5.05e-52 GB AAA27052 "ptsH protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 85 100.00 100.00 5.05e-52 PIR AE0810 "phosphocarrier protein HPr [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 85 100.00 100.00 5.05e-52 PRF 1107231B "protein,His containing" 100.00 85 100.00 100.00 5.05e-52 REF NP_288977 "PTS system phosphohistidinoprotein-hexose phosphotransferase Hpr [Escherichia coli O157:H7 str. EDL933]" 100.00 85 100.00 100.00 5.05e-52 REF NP_311314 "PTS system phosphohistidinoprotein-hexose phosphotransferase Hpr [Escherichia coli O157:H7 str. Sakai]" 100.00 85 100.00 100.00 5.05e-52 REF NP_416910 "phosphohistidinoprotein-hexose phosphotransferase component of PTS system (Hpr) [Escherichia coli str. K-12 substr. MG1655]" 100.00 85 100.00 100.00 5.05e-52 REF NP_456968 "phosphocarrier protein HPr [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 85 100.00 100.00 5.05e-52 REF NP_461366 "PTS system phosphohistidinoprotein-hexose phosphotransferase Hpr [Salmonella enterica subsp. enterica serovar Typhimurium str. " 100.00 85 100.00 100.00 5.05e-52 SP P0AA04 "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein [Escherichia coli K-12]" 100.00 85 100.00 100.00 5.05e-52 SP P0AA05 "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein [Escherichia coli CFT073]" 100.00 85 100.00 100.00 5.05e-52 SP P0AA06 "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein [Escherichia coli O157:H7]" 100.00 85 100.00 100.00 5.05e-52 SP P0AA07 "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein [Salmonella enterica subsp. enterica serov" 100.00 85 100.00 100.00 5.05e-52 SP P0AA08 "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein [Salmonella enterica subsp. enterica serov" 100.00 85 100.00 100.00 5.05e-52 stop_ save_ ############# # Ligands # ############# save_PHO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PHO (PHEOPHYTIN A)" _BMRB_code PHO _PDB_code PHO _Molecular_mass 871.200 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? OBD OBD O . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? CED CED C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? H2A H2A H . 0 . ? H3A H3A H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? HNB HNB H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC1 HAC1 H . 0 . ? HAC2 HAC2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HND HND H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HBD HBD H . 0 . ? HED1 HED1 H . 0 . ? HED2 HED2 H . 0 . ? HED3 HED3 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H2 H2 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H8 H8 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H13 H13 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H18 H18 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA CBD ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? DOUB NA C4A ? ? SING C1A C2A ? ? SING C2A C3A ? ? SING C2A CAA ? ? SING C2A H2A ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING C3A H3A ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A C1 ? ? SING NB C1B ? ? SING NB C4B ? ? SING NB HNB ? ? SING C1B C2B ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? DOUB NC C1C ? ? SING NC C4C ? ? SING C1C C2C ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC1 ? ? SING CAC HAC2 ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? SING ND HND ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? DOUB CAD OBD ? ? SING CAD CBD ? ? SING CBD CGD ? ? SING CBD HBD ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D CED ? ? SING CED HED1 ? ? SING CED HED2 ? ? SING CED HED3 ? ? SING C1 C2 ? ? SING C1 H11 ? ? SING C1 H12 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C4 H43 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 C10 ? ? SING C8 H8 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 C15 ? ? SING C13 H13 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C18 H18 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_ANI _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ANI (4-(trifluoromethyl)aniline)" _BMRB_code ANI _PDB_code ANI _Molecular_mass 161.124 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N C1 ? ? SING N HN1 ? ? SING N HN2 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 C7 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C7 F1 ? ? SING C7 F2 ? ? SING C7 F3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'E. coli' 562 Bacteria . Escherichia coli $entity_2 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pet11 $entity_2 'recombinant technology' . Escherichia coli . pet11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_PHO 1.0 mM 'natural abundance' $entity_ANI 1.0 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Garrett . . 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_c13-c12_edited/filted_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'c13-c12 edited/filted NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 7.4 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl carbons' ppm 0 external indirect . . . 0.101 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_IIAChb_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'IIAChb, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLU HA H 4.388 . 1 2 2 2 GLU HB2 H 1.940 . 1 3 2 2 GLU HB3 H 2.110 . 1 4 2 2 GLU HG2 H 2.282 . 1 5 2 2 GLU HG3 H 2.282 . 1 6 2 2 GLU C C 176.335 . 1 7 2 2 GLU CA C 56.591 . 1 8 2 2 GLU CB C 30.439 . 1 9 2 2 GLU CG C 36.457 . 1 10 3 3 GLU H H 8.765 . 1 11 3 3 GLU HA H 4.356 . 1 12 3 3 GLU HB2 H 1.940 . 1 13 3 3 GLU HB3 H 2.110 . 1 14 3 3 GLU HG2 H 2.280 . 1 15 3 3 GLU HG3 H 2.340 . 1 16 3 3 GLU C C 177.487 . 1 17 3 3 GLU CA C 56.653 . 1 18 3 3 GLU CB C 29.394 . 1 19 3 3 GLU CG C 36.320 . 1 20 3 3 GLU N N 122.694 . 1 21 4 4 LEU H H 8.578 . 1 22 4 4 LEU HA H 4.170 . 1 23 4 4 LEU HB2 H 1.640 . 1 24 4 4 LEU HB3 H 1.775 . 1 25 4 4 LEU HG H 1.650 . 1 26 4 4 LEU HD1 H 0.919 . 1 27 4 4 LEU HD2 H 0.952 . 1 28 4 4 LEU C C 178.124 . 1 29 4 4 LEU CA C 57.097 . 1 30 4 4 LEU CB C 40.973 . 1 31 4 4 LEU CG C 27.242 . 1 32 4 4 LEU CD1 C 24.947 . 1 33 4 4 LEU CD2 C 24.668 . 1 34 4 4 LEU N N 122.722 . 1 35 5 5 GLU H H 8.686 . 1 36 5 5 GLU HA H 3.902 . 1 37 5 5 GLU HB2 H 2.125 . 1 38 5 5 GLU HB3 H 2.125 . 1 39 5 5 GLU HG2 H 2.338 . 1 40 5 5 GLU HG3 H 2.367 . 1 41 5 5 GLU C C 178.429 . 1 42 5 5 GLU CA C 59.362 . 1 43 5 5 GLU CB C 28.900 . 1 44 5 5 GLU CG C 37.217 . 1 45 5 5 GLU N N 117.541 . 1 46 6 6 GLU H H 7.832 . 1 47 6 6 GLU HA H 4.123 . 1 48 6 6 GLU HB2 H 2.150 . 1 49 6 6 GLU HB3 H 2.150 . 1 50 6 6 GLU HG2 H 2.365 . 1 51 6 6 GLU HG3 H 2.365 . 1 52 6 6 GLU C C 179.386 . 1 53 6 6 GLU CA C 58.745 . 1 54 6 6 GLU CB C 28.706 . 1 55 6 6 GLU CG C 36.215 . 1 56 6 6 GLU N N 118.541 . 1 57 7 7 VAL H H 7.942 . 1 58 7 7 VAL HA H 3.810 . 1 59 7 7 VAL HB H 2.245 . 1 60 7 7 VAL HG1 H 0.906 . 1 61 7 7 VAL HG2 H 1.043 . 1 62 7 7 VAL C C 179.145 . 1 63 7 7 VAL CA C 65.345 . 1 64 7 7 VAL CB C 31.327 . 1 65 7 7 VAL CG1 C 22.077 . 1 66 7 7 VAL CG2 C 22.256 . 1 67 7 7 VAL N N 121.021 . 1 68 8 8 VAL H H 8.273 . 1 69 8 8 VAL HA H 3.635 . 1 70 8 8 VAL HB H 2.140 . 1 71 8 8 VAL HG1 H 0.982 . 1 72 8 8 VAL HG2 H 1.029 . 1 73 8 8 VAL C C 177.379 . 1 74 8 8 VAL CA C 65.908 . 1 75 8 8 VAL CB C 31.041 . 1 76 8 8 VAL CG1 C 21.160 . 1 77 8 8 VAL CG2 C 23.632 . 1 78 8 8 VAL N N 119.581 . 1 79 9 9 MET H H 8.001 . 1 80 9 9 MET HA H 4.228 . 1 81 9 9 MET HB2 H 2.183 . 1 82 9 9 MET HB3 H 2.183 . 1 83 9 9 MET HG2 H 2.680 . 1 84 9 9 MET HG3 H 2.680 . 1 85 9 9 MET C C 178.706 . 1 86 9 9 MET CA C 57.831 . 1 87 9 9 MET CB C 27.945 . 1 88 9 9 MET CG C 32.032 . 1 89 9 9 MET N N 119.636 . 1 90 10 10 GLY H H 7.764 . 1 91 10 10 GLY C C 176.040 . 1 92 10 10 GLY CA C 46.855 . 1 93 10 10 GLY N N 105.487 . 1 94 11 11 LEU H H 7.581 . 1 95 11 11 LEU HA H 4.170 . 1 96 11 11 LEU HB2 H 1.910 . 1 97 11 11 LEU HB3 H 1.970 . 1 98 11 11 LEU HG H 1.914 . 1 99 11 11 LEU HD1 H 0.913 . 1 100 11 11 LEU HD2 H 0.928 . 1 101 11 11 LEU C C 176.217 . 1 102 11 11 LEU CA C 58.540 . 1 103 11 11 LEU CB C 41.042 . 1 104 11 11 LEU CD1 C 27.596 . 1 105 11 11 LEU CD2 C 24.712 . 1 106 11 11 LEU N N 123.651 . 1 107 12 12 ILE H H 8.311 . 1 108 12 12 ILE HA H 3.755 . 1 109 12 12 ILE HB H 1.940 . 1 110 12 12 ILE HD1 H 0.554 . 1 111 12 12 ILE C C 179.368 . 1 112 12 12 ILE CA C 66.074 . 1 113 12 12 ILE CB C 36.703 . 1 114 12 12 ILE CG1 C 28.957 . 1 115 12 12 ILE CG2 C 15.492 . 1 116 12 12 ILE CD1 C 13.363 . 1 117 12 12 ILE N N 124.386 . 1 118 13 13 ILE H H 8.551 . 1 119 13 13 ILE HA H 3.795 . 1 120 13 13 ILE HB H 1.983 . 1 121 13 13 ILE HD1 H 0.805 . 1 122 13 13 ILE C C 179.701 . 1 123 13 13 ILE CA C 64.449 . 1 124 13 13 ILE CB C 36.734 . 1 125 13 13 ILE CG1 C 28.452 . 1 126 13 13 ILE CG2 C 16.532 . 1 127 13 13 ILE CD1 C 12.482 . 1 128 13 13 ILE N N 122.710 . 1 129 14 14 ASN H H 8.407 . 1 130 14 14 ASN HA H 4.608 . 1 131 14 14 ASN HB2 H 2.785 . 1 132 14 14 ASN HB3 H 3.000 . 1 133 14 14 ASN C C 178.143 . 1 134 14 14 ASN CA C 56.444 . 1 135 14 14 ASN CB C 37.827 . 1 136 14 14 ASN N N 119.428 . 1 137 15 15 SER H H 8.647 . 1 138 15 15 SER C C 177.346 . 1 139 15 15 SER CA C 62.648 . 1 140 15 15 SER CB C 62.786 . 1 141 15 15 SER N N 116.754 . 1 142 16 16 GLY H H 8.374 . 1 143 16 16 GLY C C 176.804 . 1 144 16 16 GLY CA C 46.937 . 1 145 16 16 GLY N N 112.458 . 1 146 17 17 GLN H H 8.440 . 1 147 17 17 GLN HA H 4.290 . 1 148 17 17 GLN HB2 H 2.130 . 1 149 17 17 GLN HB3 H 2.300 . 1 150 17 17 GLN HG2 H 2.453 . 1 151 17 17 GLN HG3 H 2.510 . 1 152 17 17 GLN C C 178.519 . 1 153 17 17 GLN CA C 58.073 . 1 154 17 17 GLN CB C 27.263 . 1 155 17 17 GLN CG C 33.665 . 1 156 17 17 GLN N N 123.751 . 1 157 18 18 ALA H H 8.342 . 1 158 18 18 ALA HA H 4.210 . 1 159 18 18 ALA C C 181.243 . 1 160 18 18 ALA CA C 54.997 . 1 161 18 18 ALA CB C 18.294 . 1 162 18 18 ALA N N 120.889 . 1 163 19 19 ARG H H 7.850 . 1 164 19 19 ARG HA H 3.950 . 1 165 19 19 ARG HB2 H 2.060 . 1 166 19 19 ARG HB3 H 2.150 . 1 167 19 19 ARG HG2 H 1.655 . 1 168 19 19 ARG HG3 H 1.655 . 1 169 19 19 ARG HD2 H 3.216 . 1 170 19 19 ARG HD3 H 3.216 . 1 171 19 19 ARG C C 176.880 . 1 172 19 19 ARG CA C 59.577 . 1 173 19 19 ARG CB C 29.783 . 1 174 19 19 ARG CG C 27.322 . 1 175 19 19 ARG CD C 44.203 . 1 176 19 19 ARG N N 119.885 . 1 177 20 20 SER H H 8.577 . 1 178 20 20 SER HA H 4.330 . 1 179 20 20 SER HB2 H 4.050 . 1 180 20 20 SER HB3 H 4.050 . 1 181 20 20 SER C C 178.308 . 1 182 20 20 SER CA C 61.830 . 1 183 20 20 SER CB C 61.695 . 1 184 20 20 SER N N 115.557 . 1 185 21 21 LEU H H 8.671 . 1 186 21 21 LEU HA H 4.200 . 1 187 21 21 LEU HB2 H 1.800 . 1 188 21 21 LEU HB3 H 1.800 . 1 189 21 21 LEU HG H 1.690 . 1 190 21 21 LEU HD1 H 0.821 . 1 191 21 21 LEU HD2 H 0.916 . 1 192 21 21 LEU C C 177.973 . 1 193 21 21 LEU CA C 57.335 . 1 194 21 21 LEU CB C 41.845 . 1 195 21 21 LEU CD1 C 25.190 . 1 196 21 21 LEU CD2 C 23.242 . 1 197 21 21 LEU N N 123.061 . 1 198 22 22 ALA H H 7.451 . 1 199 22 22 ALA HA H 4.450 . 1 200 22 22 ALA C C 179.285 . 1 201 22 22 ALA CA C 54.438 . 1 202 22 22 ALA CB C 16.549 . 1 203 22 22 ALA N N 121.107 . 1 204 23 23 TYR H H 8.218 . 1 205 23 23 TYR HA H 4.255 . 1 206 23 23 TYR HB2 H 3.100 . 1 207 23 23 TYR HB3 H 3.020 . 1 208 23 23 TYR HD1 H 7.190 . 1 209 23 23 TYR HD2 H 7.190 . 1 210 23 23 TYR C C 179.456 . 1 211 23 23 TYR CA C 62.045 . 1 212 23 23 TYR CB C 36.640 . 1 213 23 23 TYR CD1 C 132.619 . 1 214 23 23 TYR CD2 C 132.619 . 1 215 23 23 TYR CE1 C 119.604 . 1 216 23 23 TYR CE2 C 119.604 . 1 217 23 23 TYR N N 117.238 . 1 218 24 24 ALA H H 8.398 . 1 219 24 24 ALA HA H 4.170 . 1 220 24 24 ALA C C 180.409 . 1 221 24 24 ALA CA C 54.757 . 1 222 24 24 ALA CB C 17.372 . 1 223 24 24 ALA N N 124.328 . 1 224 25 25 ALA H H 8.499 . 1 225 25 25 ALA HA H 4.025 . 1 226 25 25 ALA C C 179.467 . 1 227 25 25 ALA CA C 54.594 . 1 228 25 25 ALA CB C 18.294 . 1 229 25 25 ALA N N 124.070 . 1 230 26 26 LEU H H 7.874 . 1 231 26 26 LEU HA H 3.900 . 1 232 26 26 LEU HG H 1.480 . 1 233 26 26 LEU HD1 H 0.904 . 1 234 26 26 LEU HD2 H 1.026 . 1 235 26 26 LEU C C 177.747 . 1 236 26 26 LEU CA C 57.197 . 1 237 26 26 LEU CB C 39.672 . 1 238 26 26 LEU CG C 27.442 . 1 239 26 26 LEU CD1 C 23.534 . 1 240 26 26 LEU CD2 C 26.343 . 1 241 26 26 LEU N N 119.115 . 1 242 27 27 LYS H H 7.721 . 1 243 27 27 LYS HA H 3.752 . 1 244 27 27 LYS HB2 H 1.950 . 1 245 27 27 LYS HB3 H 1.950 . 1 246 27 27 LYS HG2 H 1.320 . 1 247 27 27 LYS HG3 H 1.540 . 1 248 27 27 LYS HD2 H 1.660 . 1 249 27 27 LYS HD3 H 1.660 . 1 250 27 27 LYS C C 179.308 . 1 251 27 27 LYS CA C 59.752 . 1 252 27 27 LYS CB C 31.003 . 1 253 27 27 LYS CG C 25.322 . 1 254 27 27 LYS CD C 29.292 . 1 255 27 27 LYS N N 118.594 . 1 256 28 28 GLN H H 7.599 . 1 257 28 28 GLN HG2 H 2.490 . 1 258 28 28 GLN HG3 H 2.490 . 1 259 28 28 GLN C C 178.593 . 1 260 28 28 GLN CA C 57.736 . 1 261 28 28 GLN CB C 26.381 . 1 262 28 28 GLN CG C 33.620 . 1 263 28 28 GLN N N 116.601 . 1 264 29 29 ALA H H 8.165 . 1 265 29 29 ALA HA H 2.938 . 1 266 29 29 ALA C C 180.056 . 1 267 29 29 ALA CA C 54.245 . 1 268 29 29 ALA CB C 18.325 . 1 269 29 29 ALA N N 122.339 . 1 270 30 30 LYS H H 8.055 . 1 271 30 30 LYS HA H 3.475 . 1 272 30 30 LYS HB2 H 1.700 . 1 273 30 30 LYS HB3 H 1.700 . 1 274 30 30 LYS HG2 H 1.295 . 1 275 30 30 LYS HG3 H 1.295 . 1 276 30 30 LYS HD2 H 1.570 . 1 277 30 30 LYS HD3 H 1.470 . 1 278 30 30 LYS C C 177.674 . 1 279 30 30 LYS CA C 59.306 . 1 280 30 30 LYS CB C 30.725 . 1 281 30 30 LYS CG C 24.622 . 1 282 30 30 LYS CD C 29.932 . 1 283 30 30 LYS CE C 41.252 . 1 284 30 30 LYS N N 117.179 . 1 285 31 31 GLN H H 7.122 . 1 286 31 31 GLN HA H 4.360 . 1 287 31 31 GLN HB2 H 2.160 . 1 288 31 31 GLN HB3 H 2.160 . 1 289 31 31 GLN HG2 H 2.430 . 1 290 31 31 GLN HG3 H 2.430 . 1 291 31 31 GLN C C 176.026 . 1 292 31 31 GLN CA C 54.972 . 1 293 31 31 GLN CB C 28.044 . 1 294 31 31 GLN CG C 33.960 . 1 295 31 31 GLN N N 115.100 . 1 296 32 32 GLY H H 7.506 . 1 297 32 32 GLY C C 173.061 . 1 298 32 32 GLY CA C 44.543 . 1 299 32 32 GLY N N 107.281 . 1 300 33 33 ASP H H 7.729 . 1 301 33 33 ASP HA H 4.987 . 1 302 33 33 ASP HB2 H 2.260 . 1 303 33 33 ASP HB3 H 2.260 . 1 304 33 33 ASP C C 175.810 . 1 305 33 33 ASP CA C 51.035 . 1 306 33 33 ASP CB C 38.698 . 1 307 33 33 ASP N N 122.167 . 1 308 34 34 PHE H H 7.714 . 1 309 34 34 PHE HA H 3.990 . 1 310 34 34 PHE HB2 H 3.190 . 1 311 34 34 PHE HB3 H 3.190 . 1 312 34 34 PHE HD1 H 7.303 . 1 313 34 34 PHE HD2 H 7.276 . 1 314 34 34 PHE C C 178.012 . 1 315 34 34 PHE CA C 61.523 . 1 316 34 34 PHE CB C 37.827 . 1 317 34 34 PHE CD1 C 131.138 . 1 318 34 34 PHE CD2 C 131.138 . 1 319 34 34 PHE CE1 C 131.495 . 1 320 34 34 PHE CE2 C 131.495 . 1 321 34 34 PHE N N 120.724 . 1 322 35 35 ALA H H 8.453 . 1 323 35 35 ALA HA H 4.265 . 1 324 35 35 ALA C C 180.938 . 1 325 35 35 ALA CA C 54.777 . 1 326 35 35 ALA CB C 17.886 . 1 327 35 35 ALA N N 124.412 . 1 328 36 36 ALA H H 8.047 . 1 329 36 36 ALA HA H 4.160 . 1 330 36 36 ALA C C 180.379 . 1 331 36 36 ALA CA C 54.032 . 1 332 36 36 ALA CB C 17.438 . 1 333 36 36 ALA N N 122.973 . 1 334 37 37 ALA H H 7.735 . 1 335 37 37 ALA HA H 4.010 . 1 336 37 37 ALA C C 179.224 . 1 337 37 37 ALA CA C 54.921 . 1 338 37 37 ALA CB C 18.393 . 1 339 37 37 ALA N N 118.750 . 1 340 38 38 LYS H H 8.041 . 1 341 38 38 LYS HA H 3.963 . 1 342 38 38 LYS HB2 H 2.020 . 1 343 38 38 LYS HB3 H 2.020 . 1 344 38 38 LYS HG2 H 1.510 . 1 345 38 38 LYS HG3 H 1.660 . 1 346 38 38 LYS HD2 H 1.725 . 1 347 38 38 LYS HD3 H 1.725 . 1 348 38 38 LYS C C 178.960 . 1 349 38 38 LYS CA C 59.345 . 1 350 38 38 LYS CB C 31.305 . 1 351 38 38 LYS CG C 25.632 . 1 352 38 38 LYS CD C 29.082 . 1 353 38 38 LYS N N 117.968 . 1 354 39 39 ALA H H 7.658 . 1 355 39 39 ALA HA H 4.270 . 1 356 39 39 ALA C C 181.347 . 1 357 39 39 ALA CA C 54.766 . 1 358 39 39 ALA CB C 17.094 . 1 359 39 39 ALA N N 121.980 . 1 360 40 40 MET H H 8.308 . 1 361 40 40 MET HA H 4.175 . 1 362 40 40 MET HB2 H 2.035 . 1 363 40 40 MET HB3 H 2.035 . 1 364 40 40 MET HG2 H 2.150 . 1 365 40 40 MET HG3 H 2.150 . 1 366 40 40 MET C C 178.799 . 1 367 40 40 MET CA C 58.809 . 1 368 40 40 MET CB C 32.638 . 1 369 40 40 MET CG C 32.362 . 1 370 40 40 MET N N 118.613 . 1 371 41 41 MET H H 8.422 . 1 372 41 41 MET HA H 4.485 . 1 373 41 41 MET HB2 H 2.175 . 1 374 41 41 MET HB3 H 2.175 . 1 375 41 41 MET C C 180.001 . 1 376 41 41 MET CA C 56.084 . 1 377 41 41 MET CB C 29.083 . 1 378 41 41 MET N N 119.369 . 1 379 42 42 ASP H H 8.305 . 1 380 42 42 ASP HA H 4.565 . 1 381 42 42 ASP HB2 H 2.717 . 1 382 42 42 ASP HB3 H 2.938 . 1 383 42 42 ASP C C 178.858 . 1 384 42 42 ASP CA C 57.361 . 1 385 42 42 ASP CB C 39.572 . 1 386 42 42 ASP N N 123.269 . 1 387 43 43 GLN H H 7.703 . 1 388 43 43 GLN HA H 4.110 . 1 389 43 43 GLN HB2 H 2.125 . 1 390 43 43 GLN HB3 H 2.125 . 1 391 43 43 GLN HG2 H 2.420 . 1 392 43 43 GLN HG3 H 2.600 . 1 393 43 43 GLN C C 179.294 . 1 394 43 43 GLN CA C 58.798 . 1 395 43 43 GLN CB C 27.855 . 1 396 43 43 GLN CG C 34.040 . 1 397 43 43 GLN N N 119.822 . 1 398 44 44 SER H H 8.403 . 1 399 44 44 SER C C 175.967 . 1 400 44 44 SER CA C 61.574 . 1 401 44 44 SER CB C 62.260 . 1 402 44 44 SER N N 115.940 . 1 403 45 45 ARG H H 8.258 . 1 404 45 45 ARG HA H 3.770 . 1 405 45 45 ARG HB2 H 1.893 . 1 406 45 45 ARG HB3 H 2.217 . 1 407 45 45 ARG HG2 H 1.540 . 1 408 45 45 ARG HG3 H 1.633 . 1 409 45 45 ARG HD2 H 3.178 . 1 410 45 45 ARG HD3 H 3.329 . 1 411 45 45 ARG C C 178.521 . 1 412 45 45 ARG CA C 59.295 . 1 413 45 45 ARG CB C 29.375 . 1 414 45 45 ARG CG C 27.342 . 1 415 45 45 ARG CD C 43.356 . 1 416 45 45 ARG N N 119.356 . 1 417 46 46 MET H H 8.018 . 1 418 46 46 MET HA H 4.180 . 1 419 46 46 MET HB2 H 2.640 . 1 420 46 46 MET HB3 H 2.780 . 1 421 46 46 MET HG2 H 2.218 . 1 422 46 46 MET HG3 H 2.218 . 1 423 46 46 MET C C 178.568 . 1 424 46 46 MET CA C 58.533 . 1 425 46 46 MET CB C 31.437 . 1 426 46 46 MET CG C 32.362 . 1 427 46 46 MET N N 118.042 . 1 428 47 47 ALA H H 7.829 . 1 429 47 47 ALA HA H 4.330 . 1 430 47 47 ALA C C 180.132 . 1 431 47 47 ALA CA C 54.697 . 1 432 47 47 ALA CB C 16.774 . 1 433 47 47 ALA N N 122.458 . 1 434 48 48 LEU H H 8.086 . 1 435 48 48 LEU HB2 H 1.665 . 1 436 48 48 LEU HB3 H 1.665 . 1 437 48 48 LEU HG H 1.729 . 1 438 48 48 LEU HD1 H 0.877 . 1 439 48 48 LEU HD2 H 0.940 . 1 440 48 48 LEU C C 178.727 . 1 441 48 48 LEU CA C 56.761 . 1 442 48 48 LEU CB C 40.363 . 1 443 48 48 LEU CD1 C 24.762 . 1 444 48 48 LEU CD2 C 25.220 . 1 445 48 48 LEU N N 118.471 . 1 446 49 49 ASN H H 8.679 . 1 447 49 49 ASN HA H 4.580 . 1 448 49 49 ASN HB2 H 3.000 . 1 449 49 49 ASN HB3 H 3.000 . 1 450 49 49 ASN C C 178.024 . 1 451 49 49 ASN CA C 55.653 . 1 452 49 49 ASN CB C 38.085 . 1 453 49 49 ASN N N 119.842 . 1 454 50 50 GLU H H 8.004 . 1 455 50 50 GLU HB2 H 2.170 . 1 456 50 50 GLU HB3 H 2.170 . 1 457 50 50 GLU HG2 H 2.360 . 1 458 50 50 GLU HG3 H 2.360 . 1 459 50 50 GLU C C 179.193 . 1 460 50 50 GLU CA C 58.986 . 1 461 50 50 GLU CB C 28.275 . 1 462 50 50 GLU CG C 35.880 . 1 463 50 50 GLU N N 120.121 . 1 464 51 51 ALA H H 7.836 . 1 465 51 51 ALA HA H 4.170 . 1 466 51 51 ALA C C 178.858 . 1 467 51 51 ALA CA C 54.625 . 1 468 51 51 ALA CB C 17.662 . 1 469 51 51 ALA N N 121.711 . 1 470 52 52 HIS H H 8.613 . 1 471 52 52 HIS HA H 4.225 . 1 472 52 52 HIS HB2 H 3.300 . 1 473 52 52 HIS HB3 H 3.300 . 1 474 52 52 HIS C C 178.321 . 1 475 52 52 HIS CA C 59.830 . 1 476 52 52 HIS CB C 29.394 . 1 477 52 52 HIS N N 117.458 . 1 478 53 53 LEU H H 8.049 . 1 479 53 53 LEU HA H 4.140 . 1 480 53 53 LEU HB2 H 1.940 . 1 481 53 53 LEU HB3 H 1.940 . 1 482 53 53 LEU HG H 1.795 . 1 483 53 53 LEU HD1 H 0.924 . 1 484 53 53 LEU HD2 H 0.924 . 1 485 53 53 LEU C C 179.985 . 1 486 53 53 LEU CA C 57.758 . 1 487 53 53 LEU CB C 40.725 . 1 488 53 53 LEU CG C 26.872 . 1 489 53 53 LEU CD1 C 23.686 . 1 490 53 53 LEU CD2 C 24.881 . 1 491 53 53 LEU N N 121.096 . 1 492 54 54 VAL H H 7.623 . 1 493 54 54 VAL HA H 3.670 . 1 494 54 54 VAL HB H 2.243 . 1 495 54 54 VAL HG1 H 0.919 . 1 496 54 54 VAL HG2 H 1.088 . 1 497 54 54 VAL C C 177.866 . 1 498 54 54 VAL CA C 65.859 . 1 499 54 54 VAL CB C 30.811 . 1 500 54 54 VAL CG1 C 22.580 . 1 501 54 54 VAL CG2 C 22.483 . 1 502 54 54 VAL N N 119.475 . 1 503 55 55 GLN H H 8.099 . 1 504 55 55 GLN HA H 3.843 . 1 505 55 55 GLN HB2 H 2.070 . 1 506 55 55 GLN HB3 H 2.070 . 1 507 55 55 GLN HG2 H 2.320 . 1 508 55 55 GLN HG3 H 2.170 . 1 509 55 55 GLN C C 177.664 . 1 510 55 55 GLN CA C 59.380 . 1 511 55 55 GLN CB C 27.748 . 1 512 55 55 GLN CG C 33.875 . 1 513 55 55 GLN N N 119.797 . 1 514 56 56 THR H H 8.115 . 1 515 56 56 THR HA H 3.890 . 1 516 56 56 THR HB H 4.237 . 1 517 56 56 THR C C 175.810 . 1 518 56 56 THR CA C 65.877 . 1 519 56 56 THR CB C 68.327 . 1 520 56 56 THR CG2 C 21.802 . 1 521 56 56 THR N N 112.938 . 1 522 57 57 LYS H H 7.532 . 1 523 57 57 LYS HA H 4.157 . 1 524 57 57 LYS HB2 H 1.980 . 1 525 57 57 LYS HB3 H 1.980 . 1 526 57 57 LYS HG2 H 1.490 . 1 527 57 57 LYS HG3 H 1.490 . 1 528 57 57 LYS HD2 H 1.680 . 1 529 57 57 LYS HD3 H 1.680 . 1 530 57 57 LYS C C 178.898 . 1 531 57 57 LYS CA C 58.090 . 1 532 57 57 LYS CB C 31.091 . 1 533 57 57 LYS CG C 25.072 . 1 534 57 57 LYS CD C 29.062 . 1 535 57 57 LYS CE C 42.210 . 1 536 57 57 LYS N N 120.782 . 1 537 58 58 LEU H H 7.902 . 1 538 58 58 LEU HA H 4.173 . 1 539 58 58 LEU HB2 H 1.475 . 1 540 58 58 LEU HB3 H 1.475 . 1 541 58 58 LEU HG H 1.830 . 1 542 58 58 LEU HD1 H 0.806 . 1 543 58 58 LEU HD2 H 0.777 . 1 544 58 58 LEU C C 178.391 . 1 545 58 58 LEU CA C 56.571 . 1 546 58 58 LEU CB C 41.351 . 1 547 58 58 LEU CG C 26.602 . 1 548 58 58 LEU CD1 C 23.361 . 1 549 58 58 LEU CD2 C 23.366 . 1 550 58 58 LEU N N 119.218 . 1 551 59 59 ILE H H 7.775 . 1 552 59 59 ILE HA H 4.000 . 1 553 59 59 ILE HB H 1.986 . 1 554 59 59 ILE HD1 H 0.829 . 1 555 59 59 ILE C C 177.018 . 1 556 59 59 ILE CA C 62.797 . 1 557 59 59 ILE CB C 37.761 . 1 558 59 59 ILE CG1 C 28.372 . 1 559 59 59 ILE CG2 C 17.472 . 1 560 59 59 ILE CD1 C 13.504 . 1 561 59 59 ILE N N 117.043 . 1 562 60 60 GLU H H 8.009 . 1 563 60 60 GLU HA H 4.212 . 1 564 60 60 GLU HB2 H 2.070 . 1 565 60 60 GLU HB3 H 2.070 . 1 566 60 60 GLU HG2 H 2.275 . 1 567 60 60 GLU HG3 H 2.410 . 1 568 60 60 GLU C C 177.674 . 1 569 60 60 GLU CA C 57.205 . 1 570 60 60 GLU CB C 29.263 . 1 571 60 60 GLU CG C 36.670 . 1 572 60 60 GLU N N 120.016 . 1 573 61 61 GLY H H 7.872 . 1 574 61 61 GLY C C 173.924 . 1 575 61 61 GLY CA C 45.212 . 1 576 61 61 GLY N N 107.074 . 1 577 62 62 ASP H H 8.061 . 1 578 62 62 ASP HA H 4.652 . 1 579 62 62 ASP HB2 H 2.640 . 1 580 62 62 ASP HB3 H 2.735 . 1 581 62 62 ASP C C 179.962 . 1 582 62 62 ASP CA C 54.102 . 1 583 62 62 ASP CB C 41.219 . 1 584 62 62 ASP N N 120.773 . 1 585 63 63 ALA H H 8.307 . 1 586 63 63 ALA HA H 4.345 . 1 587 63 63 ALA C C 178.264 . 1 588 63 63 ALA CA C 52.480 . 1 589 63 63 ALA CB C 18.393 . 1 590 63 63 ALA N N 124.154 . 1 591 64 64 GLY H H 8.370 . 1 592 64 64 GLY C C 174.312 . 1 593 64 64 GLY CA C 45.144 . 1 594 64 64 GLY N N 107.534 . 1 595 65 65 GLU H H 8.333 . 1 596 65 65 GLU HA H 4.333 . 1 597 65 65 GLU HB2 H 1.993 . 1 598 65 65 GLU HB3 H 2.120 . 1 599 65 65 GLU HG2 H 2.280 . 1 600 65 65 GLU HG3 H 2.280 . 1 601 65 65 GLU C C 177.194 . 1 602 65 65 GLU CA C 56.442 . 1 603 65 65 GLU CB C 29.559 . 1 604 65 65 GLU N N 120.426 . 1 605 66 66 GLY H H 8.513 . 1 606 66 66 GLY C C 174.261 . 1 607 66 66 GLY CA C 45.205 . 1 608 66 66 GLY N N 109.639 . 1 609 67 67 LYS H H 8.132 . 1 610 67 67 LYS HA H 4.315 . 1 611 67 67 LYS HB2 H 1.770 . 1 612 67 67 LYS HB3 H 1.770 . 1 613 67 67 LYS HG2 H 1.390 . 1 614 67 67 LYS HG3 H 1.430 . 1 615 67 67 LYS HD2 H 1.673 . 1 616 67 67 LYS HD3 H 1.673 . 1 617 67 67 LYS C C 176.633 . 1 618 67 67 LYS CA C 56.286 . 1 619 67 67 LYS CB C 32.194 . 1 620 67 67 LYS CG C 24.932 . 1 621 67 67 LYS CD C 29.037 . 1 622 67 67 LYS CE C 42.200 . 1 623 67 67 LYS N N 120.276 . 1 624 68 68 MET H H 8.427 . 1 625 68 68 MET HA H 4.407 . 1 626 68 68 MET HB2 H 2.030 . 1 627 68 68 MET HB3 H 2.030 . 1 628 68 68 MET HG2 H 2.483 . 1 629 68 68 MET HG3 H 2.540 . 1 630 68 68 MET C C 175.546 . 1 631 68 68 MET CA C 55.851 . 1 632 68 68 MET CB C 33.164 . 1 633 68 68 MET CG C 32.212 . 1 634 68 68 MET N N 119.453 . 1 635 69 69 LYS H H 8.274 . 1 636 69 69 LYS HA H 4.355 . 1 637 69 69 LYS HB2 H 1.810 . 1 638 69 69 LYS HB3 H 1.810 . 1 639 69 69 LYS HG2 H 1.333 . 1 640 69 69 LYS HG3 H 1.333 . 1 641 69 69 LYS HD2 H 1.640 . 1 642 69 69 LYS HD3 H 1.640 . 1 643 69 69 LYS C C 175.780 . 1 644 69 69 LYS CA C 56.273 . 1 645 69 69 LYS CB C 32.628 . 1 646 69 69 LYS CG C 24.962 . 1 647 69 69 LYS CD C 29.119 . 1 648 69 69 LYS CE C 42.030 . 1 649 69 69 LYS N N 121.534 . 1 650 70 70 VAL H H 7.951 . 1 651 70 70 VAL HA H 4.045 . 1 652 70 70 VAL HB H 1.850 . 1 653 70 70 VAL HG1 H 0.911 . 1 654 70 70 VAL HG2 H 0.961 . 1 655 70 70 VAL C C 174.318 . 1 656 70 70 VAL CA C 62.297 . 1 657 70 70 VAL CB C 32.046 . 1 658 70 70 VAL CG1 C 21.283 . 1 659 70 70 VAL CG2 C 21.628 . 1 660 70 70 VAL N N 118.383 . 1 661 71 71 SER H H 7.397 . 1 662 71 71 SER C C 174.410 . 1 663 71 71 SER CA C 57.520 . 1 664 71 71 SER CB C 66.160 . 1 665 71 71 SER N N 116.614 . 1 666 72 72 LEU H H 8.655 . 1 667 72 72 LEU HA H 4.030 . 1 668 72 72 LEU HB2 H 1.740 . 1 669 72 72 LEU HB3 H 1.740 . 1 670 72 72 LEU HG H 1.660 . 1 671 72 72 LEU HD1 H 0.888 . 1 672 72 72 LEU HD2 H 0.940 . 1 673 72 72 LEU C C 178.178 . 1 674 72 72 LEU CA C 58.259 . 1 675 72 72 LEU CB C 41.636 . 1 676 72 72 LEU CG C 27.192 . 1 677 72 72 LEU CD1 C 24.807 . 1 678 72 72 LEU CD2 C 25.074 . 1 679 72 72 LEU N N 124.509 . 1 680 73 73 VAL H H 7.959 . 1 681 73 73 VAL HA H 3.885 . 1 682 73 73 VAL HB H 2.123 . 1 683 73 73 VAL HG1 H 1.013 . 1 684 73 73 VAL HG2 H 1.107 . 1 685 73 73 VAL C C 177.524 . 1 686 73 73 VAL CA C 65.312 . 1 687 73 73 VAL CB C 31.041 . 1 688 73 73 VAL CG1 C 21.905 . 1 689 73 73 VAL CG2 C 22.313 . 1 690 73 73 VAL N N 116.266 . 1 691 74 74 LEU H H 7.701 . 1 692 74 74 LEU HA H 4.220 . 1 693 74 74 LEU HB2 H 1.660 . 1 694 74 74 LEU HB3 H 1.660 . 1 695 74 74 LEU HG H 1.660 . 1 696 74 74 LEU HD1 H 0.869 . 1 697 74 74 LEU HD2 H 0.922 . 1 698 74 74 LEU C C 179.351 . 1 699 74 74 LEU CA C 57.208 . 1 700 74 74 LEU CB C 41.911 . 1 701 74 74 LEU CG C 27.262 . 1 702 74 74 LEU CD1 C 23.960 . 1 703 74 74 LEU CD2 C 25.163 . 1 704 74 74 LEU N N 119.454 . 1 705 75 75 VAL H H 7.980 . 1 706 75 75 VAL HA H 3.770 . 1 707 75 75 VAL HB H 2.140 . 1 708 75 75 VAL HG1 H 0.908 . 1 709 75 75 VAL HG2 H 1.075 . 1 710 75 75 VAL C C 176.915 . 1 711 75 75 VAL CA C 59.380 . 1 712 75 75 VAL CB C 31.488 . 1 713 75 75 VAL CG1 C 21.524 . 1 714 75 75 VAL CG2 C 23.333 . 1 715 75 75 VAL N N 119.505 . 1 716 77 77 ALA H H 8.276 . 1 717 77 77 ALA HA H 3.885 . 1 718 77 77 ALA C C 179.500 . 1 719 77 77 ALA CA C 54.942 . 1 720 77 77 ALA CB C 17.619 . 1 721 77 77 ALA N N 119.560 . 1 722 78 78 GLN H H 8.284 . 1 723 78 78 GLN HA H 4.050 . 1 724 78 78 GLN HB2 H 2.120 . 1 725 78 78 GLN HB3 H 2.120 . 1 726 78 78 GLN HG2 H 2.420 . 1 727 78 78 GLN HG3 H 2.610 . 1 728 78 78 GLN C C 177.993 . 1 729 78 78 GLN CA C 58.746 . 1 730 78 78 GLN CB C 29.032 . 1 731 78 78 GLN CG C 34.653 . 1 732 78 78 GLN N N 116.922 . 1 733 79 79 LEU H H 8.419 . 1 734 79 79 LEU HA H 4.020 . 1 735 79 79 LEU HB2 H 1.530 . 1 736 79 79 LEU HB3 H 1.530 . 1 737 79 79 LEU HG H 1.327 . 1 738 79 79 LEU HD1 H 0.816 . 1 739 79 79 LEU HD2 H 0.759 . 1 740 79 79 LEU C C 179.360 . 1 741 79 79 LEU CA C 58.366 . 1 742 79 79 LEU CB C 40.264 . 1 743 79 79 LEU CG C 27.122 . 1 744 79 79 LEU CD1 C 24.239 . 1 745 79 79 LEU CD2 C 26.299 . 1 746 79 79 LEU N N 120.615 . 1 747 80 80 HIS H H 7.537 . 1 748 80 80 HIS HA H 3.755 . 1 749 80 80 HIS C C 177.428 . 1 750 80 80 HIS CA C 60.881 . 1 751 80 80 HIS CB C 30.317 . 1 752 80 80 HIS N N 119.658 . 1 753 81 81 LEU H H 8.642 . 1 754 81 81 LEU HA H 4.083 . 1 755 81 81 LEU HB2 H 1.650 . 1 756 81 81 LEU HB3 H 1.650 . 1 757 81 81 LEU HG H 1.650 . 1 758 81 81 LEU HD1 H 0.705 . 1 759 81 81 LEU HD2 H 0.797 . 1 760 81 81 LEU C C 179.222 . 1 761 81 81 LEU CA C 58.205 . 1 762 81 81 LEU CB C 41.021 . 1 763 81 81 LEU CG C 27.372 . 1 764 81 81 LEU CD1 C 24.442 . 1 765 81 81 LEU CD2 C 25.101 . 1 766 81 81 LEU N N 121.240 . 1 767 82 82 MET H H 9.460 . 1 768 82 82 MET HA H 3.920 . 1 769 82 82 MET HB2 H 2.230 . 1 770 82 82 MET HB3 H 2.230 . 1 771 82 82 MET C C 180.973 . 1 772 82 82 MET CA C 59.587 . 1 773 82 82 MET CB C 32.556 . 1 774 82 82 MET N N 115.959 . 1 775 83 83 THR H H 7.661 . 1 776 83 83 THR HB H 4.245 . 1 777 83 83 THR C C 176.301 . 1 778 83 83 THR CA C 65.720 . 1 779 83 83 THR CB C 68.129 . 1 780 83 83 THR CG2 C 22.352 . 1 781 83 83 THR N N 110.240 . 1 782 84 84 SER H H 7.843 . 1 783 84 84 SER HA H 4.145 . 1 784 84 84 SER C C 175.809 . 1 785 84 84 SER CA C 62.572 . 1 786 84 84 SER CB C 63.129 . 1 787 84 84 SER N N 118.353 . 1 788 85 85 MET H H 8.647 . 1 789 85 85 MET HA H 4.040 . 1 790 85 85 MET HB2 H 2.550 . 1 791 85 85 MET HB3 H 2.780 . 1 792 85 85 MET HG2 H 2.075 . 1 793 85 85 MET HG3 H 2.075 . 1 794 85 85 MET C C 177.452 . 1 795 85 85 MET CA C 59.146 . 1 796 85 85 MET CB C 32.622 . 1 797 85 85 MET CG C 33.370 . 1 798 85 85 MET N N 120.631 . 1 799 86 86 LEU H H 7.572 . 1 800 86 86 LEU HA H 4.247 . 1 801 86 86 LEU HB2 H 1.575 . 1 802 86 86 LEU HB3 H 1.840 . 1 803 86 86 LEU HG H 1.570 . 1 804 86 86 LEU C C 178.100 . 1 805 86 86 LEU CA C 57.361 . 1 806 86 86 LEU CB C 40.834 . 1 807 86 86 LEU CG C 27.302 . 1 808 86 86 LEU N N 119.058 . 1 809 87 87 ALA H H 8.095 . 1 810 87 87 ALA HA H 3.930 . 1 811 87 87 ALA C C 178.523 . 1 812 87 87 ALA CA C 55.356 . 1 813 87 87 ALA CB C 16.560 . 1 814 87 87 ALA N N 118.278 . 1 815 88 88 ARG H H 8.152 . 1 816 88 88 ARG HA H 3.580 . 1 817 88 88 ARG HB2 H 1.770 . 1 818 88 88 ARG HB3 H 1.770 . 1 819 88 88 ARG HG2 H 1.670 . 1 820 88 88 ARG HG3 H 1.670 . 1 821 88 88 ARG C C 179.550 . 1 822 88 88 ARG CA C 60.515 . 1 823 88 88 ARG CB C 28.273 . 1 824 88 88 ARG CG C 27.462 . 1 825 88 88 ARG N N 115.775 . 1 826 89 89 GLU H H 8.490 . 1 827 89 89 GLU HA H 3.850 . 1 828 89 89 GLU HB2 H 2.070 . 1 829 89 89 GLU HB3 H 2.070 . 1 830 89 89 GLU HG2 H 2.375 . 1 831 89 89 GLU HG3 H 2.375 . 1 832 89 89 GLU C C 179.910 . 1 833 89 89 GLU CA C 59.329 . 1 834 89 89 GLU CB C 29.098 . 1 835 89 89 GLU CG C 36.530 . 1 836 89 89 GLU N N 120.153 . 1 837 90 90 LEU H H 8.400 . 1 838 90 90 LEU HA H 4.275 . 1 839 90 90 LEU HG H 2.172 . 1 840 90 90 LEU C C 179.919 . 1 841 90 90 LEU CA C 56.902 . 1 842 90 90 LEU CB C 40.396 . 1 843 90 90 LEU N N 117.829 . 1 844 91 91 ILE H H 9.146 . 1 845 91 91 ILE HA H 3.740 . 1 846 91 91 ILE HB H 1.890 . 1 847 91 91 ILE HD1 H 0.145 . 1 848 91 91 ILE C C 178.302 . 1 849 91 91 ILE CA C 65.938 . 1 850 91 91 ILE CB C 36.476 . 1 851 91 91 ILE CG1 C 31.667 . 1 852 91 91 ILE CG2 C 19.224 . 1 853 91 91 ILE CD1 C 12.996 . 1 854 91 91 ILE N N 121.699 . 1 855 92 92 THR H H 8.099 . 1 856 92 92 THR HA H 3.825 . 1 857 92 92 THR HB H 4.503 . 1 858 92 92 THR C C 176.174 . 1 859 92 92 THR CA C 67.945 . 1 860 92 92 THR CB C 68.755 . 1 861 92 92 THR CG2 C 21.292 . 1 862 92 92 THR N N 117.124 . 1 863 93 93 GLU H H 6.943 . 1 864 93 93 GLU HA H 4.170 . 1 865 93 93 GLU C C 180.025 . 1 866 93 93 GLU CA C 57.318 . 1 867 93 93 GLU CB C 28.110 . 1 868 93 93 GLU N N 117.675 . 1 869 94 94 LEU H H 8.207 . 1 870 94 94 LEU HA H 4.170 . 1 871 94 94 LEU HB2 H 1.650 . 1 872 94 94 LEU HB3 H 1.650 . 1 873 94 94 LEU HG H 1.999 . 1 874 94 94 LEU C C 178.939 . 1 875 94 94 LEU CA C 57.312 . 1 876 94 94 LEU CB C 41.450 . 1 877 94 94 LEU N N 121.835 . 1 878 95 95 ILE H H 8.796 . 1 879 95 95 ILE HA H 3.563 . 1 880 95 95 ILE HB H 2.130 . 1 881 95 95 ILE HD1 H 0.825 . 1 882 95 95 ILE C C 177.323 . 1 883 95 95 ILE CA C 66.915 . 1 884 95 95 ILE CB C 37.003 . 1 885 95 95 ILE CG2 C 16.430 . 1 886 95 95 ILE CD1 C 14.342 . 1 887 95 95 ILE N N 120.799 . 1 888 96 96 GLU H H 7.584 . 1 889 96 96 GLU HA H 4.173 . 1 890 96 96 GLU HB2 H 2.212 . 1 891 96 96 GLU HB3 H 2.212 . 1 892 96 96 GLU HG2 H 2.567 . 1 893 96 96 GLU HG3 H 2.567 . 1 894 96 96 GLU C C 179.704 . 1 895 96 96 GLU CA C 59.409 . 1 896 96 96 GLU CB C 28.703 . 1 897 96 96 GLU CG C 36.790 . 1 898 96 96 GLU N N 117.848 . 1 899 97 97 LEU H H 7.486 . 1 900 97 97 LEU HA H 3.894 . 1 901 97 97 LEU HB2 H 1.040 . 1 902 97 97 LEU HB3 H 1.040 . 1 903 97 97 LEU HG H 1.390 . 1 904 97 97 LEU C C 178.248 . 1 905 97 97 LEU CA C 58.298 . 1 906 97 97 LEU CB C 42.043 . 1 907 97 97 LEU CG C 28.737 . 1 908 97 97 LEU N N 119.451 . 1 909 98 98 HIS H H 8.080 . 1 910 98 98 HIS HA H 4.310 . 1 911 98 98 HIS HB2 H 3.390 . 1 912 98 98 HIS HB3 H 3.390 . 1 913 98 98 HIS HD2 H 6.924 . 1 914 98 98 HIS C C 178.771 . 1 915 98 98 HIS CA C 61.648 . 1 916 98 98 HIS CB C 29.954 . 1 917 98 98 HIS N N 116.886 . 1 918 99 99 GLU H H 8.392 . 1 919 99 99 GLU HA H 3.945 . 1 920 99 99 GLU HB2 H 2.115 . 1 921 99 99 GLU HB3 H 2.115 . 1 922 99 99 GLU C C 178.669 . 1 923 99 99 GLU CA C 59.062 . 1 924 99 99 GLU CB C 28.373 . 1 925 99 99 GLU N N 120.797 . 1 926 100 100 LYS H H 7.750 . 1 927 100 100 LYS HA H 4.107 . 1 928 100 100 LYS HB2 H 1.977 . 1 929 100 100 LYS HB3 H 1.977 . 1 930 100 100 LYS HG2 H 1.570 . 1 931 100 100 LYS HG3 H 1.720 . 1 932 100 100 LYS HD2 H 1.730 . 1 933 100 100 LYS HD3 H 1.730 . 1 934 100 100 LYS C C 177.941 . 1 935 100 100 LYS CA C 57.781 . 1 936 100 100 LYS CB C 31.898 . 1 937 100 100 LYS CG C 25.595 . 1 938 100 100 LYS CD C 29.462 . 1 939 100 100 LYS CE C 42.090 . 1 940 100 100 LYS N N 118.642 . 1 941 101 101 LEU H H 7.493 . 1 942 101 101 LEU HA H 4.252 . 1 943 101 101 LEU HB2 H 1.748 . 1 944 101 101 LEU HB3 H 1.748 . 1 945 101 101 LEU HG H 1.750 . 1 946 101 101 LEU C C 177.033 . 1 947 101 101 LEU CA C 55.203 . 1 948 101 101 LEU CB C 41.351 . 1 949 101 101 LEU CG C 26.872 . 1 950 101 101 LEU N N 118.214 . 1 951 102 102 LYS H H 7.422 . 1 952 102 102 LYS HA H 4.369 . 1 953 102 102 LYS HB2 H 2.010 . 1 954 102 102 LYS HB3 H 2.055 . 1 955 102 102 LYS HG2 H 1.630 . 1 956 102 102 LYS HG3 H 1.630 . 1 957 102 102 LYS HD2 H 1.800 . 1 958 102 102 LYS HD3 H 1.800 . 1 959 102 102 LYS C C 175.189 . 1 960 102 102 LYS CA C 56.080 . 1 961 102 102 LYS CB C 31.766 . 1 962 102 102 LYS CG C 24.544 . 1 963 102 102 LYS CD C 29.222 . 1 964 102 102 LYS CE C 42.288 . 1 965 102 102 LYS N N 120.035 . 1 966 103 103 ALA H H 7.834 . 1 967 103 103 ALA HA H 4.185 . 1 968 103 103 ALA CA C 53.540 . 1 969 103 103 ALA CB C 19.184 . 1 970 103 103 ALA N N 131.157 . 1 stop_ save_ save_IIAChb_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HPR _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 301 1 MET HA H 4.581 . 1 2 301 1 MET HB2 H 2.245 . 1 3 301 1 MET HB3 H 2.053 . 1 4 301 1 MET HG2 H 2.436 . 1 5 301 1 MET HG3 H 2.436 . 1 6 301 1 MET CA C 54.814 . 1 7 301 1 MET CB C 32.653 . 1 8 301 1 MET CG C 31.317 . 1 9 302 2 PHE HA H 4.763 . 1 10 302 2 PHE HB2 H 2.596 . 1 11 302 2 PHE HB3 H 3.131 . 1 12 302 2 PHE HD1 H 7.223 . 1 13 302 2 PHE HD2 H 7.223 . 1 14 302 2 PHE CA C 57.438 . 1 15 302 2 PHE CB C 42.911 . 1 16 302 2 PHE CD1 C 132.463 . 1 17 302 2 PHE CD2 C 132.463 . 1 18 302 2 PHE CE1 C 131.721 . 1 19 302 2 PHE CE2 C 131.721 . 1 20 303 3 GLN H H 7.661 . 1 21 303 3 GLN HA H 5.706 . 1 22 303 3 GLN HB2 H 2.041 . 1 23 303 3 GLN HB3 H 1.938 . 1 24 303 3 GLN CA C 53.776 . 1 25 303 3 GLN CB C 32.679 . 1 26 303 3 GLN N N 123.252 . 1 27 304 4 GLN H H 8.527 . 1 28 304 4 GLN HA H 4.361 . 1 29 304 4 GLN HB2 H 1.825 . 1 30 304 4 GLN HB3 H 1.825 . 1 31 304 4 GLN HG2 H 2.350 . 1 32 304 4 GLN HG3 H 2.350 . 1 33 304 4 GLN CA C 55.686 . 1 34 304 4 GLN CB C 34.664 . 1 35 304 4 GLN CG C 34.223 . 1 36 304 4 GLN N N 119.696 . 1 37 305 5 GLU H H 8.376 . 1 38 305 5 GLU HA H 5.361 . 1 39 305 5 GLU HB2 H 1.799 . 1 40 305 5 GLU HB3 H 1.799 . 1 41 305 5 GLU HG2 H 2.098 . 1 42 305 5 GLU HG3 H 2.098 . 1 43 305 5 GLU CA C 55.034 . 1 44 305 5 GLU CB C 32.232 . 1 45 305 5 GLU CG C 37.058 . 1 46 305 5 GLU N N 123.577 . 1 47 306 6 VAL H H 9.312 . 1 48 306 6 VAL HA H 4.509 . 1 49 306 6 VAL HB H 2.101 . 1 50 306 6 VAL HG1 H 1.059 . 1 51 306 6 VAL HG2 H 0.872 . 1 52 306 6 VAL CA C 60.379 . 1 53 306 6 VAL CB C 35.210 . 1 54 306 6 VAL CG1 C 21.677 . 1 55 306 6 VAL CG2 C 20.519 . 1 56 306 6 VAL N N 122.199 . 1 57 307 7 THR H H 8.306 . 1 58 307 7 THR HA H 4.824 . 1 59 307 7 THR HB H 3.836 . 1 60 307 7 THR CA C 62.019 . 1 61 307 7 THR CB C 69.679 . 1 62 307 7 THR CG2 C 21.064 . 1 63 307 7 THR N N 123.431 . 1 64 308 8 ILE H H 8.772 . 1 65 308 8 ILE HA H 3.908 . 1 66 308 8 ILE HB H 2.087 . 1 67 308 8 ILE HD1 H 0.701 . 1 68 308 8 ILE CA C 62.003 . 1 69 308 8 ILE CB C 37.381 . 1 70 308 8 ILE CG1 C 27.702 . 1 71 308 8 ILE CG2 C 17.456 . 1 72 308 8 ILE CD1 C 13.524 . 1 73 308 8 ILE N N 127.284 . 1 74 309 9 THR H H 8.530 . 1 75 309 9 THR HA H 4.486 . 1 76 309 9 THR HB H 4.380 . 1 77 309 9 THR CA C 61.526 . 1 78 309 9 THR CB C 69.465 . 1 79 309 9 THR CG2 C 21.766 . 1 80 309 9 THR N N 121.688 . 1 81 310 10 ALA H H 7.615 . 1 82 310 10 ALA HA H 4.475 . 1 83 310 10 ALA CA C 50.974 . 1 84 310 10 ALA CB C 18.213 . 1 85 310 10 ALA N N 131.267 . 1 86 311 11 PRO HA H 4.130 . 1 87 311 11 PRO HB2 H 2.313 . 1 88 311 11 PRO HB3 H 1.877 . 1 89 311 11 PRO HG2 H 2.079 . 1 90 311 11 PRO HG3 H 2.079 . 1 91 311 11 PRO HD2 H 3.888 . 1 92 311 11 PRO HD3 H 3.888 . 1 93 311 11 PRO CA C 65.305 . 1 94 311 11 PRO CB C 32.111 . 1 95 311 11 PRO CG C 27.713 . 1 96 311 11 PRO CD C 51.031 . 1 97 312 12 ASN H H 8.863 . 1 98 312 12 ASN HA H 4.829 . 1 99 312 12 ASN HB2 H 2.684 . 1 100 312 12 ASN HB3 H 2.849 . 1 101 312 12 ASN CA C 52.752 . 1 102 312 12 ASN CB C 38.738 . 1 103 312 12 ASN N N 115.324 . 1 104 313 13 GLY H H 8.028 . 1 105 313 13 GLY HA2 H 3.353 . 1 106 313 13 GLY HA3 H 4.154 . 1 107 313 13 GLY CA C 45.182 . 1 108 313 13 GLY N N 107.372 . 1 109 314 14 LEU H H 8.270 . 1 110 314 14 LEU HA H 4.453 . 1 111 314 14 LEU HB2 H 1.030 . 1 112 314 14 LEU HB3 H 1.940 . 1 113 314 14 LEU HG H 1.187 . 1 114 314 14 LEU HD1 H 0.636 . 1 115 314 14 LEU HD2 H 0.459 . 1 116 314 14 LEU CA C 53.395 . 1 117 314 14 LEU CB C 40.823 . 1 118 314 14 LEU CG C 28.193 . 1 119 314 14 LEU CD1 C 24.382 . 1 120 314 14 LEU CD2 C 25.280 . 1 121 314 14 LEU N N 124.337 . 1 122 315 15 HIS H H 6.735 . 1 123 315 15 HIS HA H 4.744 . 1 124 315 15 HIS HB2 H 3.171 . 1 125 315 15 HIS HB3 H 3.532 . 1 126 315 15 HIS HD2 H 7.145 . 1 127 315 15 HIS CA C 54.680 . 1 128 315 15 HIS CB C 29.646 . 1 129 315 15 HIS CD2 C 119.697 . 1 130 315 15 HIS N N 120.117 . 1 131 316 16 THR H H 8.220 . 1 132 316 16 THR CG2 C 22.697 . 1 133 316 16 THR N N 114.368 . 1 134 317 17 ARG H H 8.604 . 1 135 317 17 ARG HA H 4.309 . 1 136 317 17 ARG HB2 H 1.966 . 1 137 317 17 ARG HB3 H 1.920 . 1 138 317 17 ARG HG2 H 1.594 . 1 139 317 17 ARG HG3 H 1.784 . 1 140 317 17 ARG HD2 H 3.267 . 1 141 317 17 ARG HD3 H 3.302 . 1 142 317 17 ARG CA C 61.555 . 1 143 317 17 ARG CB C 27.405 . 1 144 317 17 ARG CG C 27.633 . 1 145 317 17 ARG CD C 43.499 . 1 146 317 17 ARG N N 118.975 . 1 147 318 18 PRO HA H 4.483 . 1 148 318 18 PRO HB2 H 1.683 . 1 149 318 18 PRO HB3 H 2.139 . 1 150 318 18 PRO CA C 65.177 . 1 151 318 18 PRO CB C 31.262 . 1 152 319 19 ALA H H 8.404 . 1 153 319 19 ALA HA H 3.798 . 1 154 319 19 ALA CA C 55.718 . 1 155 319 19 ALA CB C 17.611 . 1 156 319 19 ALA N N 122.386 . 1 157 320 20 ALA H H 8.378 . 1 158 320 20 ALA HA H 4.010 . 1 159 320 20 ALA CA C 55.198 . 1 160 320 20 ALA CB C 17.559 . 1 161 320 20 ALA N N 120.093 . 1 162 321 21 GLN H H 7.534 . 1 163 321 21 GLN HA H 3.962 . 1 164 321 21 GLN HB2 H 2.203 . 1 165 321 21 GLN HB3 H 2.171 . 1 166 321 21 GLN HG2 H 2.478 . 1 167 321 21 GLN HG3 H 2.384 . 1 168 321 21 GLN CA C 59.094 . 1 169 321 21 GLN CB C 28.365 . 1 170 321 21 GLN CG C 33.687 . 1 171 321 21 GLN N N 119.279 . 1 172 322 22 PHE H H 8.497 . 1 173 322 22 PHE HA H 3.879 . 1 174 322 22 PHE HB2 H 3.553 . 1 175 322 22 PHE HB3 H 2.960 . 1 176 322 22 PHE HD1 H 7.088 . 1 177 322 22 PHE HD2 H 7.088 . 1 178 322 22 PHE CA C 62.156 . 1 179 322 22 PHE CB C 39.426 . 1 180 322 22 PHE CD1 C 132.206 . 1 181 322 22 PHE CD2 C 132.206 . 1 182 322 22 PHE CE1 C 131.245 . 1 183 322 22 PHE CE2 C 131.245 . 1 184 322 22 PHE N N 122.582 . 1 185 323 23 VAL H H 8.447 . 1 186 323 23 VAL HA H 4.131 . 1 187 323 23 VAL HB H 2.065 . 1 188 323 23 VAL HG1 H 1.106 . 1 189 323 23 VAL HG2 H 0.861 . 1 190 323 23 VAL CA C 65.234 . 1 191 323 23 VAL CB C 32.112 . 1 192 323 23 VAL CG1 C 22.767 . 1 193 323 23 VAL CG2 C 21.686 . 1 194 323 23 VAL N N 120.113 . 1 195 324 24 LYS H H 7.942 . 1 196 324 24 LYS HA H 3.805 . 1 197 324 24 LYS HB2 H 1.895 . 1 198 324 24 LYS HB3 H 1.895 . 1 199 324 24 LYS HG2 H 1.595 . 1 200 324 24 LYS HG3 H 1.314 . 1 201 324 24 LYS HD2 H 1.642 . 1 202 324 24 LYS HD3 H 1.642 . 1 203 324 24 LYS CA C 60.199 . 1 204 324 24 LYS CB C 32.690 . 1 205 324 24 LYS CG C 25.763 . 1 206 324 24 LYS CD C 29.393 . 1 207 324 24 LYS CE C 42.175 . 1 208 324 24 LYS N N 119.928 . 1 209 325 25 GLU H H 8.029 . 1 210 325 25 GLU HA H 3.942 . 1 211 325 25 GLU HB2 H 1.962 . 1 212 325 25 GLU HB3 H 1.962 . 1 213 325 25 GLU HG2 H 2.509 . 1 214 325 25 GLU HG3 H 2.322 . 1 215 325 25 GLU CA C 58.829 . 1 216 325 25 GLU CB C 28.983 . 1 217 325 25 GLU CG C 37.176 . 1 218 325 25 GLU N N 118.058 . 1 219 326 26 ALA H H 8.837 . 1 220 326 26 ALA HA H 3.930 . 1 221 326 26 ALA CA C 55.533 . 1 222 326 26 ALA CB C 18.578 . 1 223 326 26 ALA N N 125.662 . 1 224 327 27 LYS H H 8.036 . 1 225 327 27 LYS HA H 3.880 . 1 226 327 27 LYS HB2 H 1.939 . 1 227 327 27 LYS HB3 H 1.939 . 1 228 327 27 LYS HG2 H 1.484 . 1 229 327 27 LYS HG3 H 1.484 . 1 230 327 27 LYS HD2 H 1.727 . 1 231 327 27 LYS HD3 H 1.727 . 1 232 327 27 LYS CA C 59.161 . 1 233 327 27 LYS CB C 32.983 . 1 234 327 27 LYS CG C 26.963 . 1 235 327 27 LYS CD C 30.535 . 1 236 327 27 LYS CE C 41.663 . 1 237 327 27 LYS N N 113.329 . 1 238 328 28 GLY H H 7.541 . 1 239 328 28 GLY CA C 45.161 . 1 240 328 28 GLY N N 106.572 . 1 241 329 29 PHE H H 7.375 . 1 242 329 29 PHE HA H 4.690 . 1 243 329 29 PHE HB2 H 2.740 . 1 244 329 29 PHE HB3 H 2.740 . 1 245 329 29 PHE HD1 H 7.263 . 1 246 329 29 PHE HD2 H 7.263 . 1 247 329 29 PHE CA C 57.434 . 1 248 329 29 PHE CB C 40.300 . 1 249 329 29 PHE CD1 C 132.616 . 1 250 329 29 PHE CD2 C 132.616 . 1 251 329 29 PHE CE1 C 130.948 . 1 252 329 29 PHE CE2 C 130.948 . 1 253 329 29 PHE N N 120.541 . 1 254 330 30 THR H H 11.016 . 1 255 330 30 THR HA H 4.125 . 1 256 330 30 THR HB H 4.197 . 1 257 330 30 THR CA C 64.042 . 1 258 330 30 THR CB C 69.142 . 1 259 330 30 THR CG2 C 21.938 . 1 260 330 30 THR N N 119.649 . 1 261 331 31 SER H H 9.196 . 1 262 331 31 SER HA H 4.379 . 1 263 331 31 SER HB2 H 3.493 . 1 264 331 31 SER HB3 H 3.168 . 1 265 331 31 SER CA C 61.356 . 1 266 331 31 SER CB C 65.564 . 1 267 331 31 SER N N 120.899 . 1 268 332 32 GLU H H 7.870 . 1 269 332 32 GLU HA H 4.402 . 1 270 332 32 GLU HB2 H 2.029 . 1 271 332 32 GLU HB3 H 2.029 . 1 272 332 32 GLU HG2 H 2.333 . 1 273 332 32 GLU HG3 H 2.231 . 1 274 332 32 GLU CA C 56.062 . 1 275 332 32 GLU CB C 30.160 . 1 276 332 32 GLU CG C 36.110 . 1 277 332 32 GLU N N 121.999 . 1 278 333 33 ILE H H 9.133 . 1 279 333 33 ILE HA H 5.089 . 1 280 333 33 ILE HB H 1.572 . 1 281 333 33 ILE HD1 H 0.788 . 1 282 333 33 ILE CA C 60.513 . 1 283 333 33 ILE CB C 41.969 . 1 284 333 33 ILE CG1 C 26.320 . 1 285 333 33 ILE CG2 C 18.365 . 1 286 333 33 ILE CD1 C 16.303 . 1 287 333 33 ILE N N 129.906 . 1 288 334 34 THR H H 9.741 . 1 289 334 34 THR HA H 4.911 . 1 290 334 34 THR HB H 3.850 . 1 291 334 34 THR CA C 61.359 . 1 292 334 34 THR CB C 71.537 . 1 293 334 34 THR CG2 C 21.725 . 1 294 334 34 THR N N 125.969 . 1 295 335 35 VAL H H 9.304 . 1 296 335 35 VAL HA H 4.851 . 1 297 335 35 VAL HB H 1.804 . 1 298 335 35 VAL HG1 H 0.989 . 1 299 335 35 VAL HG2 H 0.678 . 1 300 335 35 VAL CA C 60.856 . 1 301 335 35 VAL CB C 33.449 . 1 302 335 35 VAL CG1 C 21.963 . 1 303 335 35 VAL CG2 C 21.619 . 1 304 335 35 VAL N N 126.978 . 1 305 336 36 THR H H 8.966 . 1 306 336 36 THR HA H 5.436 . 1 307 336 36 THR HB H 3.745 . 1 308 336 36 THR CA C 60.973 . 1 309 336 36 THR CB C 71.058 . 1 310 336 36 THR CG2 C 20.680 . 1 311 336 36 THR N N 123.085 . 1 312 337 37 SER H H 9.168 . 1 313 337 37 SER HA H 4.747 . 1 314 337 37 SER HB2 H 3.634 . 1 315 337 37 SER HB3 H 3.634 . 1 316 337 37 SER CA C 56.628 . 1 317 337 37 SER CB C 65.239 . 1 318 337 37 SER N N 119.881 . 1 319 338 38 ASN H H 9.919 . 1 320 338 38 ASN HA H 4.368 . 1 321 338 38 ASN HB2 H 2.788 . 1 322 338 38 ASN HB3 H 3.063 . 1 323 338 38 ASN CA C 54.262 . 1 324 338 38 ASN CB C 37.810 . 1 325 338 38 ASN N N 128.649 . 1 326 339 39 GLY H H 8.658 . 1 327 339 39 GLY CA C 45.494 . 1 328 339 39 GLY N N 103.969 . 1 329 340 40 LYS H H 7.963 . 1 330 340 40 LYS HA H 4.643 . 1 331 340 40 LYS HB2 H 1.839 . 1 332 340 40 LYS HB3 H 1.839 . 1 333 340 40 LYS HG2 H 1.490 . 1 334 340 40 LYS HG3 H 1.384 . 1 335 340 40 LYS HD2 H 1.737 . 1 336 340 40 LYS HD3 H 1.737 . 1 337 340 40 LYS CA C 55.020 . 1 338 340 40 LYS CB C 35.207 . 1 339 340 40 LYS CG C 24.972 . 1 340 340 40 LYS CD C 29.262 . 1 341 340 40 LYS CE C 42.191 . 1 342 340 40 LYS N N 124.053 . 1 343 341 41 SER H H 8.505 . 1 344 341 41 SER HA H 5.791 . 1 345 341 41 SER HB2 H 3.605 . 1 346 341 41 SER HB3 H 3.489 . 1 347 341 41 SER CA C 57.009 . 1 348 341 41 SER CB C 66.620 . 1 349 341 41 SER N N 117.412 . 1 350 342 42 ALA H H 9.161 . 1 351 342 42 ALA HA H 4.559 . 1 352 342 42 ALA CA C 51.170 . 1 353 342 42 ALA CB C 23.722 . 1 354 342 42 ALA N N 124.299 . 1 355 343 43 SER H H 8.219 . 1 356 343 43 SER HA H 4.789 . 1 357 343 43 SER HB2 H 4.096 . 1 358 343 43 SER HB3 H 3.677 . 1 359 343 43 SER CA C 57.203 . 1 360 343 43 SER CB C 64.046 . 1 361 343 43 SER N N 114.489 . 1 362 344 44 ALA H H 8.415 . 1 363 344 44 ALA HA H 4.189 . 1 364 344 44 ALA CA C 52.658 . 1 365 344 44 ALA CB C 20.200 . 1 366 344 44 ALA N N 127.163 . 1 367 345 45 LYS H H 7.687 . 1 368 345 45 LYS HA H 4.311 . 1 369 345 45 LYS HB2 H 1.451 . 1 370 345 45 LYS HB3 H 2.208 . 1 371 345 45 LYS HG2 H 0.864 . 1 372 345 45 LYS HD2 H 1.739 . 1 373 345 45 LYS HD3 H 1.804 . 1 374 345 45 LYS CA C 55.802 . 1 375 345 45 LYS CB C 33.148 . 1 376 345 45 LYS CG C 27.047 . 1 377 345 45 LYS CD C 30.199 . 1 378 345 45 LYS CE C 42.150 . 1 379 345 45 LYS N N 108.619 . 1 380 346 46 SER H H 7.188 . 1 381 346 46 SER HA H 5.110 . 1 382 346 46 SER HB2 H 3.867 . 1 383 346 46 SER HB3 H 3.867 . 1 384 346 46 SER CA C 55.051 . 1 385 346 46 SER CB C 64.795 . 1 386 346 46 SER N N 114.697 . 1 387 347 47 LEU H H 8.980 . 1 388 347 47 LEU HA H 4.020 . 1 389 347 47 LEU HB2 H 1.841 . 1 390 347 47 LEU HB3 H 1.841 . 1 391 347 47 LEU HG H 1.475 . 1 392 347 47 LEU HD1 H 0.832 . 1 393 347 47 LEU HD2 H 0.828 . 1 394 347 47 LEU CA C 55.832 . 1 395 347 47 LEU CB C 42.283 . 1 396 347 47 LEU CG C 29.384 . 1 397 347 47 LEU CD1 C 25.959 . 1 398 347 47 LEU CD2 C 23.299 . 1 399 347 47 LEU N N 131.759 . 1 400 348 48 PHE H H 8.385 . 1 401 348 48 PHE HA H 4.104 . 1 402 348 48 PHE HB2 H 2.897 . 1 403 348 48 PHE HB3 H 2.983 . 1 404 348 48 PHE HD1 H 7.040 . 1 405 348 48 PHE HD2 H 7.040 . 1 406 348 48 PHE CA C 60.981 . 1 407 348 48 PHE CB C 39.005 . 1 408 348 48 PHE CD1 C 131.963 . 1 409 348 48 PHE CD2 C 131.963 . 1 410 348 48 PHE N N 116.329 . 1 411 349 49 LYS H H 7.833 . 1 412 349 49 LYS HA H 4.246 . 1 413 349 49 LYS HB2 H 1.953 . 1 414 349 49 LYS HB3 H 1.953 . 1 415 349 49 LYS HG2 H 1.552 . 1 416 349 49 LYS HG3 H 1.552 . 1 417 349 49 LYS HD2 H 1.696 . 1 418 349 49 LYS HD3 H 1.827 . 1 419 349 49 LYS CA C 57.658 . 1 420 349 49 LYS CB C 31.969 . 1 421 349 49 LYS CG C 25.017 . 1 422 349 49 LYS CD C 28.447 . 1 423 349 49 LYS CE C 42.317 . 1 424 349 49 LYS N N 117.450 . 1 425 350 50 LEU H H 8.670 . 1 426 350 50 LEU HA H 3.736 . 1 427 350 50 LEU HB2 H 1.858 . 1 428 350 50 LEU HB3 H 1.559 . 1 429 350 50 LEU HG H 1.665 . 1 430 350 50 LEU HD1 H 0.771 . 1 431 350 50 LEU HD2 H 0.773 . 1 432 350 50 LEU CA C 58.666 . 1 433 350 50 LEU CB C 42.628 . 1 434 350 50 LEU CG C 26.897 . 1 435 350 50 LEU CD1 C 26.764 . 1 436 350 50 LEU CD2 C 24.536 . 1 437 350 50 LEU N N 125.234 . 1 438 351 51 GLN H H 7.867 . 1 439 351 51 GLN HA H 4.099 . 1 440 351 51 GLN HB2 H 2.083 . 1 441 351 51 GLN HB3 H 2.083 . 1 442 351 51 GLN HG2 H 2.352 . 1 443 351 51 GLN HG3 H 2.352 . 1 444 351 51 GLN CA C 58.238 . 1 445 351 51 GLN CB C 28.978 . 1 446 351 51 GLN CG C 34.511 . 1 447 351 51 GLN N N 112.289 . 1 448 352 52 THR H H 7.570 . 1 449 352 52 THR CA C 63.555 . 1 450 352 52 THR CB C 70.209 . 1 451 352 52 THR CG2 C 21.494 . 1 452 352 52 THR N N 110.209 . 1 453 353 53 LEU H H 7.516 . 1 454 353 53 LEU HA H 4.220 . 1 455 353 53 LEU HB2 H 1.317 . 1 456 353 53 LEU HB3 H 1.850 . 1 457 353 53 LEU HG H 1.730 . 1 458 353 53 LEU HD1 H 0.784 . 1 459 353 53 LEU HD2 H 0.655 . 1 460 353 53 LEU CA C 55.049 . 1 461 353 53 LEU CB C 42.437 . 1 462 353 53 LEU CG C 27.014 . 1 463 353 53 LEU CD1 C 26.257 . 1 464 353 53 LEU CD2 C 22.607 . 1 465 353 53 LEU N N 121.706 . 1 466 354 54 GLY H H 8.492 . 1 467 354 54 GLY CA C 46.778 . 1 468 354 54 GLY N N 108.885 . 1 469 355 55 LEU H H 8.504 . 1 470 355 55 LEU HA H 4.289 . 1 471 355 55 LEU HB2 H 1.337 . 1 472 355 55 LEU HB3 H 1.676 . 1 473 355 55 LEU HG H 1.445 . 1 474 355 55 LEU HD1 H 0.779 . 1 475 355 55 LEU HD2 H 0.653 . 1 476 355 55 LEU CA C 53.624 . 1 477 355 55 LEU CB C 41.233 . 1 478 355 55 LEU CG C 25.899 . 1 479 355 55 LEU CD1 C 26.246 . 1 480 355 55 LEU CD2 C 23.110 . 1 481 355 55 LEU N N 127.042 . 1 482 356 56 THR H H 7.201 . 1 483 356 56 THR HA H 4.220 . 1 484 356 56 THR HB H 4.336 . 1 485 356 56 THR CA C 60.623 . 1 486 356 56 THR CB C 70.600 . 1 487 356 56 THR CG2 C 22.483 . 1 488 356 56 THR N N 110.927 . 1 489 357 57 GLN H H 8.957 . 1 490 357 57 GLN HA H 3.619 . 1 491 357 57 GLN HB2 H 1.952 . 1 492 357 57 GLN HB3 H 2.120 . 1 493 357 57 GLN HG2 H 2.125 . 1 494 357 57 GLN HG3 H 2.125 . 1 495 357 57 GLN CA C 58.575 . 1 496 357 57 GLN CB C 27.945 . 1 497 357 57 GLN CG C 33.958 . 1 498 357 57 GLN N N 123.061 . 1 499 358 58 GLY H H 9.321 . 1 500 358 58 GLY CA C 44.650 . 1 501 358 58 GLY N N 116.728 . 1 502 359 59 THR H H 7.904 . 1 503 359 59 THR HA H 4.007 . 1 504 359 59 THR HB H 4.038 . 1 505 359 59 THR CA C 64.372 . 1 506 359 59 THR CB C 69.436 . 1 507 359 59 THR CG2 C 21.998 . 1 508 359 59 THR N N 119.525 . 1 509 360 60 VAL H H 8.679 . 1 510 360 60 VAL HA H 4.441 . 1 511 360 60 VAL HB H 1.915 . 1 512 360 60 VAL HG1 H 0.986 . 1 513 360 60 VAL HG2 H 0.763 . 1 514 360 60 VAL CA C 62.348 . 1 515 360 60 VAL CB C 31.958 . 1 516 360 60 VAL CG1 C 21.069 . 1 517 360 60 VAL CG2 C 21.228 . 1 518 360 60 VAL N N 128.880 . 1 519 361 61 VAL H H 9.272 . 1 520 361 61 VAL HA H 5.050 . 1 521 361 61 VAL HB H 1.999 . 1 522 361 61 VAL HG1 H 0.781 . 1 523 361 61 VAL HG2 H 0.744 . 1 524 361 61 VAL CA C 58.716 . 1 525 361 61 VAL CB C 34.378 . 1 526 361 61 VAL CG1 C 22.877 . 1 527 361 61 VAL CG2 C 20.514 . 1 528 361 61 VAL N N 125.778 . 1 529 362 62 THR H H 8.869 . 1 530 362 62 THR HA H 4.816 . 1 531 362 62 THR HB H 3.811 . 1 532 362 62 THR CA C 62.507 . 1 533 362 62 THR CB C 70.097 . 1 534 362 62 THR CG2 C 21.791 . 1 535 362 62 THR N N 118.467 . 1 536 363 63 ILE H H 9.035 . 1 537 363 63 ILE HA H 4.801 . 1 538 363 63 ILE HB H 1.826 . 1 539 363 63 ILE HD1 H 0.928 . 1 540 363 63 ILE CA C 60.684 . 1 541 363 63 ILE CB C 38.474 . 1 542 363 63 ILE CG1 C 31.093 . 1 543 363 63 ILE CG2 C 18.036 . 1 544 363 63 ILE CD1 C 13.891 . 1 545 363 63 ILE N N 129.932 . 1 546 364 64 SER H H 9.103 . 1 547 364 64 SER HA H 5.572 . 1 548 364 64 SER HB2 H 3.666 . 1 549 364 64 SER HB3 H 3.666 . 1 550 364 64 SER CA C 56.005 . 1 551 364 64 SER CB C 65.960 . 1 552 364 64 SER N N 121.847 . 1 553 365 65 ALA H H 9.213 . 1 554 365 65 ALA HA H 5.640 . 1 555 365 65 ALA CA C 50.244 . 1 556 365 65 ALA CB C 25.272 . 1 557 365 65 ALA N N 124.759 . 1 558 366 66 GLU H H 8.348 . 1 559 366 66 GLU HA H 5.331 . 1 560 366 66 GLU HB2 H 1.914 . 1 561 366 66 GLU HB3 H 1.982 . 1 562 366 66 GLU HG2 H 2.162 . 1 563 366 66 GLU HG3 H 2.102 . 1 564 366 66 GLU CA C 54.244 . 1 565 366 66 GLU CB C 33.530 . 1 566 366 66 GLU CG C 36.845 . 1 567 366 66 GLU N N 119.604 . 1 568 367 67 GLY H H 10.228 . 1 569 367 67 GLY CA C 45.217 . 1 570 367 67 GLY N N 119.409 . 1 571 368 68 GLU H H 9.057 . 1 572 368 68 GLU HA H 4.000 . 1 573 368 68 GLU HB2 H 1.975 . 1 574 368 68 GLU HB3 H 1.975 . 1 575 368 68 GLU HG2 H 2.262 . 1 576 368 68 GLU HG3 H 2.262 . 1 577 368 68 GLU CA C 59.379 . 1 578 368 68 GLU CB C 29.036 . 1 579 368 68 GLU CG C 36.083 . 1 580 368 68 GLU N N 119.517 . 1 581 369 69 ASP H H 7.227 . 1 582 369 69 ASP HA H 4.890 . 1 583 369 69 ASP HB2 H 2.630 . 1 584 369 69 ASP HB3 H 3.285 . 1 585 369 69 ASP CA C 50.965 . 1 586 369 69 ASP CB C 39.826 . 1 587 369 69 ASP N N 114.836 . 1 588 370 70 GLU H H 6.863 . 1 589 370 70 GLU HA H 3.755 . 1 590 370 70 GLU HB2 H 2.718 . 1 591 370 70 GLU HB3 H 2.718 . 1 592 370 70 GLU HG2 H 2.092 . 1 593 370 70 GLU HG3 H 2.718 . 1 594 370 70 GLU CA C 59.791 . 1 595 370 70 GLU CB C 28.039 . 1 596 370 70 GLU CG C 34.653 . 1 597 370 70 GLU N N 117.029 . 1 598 371 71 GLN H H 7.736 . 1 599 371 71 GLN HA H 3.245 . 1 600 371 71 GLN HB2 H 1.387 . 1 601 371 71 GLN HB3 H 1.489 . 1 602 371 71 GLN HG2 H 1.046 . 1 603 371 71 GLN HG3 H 1.046 . 1 604 371 71 GLN CA C 58.795 . 1 605 371 71 GLN CB C 26.887 . 1 606 371 71 GLN CG C 32.327 . 1 607 371 71 GLN N N 120.392 . 1 608 372 72 LYS H H 7.551 . 1 609 372 72 LYS HA H 3.842 . 1 610 372 72 LYS HB2 H 1.758 . 1 611 372 72 LYS HB3 H 1.793 . 1 612 372 72 LYS HG2 H 1.424 . 1 613 372 72 LYS HG3 H 1.506 . 1 614 372 72 LYS HD2 H 1.739 . 1 615 372 72 LYS HD3 H 1.739 . 1 616 372 72 LYS CA C 58.510 . 1 617 372 72 LYS CB C 32.332 . 1 618 372 72 LYS CG C 25.070 . 1 619 372 72 LYS CD C 29.200 . 1 620 372 72 LYS CE C 42.264 . 1 621 372 72 LYS N N 119.582 . 1 622 373 73 ALA H H 8.369 . 1 623 373 73 ALA HA H 1.911 . 1 624 373 73 ALA CA C 53.886 . 1 625 373 73 ALA CB C 18.456 . 1 626 373 73 ALA N N 121.561 . 1 627 374 74 VAL H H 7.247 . 1 628 374 74 VAL HA H 3.231 . 1 629 374 74 VAL HB H 2.151 . 1 630 374 74 VAL HG1 H 1.131 . 1 631 374 74 VAL HG2 H 0.934 . 1 632 374 74 VAL CA C 67.393 . 1 633 374 74 VAL CB C 31.950 . 1 634 374 74 VAL CG1 C 24.454 . 1 635 374 74 VAL CG2 C 22.914 . 1 636 374 74 VAL N N 116.556 . 1 637 375 75 GLU H H 8.267 . 1 638 375 75 GLU HA H 3.805 . 1 639 375 75 GLU HB2 H 2.047 . 1 640 375 75 GLU HB3 H 1.895 . 1 641 375 75 GLU HG2 H 2.500 . 1 642 375 75 GLU HG3 H 2.207 . 1 643 375 75 GLU CA C 60.224 . 1 644 375 75 GLU CB C 29.464 . 1 645 375 75 GLU CG C 37.330 . 1 646 375 75 GLU N N 117.148 . 1 647 376 76 HIS H H 8.224 . 1 648 376 76 HIS HA H 4.191 . 1 649 376 76 HIS HB2 H 3.079 . 1 650 376 76 HIS HB3 H 3.217 . 1 651 376 76 HIS HD2 H 6.642 . 1 652 376 76 HIS CA C 60.046 . 1 653 376 76 HIS CB C 32.449 . 1 654 376 76 HIS CD2 C 116.337 . 1 655 376 76 HIS N N 119.206 . 1 656 377 77 LEU H H 7.984 . 1 657 377 77 LEU HA H 4.002 . 1 658 377 77 LEU HB2 H 1.535 . 1 659 377 77 LEU HB3 H 1.802 . 1 660 377 77 LEU HG H 1.903 . 1 661 377 77 LEU HD1 H 0.577 . 1 662 377 77 LEU HD2 H 0.212 . 1 663 377 77 LEU CA C 57.547 . 1 664 377 77 LEU CB C 40.854 . 1 665 377 77 LEU CG C 26.844 . 1 666 377 77 LEU CD1 C 26.554 . 1 667 377 77 LEU CD2 C 20.661 . 1 668 377 77 LEU N N 119.809 . 1 669 378 78 VAL H H 8.946 . 1 670 378 78 VAL HA H 3.557 . 1 671 378 78 VAL HB H 2.110 . 1 672 378 78 VAL HG1 H 0.977 . 1 673 378 78 VAL HG2 H 0.919 . 1 674 378 78 VAL CA C 66.947 . 1 675 378 78 VAL CB C 31.578 . 1 676 378 78 VAL CG1 C 23.539 . 1 677 378 78 VAL CG2 C 21.088 . 1 678 378 78 VAL N N 120.501 . 1 679 379 79 LYS H H 7.263 . 1 680 379 79 LYS HA H 3.981 . 1 681 379 79 LYS HB2 H 1.811 . 1 682 379 79 LYS HB3 H 1.877 . 1 683 379 79 LYS HG2 H 1.508 . 1 684 379 79 LYS HG3 H 1.312 . 1 685 379 79 LYS HD2 H 1.640 . 1 686 379 79 LYS HD3 H 1.640 . 1 687 379 79 LYS CA C 59.437 . 1 688 379 79 LYS CB C 32.016 . 1 689 379 79 LYS CG C 24.889 . 1 690 379 79 LYS CD C 29.330 . 1 691 379 79 LYS CE C 41.871 . 1 692 379 79 LYS N N 121.449 . 1 693 380 80 LEU H H 7.826 . 1 694 380 80 LEU HA H 4.002 . 1 695 380 80 LEU HB2 H 1.615 . 1 696 380 80 LEU HB3 H 1.838 . 1 697 380 80 LEU HG H 1.617 . 1 698 380 80 LEU HD1 H 0.865 . 1 699 380 80 LEU HD2 H 0.888 . 1 700 380 80 LEU CA C 57.488 . 1 701 380 80 LEU CB C 42.194 . 1 702 380 80 LEU CG C 26.836 . 1 703 380 80 LEU CD1 C 26.009 . 1 704 380 80 LEU CD2 C 24.520 . 1 705 380 80 LEU N N 119.535 . 1 706 381 81 MET H H 7.990 . 1 707 381 81 MET HA H 3.995 . 1 708 381 81 MET HB2 H 2.022 . 1 709 381 81 MET HB3 H 2.257 . 1 710 381 81 MET HG2 H 2.535 . 1 711 381 81 MET HG3 H 2.462 . 1 712 381 81 MET CA C 58.773 . 1 713 381 81 MET CB C 33.840 . 1 714 381 81 MET CG C 32.210 . 1 715 381 81 MET CE C 24.990 . 1 716 381 81 MET N N 116.889 . 1 717 382 82 ALA H H 7.659 . 1 718 382 82 ALA HA H 4.282 . 1 719 382 82 ALA CA C 53.670 . 1 720 382 82 ALA CB C 18.999 . 1 721 382 82 ALA N N 118.929 . 1 722 383 83 GLU H H 7.823 . 1 723 383 83 GLU HA H 4.403 . 1 724 383 83 GLU HB2 H 2.026 . 1 725 383 83 GLU HB3 H 2.139 . 1 726 383 83 GLU HG2 H 2.350 . 1 727 383 83 GLU HG3 H 2.350 . 1 728 383 83 GLU CA C 56.005 . 1 729 383 83 GLU CB C 30.784 . 1 730 383 83 GLU CG C 36.489 . 1 731 383 83 GLU N N 117.106 . 1 732 384 84 LEU H H 7.236 . 1 733 384 84 LEU HA H 4.239 . 1 734 384 84 LEU HB2 H 1.407 . 1 735 384 84 LEU HB3 H 1.778 . 1 736 384 84 LEU HG H 2.032 . 1 737 384 84 LEU HD1 H 0.937 . 1 738 384 84 LEU HD2 H 0.871 . 1 739 384 84 LEU CA C 56.000 . 1 740 384 84 LEU CB C 43.082 . 1 741 384 84 LEU CG C 26.227 . 1 742 384 84 LEU CD1 C 26.473 . 1 743 384 84 LEU CD2 C 23.353 . 1 744 384 84 LEU N N 122.297 . 1 745 385 85 GLU H H 7.920 . 1 746 385 85 GLU HA H 4.249 . 1 747 385 85 GLU HB2 H 2.052 . 1 748 385 85 GLU HB3 H 1.939 . 1 749 385 85 GLU HG2 H 2.187 . 1 750 385 85 GLU HG3 H 2.187 . 1 751 385 85 GLU CA C 57.610 . 1 752 385 85 GLU CB C 32.577 . 1 753 385 85 GLU CG C 36.416 . 1 754 385 85 GLU N N 125.644 . 1 stop_ save_