data_17274 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the IIA(Chitobiose)-HPr Complex of the N,N'-Diacetylchitobiose Branch of the Escherichia coli Phosphotransferase System ; _BMRB_accession_number 17274 _BMRB_flat_file_name bmr17274.str _Entry_type original _Submission_date 2010-11-02 _Accession_date 2010-11-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1-103, 201-303 and 401-503 are the subunits of IIA and are identical, and 601-685 is the subunit of HPr.' 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 G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 853 "13C chemical shifts" 689 "15N chemical shifts" 181 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-21 update BMRB 'update entry citation' 2012-05-22 original author 'original release' stop_ _Original_release_date 2015-07-24 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(CHITOBIOSE)-HPr COMPLEX OF THE N,N'-DIACETYLCHITOBOISE BRANCE OF THE E. COLI PHOSPHOTRANSFERASE SYSTEM" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Chain 1' $EII-A(CHITOBIOSE) 'Chain 4' $HPr 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_EII-A(CHITOBIOSE) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EII-A(CHITOBIOSE) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; AEELEEVVMGLIINSGQARS LAYAALKQAKQGDFAAAKAM MDQSRMALNEAHLVQTKLIE GDAGEGKMKVSLVLVEAQLH 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 GLU 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 2015-07-29 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 18379 entity_1 100.00 103 99.03 99.03 2.98e-62 PDB 1WCR "Trimeric Structure Of The Enzyme Iia From Escherichia Coli Phosphotransferase System Specific For N,N'- Diacetylchitobiose" 100.00 103 99.03 99.03 2.98e-62 PDB 2LRK "Solution Structures Of The Iia(Chitobiose)-Hpr Complex Of The N,N'- Diacetylchitobiose" 100.00 103 100.00 100.00 3.33e-63 PDB 2LRL "Solution Structures Of The Iia(Chitobiose)-Hpr Complex Of The N,N'- Diacetylchitobiose Branch Of The Escherichia Coli Phosphotr" 100.00 103 99.03 99.03 2.98e-62 PDB 2WWV "Nmr Structure Of The Iiachitobiose-Iibchitobiose Complex Of The N,N'-Diacetylchitoboise Brance Of The E. Coli Phosphotransferas" 100.00 103 100.00 100.00 3.33e-63 PDB 2WY2 "Nmr Structure Of The Iiachitobiose-Iibchitobiose Phosphoryl Transition State Complex Of The N,N'-Diacetylchitoboise Brance Of T" 100.00 103 99.03 99.03 2.98e-62 DBJ BAA15517 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli str. K12 substr. W3110]" 100.00 116 98.06 98.06 4.24e-61 DBJ BAB35865 "PEP-dependent phosphotransferase enzyme III for cellobiose [Escherichia coli O157:H7 str. Sakai]" 100.00 116 98.06 98.06 4.24e-61 DBJ BAG77430 "PTS system cellobiose-specific IIA component [Escherichia coli SE11]" 100.00 116 98.06 98.06 4.24e-61 DBJ BAI25752 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli O26:H11 str. 11368]" 100.00 116 97.09 97.09 9.46e-60 DBJ BAI30730 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli O103:H2 str. 12009]" 100.00 116 98.06 98.06 4.24e-61 EMBL CAP76230 "N,N'-diacetylchitobiose-specific phosphotransferase [Escherichia coli LF82]" 100.00 116 98.06 98.06 4.24e-61 EMBL CAQ32210 "chbA, subunit of EIIChb [Escherichia coli BL21(DE3)]" 100.00 116 98.06 98.06 4.24e-61 EMBL CAQ98653 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli IAI1]" 100.00 116 98.06 98.06 4.24e-61 EMBL CAR03096 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli S88]" 100.00 116 97.09 97.09 1.30e-60 EMBL CAR08131 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli ED1a]" 100.00 116 97.09 97.09 1.30e-60 GB AAA23551 "PTS enzyme III cel [Escherichia coli]" 92.23 116 97.89 97.89 9.07e-56 GB AAA23552 "PTS enzyme III cel [Escherichia coli]" 100.00 116 98.06 98.06 4.24e-61 GB AAA23553 "PTS enzyme III cel [Escherichia coli]" 100.00 116 98.06 98.06 4.24e-61 GB AAA23554 "PTS enzyme III cel [Escherichia coli]" 100.00 116 98.06 98.06 4.24e-61 GB AAA23555 "PTS enzyme III cel [Escherichia coli]" 100.00 116 98.06 98.06 4.24e-61 REF NP_310469 "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIA [Escherichia coli O157:H7 str. Sakai]" 100.00 116 98.06 98.06 4.24e-61 REF NP_416250 "N,N'-diacetylchitobiose-specific enzyme IIA component of PTS [Escherichia coli str. K-12 substr. MG1655]" 100.00 116 98.06 98.06 4.24e-61 REF NP_707375 "PTS system N,N'-diacetylchitobiose-specific transporter subunit IIA [Shigella flexneri 2a str. 301]" 100.00 116 98.06 98.06 4.24e-61 REF WP_000522898 "PTS N'-diacetylchitobiose transporter subunit IIA [Shigella flexneri]" 92.23 95 97.89 97.89 7.53e-56 REF WP_000968907 "PTS N'-diacetylchitobiose transporter subunit IIA [Escherichia coli]" 100.00 116 98.06 98.06 4.89e-61 SP P69791 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 98.06 98.06 4.24e-61 SP P69792 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 98.06 98.06 4.24e-61 SP P69793 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 98.06 98.06 4.24e-61 SP P69794 "RecName: Full=N,N'-diacetylchitobiose-specific phosphotransferase enzyme IIA component; AltName: Full=EIIA-Chb; AltName: Full=E" 100.00 116 98.06 98.06 4.24e-61 stop_ save_ save_HPr _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HPr _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 85 _Mol_residue_sequence ; MFQQEVTITAPNGLHTRPAA QFVKEAKGFTSEITVTSNGK SASAKSLFKLQTLGLTQGTV VTISAEGEDEQKAVEHLVKL MAELE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 601 MET 2 602 PHE 3 603 GLN 4 604 GLN 5 605 GLU 6 606 VAL 7 607 THR 8 608 ILE 9 609 THR 10 610 ALA 11 611 PRO 12 612 ASN 13 613 GLY 14 614 LEU 15 615 HIS 16 616 THR 17 617 ARG 18 618 PRO 19 619 ALA 20 620 ALA 21 621 GLN 22 622 PHE 23 623 VAL 24 624 LYS 25 625 GLU 26 626 ALA 27 627 LYS 28 628 GLY 29 629 PHE 30 630 THR 31 631 SER 32 632 GLU 33 633 ILE 34 634 THR 35 635 VAL 36 636 THR 37 637 SER 38 638 ASN 39 639 GLY 40 640 LYS 41 641 SER 42 642 ALA 43 643 SER 44 644 ALA 45 645 LYS 46 646 SER 47 647 LEU 48 648 PHE 49 649 LYS 50 650 LEU 51 651 GLN 52 652 THR 53 653 LEU 54 654 GLY 55 655 LEU 56 656 THR 57 657 GLN 58 658 GLY 59 659 THR 60 660 VAL 61 661 VAL 62 662 THR 63 663 ILE 64 664 SER 65 665 ALA 66 666 GLU 67 667 GLY 68 668 GLU 69 669 ASP 70 670 GLU 71 671 GLN 72 672 LYS 73 673 ALA 74 674 VAL 75 675 GLU 76 676 HIS 77 677 LEU 78 678 VAL 79 679 LYS 80 680 LEU 81 681 MET 82 682 ALA 83 683 GLU 84 684 LEU 85 685 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EII-A(CHITOBIOSE) 'E. coli' 562 Bacteria . Escherichia coli $HPr '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 $EII-A(CHITOBIOSE) 'purified from the natural source' . Escherichia coli . pET11a $HPr 'purified from the natural source' . Escherichia coli . pET11a 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 $EII-A(CHITOBIOSE) 3 mM [13CH3-ILV]/[2H/13C/15N] $HPr 1 mM '[1H-Leu, Met, Try]/[2H/12C/14N]' 'sodium phosphate' 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_IIA(H89E)_Free _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EII-A(CHITOBIOSE) 3 mM [13CH3-ILV]/[2H/13C/15N] 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Free_HPr _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPr 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Complex_HPr _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPr 1 mM '[U-100% 13C; U-100% 15N]' $EII-A(CHITOBIOSE) 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Complex_HPr_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPr 1 mM '[U-100% 13C; U-100% 15N]' $EII-A(CHITOBIOSE) 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Free_HPr_in_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPr 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address '(MARS) Jung, Zweckstetter' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_isotope-filtered/isotope-separated_intermolecular_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_isotope-filtered/isotope-separated_intermolecular_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered/isotope-separated intermolecular NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $IIA(H89E)_Free save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Free_HPr save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Free_HPr save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Free_HPr save_ save_3D_HN(COCA)CB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $Free_HPr save_ save_3D_HN(CA)CB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $Free_HPr save_ save_3D_HNCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Complex_HPr save_ save_3D_HN(CO)CA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Complex_HPr save_ save_3D_(COCA)CB_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (COCA)CB' _Sample_label $Complex_HPr save_ save_3D_(CA)CB_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (CA)CB' _Sample_label $Complex_HPr save_ save_3D_1H-13C_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Complex_HPr save_ save_3D_H(CCO)NH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Complex_HPr save_ save_3D_H(CCO)NH_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Free_HPr save_ save_3D_H(CCO)NH_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Free_HPr_in_D2O save_ save_3D_H(CCO)NH_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Complex_HPr_in_D2O 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' 0.0 . M pH 7.4 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.000000000 water N 15 protons ppm 4.7 internal indirect . . . 0.101329118 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $MARS $PIPP $NMRPipe $SPARKY stop_ loop_ _Experiment_label '3D H(CCO)NH' '3D 1H-13C NOESY' '3D HNCA' '3D HN(CO)CA' '3D (COCA)CB' '3D (CA)CB' stop_ loop_ _Sample_label $IIA(H89E)_Free $Free_HPr $Complex_HPr $Free_HPr_in_D2O $Complex_HPr_in_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Chain 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 . 2 3 2 2 GLU HB3 H 2.110 . 2 4 2 2 GLU HG2 H 2.282 . 2 5 2 2 GLU HG3 H 2.282 . 2 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 . 2 13 3 3 GLU HB3 H 2.110 . 2 14 3 3 GLU HG2 H 2.280 . 2 15 3 3 GLU HG3 H 2.340 . 2 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 . 2 24 4 4 LEU HB3 H 1.775 . 2 25 4 4 LEU HD1 H 0.919 . 2 26 4 4 LEU HD2 H 0.952 . 2 27 4 4 LEU HG H 1.650 . 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 CD1 C 24.947 . 2 32 4 4 LEU CD2 C 24.668 . 2 33 4 4 LEU CG C 27.242 . 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 . 2 38 5 5 GLU HB3 H 2.125 . 2 39 5 5 GLU HG2 H 2.338 . 2 40 5 5 GLU HG3 H 2.367 . 2 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 . 2 49 6 6 GLU HB3 H 2.150 . 2 50 6 6 GLU HG2 H 2.365 . 2 51 6 6 GLU HG3 H 2.365 . 2 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 . 2 61 7 7 VAL HG2 H 1.043 . 2 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 . 2 66 7 7 VAL CG2 C 22.256 . 2 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 . 2 72 8 8 VAL HG2 H 1.029 . 2 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 . 2 77 8 8 VAL CG2 C 23.632 . 2 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 . 2 82 9 9 MET HB3 H 2.183 . 2 83 9 9 MET HG2 H 2.680 . 2 84 9 9 MET HG3 H 2.680 . 2 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 . 2 97 11 11 LEU HB3 H 1.970 . 2 98 11 11 LEU HD1 H 0.913 . 2 99 11 11 LEU HD2 H 0.928 . 2 100 11 11 LEU HG H 1.914 . 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 . 2 105 11 11 LEU CD2 C 24.712 . 2 106 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 . 2 111 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 CD1 C 13.363 . 1 115 12 12 ILE CG1 C 28.957 . 1 116 12 12 ILE CG2 C 15.492 . 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 . 2 122 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 CD1 C 12.482 . 1 126 13 13 ILE CG1 C 28.452 . 1 127 13 13 ILE CG2 C 16.532 . 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 . 2 132 14 14 ASN HB3 H 3.000 . 2 133 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 . 2 149 17 17 GLN HB3 H 2.300 . 2 150 17 17 GLN HG2 H 2.453 . 2 151 17 17 GLN HG3 H 2.510 . 2 152 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 . 2 166 19 19 ARG HB3 H 2.150 . 2 167 19 19 ARG HD2 H 3.216 . 2 168 19 19 ARG HD3 H 3.216 . 2 169 19 19 ARG HG2 H 1.655 . 2 170 19 19 ARG HG3 H 1.655 . 2 171 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 CD C 44.203 . 1 175 19 19 ARG CG C 27.322 . 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 . 2 180 20 20 SER HB3 H 4.050 . 2 181 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 . 2 188 21 21 LEU HB3 H 1.800 . 2 189 21 21 LEU HD1 H 0.821 . 2 190 21 21 LEU HD2 H 0.916 . 2 191 21 21 LEU HG H 1.690 . 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 . 2 196 21 21 LEU CD2 C 23.242 . 2 197 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 . 2 207 23 23 TYR HB3 H 3.020 . 2 208 23 23 TYR HD1 H 7.190 . 3 209 23 23 TYR HD2 H 7.190 . 3 210 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 . 3 214 23 23 TYR CD2 C 132.619 . 3 215 23 23 TYR CE1 C 119.604 . 3 216 23 23 TYR CE2 C 119.604 . 3 217 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 HD1 H 0.904 . 2 233 26 26 LEU HD2 H 1.026 . 2 234 26 26 LEU HG H 1.480 . 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 CD1 C 23.534 . 2 239 26 26 LEU CD2 C 26.343 . 2 240 26 26 LEU CG C 27.442 . 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 . 2 245 27 27 LYS HB3 H 1.950 . 2 246 27 27 LYS HD2 H 1.660 . 2 247 27 27 LYS HD3 H 1.660 . 2 248 27 27 LYS HG2 H 1.320 . 2 249 27 27 LYS HG3 H 1.540 . 2 250 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 CD C 29.292 . 1 254 27 27 LYS CG C 25.322 . 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 . 2 258 28 28 GLN HG3 H 2.490 . 2 259 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 . 2 273 30 30 LYS HB3 H 1.700 . 2 274 30 30 LYS HD2 H 1.570 . 2 275 30 30 LYS HD3 H 1.470 . 2 276 30 30 LYS HG2 H 1.295 . 2 277 30 30 LYS HG3 H 1.295 . 2 278 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 CD C 29.932 . 1 282 30 30 LYS CE C 41.252 . 1 283 30 30 LYS CG C 24.622 . 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 . 2 288 31 31 GLN HB3 H 2.160 . 2 289 31 31 GLN HG2 H 2.430 . 2 290 31 31 GLN HG3 H 2.430 . 2 291 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 . 2 303 33 33 ASP HB3 H 2.260 . 2 304 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 . 2 311 34 34 PHE HB3 H 3.190 . 2 312 34 34 PHE HD1 H 7.276 . 2 313 34 34 PHE HD2 H 7.303 . 2 314 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 . 2 318 34 34 PHE CD2 C 131.138 . 2 319 34 34 PHE CE1 C 131.495 . 2 320 34 34 PHE CE2 C 131.495 . 2 321 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 . 2 343 38 38 LYS HB3 H 2.020 . 2 344 38 38 LYS HD2 H 1.725 . 2 345 38 38 LYS HD3 H 1.725 . 2 346 38 38 LYS HG2 H 1.510 . 2 347 38 38 LYS HG3 H 1.660 . 2 348 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 CD C 29.082 . 1 352 38 38 LYS CG C 25.632 . 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 . 2 363 40 40 MET HB3 H 2.035 . 2 364 40 40 MET HG2 H 2.150 . 2 365 40 40 MET HG3 H 2.150 . 2 366 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 . 2 374 41 41 MET HB3 H 2.175 . 2 375 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 . 2 382 42 42 ASP HB3 H 2.938 . 2 383 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 . 2 390 43 43 GLN HB3 H 2.125 . 2 391 43 43 GLN HG2 H 2.420 . 2 392 43 43 GLN HG3 H 2.600 . 2 393 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 . 2 406 45 45 ARG HB3 H 2.217 . 2 407 45 45 ARG HD2 H 3.178 . 2 408 45 45 ARG HD3 H 3.329 . 2 409 45 45 ARG HG2 H 1.540 . 2 410 45 45 ARG HG3 H 1.633 . 2 411 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 CD C 43.356 . 1 415 45 45 ARG CG C 27.342 . 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 . 2 420 46 46 MET HB3 H 2.780 . 2 421 46 46 MET HG2 H 2.218 . 2 422 46 46 MET HG3 H 2.218 . 2 423 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 . 2 436 48 48 LEU HB3 H 1.665 . 2 437 48 48 LEU HD1 H 0.877 . 2 438 48 48 LEU HD2 H 0.940 . 2 439 48 48 LEU HG H 1.729 . 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 . 2 444 48 48 LEU CD2 C 25.220 . 2 445 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 . 2 449 49 49 ASN HB3 H 3.000 . 2 450 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 . 2 456 50 50 GLU HB3 H 2.170 . 2 457 50 50 GLU HG2 H 2.360 . 2 458 50 50 GLU HG3 H 2.360 . 2 459 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 . 2 473 52 52 HIS HB3 H 3.300 . 2 474 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 . 2 481 53 53 LEU HB3 H 1.940 . 2 482 53 53 LEU HD1 H 0.924 . 2 483 53 53 LEU HD2 H 0.924 . 2 484 53 53 LEU HG H 1.795 . 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 CD1 C 23.686 . 2 489 53 53 LEU CD2 C 24.881 . 2 490 53 53 LEU CG C 26.872 . 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 . 2 496 54 54 VAL HG2 H 1.088 . 2 497 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 . 2 501 54 54 VAL CG2 C 22.483 . 2 502 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 . 2 506 55 55 GLN HB3 H 2.070 . 2 507 55 55 GLN HG2 H 2.320 . 2 508 55 55 GLN HG3 H 2.170 . 2 509 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 . 2 525 57 57 LYS HB3 H 1.980 . 2 526 57 57 LYS HD2 H 1.680 . 2 527 57 57 LYS HD3 H 1.680 . 2 528 57 57 LYS HG2 H 1.490 . 2 529 57 57 LYS HG3 H 1.490 . 2 530 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 CD C 29.062 . 1 534 57 57 LYS CE C 42.210 . 1 535 57 57 LYS CG C 25.072 . 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 . 2 540 58 58 LEU HB3 H 1.475 . 2 541 58 58 LEU HD1 H 0.806 . 2 542 58 58 LEU HD2 H 0.777 . 2 543 58 58 LEU HG H 1.830 . 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 CD1 C 23.361 . 2 548 58 58 LEU CD2 C 23.366 . 2 549 58 58 LEU CG C 26.602 . 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 . 2 555 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 CD1 C 13.504 . 1 559 59 59 ILE CG1 C 28.372 . 1 560 59 59 ILE CG2 C 17.472 . 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 . 2 565 60 60 GLU HB3 H 2.070 . 2 566 60 60 GLU HG2 H 2.275 . 2 567 60 60 GLU HG3 H 2.410 . 2 568 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 . 2 580 62 62 ASP HB3 H 2.735 . 2 581 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 . 2 598 65 65 GLU HB3 H 2.120 . 2 599 65 65 GLU HG2 H 2.280 . 2 600 65 65 GLU HG3 H 2.280 . 2 601 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 . 2 612 67 67 LYS HB3 H 1.770 . 2 613 67 67 LYS HD2 H 1.673 . 2 614 67 67 LYS HD3 H 1.673 . 2 615 67 67 LYS HG2 H 1.390 . 2 616 67 67 LYS HG3 H 1.430 . 2 617 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 CD C 29.037 . 1 621 67 67 LYS CE C 42.200 . 1 622 67 67 LYS CG C 24.932 . 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 . 2 627 68 68 MET HB3 H 2.030 . 2 628 68 68 MET HG2 H 2.483 . 2 629 68 68 MET HG3 H 2.540 . 2 630 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 . 2 638 69 69 LYS HB3 H 1.810 . 2 639 69 69 LYS HD2 H 1.640 . 2 640 69 69 LYS HD3 H 1.640 . 2 641 69 69 LYS HG2 H 1.333 . 2 642 69 69 LYS HG3 H 1.333 . 2 643 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 CD C 29.119 . 1 647 69 69 LYS CE C 42.030 . 1 648 69 69 LYS CG C 24.962 . 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 . 2 654 70 70 VAL HG2 H 0.961 . 2 655 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 . 2 659 70 70 VAL CG2 C 21.628 . 2 660 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 . 2 669 72 72 LEU HB3 H 1.740 . 2 670 72 72 LEU HD1 H 0.888 . 2 671 72 72 LEU HD2 H 0.940 . 2 672 72 72 LEU HG H 1.660 . 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 CD1 C 24.807 . 2 677 72 72 LEU CD2 C 25.074 . 2 678 72 72 LEU CG C 27.192 . 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 . 2 684 73 73 VAL HG2 H 1.107 . 2 685 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 . 2 689 73 73 VAL CG2 C 22.313 . 2 690 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 . 2 694 74 74 LEU HB3 H 1.660 . 2 695 74 74 LEU HD1 H 0.869 . 2 696 74 74 LEU HD2 H 0.922 . 2 697 74 74 LEU HG H 1.660 . 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 CD1 C 23.960 . 2 702 74 74 LEU CD2 C 25.163 . 2 703 74 74 LEU CG C 27.262 . 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 . 2 709 75 75 VAL HG2 H 1.075 . 2 710 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 . 2 714 75 75 VAL CG2 C 23.333 . 2 715 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 . 2 725 78 78 GLN HB3 H 2.120 . 2 726 78 78 GLN HG2 H 2.420 . 2 727 78 78 GLN HG3 H 2.610 . 2 728 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 . 2 736 79 79 LEU HB3 H 1.530 . 2 737 79 79 LEU HD1 H 0.816 . 2 738 79 79 LEU HD2 H 0.759 . 2 739 79 79 LEU HG H 1.327 . 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 CD1 C 24.239 . 2 744 79 79 LEU CD2 C 26.299 . 2 745 79 79 LEU CG C 27.122 . 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 . 2 756 81 81 LEU HB3 H 1.650 . 2 757 81 81 LEU HD1 H 0.705 . 2 758 81 81 LEU HD2 H 0.797 . 2 759 81 81 LEU HG H 1.650 . 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 CD1 C 24.442 . 2 764 81 81 LEU CD2 C 25.101 . 2 765 81 81 LEU CG C 27.372 . 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 . 2 770 82 82 MET HB3 H 2.230 . 2 771 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 . 2 791 85 85 MET HB3 H 2.780 . 2 792 85 85 MET HG2 H 2.075 . 2 793 85 85 MET HG3 H 2.075 . 2 794 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 . 2 802 86 86 LEU HB3 H 1.840 . 2 803 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 . 2 818 88 88 ARG HB3 H 1.770 . 2 819 88 88 ARG HG2 H 1.670 . 2 820 88 88 ARG HG3 H 1.670 . 2 821 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 . 2 829 89 89 GLU HB3 H 2.070 . 2 830 89 89 GLU HG2 H 2.375 . 2 831 89 89 GLU HG3 H 2.375 . 2 832 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 . 2 848 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 CD1 C 12.996 . 1 852 91 91 ILE CG1 C 31.667 . 1 853 91 91 ILE CG2 C 19.224 . 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 . 2 872 94 94 LEU HB3 H 1.650 . 2 873 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 . 2 882 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 CD1 C 14.342 . 1 886 95 95 ILE CG2 C 16.430 . 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 . 2 891 96 96 GLU HB3 H 2.212 . 2 892 96 96 GLU HG2 H 2.567 . 2 893 96 96 GLU HG3 H 2.567 . 2 894 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 . 2 902 97 97 LEU HB3 H 1.040 . 2 903 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 . 2 912 98 98 HIS HB3 H 3.390 . 2 913 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 . 2 921 99 99 GLU HB3 H 2.115 . 2 922 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 . 2 929 100 100 LYS HB3 H 1.977 . 2 930 100 100 LYS HD2 H 1.730 . 2 931 100 100 LYS HD3 H 1.730 . 2 932 100 100 LYS HG2 H 1.570 . 2 933 100 100 LYS HG3 H 1.720 . 2 934 100 100 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 CD C 29.462 . 1 938 100 100 LYS CE C 42.090 . 1 939 100 100 LYS CG C 25.595 . 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 . 2 944 101 101 LEU HB3 H 1.748 . 2 945 101 101 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 . 2 954 102 102 LYS HB3 H 2.055 . 2 955 102 102 LYS HD2 H 1.800 . 2 956 102 102 LYS HD3 H 1.800 . 2 957 102 102 LYS HG2 H 1.630 . 2 958 102 102 LYS HG3 H 1.630 . 2 959 102 102 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 CD C 29.222 . 1 963 102 102 LYS CE C 42.288 . 1 964 102 102 LYS CG C 24.544 . 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_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $MARS $PIPP $NMRPipe $SPARKY stop_ loop_ _Experiment_label '3D H(CCO)NH' '3D 1H-13C NOESY' '3D HNCA' '3D HN(CO)CA' '3D (COCA)CB' '3D (CA)CB' stop_ loop_ _Sample_label $IIA(H89E)_Free $Free_HPr $Complex_HPr $Free_HPr_in_D2O $Complex_HPr_in_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Chain 4' _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 1 601 1 MET HA H 4.581 . 1 2 601 1 MET HB2 H 2.245 . 2 3 601 1 MET HB3 H 2.053 . 2 4 601 1 MET HG2 H 2.436 . 2 5 601 1 MET HG3 H 2.436 . 2 6 601 1 MET CA C 54.814 . 1 7 601 1 MET CB C 32.653 . 1 8 601 1 MET CG C 31.317 . 1 9 602 2 PHE HA H 4.763 . 1 10 602 2 PHE HB2 H 2.596 . 2 11 602 2 PHE HB3 H 3.131 . 2 12 602 2 PHE HD1 H 7.223 . 2 13 602 2 PHE HD2 H 7.223 . 2 14 602 2 PHE CA C 57.438 . 1 15 602 2 PHE CB C 42.911 . 1 16 602 2 PHE CD1 C 132.463 . 2 17 602 2 PHE CD2 C 132.463 . 2 18 602 2 PHE CE1 C 131.721 . 2 19 602 2 PHE CE2 C 131.721 . 2 20 603 3 GLN H H 7.661 . 1 21 603 3 GLN HA H 5.706 . 1 22 603 3 GLN HB2 H 2.041 . 2 23 603 3 GLN HB3 H 1.938 . 2 24 603 3 GLN CA C 53.776 . 1 25 603 3 GLN CB C 32.679 . 1 26 603 3 GLN N N 123.252 . 1 27 604 4 GLN H H 8.527 . 1 28 604 4 GLN HA H 4.361 . 1 29 604 4 GLN HB2 H 1.825 . 2 30 604 4 GLN HB3 H 1.825 . 2 31 604 4 GLN HG2 H 2.350 . 2 32 604 4 GLN HG3 H 2.350 . 2 33 604 4 GLN CA C 55.686 . 1 34 604 4 GLN CB C 34.664 . 1 35 604 4 GLN CG C 34.223 . 1 36 604 4 GLN N N 119.696 . 1 37 605 5 GLU H H 8.376 . 1 38 605 5 GLU HA H 5.361 . 1 39 605 5 GLU HB2 H 1.799 . 2 40 605 5 GLU HB3 H 1.799 . 2 41 605 5 GLU HG2 H 2.098 . 2 42 605 5 GLU HG3 H 2.098 . 2 43 605 5 GLU CA C 55.034 . 1 44 605 5 GLU CB C 32.232 . 1 45 605 5 GLU CG C 37.058 . 1 46 605 5 GLU N N 123.577 . 1 47 606 6 VAL H H 9.312 . 1 48 606 6 VAL HA H 4.509 . 1 49 606 6 VAL HB H 2.101 . 1 50 606 6 VAL HG1 H 1.059 . 2 51 606 6 VAL HG2 H 0.872 . 2 52 606 6 VAL CA C 60.379 . 1 53 606 6 VAL CB C 35.210 . 1 54 606 6 VAL CG1 C 21.677 . 2 55 606 6 VAL CG2 C 20.519 . 2 56 606 6 VAL N N 122.199 . 1 57 607 7 THR H H 8.306 . 1 58 607 7 THR HA H 4.824 . 1 59 607 7 THR HB H 3.836 . 1 60 607 7 THR CA C 62.019 . 1 61 607 7 THR CB C 69.679 . 1 62 607 7 THR CG2 C 21.064 . 1 63 607 7 THR N N 123.431 . 1 64 608 8 ILE H H 8.772 . 1 65 608 8 ILE HA H 3.908 . 1 66 608 8 ILE HB H 2.087 . 1 67 608 8 ILE HD1 H 0.701 . 2 68 608 8 ILE CA C 62.003 . 1 69 608 8 ILE CB C 37.381 . 1 70 608 8 ILE CD1 C 13.524 . 1 71 608 8 ILE CG1 C 27.702 . 1 72 608 8 ILE CG2 C 17.456 . 1 73 608 8 ILE N N 127.284 . 1 74 609 9 THR H H 8.530 . 1 75 609 9 THR HA H 4.486 . 1 76 609 9 THR HB H 4.380 . 1 77 609 9 THR CA C 61.526 . 1 78 609 9 THR CB C 69.465 . 1 79 609 9 THR CG2 C 21.766 . 1 80 609 9 THR N N 121.688 . 1 81 610 10 ALA H H 7.615 . 1 82 610 10 ALA HA H 4.475 . 1 83 610 10 ALA CA C 50.974 . 1 84 610 10 ALA CB C 18.213 . 1 85 610 10 ALA N N 131.267 . 1 86 611 11 PRO CA C 65.305 . 1 87 611 11 PRO CB C 32.111 . 1 88 611 11 PRO CG C 27.713 . 1 89 611 11 PRO CD C 51.031 . 1 90 611 11 PRO HA H 4.130 . 1 91 611 11 PRO HB2 H 1.877 . 1 92 611 11 PRO HB3 H 2.313 . 1 93 611 11 PRO HG2 H 2.079 . 1 94 611 11 PRO HG3 H 2.079 . 1 95 611 11 PRO HD2 H 3.888 . 1 96 611 11 PRO HD3 H 3.888 . 1 97 612 12 ASN H H 8.863 . 1 98 612 12 ASN HA H 4.829 . 1 99 612 12 ASN HB2 H 2.684 . 2 100 612 12 ASN HB3 H 2.849 . 2 101 612 12 ASN CA C 52.752 . 1 102 612 12 ASN CB C 38.738 . 1 103 612 12 ASN N N 115.324 . 1 104 613 13 GLY H H 8.028 . 1 105 613 13 GLY HA2 H 3.353 . 2 106 613 13 GLY HA3 H 4.154 . 2 107 613 13 GLY CA C 45.182 . 1 108 613 13 GLY N N 107.372 . 1 109 614 14 LEU H H 8.270 . 1 110 614 14 LEU HA H 4.453 . 1 111 614 14 LEU HB2 H 1.030 . 2 112 614 14 LEU HB3 H 1.940 . 2 113 614 14 LEU HD1 H 0.636 . 2 114 614 14 LEU HD2 H 0.459 . 2 115 614 14 LEU HG H 1.187 . 1 116 614 14 LEU CA C 53.395 . 1 117 614 14 LEU CB C 40.823 . 1 118 614 14 LEU CD1 C 24.382 . 2 119 614 14 LEU CD2 C 25.280 . 2 120 614 14 LEU CG C 28.193 . 1 121 614 14 LEU N N 124.337 . 1 122 615 15 HIS H H 6.735 . 1 123 615 15 HIS HA H 4.744 . 1 124 615 15 HIS HB2 H 3.171 . 2 125 615 15 HIS HB3 H 3.532 . 2 126 615 15 HIS HD2 H 7.145 . 1 127 615 15 HIS CA C 54.680 . 1 128 615 15 HIS CB C 29.646 . 1 129 615 15 HIS CD2 C 119.697 . 1 130 615 15 HIS N N 120.117 . 1 131 616 16 THR H H 8.220 . 1 132 616 16 THR CG2 C 22.697 . 1 133 616 16 THR N N 114.368 . 1 134 617 17 ARG H H 8.604 . 1 135 617 17 ARG HA H 4.309 . 1 136 617 17 ARG HB2 H 1.966 . 2 137 617 17 ARG HB3 H 1.920 . 2 138 617 17 ARG HD2 H 3.267 . 2 139 617 17 ARG HD3 H 3.302 . 2 140 617 17 ARG HG2 H 1.594 . 2 141 617 17 ARG HG3 H 1.784 . 2 142 617 17 ARG CA C 61.555 . 1 143 617 17 ARG CB C 27.405 . 1 144 617 17 ARG CD C 43.499 . 1 145 617 17 ARG CG C 27.633 . 1 146 617 17 ARG N N 118.975 . 1 147 618 18 PRO CA C 65.177 . 1 148 618 18 PRO CB C 31.262 . 1 149 618 18 PRO HA H 4.483 . 1 150 618 18 PRO HB2 H 2.139 . 1 151 618 18 PRO HB3 H 1.683 . 1 152 619 19 ALA H H 8.404 . 1 153 619 19 ALA HA H 3.798 . 1 154 619 19 ALA CA C 55.718 . 1 155 619 19 ALA CB C 17.611 . 1 156 619 19 ALA N N 122.386 . 1 157 620 20 ALA H H 8.378 . 1 158 620 20 ALA HA H 4.010 . 1 159 620 20 ALA CA C 55.198 . 1 160 620 20 ALA CB C 17.559 . 1 161 620 20 ALA N N 120.093 . 1 162 621 21 GLN H H 7.534 . 1 163 621 21 GLN HA H 3.962 . 1 164 621 21 GLN HB2 H 2.203 . 2 165 621 21 GLN HB3 H 2.171 . 2 166 621 21 GLN HG2 H 2.478 . 2 167 621 21 GLN HG3 H 2.384 . 2 168 621 21 GLN CA C 59.094 . 1 169 621 21 GLN CB C 28.365 . 1 170 621 21 GLN CG C 33.687 . 1 171 621 21 GLN N N 119.279 . 1 172 622 22 PHE H H 8.497 . 1 173 622 22 PHE HA H 3.879 . 1 174 622 22 PHE HB2 H 3.553 . 2 175 622 22 PHE HB3 H 2.960 . 2 176 622 22 PHE HD1 H 7.088 . 2 177 622 22 PHE HD2 H 7.088 . 2 178 622 22 PHE CA C 62.156 . 1 179 622 22 PHE CB C 39.426 . 1 180 622 22 PHE CD1 C 132.206 . 2 181 622 22 PHE CD2 C 132.206 . 2 182 622 22 PHE CE1 C 131.245 . 2 183 622 22 PHE CE2 C 131.245 . 2 184 622 22 PHE N N 122.582 . 1 185 623 23 VAL H H 8.447 . 1 186 623 23 VAL HA H 4.131 . 1 187 623 23 VAL HB H 2.065 . 1 188 623 23 VAL HG1 H 1.106 . 2 189 623 23 VAL HG2 H 0.861 . 2 190 623 23 VAL CA C 65.234 . 1 191 623 23 VAL CB C 32.112 . 1 192 623 23 VAL CG1 C 22.767 . 2 193 623 23 VAL CG2 C 21.686 . 2 194 623 23 VAL N N 120.113 . 1 195 624 24 LYS H H 7.942 . 1 196 624 24 LYS HA H 3.805 . 1 197 624 24 LYS HB2 H 1.895 . 2 198 624 24 LYS HB3 H 1.895 . 2 199 624 24 LYS HD2 H 1.642 . 2 200 624 24 LYS HD3 H 1.642 . 2 201 624 24 LYS HG2 H 1.595 . 2 202 624 24 LYS HG3 H 1.314 . 2 203 624 24 LYS CA C 60.199 . 1 204 624 24 LYS CB C 32.690 . 1 205 624 24 LYS CD C 29.393 . 1 206 624 24 LYS CE C 42.175 . 1 207 624 24 LYS CG C 25.763 . 1 208 624 24 LYS N N 119.928 . 1 209 625 25 GLU H H 8.029 . 1 210 625 25 GLU HA H 3.942 . 1 211 625 25 GLU HB2 H 1.962 . 2 212 625 25 GLU HB3 H 1.962 . 2 213 625 25 GLU HG2 H 2.509 . 2 214 625 25 GLU HG3 H 2.322 . 2 215 625 25 GLU CA C 58.829 . 1 216 625 25 GLU CB C 28.983 . 1 217 625 25 GLU CG C 37.176 . 1 218 625 25 GLU N N 118.058 . 1 219 626 26 ALA H H 8.837 . 1 220 626 26 ALA HA H 3.930 . 1 221 626 26 ALA CA C 55.533 . 1 222 626 26 ALA CB C 18.578 . 1 223 626 26 ALA N N 125.662 . 1 224 627 27 LYS H H 8.036 . 1 225 627 27 LYS HA H 3.880 . 1 226 627 27 LYS HB2 H 1.939 . 2 227 627 27 LYS HB3 H 1.939 . 2 228 627 27 LYS HD2 H 1.727 . 2 229 627 27 LYS HD3 H 1.727 . 2 230 627 27 LYS HG2 H 1.484 . 2 231 627 27 LYS HG3 H 1.484 . 2 232 627 27 LYS CA C 59.161 . 1 233 627 27 LYS CB C 32.983 . 1 234 627 27 LYS CD C 30.535 . 1 235 627 27 LYS CE C 41.663 . 1 236 627 27 LYS CG C 26.963 . 1 237 627 27 LYS N N 113.329 . 1 238 628 28 GLY H H 7.541 . 1 239 628 28 GLY CA C 45.161 . 1 240 628 28 GLY N N 106.572 . 1 241 629 29 PHE H H 7.375 . 1 242 629 29 PHE HA H 4.690 . 1 243 629 29 PHE HB2 H 2.740 . 2 244 629 29 PHE HB3 H 2.740 . 2 245 629 29 PHE HD1 H 7.263 . 2 246 629 29 PHE HD2 H 7.263 . 2 247 629 29 PHE CA C 57.434 . 1 248 629 29 PHE CB C 40.300 . 1 249 629 29 PHE CD1 C 132.616 . 2 250 629 29 PHE CD2 C 132.616 . 2 251 629 29 PHE CE1 C 130.948 . 2 252 629 29 PHE CE2 C 130.948 . 2 253 629 29 PHE N N 120.541 . 1 254 630 30 THR H H 11.016 . 1 255 630 30 THR HA H 4.125 . 1 256 630 30 THR HB H 4.197 . 1 257 630 30 THR CA C 64.042 . 1 258 630 30 THR CB C 69.142 . 1 259 630 30 THR CG2 C 21.938 . 1 260 630 30 THR N N 119.649 . 1 261 631 31 SER H H 9.196 . 1 262 631 31 SER HA H 4.379 . 1 263 631 31 SER HB2 H 3.493 . 2 264 631 31 SER HB3 H 3.168 . 2 265 631 31 SER CA C 61.356 . 1 266 631 31 SER CB C 65.564 . 1 267 631 31 SER N N 120.899 . 1 268 632 32 GLU H H 7.870 . 1 269 632 32 GLU HA H 4.402 . 1 270 632 32 GLU HB2 H 2.029 . 2 271 632 32 GLU HB3 H 2.029 . 2 272 632 32 GLU HG2 H 2.333 . 2 273 632 32 GLU HG3 H 2.231 . 2 274 632 32 GLU CA C 56.062 . 1 275 632 32 GLU CB C 30.160 . 1 276 632 32 GLU CG C 36.110 . 1 277 632 32 GLU N N 121.999 . 1 278 633 33 ILE H H 9.133 . 1 279 633 33 ILE HA H 5.089 . 1 280 633 33 ILE HB H 1.572 . 1 281 633 33 ILE HD1 H 0.788 . 2 282 633 33 ILE CA C 60.513 . 1 283 633 33 ILE CB C 41.969 . 1 284 633 33 ILE CD1 C 16.303 . 1 285 633 33 ILE CG1 C 26.320 . 1 286 633 33 ILE CG2 C 18.365 . 1 287 633 33 ILE N N 129.906 . 1 288 634 34 THR H H 9.741 . 1 289 634 34 THR HA H 4.911 . 1 290 634 34 THR HB H 3.850 . 1 291 634 34 THR CA C 61.359 . 1 292 634 34 THR CB C 71.537 . 1 293 634 34 THR CG2 C 21.725 . 1 294 634 34 THR N N 125.969 . 1 295 635 35 VAL H H 9.304 . 1 296 635 35 VAL HA H 4.851 . 1 297 635 35 VAL HB H 1.804 . 1 298 635 35 VAL HG1 H 0.989 . 2 299 635 35 VAL HG2 H 0.678 . 2 300 635 35 VAL CA C 60.856 . 1 301 635 35 VAL CB C 33.449 . 1 302 635 35 VAL CG1 C 21.963 . 2 303 635 35 VAL CG2 C 21.619 . 2 304 635 35 VAL N N 126.978 . 1 305 636 36 THR H H 8.966 . 1 306 636 36 THR HA H 5.436 . 1 307 636 36 THR HB H 3.745 . 1 308 636 36 THR CA C 60.973 . 1 309 636 36 THR CB C 71.058 . 1 310 636 36 THR CG2 C 20.680 . 1 311 636 36 THR N N 123.085 . 1 312 637 37 SER H H 9.168 . 1 313 637 37 SER HA H 4.747 . 1 314 637 37 SER HB2 H 3.634 . 2 315 637 37 SER HB3 H 3.634 . 2 316 637 37 SER CA C 56.628 . 1 317 637 37 SER CB C 65.239 . 1 318 637 37 SER N N 119.881 . 1 319 638 38 ASN H H 9.919 . 1 320 638 38 ASN HA H 4.368 . 1 321 638 38 ASN HB2 H 2.788 . 2 322 638 38 ASN HB3 H 3.063 . 2 323 638 38 ASN CA C 54.262 . 1 324 638 38 ASN CB C 37.810 . 1 325 638 38 ASN N N 128.649 . 1 326 639 39 GLY H H 8.658 . 1 327 639 39 GLY CA C 45.494 . 1 328 639 39 GLY N N 103.969 . 1 329 640 40 LYS H H 7.963 . 1 330 640 40 LYS HA H 4.643 . 1 331 640 40 LYS HB2 H 1.839 . 2 332 640 40 LYS HB3 H 1.839 . 2 333 640 40 LYS HD2 H 1.737 . 2 334 640 40 LYS HD3 H 1.737 . 2 335 640 40 LYS HG2 H 1.490 . 2 336 640 40 LYS HG3 H 1.384 . 2 337 640 40 LYS CA C 55.020 . 1 338 640 40 LYS CB C 35.207 . 1 339 640 40 LYS CD C 29.262 . 1 340 640 40 LYS CE C 42.191 . 1 341 640 40 LYS CG C 24.972 . 1 342 640 40 LYS N N 124.053 . 1 343 641 41 SER H H 8.505 . 1 344 641 41 SER HA H 5.791 . 1 345 641 41 SER HB2 H 3.605 . 2 346 641 41 SER HB3 H 3.489 . 2 347 641 41 SER CA C 57.009 . 1 348 641 41 SER CB C 66.620 . 1 349 641 41 SER N N 117.412 . 1 350 642 42 ALA H H 9.161 . 1 351 642 42 ALA HA H 4.559 . 1 352 642 42 ALA CA C 51.170 . 1 353 642 42 ALA CB C 23.722 . 1 354 642 42 ALA N N 124.299 . 1 355 643 43 SER H H 8.219 . 1 356 643 43 SER HA H 4.789 . 1 357 643 43 SER HB2 H 4.096 . 2 358 643 43 SER HB3 H 3.677 . 2 359 643 43 SER CA C 57.203 . 1 360 643 43 SER CB C 64.046 . 1 361 643 43 SER N N 114.489 . 1 362 644 44 ALA H H 8.415 . 1 363 644 44 ALA HA H 4.189 . 1 364 644 44 ALA CA C 52.658 . 1 365 644 44 ALA CB C 20.200 . 1 366 644 44 ALA N N 127.163 . 1 367 645 45 LYS H H 7.687 . 1 368 645 45 LYS HA H 4.311 . 1 369 645 45 LYS HB2 H 1.451 . 2 370 645 45 LYS HB3 H 2.208 . 2 371 645 45 LYS HD2 H 1.739 . 2 372 645 45 LYS HD3 H 1.804 . 2 373 645 45 LYS HG2 H 0.864 . 2 374 645 45 LYS CA C 55.802 . 1 375 645 45 LYS CB C 33.148 . 1 376 645 45 LYS CD C 30.199 . 1 377 645 45 LYS CE C 42.150 . 1 378 645 45 LYS CG C 27.047 . 1 379 645 45 LYS N N 108.619 . 1 380 646 46 SER H H 7.188 . 1 381 646 46 SER HA H 5.110 . 1 382 646 46 SER HB2 H 3.867 . 2 383 646 46 SER HB3 H 3.867 . 2 384 646 46 SER CA C 55.051 . 1 385 646 46 SER CB C 64.795 . 1 386 646 46 SER N N 114.697 . 1 387 647 47 LEU H H 8.980 . 1 388 647 47 LEU HA H 4.020 . 1 389 647 47 LEU HB2 H 1.841 . 2 390 647 47 LEU HB3 H 1.841 . 2 391 647 47 LEU HD1 H 0.832 . 2 392 647 47 LEU HD2 H 0.828 . 2 393 647 47 LEU HG H 1.475 . 1 394 647 47 LEU CA C 55.832 . 1 395 647 47 LEU CB C 42.283 . 1 396 647 47 LEU CD1 C 25.959 . 2 397 647 47 LEU CD2 C 23.299 . 2 398 647 47 LEU CG C 29.384 . 1 399 647 47 LEU N N 131.759 . 1 400 648 48 PHE H H 8.385 . 1 401 648 48 PHE HA H 4.104 . 1 402 648 48 PHE HB2 H 2.897 . 2 403 648 48 PHE HB3 H 2.983 . 2 404 648 48 PHE HD1 H 7.040 . 2 405 648 48 PHE HD2 H 7.040 . 2 406 648 48 PHE CA C 60.981 . 1 407 648 48 PHE CB C 39.005 . 1 408 648 48 PHE CD1 C 131.963 . 2 409 648 48 PHE CD2 C 131.963 . 2 410 648 48 PHE N N 116.329 . 1 411 649 49 LYS H H 7.833 . 1 412 649 49 LYS HA H 4.246 . 1 413 649 49 LYS HB2 H 1.953 . 2 414 649 49 LYS HB3 H 1.953 . 2 415 649 49 LYS HD2 H 1.696 . 2 416 649 49 LYS HD3 H 1.827 . 2 417 649 49 LYS HG2 H 1.552 . 2 418 649 49 LYS HG3 H 1.552 . 2 419 649 49 LYS CA C 57.658 . 1 420 649 49 LYS CB C 31.969 . 1 421 649 49 LYS CD C 28.447 . 1 422 649 49 LYS CE C 42.317 . 1 423 649 49 LYS CG C 25.017 . 1 424 649 49 LYS N N 117.450 . 1 425 650 50 LEU H H 8.670 . 1 426 650 50 LEU HA H 3.736 . 1 427 650 50 LEU HB2 H 1.858 . 2 428 650 50 LEU HB3 H 1.559 . 2 429 650 50 LEU HD1 H 0.771 . 2 430 650 50 LEU HD2 H 0.773 . 2 431 650 50 LEU HG H 1.665 . 1 432 650 50 LEU CA C 58.666 . 1 433 650 50 LEU CB C 42.628 . 1 434 650 50 LEU CD1 C 26.764 . 2 435 650 50 LEU CD2 C 24.536 . 2 436 650 50 LEU CG C 26.897 . 1 437 650 50 LEU N N 125.234 . 1 438 651 51 GLN H H 7.867 . 1 439 651 51 GLN HA H 4.099 . 1 440 651 51 GLN HB2 H 2.083 . 2 441 651 51 GLN HB3 H 2.083 . 2 442 651 51 GLN HG2 H 2.352 . 2 443 651 51 GLN HG3 H 2.352 . 2 444 651 51 GLN CA C 58.238 . 1 445 651 51 GLN CB C 28.978 . 1 446 651 51 GLN CG C 34.511 . 1 447 651 51 GLN N N 112.289 . 1 448 652 52 THR H H 7.570 . 1 449 652 52 THR CA C 63.555 . 1 450 652 52 THR CB C 70.209 . 1 451 652 52 THR CG2 C 21.494 . 1 452 652 52 THR N N 110.209 . 1 453 653 53 LEU H H 7.516 . 1 454 653 53 LEU HA H 4.220 . 1 455 653 53 LEU HB2 H 1.317 . 2 456 653 53 LEU HB3 H 1.850 . 2 457 653 53 LEU HD1 H 0.784 . 2 458 653 53 LEU HD2 H 0.655 . 2 459 653 53 LEU HG H 1.730 . 1 460 653 53 LEU CA C 55.049 . 1 461 653 53 LEU CB C 42.437 . 1 462 653 53 LEU CD1 C 26.257 . 2 463 653 53 LEU CD2 C 22.607 . 2 464 653 53 LEU CG C 27.014 . 1 465 653 53 LEU N N 121.706 . 1 466 654 54 GLY H H 8.492 . 1 467 654 54 GLY CA C 46.778 . 1 468 654 54 GLY N N 108.885 . 1 469 655 55 LEU H H 8.504 . 1 470 655 55 LEU HA H 4.289 . 1 471 655 55 LEU HB2 H 1.337 . 2 472 655 55 LEU HB3 H 1.676 . 2 473 655 55 LEU HD1 H 0.779 . 2 474 655 55 LEU HD2 H 0.653 . 2 475 655 55 LEU HG H 1.445 . 1 476 655 55 LEU CA C 53.624 . 1 477 655 55 LEU CB C 41.233 . 1 478 655 55 LEU CD1 C 26.246 . 2 479 655 55 LEU CD2 C 23.110 . 2 480 655 55 LEU CG C 25.899 . 1 481 655 55 LEU N N 127.042 . 1 482 656 56 THR H H 7.201 . 1 483 656 56 THR HA H 4.220 . 1 484 656 56 THR HB H 4.336 . 1 485 656 56 THR CA C 60.623 . 1 486 656 56 THR CB C 70.600 . 1 487 656 56 THR CG2 C 22.483 . 1 488 656 56 THR N N 110.927 . 1 489 657 57 GLN H H 8.957 . 1 490 657 57 GLN HA H 3.619 . 1 491 657 57 GLN HB2 H 1.952 . 2 492 657 57 GLN HB3 H 2.120 . 2 493 657 57 GLN HG2 H 2.125 . 2 494 657 57 GLN HG3 H 2.125 . 2 495 657 57 GLN CA C 58.575 . 1 496 657 57 GLN CB C 27.945 . 1 497 657 57 GLN CG C 33.958 . 1 498 657 57 GLN N N 123.061 . 1 499 658 58 GLY H H 9.321 . 1 500 658 58 GLY CA C 44.650 . 1 501 658 58 GLY N N 116.728 . 1 502 659 59 THR H H 7.904 . 1 503 659 59 THR HA H 4.007 . 1 504 659 59 THR HB H 4.038 . 1 505 659 59 THR CA C 64.372 . 1 506 659 59 THR CB C 69.436 . 1 507 659 59 THR CG2 C 21.998 . 1 508 659 59 THR N N 119.525 . 1 509 660 60 VAL H H 8.679 . 1 510 660 60 VAL HA H 4.441 . 1 511 660 60 VAL HB H 1.915 . 1 512 660 60 VAL HG1 H 0.986 . 2 513 660 60 VAL HG2 H 0.763 . 2 514 660 60 VAL CA C 62.348 . 1 515 660 60 VAL CB C 31.958 . 1 516 660 60 VAL CG1 C 21.069 . 2 517 660 60 VAL CG2 C 21.228 . 2 518 660 60 VAL N N 128.880 . 1 519 661 61 VAL H H 9.272 . 1 520 661 61 VAL HA H 5.050 . 1 521 661 61 VAL HB H 1.999 . 1 522 661 61 VAL HG1 H 0.781 . 2 523 661 61 VAL HG2 H 0.744 . 2 524 661 61 VAL CA C 58.716 . 1 525 661 61 VAL CB C 34.378 . 1 526 661 61 VAL CG1 C 22.877 . 2 527 661 61 VAL CG2 C 20.514 . 2 528 661 61 VAL N N 125.778 . 1 529 662 62 THR H H 8.869 . 1 530 662 62 THR HA H 4.816 . 1 531 662 62 THR HB H 3.811 . 1 532 662 62 THR CA C 62.507 . 1 533 662 62 THR CB C 70.097 . 1 534 662 62 THR CG2 C 21.791 . 1 535 662 62 THR N N 118.467 . 1 536 663 63 ILE H H 9.035 . 1 537 663 63 ILE HA H 4.801 . 1 538 663 63 ILE HB H 1.826 . 1 539 663 63 ILE HD1 H 0.928 . 2 540 663 63 ILE CA C 60.684 . 1 541 663 63 ILE CB C 38.474 . 1 542 663 63 ILE CD1 C 13.891 . 1 543 663 63 ILE CG1 C 31.093 . 1 544 663 63 ILE CG2 C 18.036 . 1 545 663 63 ILE N N 129.932 . 1 546 664 64 SER H H 9.103 . 1 547 664 64 SER HA H 5.572 . 1 548 664 64 SER HB2 H 3.666 . 2 549 664 64 SER HB3 H 3.666 . 2 550 664 64 SER CA C 56.005 . 1 551 664 64 SER CB C 65.960 . 1 552 664 64 SER N N 121.847 . 1 553 665 65 ALA H H 9.213 . 1 554 665 65 ALA HA H 5.640 . 1 555 665 65 ALA CA C 50.244 . 1 556 665 65 ALA CB C 25.272 . 1 557 665 65 ALA N N 124.759 . 1 558 666 66 GLU H H 8.348 . 1 559 666 66 GLU HA H 5.331 . 1 560 666 66 GLU HB2 H 1.914 . 2 561 666 66 GLU HB3 H 1.982 . 2 562 666 66 GLU HG2 H 2.162 . 2 563 666 66 GLU HG3 H 2.102 . 2 564 666 66 GLU CA C 54.244 . 1 565 666 66 GLU CB C 33.530 . 1 566 666 66 GLU CG C 36.845 . 1 567 666 66 GLU N N 119.604 . 1 568 667 67 GLY H H 10.228 . 1 569 667 67 GLY CA C 45.217 . 1 570 667 67 GLY N N 119.409 . 1 571 668 68 GLU H H 9.057 . 1 572 668 68 GLU HA H 4.000 . 1 573 668 68 GLU HB2 H 1.975 . 2 574 668 68 GLU HB3 H 1.975 . 2 575 668 68 GLU HG2 H 2.262 . 2 576 668 68 GLU HG3 H 2.262 . 2 577 668 68 GLU CA C 59.379 . 1 578 668 68 GLU CB C 29.036 . 1 579 668 68 GLU CG C 36.083 . 1 580 668 68 GLU N N 119.517 . 1 581 669 69 ASP H H 7.227 . 1 582 669 69 ASP HA H 4.890 . 1 583 669 69 ASP HB2 H 2.630 . 2 584 669 69 ASP HB3 H 3.285 . 2 585 669 69 ASP CA C 50.965 . 1 586 669 69 ASP CB C 39.826 . 1 587 669 69 ASP N N 114.836 . 1 588 670 70 GLU H H 6.863 . 1 589 670 70 GLU HA H 3.755 . 1 590 670 70 GLU HB2 H 2.718 . 2 591 670 70 GLU HB3 H 2.718 . 2 592 670 70 GLU HG2 H 2.092 . 2 593 670 70 GLU HG3 H 2.718 . 2 594 670 70 GLU CA C 59.791 . 1 595 670 70 GLU CB C 28.039 . 1 596 670 70 GLU CG C 34.653 . 1 597 670 70 GLU N N 117.029 . 1 598 671 71 GLN H H 7.736 . 1 599 671 71 GLN HA H 3.245 . 1 600 671 71 GLN HB2 H 1.387 . 2 601 671 71 GLN HB3 H 1.489 . 2 602 671 71 GLN HG2 H 1.046 . 2 603 671 71 GLN HG3 H 1.046 . 2 604 671 71 GLN CA C 58.795 . 1 605 671 71 GLN CB C 26.887 . 1 606 671 71 GLN CG C 32.327 . 1 607 671 71 GLN N N 120.392 . 1 608 672 72 LYS H H 7.551 . 1 609 672 72 LYS HA H 3.842 . 1 610 672 72 LYS HB2 H 1.758 . 2 611 672 72 LYS HB3 H 1.793 . 2 612 672 72 LYS HD2 H 1.739 . 2 613 672 72 LYS HD3 H 1.739 . 2 614 672 72 LYS HG2 H 1.424 . 2 615 672 72 LYS HG3 H 1.506 . 2 616 672 72 LYS CA C 58.510 . 1 617 672 72 LYS CB C 32.332 . 1 618 672 72 LYS CD C 29.200 . 1 619 672 72 LYS CE C 42.264 . 1 620 672 72 LYS CG C 25.070 . 1 621 672 72 LYS N N 119.582 . 1 622 673 73 ALA H H 8.369 . 1 623 673 73 ALA CA C 53.886 . 1 624 673 73 ALA CB C 18.456 . 1 625 673 73 ALA N N 121.561 . 1 626 674 74 VAL H H 7.247 . 1 627 674 74 VAL HA H 3.231 . 1 628 674 74 VAL HB H 2.151 . 1 629 674 74 VAL HG1 H 1.131 . 2 630 674 74 VAL HG2 H 0.934 . 2 631 674 74 VAL CA C 67.393 . 1 632 674 74 VAL CB C 31.950 . 1 633 674 74 VAL CG1 C 24.454 . 2 634 674 74 VAL CG2 C 22.914 . 2 635 674 74 VAL N N 116.556 . 1 636 675 75 GLU H H 8.267 . 1 637 675 75 GLU HA H 3.805 . 1 638 675 75 GLU HB2 H 2.047 . 2 639 675 75 GLU HB3 H 1.895 . 2 640 675 75 GLU HG2 H 2.500 . 2 641 675 75 GLU HG3 H 2.207 . 2 642 675 75 GLU CA C 60.224 . 1 643 675 75 GLU CB C 29.464 . 1 644 675 75 GLU CG C 37.330 . 1 645 675 75 GLU N N 117.148 . 1 646 676 76 HIS H H 8.224 . 1 647 676 76 HIS HA H 4.191 . 1 648 676 76 HIS HB2 H 3.079 . 2 649 676 76 HIS HB3 H 3.217 . 2 650 676 76 HIS HD2 H 6.642 . 1 651 676 76 HIS CA C 60.046 . 1 652 676 76 HIS CB C 32.449 . 1 653 676 76 HIS CD2 C 116.337 . 1 654 676 76 HIS N N 119.206 . 1 655 677 77 LEU H H 7.984 . 1 656 677 77 LEU HA H 4.002 . 1 657 677 77 LEU HB2 H 1.535 . 2 658 677 77 LEU HB3 H 1.802 . 2 659 677 77 LEU HD1 H 0.577 . 2 660 677 77 LEU HD2 H 0.212 . 2 661 677 77 LEU HG H 1.903 . 1 662 677 77 LEU CA C 57.547 . 1 663 677 77 LEU CB C 40.854 . 1 664 677 77 LEU CD1 C 26.554 . 2 665 677 77 LEU CD2 C 20.661 . 2 666 677 77 LEU CG C 26.844 . 1 667 677 77 LEU N N 119.809 . 1 668 678 78 VAL H H 8.946 . 1 669 678 78 VAL HA H 3.557 . 1 670 678 78 VAL HB H 2.110 . 1 671 678 78 VAL HG1 H 0.977 . 2 672 678 78 VAL HG2 H 0.919 . 2 673 678 78 VAL CA C 66.947 . 1 674 678 78 VAL CB C 31.578 . 1 675 678 78 VAL CG1 C 23.539 . 2 676 678 78 VAL CG2 C 21.088 . 2 677 678 78 VAL N N 120.501 . 1 678 679 79 LYS H H 7.263 . 1 679 679 79 LYS HA H 3.981 . 1 680 679 79 LYS HB2 H 1.811 . 2 681 679 79 LYS HB3 H 1.877 . 2 682 679 79 LYS HD2 H 1.640 . 2 683 679 79 LYS HD3 H 1.640 . 2 684 679 79 LYS HG2 H 1.508 . 2 685 679 79 LYS HG3 H 1.312 . 2 686 679 79 LYS CA C 59.437 . 1 687 679 79 LYS CB C 32.016 . 1 688 679 79 LYS CD C 29.330 . 1 689 679 79 LYS CE C 41.871 . 1 690 679 79 LYS CG C 24.889 . 1 691 679 79 LYS N N 121.449 . 1 692 680 80 LEU H H 7.826 . 1 693 680 80 LEU HA H 4.002 . 1 694 680 80 LEU HB2 H 1.615 . 2 695 680 80 LEU HB3 H 1.838 . 2 696 680 80 LEU HD1 H 0.865 . 2 697 680 80 LEU HD2 H 0.888 . 2 698 680 80 LEU HG H 1.617 . 1 699 680 80 LEU CA C 57.488 . 1 700 680 80 LEU CB C 42.194 . 1 701 680 80 LEU CD1 C 26.009 . 2 702 680 80 LEU CD2 C 24.520 . 2 703 680 80 LEU CG C 26.836 . 1 704 680 80 LEU N N 119.535 . 1 705 681 81 MET H H 7.990 . 1 706 681 81 MET HA H 3.995 . 1 707 681 81 MET HB2 H 2.022 . 2 708 681 81 MET HB3 H 2.257 . 2 709 681 81 MET HG2 H 2.535 . 2 710 681 81 MET HG3 H 2.462 . 2 711 681 81 MET CA C 58.773 . 1 712 681 81 MET CB C 33.840 . 1 713 681 81 MET CE C 24.990 . 1 714 681 81 MET CG C 32.210 . 1 715 681 81 MET N N 116.889 . 1 716 682 82 ALA H H 7.659 . 1 717 682 82 ALA HA H 4.282 . 1 718 682 82 ALA CA C 53.670 . 1 719 682 82 ALA CB C 18.999 . 1 720 682 82 ALA N N 118.929 . 1 721 683 83 GLU H H 7.823 . 1 722 683 83 GLU HA H 4.403 . 1 723 683 83 GLU HB2 H 2.026 . 2 724 683 83 GLU HB3 H 2.139 . 2 725 683 83 GLU HG2 H 2.350 . 2 726 683 83 GLU HG3 H 2.350 . 2 727 683 83 GLU CA C 56.005 . 1 728 683 83 GLU CB C 30.784 . 1 729 683 83 GLU CG C 36.489 . 1 730 683 83 GLU N N 117.106 . 1 731 684 84 LEU H H 7.236 . 1 732 684 84 LEU HA H 4.239 . 1 733 684 84 LEU HB2 H 1.407 . 2 734 684 84 LEU HB3 H 1.778 . 2 735 684 84 LEU HD1 H 0.937 . 2 736 684 84 LEU HD2 H 0.871 . 2 737 684 84 LEU HG H 2.032 . 1 738 684 84 LEU CA C 56.000 . 1 739 684 84 LEU CB C 43.082 . 1 740 684 84 LEU CD1 C 26.473 . 2 741 684 84 LEU CD2 C 23.353 . 2 742 684 84 LEU CG C 26.227 . 1 743 684 84 LEU N N 122.297 . 1 744 685 85 GLU H H 7.920 . 1 745 685 85 GLU HA H 4.249 . 1 746 685 85 GLU HB2 H 2.052 . 2 747 685 85 GLU HB3 H 1.939 . 2 748 685 85 GLU HG2 H 2.187 . 2 749 685 85 GLU HG3 H 2.187 . 2 750 685 85 GLU CA C 57.610 . 1 751 685 85 GLU CB C 32.577 . 1 752 685 85 GLU CG C 36.416 . 1 753 685 85 GLU N N 125.644 . 1 stop_ save_