data_34307 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the human GABARAPL2 protein in complex with the UBA5 LIR motif ; _BMRB_accession_number 34307 _BMRB_flat_file_name bmr34307.str _Entry_type original _Submission_date 2018-08-02 _Accession_date 2018-08-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huber J. . . 2 Loehr F. . . 3 Gruber J. . . 4 Akutsu M. . . 5 Guentert P. . . 6 Doetsch V. . . 7 Rogov V. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 856 "13C chemical shifts" 612 "15N chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2019-04-24 original author 'original release' stop_ _Original_release_date 2018-08-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; An atypical LIR motif within UBA5 (ubiquitin like modifier activating enzyme 5) interacts with GABARAP proteins and mediates membrane localization of UBA5 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30990354 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huber Jessica . . 2 Obata Miki . . 3 Gruber Jens . . 4 Akutsu Masato . . 5 Lohr Frank . . 6 Rogova Natalia . . 7 Guntert Peter . . 8 Dikic Ivan . . 9 Kirkin Vladimir . . 10 Komatsu Masaaki . . 11 Dotsch Volker . . 12 Rogov Vladimir V. . stop_ _Journal_abbreviation Autophagy _Journal_name_full Autophagy _Journal_volume . _Journal_issue . _Journal_ISSN 1554-8635 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 15 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Gamma-aminobutyric acid receptor-associated protein-like 2, Ubiquitin-like modifier-activating enzyme 5 (UBA5) LIR motif' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _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 13467.532 _Mol_thiol_state 'all free' _Details 'Gamma-aminobutyric acid receptor-associated protein-like 2 (GABARAPL2) residues 3-116, residues 1-2 are expressing tag' ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MGWMFKEDHSLEHRCVESAK IRAKYPDRVPVIVEKVSGSQ IVDIDKRKYLVPSDITVAQF MWIIRKRIQLPSEKAIFLFV DKTVPQSSLTMGQLYEKEKD EDGFLYVAYSGENTFG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 TRP 4 MET 5 PHE 6 LYS 7 GLU 8 ASP 9 HIS 10 SER 11 LEU 12 GLU 13 HIS 14 ARG 15 CYS 16 VAL 17 GLU 18 SER 19 ALA 20 LYS 21 ILE 22 ARG 23 ALA 24 LYS 25 TYR 26 PRO 27 ASP 28 ARG 29 VAL 30 PRO 31 VAL 32 ILE 33 VAL 34 GLU 35 LYS 36 VAL 37 SER 38 GLY 39 SER 40 GLN 41 ILE 42 VAL 43 ASP 44 ILE 45 ASP 46 LYS 47 ARG 48 LYS 49 TYR 50 LEU 51 VAL 52 PRO 53 SER 54 ASP 55 ILE 56 THR 57 VAL 58 ALA 59 GLN 60 PHE 61 MET 62 TRP 63 ILE 64 ILE 65 ARG 66 LYS 67 ARG 68 ILE 69 GLN 70 LEU 71 PRO 72 SER 73 GLU 74 LYS 75 ALA 76 ILE 77 PHE 78 LEU 79 PHE 80 VAL 81 ASP 82 LYS 83 THR 84 VAL 85 PRO 86 GLN 87 SER 88 SER 89 LEU 90 THR 91 MET 92 GLY 93 GLN 94 LEU 95 TYR 96 GLU 97 LYS 98 GLU 99 LYS 100 ASP 101 GLU 102 ASP 103 GLY 104 PHE 105 LEU 106 TYR 107 VAL 108 ALA 109 TYR 110 SER 111 GLY 112 GLU 113 ASN 114 THR 115 PHE 116 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 2172.348 _Mol_thiol_state 'not present' _Details ; UFM1-activating enzyme 5 (UBA5) LIR/UFIM containing peptide (resides 333-348). First 3 residues (Gly-Ala-Met) are expression tag. ; _Residue_count 19 _Mol_residue_sequence ; GAMEIIHEDNEWGIELVSE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLU 5 ILE 6 ILE 7 HIS 8 GLU 9 ASP 10 ASN 11 GLU 12 TRP 13 GLY 14 ILE 15 GLU 16 LEU 17 VAL 18 SER 19 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'GABARAPL2, FLC3A, GEF2' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'UBA5, UBE1DC1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . 'NEB T7 Express' plasmid pET39 $entity_2 'recombinant technology' . . . . 'NEB T7 Express' plasmid pET39 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM [U-99% 13C; U-99% 15N] GABARAPL2, 1.0 mM No Ubiquitin-like modifier-activating enzyme 5 (UBA5) LIR motif, 50 mM No sodium phosphate, 100 mM No sodium chloride, 4.6 mM No sodium azide, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.0 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 4.6 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM No GABARAPL2, 0.6 mM [U-99% 13C; U-99% 15N] Ubiquitin-like modifier-activating enzyme 5 (UBA5) LIR motif, 50 mM No sodium phosphate, 100 mM No sodium chloride, 4.6 mM No sodium azide, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' $entity_2 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 4.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 1.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance 950 MHz' _Field_strength 950 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance 900 MHz' _Field_strength 900 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance 800 MHz' _Field_strength 800 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance 700 MHz' _Field_strength 700 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance 600 MHz' _Field_strength 600 _Details . save_ save_NMR_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance 500 MHz' _Field_strength 500 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_(HCA)CO(CA)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_2 save_ save_3D_(HCA)CO(CA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CC(CO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(CC)(CO)NH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_NOESY-[13C,1H]-HSQC_13C/15N_filtered_in_F1_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-[13C,1H]-HSQC 13C/15N filtered in F1' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_NOESY-[13C,1H]-HSQC_13C/15N_filtered_in_F1_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-[13C,1H]-HSQC 13C/15N filtered in F1' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 100 5 mM pH 7.0 0.1 pH pressure 1 . atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D (HCA)CO(CA)NH' '3D 1H-15N NOESY' '3D (H)CC(CO)NH-TOCSY' '3D H(CC)(CO)NH-TOCSY' '3D NOESY-[13C,1H]-HSQC 13C/15N filtered in F1' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 1 MET H H 8.509 0.020 1 2 1 1 MET HA H 4.387 0.020 1 3 1 1 MET HB2 H 1.905 0.020 2 4 1 1 MET HB3 H 2.202 0.020 2 5 1 1 MET HG2 H 1.982 0.020 2 6 1 1 MET HG3 H 2.309 0.020 2 7 1 1 MET HE H 2.318 0.020 1 8 1 1 MET C C 176.099 0.400 1 9 1 1 MET CA C 55.455 0.400 1 10 1 1 MET CB C 32.966 0.400 1 11 1 1 MET CG C 31.951 0.400 1 12 1 1 MET CE C 17.136 0.400 1 13 1 1 MET N N 119.326 0.400 1 14 2 2 GLY H H 8.281 0.020 1 15 2 2 GLY HA2 H 3.751 0.020 2 16 2 2 GLY HA3 H 4.048 0.020 2 17 2 2 GLY C C 172.991 0.400 1 18 2 2 GLY CA C 45.276 0.400 1 19 2 2 GLY N N 111.705 0.400 1 20 3 3 TRP H H 7.869 0.020 1 21 3 3 TRP HA H 4.825 0.020 1 22 3 3 TRP HB2 H 2.842 0.020 2 23 3 3 TRP HB3 H 3.535 0.020 2 24 3 3 TRP HD1 H 7.089 0.020 1 25 3 3 TRP HE1 H 9.947 0.020 1 26 3 3 TRP HE3 H 7.967 0.020 1 27 3 3 TRP HZ2 H 7.635 0.020 1 28 3 3 TRP HZ3 H 7.312 0.020 1 29 3 3 TRP HH2 H 7.284 0.020 1 30 3 3 TRP C C 177.848 0.400 1 31 3 3 TRP CA C 56.090 0.400 1 32 3 3 TRP CB C 30.252 0.400 1 33 3 3 TRP CD1 C 127.106 0.400 1 34 3 3 TRP CE3 C 121.423 0.400 1 35 3 3 TRP CZ2 C 115.162 0.400 1 36 3 3 TRP CZ3 C 122.948 0.400 1 37 3 3 TRP CH2 C 125.212 0.400 1 38 3 3 TRP N N 120.288 0.400 1 39 3 3 TRP NE1 N 129.043 0.400 1 40 4 4 MET H H 7.440 0.020 1 41 4 4 MET HA H 4.301 0.020 1 42 4 4 MET HB2 H 2.505 0.020 2 43 4 4 MET HB3 H 2.710 0.020 2 44 4 4 MET HG2 H 2.834 0.020 2 45 4 4 MET HG3 H 3.067 0.020 2 46 4 4 MET HE H 1.895 0.020 1 47 4 4 MET CA C 59.501 0.400 1 48 4 4 MET CB C 32.386 0.400 1 49 4 4 MET CG C 32.838 0.400 1 50 4 4 MET CE C 17.108 0.400 1 51 5 5 PHE H H 10.311 0.020 1 52 5 5 PHE HA H 3.382 0.020 1 53 5 5 PHE HB2 H 2.448 0.020 2 54 5 5 PHE HB3 H 2.774 0.020 2 55 5 5 PHE HD1 H 6.264 0.020 1 56 5 5 PHE HD2 H 6.264 0.020 1 57 5 5 PHE HE1 H 5.841 0.020 1 58 5 5 PHE HE2 H 5.841 0.020 1 59 5 5 PHE HZ H 5.995 0.020 1 60 5 5 PHE C C 178.480 0.400 1 61 5 5 PHE CA C 62.398 0.400 1 62 5 5 PHE CB C 40.817 0.400 1 63 5 5 PHE CD1 C 132.578 0.400 1 64 5 5 PHE CE1 C 129.781 0.400 1 65 5 5 PHE CZ C 127.364 0.400 1 66 5 5 PHE N N 119.730 0.400 1 67 6 6 LYS HB2 H 1.800 0.020 2 68 6 6 LYS HB3 H 2.140 0.020 2 69 6 6 LYS HG2 H 1.770 0.020 2 70 6 6 LYS HG3 H 1.770 0.020 2 71 6 6 LYS HD2 H 1.525 0.020 2 72 6 6 LYS HD3 H 1.610 0.020 2 73 6 6 LYS HE2 H 1.600 0.020 2 74 6 6 LYS HE3 H 2.480 0.020 2 75 6 6 LYS C C 177.002 0.400 1 76 6 6 LYS CA C 59.071 0.400 1 77 6 6 LYS CB C 33.626 0.400 1 78 6 6 LYS CG C 27.121 0.400 1 79 6 6 LYS CD C 31.674 0.400 1 80 6 6 LYS CE C 41.363 0.400 1 81 7 7 GLU H H 7.780 0.020 1 82 7 7 GLU HA H 4.029 0.020 1 83 7 7 GLU HB2 H 2.100 0.020 2 84 7 7 GLU HB3 H 2.163 0.020 2 85 7 7 GLU HG2 H 2.305 0.020 2 86 7 7 GLU HG3 H 2.405 0.020 2 87 7 7 GLU C C 178.786 0.400 1 88 7 7 GLU CA C 58.293 0.400 1 89 7 7 GLU CB C 29.607 0.400 1 90 7 7 GLU CG C 36.039 0.400 1 91 7 7 GLU N N 118.804 0.400 1 92 8 8 ASP H H 7.743 0.020 1 93 8 8 ASP HA H 4.387 0.020 1 94 8 8 ASP HB2 H 2.154 0.020 2 95 8 8 ASP HB3 H 2.154 0.020 2 96 8 8 ASP C C 175.492 0.400 1 97 8 8 ASP CA C 55.131 0.400 1 98 8 8 ASP CB C 41.343 0.400 1 99 8 8 ASP N N 115.801 0.400 1 100 9 9 HIS H H 6.855 0.020 1 101 9 9 HIS HA H 4.780 0.020 1 102 9 9 HIS HB2 H 2.018 0.020 2 103 9 9 HIS HB3 H 2.643 0.020 2 104 9 9 HIS HD2 H 6.320 0.020 1 105 9 9 HIS HE1 H 6.348 0.020 1 106 9 9 HIS C C 174.125 0.400 1 107 9 9 HIS CA C 54.879 0.400 1 108 9 9 HIS CB C 32.394 0.400 1 109 9 9 HIS CD2 C 125.147 0.400 1 110 9 9 HIS CE1 C 137.479 0.400 1 111 9 9 HIS N N 115.033 0.400 1 112 10 10 SER H H 9.118 0.020 1 113 10 10 SER HA H 4.423 0.020 1 114 10 10 SER HB2 H 4.074 0.020 2 115 10 10 SER HB3 H 4.351 0.020 2 116 10 10 SER C C 174.137 0.400 1 117 10 10 SER CA C 57.867 0.400 1 118 10 10 SER CB C 64.775 0.400 1 119 10 10 SER N N 122.214 0.400 1 120 11 11 LEU H H 8.931 0.020 1 121 11 11 LEU HA H 4.004 0.020 1 122 11 11 LEU HB2 H 1.666 0.020 2 123 11 11 LEU HB3 H 1.845 0.020 2 124 11 11 LEU HG H 1.555 0.020 1 125 11 11 LEU HD1 H 0.990 0.020 2 126 11 11 LEU HD2 H 0.933 0.020 2 127 11 11 LEU C C 178.482 0.400 1 128 11 11 LEU CA C 58.896 0.400 1 129 11 11 LEU CB C 41.621 0.400 1 130 11 11 LEU CG C 27.185 0.400 1 131 11 11 LEU CD1 C 23.801 0.400 1 132 11 11 LEU CD2 C 25.810 0.400 1 133 11 11 LEU N N 124.156 0.400 1 134 12 12 GLU H H 8.910 0.020 1 135 12 12 GLU HA H 3.996 0.020 1 136 12 12 GLU HB2 H 1.923 0.020 2 137 12 12 GLU HB3 H 2.061 0.020 2 138 12 12 GLU HG2 H 2.333 0.020 2 139 12 12 GLU HG3 H 2.333 0.020 2 140 12 12 GLU C C 178.743 0.400 1 141 12 12 GLU CA C 60.373 0.400 1 142 12 12 GLU CB C 29.049 0.400 1 143 12 12 GLU CG C 36.554 0.400 1 144 12 12 GLU N N 117.893 0.400 1 145 13 13 HIS H H 7.844 0.020 1 146 13 13 HIS HA H 4.245 0.020 1 147 13 13 HIS HB2 H 3.229 0.020 2 148 13 13 HIS HB3 H 3.340 0.020 2 149 13 13 HIS HD2 H 6.619 0.020 1 150 13 13 HIS HE1 H 7.846 0.020 1 151 13 13 HIS C C 178.312 0.400 1 152 13 13 HIS CA C 59.435 0.400 1 153 13 13 HIS CB C 30.491 0.400 1 154 13 13 HIS CD2 C 120.117 0.400 1 155 13 13 HIS CE1 C 138.659 0.400 1 156 13 13 HIS N N 118.823 0.400 1 157 14 14 ARG H H 8.705 0.020 1 158 14 14 ARG HA H 3.960 0.020 1 159 14 14 ARG HB2 H 2.290 0.020 2 160 14 14 ARG HB3 H 2.290 0.020 2 161 14 14 ARG HG2 H 1.070 0.020 2 162 14 14 ARG HG3 H 1.540 0.020 2 163 14 14 ARG HD2 H 2.580 0.020 2 164 14 14 ARG HD3 H 3.620 0.020 2 165 14 14 ARG HE H 6.597 0.020 1 166 14 14 ARG HH11 H 6.850 0.020 2 167 14 14 ARG HH12 H 6.950 0.020 2 168 14 14 ARG HH21 H 6.847 0.020 2 169 14 14 ARG HH22 H 6.946 0.020 2 170 14 14 ARG C C 177.447 0.400 1 171 14 14 ARG CA C 61.997 0.400 1 172 14 14 ARG CB C 31.474 0.400 1 173 14 14 ARG CG C 30.999 0.400 1 174 14 14 ARG CD C 43.350 0.400 1 175 14 14 ARG N N 119.618 0.400 1 176 14 14 ARG NE N 84.073 0.400 1 177 14 14 ARG NH1 N 72.110 0.400 1 178 15 15 CYS H H 8.624 0.020 1 179 15 15 CYS HA H 4.547 0.020 1 180 15 15 CYS HB2 H 2.827 0.020 2 181 15 15 CYS HB3 H 3.146 0.020 2 182 15 15 CYS C C 178.170 0.400 1 183 15 15 CYS CA C 63.144 0.400 1 184 15 15 CYS CB C 27.187 0.400 1 185 15 15 CYS N N 115.318 0.400 1 186 16 16 VAL H H 7.667 0.020 1 187 16 16 VAL HA H 3.737 0.020 1 188 16 16 VAL HB H 2.184 0.020 1 189 16 16 VAL HG1 H 0.958 0.020 2 190 16 16 VAL HG2 H 1.113 0.020 2 191 16 16 VAL C C 178.615 0.400 1 192 16 16 VAL CA C 66.020 0.400 1 193 16 16 VAL CB C 32.034 0.400 1 194 16 16 VAL CG1 C 21.351 0.400 1 195 16 16 VAL CG2 C 23.137 0.400 1 196 16 16 VAL N N 119.948 0.400 1 197 17 17 GLU H H 8.406 0.020 1 198 17 17 GLU HA H 4.132 0.020 1 199 17 17 GLU HB2 H 2.205 0.020 2 200 17 17 GLU HB3 H 2.205 0.020 2 201 17 17 GLU HG2 H 2.247 0.020 2 202 17 17 GLU HG3 H 2.247 0.020 2 203 17 17 GLU C C 179.441 0.400 1 204 17 17 GLU CA C 59.385 0.400 1 205 17 17 GLU CB C 29.904 0.400 1 206 17 17 GLU CG C 36.376 0.400 1 207 17 17 GLU N N 120.382 0.400 1 208 18 18 SER H H 8.952 0.020 1 209 18 18 SER HA H 3.310 0.020 1 210 18 18 SER HB2 H 3.030 0.020 2 211 18 18 SER HB3 H 3.098 0.020 2 212 18 18 SER C C 176.788 0.400 1 213 18 18 SER CA C 61.832 0.400 1 214 18 18 SER CB C 59.645 0.400 1 215 18 18 SER N N 115.563 0.400 1 216 19 19 ALA H H 7.289 0.020 1 217 19 19 ALA HA H 4.068 0.020 1 218 19 19 ALA HB H 1.507 0.020 1 219 19 19 ALA C C 181.137 0.400 1 220 19 19 ALA CA C 55.345 0.400 1 221 19 19 ALA CB C 18.000 0.400 1 222 19 19 ALA N N 125.517 0.400 1 223 20 20 LYS H H 8.004 0.020 1 224 20 20 LYS HA H 4.018 0.020 1 225 20 20 LYS HB2 H 1.884 0.020 2 226 20 20 LYS HB3 H 2.014 0.020 2 227 20 20 LYS HG2 H 1.403 0.020 2 228 20 20 LYS HG3 H 1.688 0.020 2 229 20 20 LYS HD2 H 1.687 0.020 2 230 20 20 LYS HD3 H 1.687 0.020 2 231 20 20 LYS HE2 H 2.904 0.020 2 232 20 20 LYS HE3 H 2.904 0.020 2 233 20 20 LYS C C 179.993 0.400 1 234 20 20 LYS CA C 59.679 0.400 1 235 20 20 LYS CB C 32.657 0.400 1 236 20 20 LYS CG C 25.329 0.400 1 237 20 20 LYS CD C 29.712 0.400 1 238 20 20 LYS CE C 41.949 0.400 1 239 20 20 LYS N N 119.911 0.400 1 240 21 21 ILE H H 8.210 0.020 1 241 21 21 ILE HA H 3.723 0.020 1 242 21 21 ILE HB H 1.804 0.020 1 243 21 21 ILE HG12 H 1.079 0.020 2 244 21 21 ILE HG13 H 1.985 0.020 2 245 21 21 ILE HG2 H 0.884 0.020 1 246 21 21 ILE HD1 H 0.867 0.020 1 247 21 21 ILE C C 177.954 0.400 1 248 21 21 ILE CA C 65.703 0.400 1 249 21 21 ILE CB C 38.410 0.400 1 250 21 21 ILE CG1 C 29.986 0.400 1 251 21 21 ILE CG2 C 18.699 0.400 1 252 21 21 ILE CD1 C 14.694 0.400 1 253 21 21 ILE N N 120.985 0.400 1 254 22 22 ARG H H 8.449 0.020 1 255 22 22 ARG HA H 4.085 0.020 1 256 22 22 ARG HB2 H 1.763 0.020 2 257 22 22 ARG HB3 H 1.870 0.020 2 258 22 22 ARG HG2 H 1.556 0.020 2 259 22 22 ARG HG3 H 1.828 0.020 2 260 22 22 ARG HD2 H 3.037 0.020 2 261 22 22 ARG HD3 H 3.297 0.020 2 262 22 22 ARG HE H 7.269 0.020 1 263 22 22 ARG HH21 H 6.983 0.020 2 264 22 22 ARG HH22 H 6.983 0.020 2 265 22 22 ARG C C 178.305 0.400 1 266 22 22 ARG CA C 57.793 0.400 1 267 22 22 ARG CB C 28.937 0.400 1 268 22 22 ARG CG C 27.014 0.400 1 269 22 22 ARG CD C 42.147 0.400 1 270 22 22 ARG N N 119.664 0.400 1 271 22 22 ARG NE N 83.206 0.400 1 272 22 22 ARG NH2 N 72.480 0.400 1 273 23 23 ALA H H 7.354 0.020 1 274 23 23 ALA HA H 4.108 0.020 1 275 23 23 ALA HB H 1.421 0.020 1 276 23 23 ALA C C 179.017 0.400 1 277 23 23 ALA CA C 53.873 0.400 1 278 23 23 ALA CB C 18.457 0.400 1 279 23 23 ALA N N 118.243 0.400 1 280 24 24 LYS H H 7.463 0.020 1 281 24 24 LYS HA H 3.926 0.020 1 282 24 24 LYS HB2 H 1.438 0.020 2 283 24 24 LYS HB3 H 1.599 0.020 2 284 24 24 LYS HG2 H 0.552 0.020 2 285 24 24 LYS HG3 H 0.936 0.020 2 286 24 24 LYS HD2 H 1.456 0.020 2 287 24 24 LYS HD3 H 1.456 0.020 2 288 24 24 LYS HE2 H 2.796 0.020 2 289 24 24 LYS HE3 H 2.854 0.020 2 290 24 24 LYS C C 176.044 0.400 1 291 24 24 LYS CA C 57.778 0.400 1 292 24 24 LYS CB C 33.836 0.400 1 293 24 24 LYS CG C 25.018 0.400 1 294 24 24 LYS CD C 29.166 0.400 1 295 24 24 LYS CE C 42.161 0.400 1 296 24 24 LYS N N 117.674 0.400 1 297 25 25 TYR H H 8.141 0.020 1 298 25 25 TYR HA H 5.019 0.020 1 299 25 25 TYR HB2 H 2.645 0.020 2 300 25 25 TYR HB3 H 2.846 0.020 2 301 25 25 TYR HD1 H 7.224 0.020 1 302 25 25 TYR HD2 H 7.224 0.020 1 303 25 25 TYR HE1 H 6.691 0.020 1 304 25 25 TYR HE2 H 6.691 0.020 1 305 25 25 TYR C C 173.247 0.400 1 306 25 25 TYR CA C 54.197 0.400 1 307 25 25 TYR CB C 38.198 0.400 1 308 25 25 TYR CD1 C 134.245 0.400 1 309 25 25 TYR CE1 C 117.385 0.400 1 310 25 25 TYR N N 115.711 0.400 1 311 26 26 PRO HA H 4.542 0.020 1 312 26 26 PRO HB2 H 1.990 0.020 2 313 26 26 PRO HB3 H 2.340 0.020 2 314 26 26 PRO HG2 H 1.901 0.020 2 315 26 26 PRO HG3 H 1.970 0.020 2 316 26 26 PRO HD2 H 3.250 0.020 2 317 26 26 PRO HD3 H 3.601 0.020 2 318 26 26 PRO C C 177.037 0.400 1 319 26 26 PRO CA C 64.790 0.400 1 320 26 26 PRO CB C 31.967 0.400 1 321 26 26 PRO CG C 27.224 0.400 1 322 26 26 PRO CD C 50.175 0.400 1 323 27 27 ASP H H 8.786 0.020 1 324 27 27 ASP HA H 4.636 0.020 1 325 27 27 ASP HB2 H 2.688 0.020 2 326 27 27 ASP HB3 H 2.880 0.020 2 327 27 27 ASP C C 175.308 0.400 1 328 27 27 ASP CA C 53.335 0.400 1 329 27 27 ASP CB C 40.136 0.400 1 330 27 27 ASP N N 115.606 0.400 1 331 28 28 ARG H H 7.757 0.020 1 332 28 28 ARG HA H 4.950 0.020 1 333 28 28 ARG HB2 H 1.063 0.020 2 334 28 28 ARG HB3 H 1.438 0.020 2 335 28 28 ARG HG2 H 1.221 0.020 2 336 28 28 ARG HG3 H 1.464 0.020 2 337 28 28 ARG HD2 H 2.507 0.020 2 338 28 28 ARG HD3 H 2.597 0.020 2 339 28 28 ARG HE H 7.873 0.020 1 340 28 28 ARG HH11 H 7.545 0.020 2 341 28 28 ARG HH12 H 10.246 0.020 2 342 28 28 ARG C C 174.824 0.400 1 343 28 28 ARG CA C 53.749 0.400 1 344 28 28 ARG CB C 34.459 0.400 1 345 28 28 ARG CG C 28.267 0.400 1 346 28 28 ARG CD C 43.534 0.400 1 347 28 28 ARG N N 118.492 0.400 1 348 28 28 ARG NE N 84.073 0.400 1 349 28 28 ARG NH1 N 77.214 0.400 1 350 29 29 VAL H H 9.022 0.020 1 351 29 29 VAL HA H 4.192 0.020 1 352 29 29 VAL HB H 1.213 0.020 1 353 29 29 VAL HG1 H 0.443 0.020 2 354 29 29 VAL HG2 H 0.387 0.020 2 355 29 29 VAL C C 173.614 0.400 1 356 29 29 VAL CA C 56.823 0.400 1 357 29 29 VAL CB C 33.166 0.400 1 358 29 29 VAL CG1 C 18.464 0.400 1 359 29 29 VAL CG2 C 21.995 0.400 1 360 29 29 VAL N N 115.740 0.400 1 361 30 30 PRO HA H 4.758 0.020 1 362 30 30 PRO HB2 H 1.501 0.020 2 363 30 30 PRO HB3 H 1.928 0.020 2 364 30 30 PRO HG2 H 1.398 0.020 2 365 30 30 PRO HG3 H 2.474 0.020 2 366 30 30 PRO HD2 H 3.115 0.020 2 367 30 30 PRO HD3 H 3.249 0.020 2 368 30 30 PRO C C 174.293 0.400 1 369 30 30 PRO CA C 61.398 0.400 1 370 30 30 PRO CB C 30.867 0.400 1 371 30 30 PRO CG C 26.603 0.400 1 372 30 30 PRO CD C 49.831 0.400 1 373 31 31 VAL H H 9.292 0.020 1 374 31 31 VAL HA H 4.998 0.020 1 375 31 31 VAL HB H 1.994 0.020 1 376 31 31 VAL HG1 H 0.855 0.020 2 377 31 31 VAL HG2 H 0.597 0.020 2 378 31 31 VAL C C 173.654 0.400 1 379 31 31 VAL CA C 60.697 0.400 1 380 31 31 VAL CB C 34.935 0.400 1 381 31 31 VAL CG1 C 22.950 0.400 1 382 31 31 VAL CG2 C 23.266 0.400 1 383 31 31 VAL N N 126.417 0.400 1 384 32 32 ILE H H 8.839 0.020 1 385 32 32 ILE HA H 4.646 0.020 1 386 32 32 ILE HB H 1.208 0.020 1 387 32 32 ILE HG12 H -0.215 0.020 2 388 32 32 ILE HG13 H 0.485 0.020 2 389 32 32 ILE HG2 H 1.027 0.020 1 390 32 32 ILE HD1 H -0.696 0.020 1 391 32 32 ILE C C 174.749 0.400 1 392 32 32 ILE CA C 56.629 0.400 1 393 32 32 ILE CB C 36.274 0.400 1 394 32 32 ILE CG1 C 25.754 0.400 1 395 32 32 ILE CG2 C 18.022 0.400 1 396 32 32 ILE CD1 C 7.132 0.400 1 397 32 32 ILE N N 128.635 0.400 1 398 33 33 VAL H H 9.543 0.020 1 399 33 33 VAL HA H 5.848 0.020 1 400 33 33 VAL HB H 2.085 0.020 1 401 33 33 VAL HG1 H 0.960 0.020 2 402 33 33 VAL HG2 H 0.927 0.020 2 403 33 33 VAL C C 175.509 0.400 1 404 33 33 VAL CA C 60.075 0.400 1 405 33 33 VAL CB C 33.980 0.400 1 406 33 33 VAL CG1 C 22.642 0.400 1 407 33 33 VAL CG2 C 22.340 0.400 1 408 33 33 VAL N N 126.874 0.400 1 409 34 34 GLU H H 8.865 0.020 1 410 34 34 GLU HA H 4.970 0.020 1 411 34 34 GLU HB2 H 2.214 0.020 2 412 34 34 GLU HB3 H 2.297 0.020 2 413 34 34 GLU HG2 H 2.769 0.020 2 414 34 34 GLU HG3 H 2.769 0.020 2 415 34 34 GLU C C 174.530 0.400 1 416 34 34 GLU CA C 55.657 0.400 1 417 34 34 GLU CB C 35.129 0.400 1 418 34 34 GLU CG C 37.953 0.400 1 419 34 34 GLU N N 124.503 0.400 1 420 35 35 LYS H H 8.846 0.020 1 421 35 35 LYS HA H 3.534 0.020 1 422 35 35 LYS HB2 H 1.379 0.020 2 423 35 35 LYS HB3 H 1.457 0.020 2 424 35 35 LYS HG2 H 0.837 0.020 2 425 35 35 LYS HG3 H 1.374 0.020 2 426 35 35 LYS HD2 H 1.371 0.020 2 427 35 35 LYS HD3 H 1.543 0.020 2 428 35 35 LYS HE2 H 3.011 0.020 2 429 35 35 LYS HE3 H 3.011 0.020 2 430 35 35 LYS C C 177.075 0.400 1 431 35 35 LYS CA C 55.669 0.400 1 432 35 35 LYS CB C 32.925 0.400 1 433 35 35 LYS CG C 23.174 0.400 1 434 35 35 LYS CD C 29.890 0.400 1 435 35 35 LYS CE C 42.540 0.400 1 436 35 35 LYS N N 124.059 0.400 1 437 36 36 VAL H H 8.399 0.020 1 438 36 36 VAL HA H 3.631 0.020 1 439 36 36 VAL HB H 1.739 0.020 1 440 36 36 VAL HG1 H 0.734 0.020 2 441 36 36 VAL HG2 H 0.875 0.020 2 442 36 36 VAL C C 177.137 0.400 1 443 36 36 VAL CA C 63.710 0.400 1 444 36 36 VAL CB C 32.463 0.400 1 445 36 36 VAL CG1 C 21.122 0.400 1 446 36 36 VAL CG2 C 23.281 0.400 1 447 36 36 VAL N N 124.170 0.400 1 448 37 37 SER H H 8.206 0.020 1 449 37 37 SER HA H 4.078 0.020 1 450 37 37 SER HB2 H 3.801 0.020 2 451 37 37 SER HB3 H 3.801 0.020 2 452 37 37 SER C C 176.051 0.400 1 453 37 37 SER CA C 60.314 0.400 1 454 37 37 SER CB C 62.848 0.400 1 455 37 37 SER N N 123.471 0.400 1 456 38 38 GLY H H 8.945 0.020 1 457 38 38 GLY HA2 H 3.701 0.020 2 458 38 38 GLY HA3 H 4.153 0.020 2 459 38 38 GLY C C 174.735 0.400 1 460 38 38 GLY CA C 45.189 0.400 1 461 38 38 GLY N N 113.873 0.400 1 462 39 39 SER H H 7.829 0.020 1 463 39 39 SER HA H 4.405 0.020 1 464 39 39 SER HB2 H 3.748 0.020 2 465 39 39 SER HB3 H 4.002 0.020 2 466 39 39 SER C C 175.734 0.400 1 467 39 39 SER CA C 58.777 0.400 1 468 39 39 SER CB C 64.076 0.400 1 469 39 39 SER N N 115.208 0.400 1 470 40 40 GLN H H 8.852 0.020 1 471 40 40 GLN HA H 4.423 0.020 1 472 40 40 GLN HB2 H 1.970 0.020 2 473 40 40 GLN HB3 H 2.230 0.020 2 474 40 40 GLN HG2 H 2.362 0.020 2 475 40 40 GLN HG3 H 2.415 0.020 2 476 40 40 GLN HE21 H 7.463 0.020 2 477 40 40 GLN HE22 H 6.847 0.020 2 478 40 40 GLN C C 175.146 0.400 1 479 40 40 GLN CA C 55.488 0.400 1 480 40 40 GLN CB C 27.858 0.400 1 481 40 40 GLN CG C 34.044 0.400 1 482 40 40 GLN N N 125.570 0.400 1 483 40 40 GLN NE2 N 113.102 0.400 1 484 41 41 ILE H H 7.604 0.020 1 485 41 41 ILE HA H 4.344 0.020 1 486 41 41 ILE HB H 1.859 0.020 1 487 41 41 ILE HG12 H 1.602 0.020 2 488 41 41 ILE HG13 H 1.845 0.020 2 489 41 41 ILE HG2 H 0.901 0.020 1 490 41 41 ILE HD1 H 0.995 0.020 1 491 41 41 ILE C C 172.593 0.400 1 492 41 41 ILE CA C 60.955 0.400 1 493 41 41 ILE CB C 40.240 0.400 1 494 41 41 ILE CG1 C 28.635 0.400 1 495 41 41 ILE CG2 C 17.129 0.400 1 496 41 41 ILE CD1 C 14.700 0.400 1 497 41 41 ILE N N 122.094 0.400 1 498 42 42 VAL H H 7.317 0.020 1 499 42 42 VAL HA H 4.027 0.020 1 500 42 42 VAL HB H 2.176 0.020 1 501 42 42 VAL HG1 H 1.056 0.020 2 502 42 42 VAL HG2 H 1.088 0.020 2 503 42 42 VAL C C 175.238 0.400 1 504 42 42 VAL CA C 63.014 0.400 1 505 42 42 VAL CB C 32.875 0.400 1 506 42 42 VAL CG1 C 21.425 0.400 1 507 42 42 VAL CG2 C 21.006 0.400 1 508 42 42 VAL N N 121.529 0.400 1 509 43 43 ASP H H 8.155 0.020 1 510 43 43 ASP HA H 4.696 0.020 1 511 43 43 ASP HB2 H 2.540 0.020 2 512 43 43 ASP HB3 H 2.725 0.020 2 513 43 43 ASP C C 174.301 0.400 1 514 43 43 ASP CA C 54.844 0.400 1 515 43 43 ASP CB C 43.084 0.400 1 516 43 43 ASP N N 122.448 0.400 1 517 44 44 ILE H H 8.086 0.020 1 518 44 44 ILE HA H 4.380 0.020 1 519 44 44 ILE HB H 1.765 0.020 1 520 44 44 ILE HG12 H 0.692 0.020 2 521 44 44 ILE HG13 H 1.785 0.020 2 522 44 44 ILE HG2 H 1.063 0.020 1 523 44 44 ILE HD1 H 0.422 0.020 1 524 44 44 ILE C C 174.483 0.400 1 525 44 44 ILE CA C 59.891 0.400 1 526 44 44 ILE CB C 40.177 0.400 1 527 44 44 ILE CG1 C 29.353 0.400 1 528 44 44 ILE CG2 C 16.136 0.400 1 529 44 44 ILE CD1 C 14.256 0.400 1 530 44 44 ILE N N 122.479 0.400 1 531 45 45 ASP H H 7.697 0.020 1 532 45 45 ASP HA H 4.383 0.020 1 533 45 45 ASP HB2 H 2.379 0.020 2 534 45 45 ASP HB3 H 2.500 0.020 2 535 45 45 ASP C C 177.930 0.400 1 536 45 45 ASP CA C 55.517 0.400 1 537 45 45 ASP CB C 41.016 0.400 1 538 45 45 ASP N N 123.892 0.400 1 539 46 46 LYS H H 8.933 0.020 1 540 46 46 LYS HA H 3.954 0.020 1 541 46 46 LYS HB2 H 1.265 0.020 2 542 46 46 LYS HB3 H 1.325 0.020 2 543 46 46 LYS HG2 H 0.937 0.020 2 544 46 46 LYS HG3 H 1.312 0.020 2 545 46 46 LYS HD2 H -0.684 0.020 2 546 46 46 LYS HD3 H 1.077 0.020 2 547 46 46 LYS HE2 H 2.928 0.020 2 548 46 46 LYS HE3 H 2.928 0.020 2 549 46 46 LYS C C 175.197 0.400 1 550 46 46 LYS CA C 56.776 0.400 1 551 46 46 LYS CB C 29.580 0.400 1 552 46 46 LYS CG C 24.595 0.400 1 553 46 46 LYS CD C 29.706 0.400 1 554 46 46 LYS CE C 42.522 0.400 1 555 46 46 LYS N N 124.558 0.400 1 556 47 47 ARG H H 6.991 0.020 1 557 47 47 ARG HA H 4.627 0.020 1 558 47 47 ARG HB2 H 0.061 0.020 2 559 47 47 ARG HB3 H 1.148 0.020 2 560 47 47 ARG HG2 H 0.945 0.020 2 561 47 47 ARG HG3 H 1.266 0.020 2 562 47 47 ARG HD2 H 2.731 0.020 2 563 47 47 ARG HD3 H 3.334 0.020 2 564 47 47 ARG HE H 7.212 0.020 1 565 47 47 ARG HH21 H 6.583 0.020 2 566 47 47 ARG HH22 H 6.583 0.020 2 567 47 47 ARG C C 174.021 0.400 1 568 47 47 ARG CA C 52.254 0.400 1 569 47 47 ARG CB C 32.289 0.400 1 570 47 47 ARG CG C 26.819 0.400 1 571 47 47 ARG CD C 42.463 0.400 1 572 47 47 ARG N N 126.468 0.400 1 573 47 47 ARG NE N 86.156 0.400 1 574 47 47 ARG NH2 N 71.174 0.400 1 575 48 48 LYS H H 7.936 0.020 1 576 48 48 LYS HA H 4.247 0.020 1 577 48 48 LYS HB2 H 1.115 0.020 2 578 48 48 LYS HB3 H 1.602 0.020 2 579 48 48 LYS HG2 H 0.871 0.020 2 580 48 48 LYS HG3 H 1.523 0.020 2 581 48 48 LYS HD2 H 1.531 0.020 2 582 48 48 LYS HD3 H 1.531 0.020 2 583 48 48 LYS HE2 H 2.984 0.020 2 584 48 48 LYS HE3 H 2.984 0.020 2 585 48 48 LYS C C 174.474 0.400 1 586 48 48 LYS CA C 55.704 0.400 1 587 48 48 LYS CB C 32.326 0.400 1 588 48 48 LYS CG C 24.360 0.400 1 589 48 48 LYS CD C 30.620 0.400 1 590 48 48 LYS CE C 41.443 0.400 1 591 48 48 LYS N N 119.385 0.400 1 592 49 49 TYR H H 8.540 0.020 1 593 49 49 TYR HA H 4.551 0.020 1 594 49 49 TYR HB2 H 2.513 0.020 2 595 49 49 TYR HB3 H 3.190 0.020 2 596 49 49 TYR HD1 H 7.057 0.020 1 597 49 49 TYR HD2 H 7.057 0.020 1 598 49 49 TYR HE1 H 6.854 0.020 1 599 49 49 TYR HE2 H 6.854 0.020 1 600 49 49 TYR C C 174.842 0.400 1 601 49 49 TYR CA C 59.787 0.400 1 602 49 49 TYR CB C 37.995 0.400 1 603 49 49 TYR CD1 C 133.361 0.400 1 604 49 49 TYR CE1 C 117.774 0.400 1 605 49 49 TYR N N 123.668 0.400 1 606 50 50 LEU H H 9.094 0.020 1 607 50 50 LEU HA H 4.870 0.020 1 608 50 50 LEU HB2 H 0.772 0.020 2 609 50 50 LEU HB3 H 1.726 0.020 2 610 50 50 LEU HG H 1.391 0.020 1 611 50 50 LEU HD1 H 0.450 0.020 2 612 50 50 LEU HD2 H 0.326 0.020 2 613 50 50 LEU C C 176.683 0.400 1 614 50 50 LEU CA C 52.843 0.400 1 615 50 50 LEU CB C 41.105 0.400 1 616 50 50 LEU CG C 27.314 0.400 1 617 50 50 LEU CD1 C 24.266 0.400 1 618 50 50 LEU CD2 C 26.291 0.400 1 619 50 50 LEU N N 125.090 0.400 1 620 51 51 VAL H H 8.753 0.020 1 621 51 51 VAL HA H 4.445 0.020 1 622 51 51 VAL HB H 1.744 0.020 1 623 51 51 VAL HG1 H 0.694 0.020 2 624 51 51 VAL HG2 H 0.811 0.020 2 625 51 51 VAL C C 172.935 0.400 1 626 51 51 VAL CA C 59.499 0.400 1 627 51 51 VAL CB C 34.470 0.400 1 628 51 51 VAL CG1 C 22.694 0.400 1 629 51 51 VAL CG2 C 22.240 0.400 1 630 51 51 VAL N N 129.242 0.400 1 631 52 52 PRO HA H 4.460 0.020 1 632 52 52 PRO HB2 H 2.044 0.020 2 633 52 52 PRO HB3 H 2.636 0.020 2 634 52 52 PRO HG2 H 1.924 0.020 2 635 52 52 PRO HG3 H 2.250 0.020 2 636 52 52 PRO HD2 H 3.333 0.020 2 637 52 52 PRO HD3 H 4.236 0.020 2 638 52 52 PRO C C 176.910 0.400 1 639 52 52 PRO CA C 64.284 0.400 1 640 52 52 PRO CB C 32.666 0.400 1 641 52 52 PRO CG C 28.542 0.400 1 642 52 52 PRO CD C 51.530 0.400 1 643 53 53 SER H H 8.319 0.020 1 644 53 53 SER HA H 3.731 0.020 1 645 53 53 SER HB2 H 3.602 0.020 2 646 53 53 SER HB3 H 3.673 0.020 2 647 53 53 SER C C 174.850 0.400 1 648 53 53 SER CA C 60.715 0.400 1 649 53 53 SER CB C 63.410 0.400 1 650 53 53 SER N N 117.796 0.400 1 651 54 54 ASP H H 8.435 0.020 1 652 54 54 ASP HA H 4.607 0.020 1 653 54 54 ASP HB2 H 2.698 0.020 2 654 54 54 ASP HB3 H 2.782 0.020 2 655 54 54 ASP C C 177.087 0.400 1 656 54 54 ASP CA C 54.151 0.400 1 657 54 54 ASP CB C 40.759 0.400 1 658 54 54 ASP N N 115.122 0.400 1 659 55 55 ILE H H 6.906 0.020 1 660 55 55 ILE HA H 4.625 0.020 1 661 55 55 ILE HB H 1.996 0.020 1 662 55 55 ILE HG12 H 1.317 0.020 2 663 55 55 ILE HG13 H 1.527 0.020 2 664 55 55 ILE HG2 H 0.956 0.020 1 665 55 55 ILE HD1 H 0.784 0.020 1 666 55 55 ILE C C 175.707 0.400 1 667 55 55 ILE CA C 60.661 0.400 1 668 55 55 ILE CB C 38.974 0.400 1 669 55 55 ILE CG1 C 25.201 0.400 1 670 55 55 ILE CG2 C 17.218 0.400 1 671 55 55 ILE CD1 C 14.648 0.400 1 672 55 55 ILE N N 113.900 0.400 1 673 56 56 THR H H 8.749 0.020 1 674 56 56 THR HA H 5.036 0.020 1 675 56 56 THR HB H 4.877 0.020 1 676 56 56 THR HG2 H 1.246 0.020 1 677 56 56 THR C C 176.489 0.400 1 678 56 56 THR CA C 60.657 0.400 1 679 56 56 THR CB C 72.203 0.400 1 680 56 56 THR CG2 C 22.005 0.400 1 681 56 56 THR N N 112.164 0.400 1 682 57 57 VAL H H 8.712 0.020 1 683 57 57 VAL HA H 3.705 0.020 1 684 57 57 VAL HB H 2.283 0.020 1 685 57 57 VAL HG1 H 0.833 0.020 2 686 57 57 VAL HG2 H 1.010 0.020 2 687 57 57 VAL C C 178.363 0.400 1 688 57 57 VAL CA C 66.731 0.400 1 689 57 57 VAL CB C 31.725 0.400 1 690 57 57 VAL CG1 C 21.739 0.400 1 691 57 57 VAL CG2 C 24.691 0.400 1 692 57 57 VAL N N 122.391 0.400 1 693 58 58 ALA H H 8.309 0.020 1 694 58 58 ALA HA H 4.157 0.020 1 695 58 58 ALA HB H 1.431 0.020 1 696 58 58 ALA C C 180.404 0.400 1 697 58 58 ALA CA C 55.534 0.400 1 698 58 58 ALA CB C 18.450 0.400 1 699 58 58 ALA N N 120.841 0.400 1 700 59 59 GLN H H 7.871 0.020 1 701 59 59 GLN HA H 4.149 0.020 1 702 59 59 GLN HB2 H 2.040 0.020 2 703 59 59 GLN HB3 H 2.572 0.020 2 704 59 59 GLN HG2 H 2.446 0.020 2 705 59 59 GLN HG3 H 2.483 0.020 2 706 59 59 GLN HE21 H 7.824 0.020 2 707 59 59 GLN HE22 H 7.002 0.020 2 708 59 59 GLN C C 179.483 0.400 1 709 59 59 GLN CA C 59.143 0.400 1 710 59 59 GLN CB C 29.777 0.400 1 711 59 59 GLN CG C 35.507 0.400 1 712 59 59 GLN N N 117.867 0.400 1 713 59 59 GLN NE2 N 113.065 0.400 1 714 60 60 PHE H H 8.967 0.020 1 715 60 60 PHE HA H 4.385 0.020 1 716 60 60 PHE HB2 H 3.118 0.020 2 717 60 60 PHE HB3 H 3.341 0.020 2 718 60 60 PHE HD1 H 7.010 0.020 1 719 60 60 PHE HD2 H 7.010 0.020 1 720 60 60 PHE HE1 H 6.890 0.020 1 721 60 60 PHE HE2 H 6.890 0.020 1 722 60 60 PHE HZ H 6.767 0.020 1 723 60 60 PHE C C 176.491 0.400 1 724 60 60 PHE CA C 59.916 0.400 1 725 60 60 PHE CB C 39.433 0.400 1 726 60 60 PHE CD1 C 131.566 0.400 1 727 60 60 PHE CE1 C 130.195 0.400 1 728 60 60 PHE CZ C 128.769 0.400 1 729 60 60 PHE N N 122.590 0.400 1 730 61 61 MET H H 8.818 0.020 1 731 61 61 MET HA H 3.377 0.020 1 732 61 61 MET HB2 H 2.044 0.020 2 733 61 61 MET HB3 H 2.244 0.020 2 734 61 61 MET HG2 H 1.977 0.020 2 735 61 61 MET HG3 H 2.297 0.020 2 736 61 61 MET HE H 1.892 0.020 1 737 61 61 MET C C 177.565 0.400 1 738 61 61 MET CA C 60.084 0.400 1 739 61 61 MET CB C 32.458 0.400 1 740 61 61 MET CG C 32.041 0.400 1 741 61 61 MET CE C 16.869 0.400 1 742 61 61 MET N N 119.280 0.400 1 743 62 62 TRP H H 7.490 0.020 1 744 62 62 TRP HA H 4.124 0.020 1 745 62 62 TRP HB2 H 3.316 0.020 2 746 62 62 TRP HB3 H 3.454 0.020 2 747 62 62 TRP HD1 H 7.313 0.020 1 748 62 62 TRP HE1 H 10.120 0.020 1 749 62 62 TRP HE3 H 7.653 0.020 1 750 62 62 TRP HZ2 H 7.466 0.020 1 751 62 62 TRP HZ3 H 7.118 0.020 1 752 62 62 TRP HH2 H 7.202 0.020 1 753 62 62 TRP C C 177.993 0.400 1 754 62 62 TRP CA C 60.926 0.400 1 755 62 62 TRP CB C 28.966 0.400 1 756 62 62 TRP CD1 C 127.438 0.400 1 757 62 62 TRP CE3 C 120.617 0.400 1 758 62 62 TRP CZ2 C 114.769 0.400 1 759 62 62 TRP CZ3 C 121.894 0.400 1 760 62 62 TRP CH2 C 124.672 0.400 1 761 62 62 TRP N N 118.988 0.400 1 762 62 62 TRP NE1 N 128.686 0.400 1 763 63 63 ILE H H 7.762 0.020 1 764 63 63 ILE HA H 3.519 0.020 1 765 63 63 ILE HB H 2.098 0.020 1 766 63 63 ILE HG12 H 1.195 0.020 2 767 63 63 ILE HG13 H 1.987 0.020 2 768 63 63 ILE HG2 H 0.748 0.020 1 769 63 63 ILE HD1 H 0.830 0.020 1 770 63 63 ILE C C 178.741 0.400 1 771 63 63 ILE CA C 65.864 0.400 1 772 63 63 ILE CB C 37.686 0.400 1 773 63 63 ILE CG1 C 29.393 0.400 1 774 63 63 ILE CG2 C 16.040 0.400 1 775 63 63 ILE CD1 C 14.271 0.400 1 776 63 63 ILE N N 121.019 0.400 1 777 64 64 ILE H H 7.785 0.020 1 778 64 64 ILE HA H 3.052 0.020 1 779 64 64 ILE HB H 1.386 0.020 1 780 64 64 ILE HG12 H 0.169 0.020 2 781 64 64 ILE HG13 H 0.453 0.020 2 782 64 64 ILE HG2 H -0.033 0.020 1 783 64 64 ILE HD1 H -0.054 0.020 1 784 64 64 ILE C C 176.964 0.400 1 785 64 64 ILE CA C 64.272 0.400 1 786 64 64 ILE CB C 35.948 0.400 1 787 64 64 ILE CG1 C 27.140 0.400 1 788 64 64 ILE CG2 C 16.468 0.400 1 789 64 64 ILE CD1 C 11.312 0.400 1 790 64 64 ILE N N 120.153 0.400 1 791 65 65 ARG H H 8.045 0.020 1 792 65 65 ARG HA H 3.338 0.020 1 793 65 65 ARG HB2 H 1.660 0.020 2 794 65 65 ARG HB3 H 1.729 0.020 2 795 65 65 ARG HG2 H 1.099 0.020 2 796 65 65 ARG HG3 H 1.551 0.020 2 797 65 65 ARG HD2 H 2.400 0.020 2 798 65 65 ARG HD3 H 2.630 0.020 2 799 65 65 ARG HE H 7.165 0.020 1 800 65 65 ARG HH11 H 6.666 0.020 2 801 65 65 ARG HH12 H 6.246 0.020 2 802 65 65 ARG HH21 H 6.476 0.020 2 803 65 65 ARG HH22 H 6.476 0.020 2 804 65 65 ARG C C 178.188 0.400 1 805 65 65 ARG CA C 60.433 0.400 1 806 65 65 ARG CB C 30.180 0.400 1 807 65 65 ARG CG C 28.949 0.400 1 808 65 65 ARG CD C 42.942 0.400 1 809 65 65 ARG N N 117.392 0.400 1 810 65 65 ARG NE N 81.850 0.400 1 811 66 66 LYS H H 7.781 0.020 1 812 66 66 LYS HA H 3.952 0.020 1 813 66 66 LYS HB2 H 1.729 0.020 2 814 66 66 LYS HB3 H 1.729 0.020 2 815 66 66 LYS HG2 H 1.272 0.020 2 816 66 66 LYS HG3 H 1.405 0.020 2 817 66 66 LYS HD2 H 1.603 0.020 2 818 66 66 LYS HD3 H 1.603 0.020 2 819 66 66 LYS HE2 H 2.815 0.020 2 820 66 66 LYS HE3 H 2.895 0.020 2 821 66 66 LYS C C 179.782 0.400 1 822 66 66 LYS CA C 58.849 0.400 1 823 66 66 LYS CB C 32.155 0.400 1 824 66 66 LYS CG C 25.006 0.400 1 825 66 66 LYS CD C 29.333 0.400 1 826 66 66 LYS CE C 42.019 0.400 1 827 66 66 LYS N N 116.704 0.400 1 828 67 67 ARG H H 8.046 0.020 1 829 67 67 ARG HA H 4.098 0.020 1 830 67 67 ARG HB2 H 1.827 0.020 2 831 67 67 ARG HB3 H 1.872 0.020 2 832 67 67 ARG HG2 H 1.617 0.020 2 833 67 67 ARG HG3 H 1.664 0.020 2 834 67 67 ARG HD2 H 3.023 0.020 2 835 67 67 ARG HD3 H 3.290 0.020 2 836 67 67 ARG HE H 8.224 0.020 1 837 67 67 ARG HH11 H 7.453 0.020 2 838 67 67 ARG HH21 H 7.206 0.020 2 839 67 67 ARG C C 178.392 0.400 1 840 67 67 ARG CA C 57.903 0.400 1 841 67 67 ARG CB C 29.999 0.400 1 842 67 67 ARG CG C 27.608 0.400 1 843 67 67 ARG CD C 42.194 0.400 1 844 67 67 ARG N N 121.437 0.400 1 845 67 67 ARG NE N 84.842 0.400 1 846 67 67 ARG NH2 N 71.786 0.400 1 847 68 68 ILE H H 7.677 0.020 1 848 68 68 ILE HA H 4.402 0.020 1 849 68 68 ILE HB H 2.098 0.020 1 850 68 68 ILE HG12 H 1.066 0.020 2 851 68 68 ILE HG13 H 1.291 0.020 2 852 68 68 ILE HG2 H 0.627 0.020 1 853 68 68 ILE HD1 H 0.529 0.020 1 854 68 68 ILE C C 174.525 0.400 1 855 68 68 ILE CA C 61.141 0.400 1 856 68 68 ILE CB C 37.095 0.400 1 857 68 68 ILE CG1 C 25.006 0.400 1 858 68 68 ILE CG2 C 16.659 0.400 1 859 68 68 ILE CD1 C 14.196 0.400 1 860 68 68 ILE N N 109.720 0.400 1 861 69 69 GLN H H 7.583 0.020 1 862 69 69 GLN HA H 3.764 0.020 1 863 69 69 GLN HB2 H 2.099 0.020 2 864 69 69 GLN HB3 H 2.213 0.020 2 865 69 69 GLN HG2 H 2.222 0.020 2 866 69 69 GLN HG3 H 2.222 0.020 2 867 69 69 GLN HE21 H 7.620 0.020 2 868 69 69 GLN HE22 H 6.799 0.020 2 869 69 69 GLN C C 175.384 0.400 1 870 69 69 GLN CA C 56.320 0.400 1 871 69 69 GLN CB C 26.007 0.400 1 872 69 69 GLN CG C 34.325 0.400 1 873 69 69 GLN N N 118.211 0.400 1 874 69 69 GLN NE2 N 112.679 0.400 1 875 70 70 LEU H H 7.849 0.020 1 876 70 70 LEU HA H 4.563 0.020 1 877 70 70 LEU HB2 H 1.151 0.020 2 878 70 70 LEU HB3 H 1.549 0.020 2 879 70 70 LEU HG H 0.630 0.020 1 880 70 70 LEU C C 175.561 0.400 1 881 70 70 LEU CA C 52.917 0.400 1 882 70 70 LEU CB C 43.937 0.400 1 883 70 70 LEU CG C 26.850 0.400 1 884 70 70 LEU N N 122.390 0.400 1 885 71 71 PRO HA H 4.450 0.020 1 886 71 71 PRO HB2 H 1.913 0.020 2 887 71 71 PRO HB3 H 2.510 0.020 2 888 71 71 PRO HG2 H 2.065 0.020 2 889 71 71 PRO HG3 H 2.065 0.020 2 890 71 71 PRO HD2 H 3.490 0.020 2 891 71 71 PRO HD3 H 4.290 0.020 2 892 71 71 PRO C C 177.736 0.400 1 893 71 71 PRO CA C 63.549 0.400 1 894 71 71 PRO CB C 32.829 0.400 1 895 71 71 PRO CG C 27.822 0.400 1 896 71 71 PRO CD C 51.660 0.400 1 897 72 72 SER H H 8.673 0.020 1 898 72 72 SER HA H 4.003 0.020 1 899 72 72 SER HB2 H 3.930 0.020 2 900 72 72 SER HB3 H 3.930 0.020 2 901 72 72 SER C C 174.941 0.400 1 902 72 72 SER CA C 61.879 0.400 1 903 72 72 SER CB C 63.011 0.400 1 904 72 72 SER N N 117.542 0.400 1 905 73 73 GLU H H 9.087 0.020 1 906 73 73 GLU HA H 4.234 0.020 1 907 73 73 GLU HB2 H 2.056 0.020 2 908 73 73 GLU HB3 H 2.097 0.020 2 909 73 73 GLU HG2 H 2.213 0.020 2 910 73 73 GLU HG3 H 2.303 0.020 2 911 73 73 GLU C C 176.546 0.400 1 912 73 73 GLU CA C 57.715 0.400 1 913 73 73 GLU CB C 28.720 0.400 1 914 73 73 GLU CG C 36.095 0.400 1 915 73 73 GLU N N 117.886 0.400 1 916 74 74 LYS H H 7.800 0.020 1 917 74 74 LYS HA H 4.529 0.020 1 918 74 74 LYS HB2 H 1.799 0.020 2 919 74 74 LYS HB3 H 2.013 0.020 2 920 74 74 LYS HG2 H 1.406 0.020 2 921 74 74 LYS HG3 H 1.482 0.020 2 922 74 74 LYS HD2 H 1.695 0.020 2 923 74 74 LYS HD3 H 1.736 0.020 2 924 74 74 LYS HE2 H 3.042 0.020 2 925 74 74 LYS HE3 H 3.042 0.020 2 926 74 74 LYS C C 175.084 0.400 1 927 74 74 LYS CA C 54.656 0.400 1 928 74 74 LYS CB C 32.942 0.400 1 929 74 74 LYS CG C 25.365 0.400 1 930 74 74 LYS CD C 28.646 0.400 1 931 74 74 LYS CE C 42.240 0.400 1 932 74 74 LYS N N 120.857 0.400 1 933 75 75 ALA H H 8.336 0.020 1 934 75 75 ALA HA H 4.134 0.020 1 935 75 75 ALA HB H 1.279 0.020 1 936 75 75 ALA C C 175.419 0.400 1 937 75 75 ALA CA C 51.903 0.400 1 938 75 75 ALA CB C 21.152 0.400 1 939 75 75 ALA N N 125.911 0.400 1 940 76 76 ILE H H 7.314 0.020 1 941 76 76 ILE HA H 4.703 0.020 1 942 76 76 ILE HB H 1.331 0.020 1 943 76 76 ILE HG12 H 0.878 0.020 2 944 76 76 ILE HG13 H 1.475 0.020 2 945 76 76 ILE HG2 H 0.506 0.020 1 946 76 76 ILE HD1 H 0.427 0.020 1 947 76 76 ILE C C 171.317 0.400 1 948 76 76 ILE CA C 59.639 0.400 1 949 76 76 ILE CB C 41.873 0.400 1 950 76 76 ILE CG1 C 29.024 0.400 1 951 76 76 ILE CG2 C 15.476 0.400 1 952 76 76 ILE CD1 C 14.232 0.400 1 953 76 76 ILE N N 114.403 0.400 1 954 77 77 PHE H H 8.658 0.020 1 955 77 77 PHE HA H 4.313 0.020 1 956 77 77 PHE HB2 H 2.425 0.020 2 957 77 77 PHE HB3 H 2.548 0.020 2 958 77 77 PHE HD1 H 6.884 0.020 1 959 77 77 PHE HD2 H 6.884 0.020 1 960 77 77 PHE HE1 H 7.189 0.020 1 961 77 77 PHE HE2 H 7.189 0.020 1 962 77 77 PHE HZ H 7.230 0.020 1 963 77 77 PHE C C 173.621 0.400 1 964 77 77 PHE CA C 57.017 0.400 1 965 77 77 PHE CB C 42.801 0.400 1 966 77 77 PHE CD1 C 132.097 0.400 1 967 77 77 PHE CE1 C 130.963 0.400 1 968 77 77 PHE CZ C 129.403 0.400 1 969 77 77 PHE N N 123.506 0.400 1 970 78 78 LEU H H 7.950 0.020 1 971 78 78 LEU HA H 5.263 0.020 1 972 78 78 LEU HB2 H 1.293 0.020 2 973 78 78 LEU HB3 H 1.563 0.020 2 974 78 78 LEU HG H 1.560 0.020 1 975 78 78 LEU HD1 H 0.710 0.020 2 976 78 78 LEU HD2 H 0.756 0.020 2 977 78 78 LEU C C 174.723 0.400 1 978 78 78 LEU CA C 52.784 0.400 1 979 78 78 LEU CB C 44.408 0.400 1 980 78 78 LEU CG C 27.490 0.400 1 981 78 78 LEU CD1 C 23.522 0.400 1 982 78 78 LEU CD2 C 25.568 0.400 1 983 78 78 LEU N N 120.149 0.400 1 984 79 79 PHE H H 9.101 0.020 1 985 79 79 PHE HA H 5.207 0.020 1 986 79 79 PHE HB2 H 2.776 0.020 2 987 79 79 PHE HB3 H 2.832 0.020 2 988 79 79 PHE HD1 H 6.845 0.020 1 989 79 79 PHE HD2 H 6.845 0.020 1 990 79 79 PHE HE1 H 7.260 0.020 1 991 79 79 PHE HE2 H 7.260 0.020 1 992 79 79 PHE HZ H 7.231 0.020 1 993 79 79 PHE C C 176.082 0.400 1 994 79 79 PHE CA C 56.621 0.400 1 995 79 79 PHE CB C 43.882 0.400 1 996 79 79 PHE CD1 C 132.156 0.400 1 997 79 79 PHE CE1 C 131.479 0.400 1 998 79 79 PHE CZ C 129.438 0.400 1 999 79 79 PHE N N 113.867 0.400 1 1000 80 80 VAL H H 9.227 0.020 1 1001 80 80 VAL HA H 4.689 0.020 1 1002 80 80 VAL HB H 2.037 0.020 1 1003 80 80 VAL HG1 H 1.095 0.020 2 1004 80 80 VAL HG2 H 1.070 0.020 2 1005 80 80 VAL C C 176.367 0.400 1 1006 80 80 VAL CA C 61.625 0.400 1 1007 80 80 VAL CB C 33.968 0.400 1 1008 80 80 VAL CG1 C 21.785 0.400 1 1009 80 80 VAL CG2 C 22.016 0.400 1 1010 80 80 VAL N N 122.084 0.400 1 1011 81 81 ASP H H 9.755 0.020 1 1012 81 81 ASP HA H 4.358 0.020 1 1013 81 81 ASP HB2 H 2.579 0.020 2 1014 81 81 ASP HB3 H 3.235 0.020 2 1015 81 81 ASP C C 175.661 0.400 1 1016 81 81 ASP CA C 56.255 0.400 1 1017 81 81 ASP CB C 39.617 0.400 1 1018 81 81 ASP N N 130.523 0.400 1 1019 82 82 LYS H H 8.657 0.020 1 1020 82 82 LYS HA H 3.397 0.020 1 1021 82 82 LYS HB2 H 1.541 0.020 2 1022 82 82 LYS HB3 H 1.831 0.020 2 1023 82 82 LYS HG2 H 0.598 0.020 2 1024 82 82 LYS HG3 H 1.073 0.020 2 1025 82 82 LYS HD2 H 1.412 0.020 2 1026 82 82 LYS HD3 H 1.412 0.020 2 1027 82 82 LYS HE2 H 2.790 0.020 2 1028 82 82 LYS HE3 H 2.790 0.020 2 1029 82 82 LYS C C 174.999 0.400 1 1030 82 82 LYS CA C 57.947 0.400 1 1031 82 82 LYS CB C 30.649 0.400 1 1032 82 82 LYS CG C 25.010 0.400 1 1033 82 82 LYS CD C 29.214 0.400 1 1034 82 82 LYS CE C 42.046 0.400 1 1035 82 82 LYS N N 110.947 0.400 1 1036 83 83 THR H H 7.965 0.020 1 1037 83 83 THR HA H 4.839 0.020 1 1038 83 83 THR HB H 4.202 0.020 1 1039 83 83 THR HG2 H 1.254 0.020 1 1040 83 83 THR C C 173.291 0.400 1 1041 83 83 THR CA C 61.180 0.400 1 1042 83 83 THR CB C 71.927 0.400 1 1043 83 83 THR CG2 C 21.334 0.400 1 1044 83 83 THR N N 113.753 0.400 1 1045 84 84 VAL H H 8.848 0.020 1 1046 84 84 VAL HA H 3.383 0.020 1 1047 84 84 VAL HB H 2.085 0.020 1 1048 84 84 VAL C C 175.614 0.400 1 1049 84 84 VAL CA C 60.152 0.400 1 1050 84 84 VAL CB C 32.739 0.400 1 1051 84 84 VAL N N 128.338 0.400 1 1052 85 85 PRO HA H 4.611 0.020 1 1053 85 85 PRO HB2 H 1.905 0.020 2 1054 85 85 PRO HB3 H 2.184 0.020 2 1055 85 85 PRO HG2 H 1.725 0.020 2 1056 85 85 PRO HG3 H 1.969 0.020 2 1057 85 85 PRO HD2 H 3.885 0.020 2 1058 85 85 PRO HD3 H 3.986 0.020 2 1059 85 85 PRO C C 175.896 0.400 1 1060 85 85 PRO CA C 61.607 0.400 1 1061 85 85 PRO CB C 32.388 0.400 1 1062 85 85 PRO CG C 26.800 0.400 1 1063 85 85 PRO CD C 50.722 0.400 1 1064 86 86 GLN H H 8.502 0.020 1 1065 86 86 GLN HA H 4.191 0.020 1 1066 86 86 GLN HB2 H 2.104 0.020 2 1067 86 86 GLN HB3 H 2.104 0.020 2 1068 86 86 GLN HG2 H 2.474 0.020 2 1069 86 86 GLN HG3 H 2.573 0.020 2 1070 86 86 GLN HE21 H 7.527 0.020 2 1071 86 86 GLN HE22 H 6.946 0.020 2 1072 86 86 GLN C C 177.693 0.400 1 1073 86 86 GLN CA C 56.954 0.400 1 1074 86 86 GLN CB C 28.914 0.400 1 1075 86 86 GLN CG C 34.108 0.400 1 1076 86 86 GLN N N 122.517 0.400 1 1077 86 86 GLN NE2 N 112.366 0.400 1 1078 87 87 SER H H 8.492 0.020 1 1079 87 87 SER HA H 3.949 0.020 1 1080 87 87 SER HB2 H 3.992 0.020 2 1081 87 87 SER HB3 H 3.992 0.020 2 1082 87 87 SER C C 174.226 0.400 1 1083 87 87 SER CA C 61.851 0.400 1 1084 87 87 SER CB C 63.839 0.400 1 1085 87 87 SER N N 120.271 0.400 1 1086 88 88 SER H H 7.643 0.020 1 1087 88 88 SER HA H 4.460 0.020 1 1088 88 88 SER HB2 H 3.846 0.020 2 1089 88 88 SER HB3 H 4.147 0.020 2 1090 88 88 SER C C 175.647 0.400 1 1091 88 88 SER CA C 57.861 0.400 1 1092 88 88 SER CB C 63.738 0.400 1 1093 88 88 SER N N 110.620 0.400 1 1094 89 89 LEU H H 7.239 0.020 1 1095 89 89 LEU HA H 4.364 0.020 1 1096 89 89 LEU HB2 H 1.605 0.020 2 1097 89 89 LEU HB3 H 1.812 0.020 2 1098 89 89 LEU HG H 1.732 0.020 1 1099 89 89 LEU HD1 H 0.875 0.020 2 1100 89 89 LEU HD2 H 0.998 0.020 2 1101 89 89 LEU C C 177.300 0.400 1 1102 89 89 LEU CA C 55.538 0.400 1 1103 89 89 LEU CB C 43.239 0.400 1 1104 89 89 LEU CG C 27.055 0.400 1 1105 89 89 LEU CD1 C 23.484 0.400 1 1106 89 89 LEU CD2 C 26.251 0.400 1 1107 89 89 LEU N N 123.523 0.400 1 1108 90 90 THR H H 8.335 0.020 1 1109 90 90 THR HA H 4.816 0.020 1 1110 90 90 THR HB H 4.862 0.020 1 1111 90 90 THR HG2 H 1.194 0.020 1 1112 90 90 THR C C 176.542 0.400 1 1113 90 90 THR CA C 60.795 0.400 1 1114 90 90 THR CB C 70.421 0.400 1 1115 90 90 THR CG2 C 21.983 0.400 1 1116 90 90 THR N N 109.709 0.400 1 1117 91 91 MET H H 9.173 0.020 1 1118 91 91 MET HA H 4.444 0.020 1 1119 91 91 MET HB2 H 1.382 0.020 2 1120 91 91 MET HB3 H 2.058 0.020 2 1121 91 91 MET HG2 H 2.127 0.020 2 1122 91 91 MET HG3 H 2.274 0.020 2 1123 91 91 MET HE H 1.627 0.020 1 1124 91 91 MET C C 179.728 0.400 1 1125 91 91 MET CA C 55.613 0.400 1 1126 91 91 MET CB C 27.916 0.400 1 1127 91 91 MET CG C 32.362 0.400 1 1128 91 91 MET CE C 16.954 0.400 1 1129 91 91 MET N N 120.075 0.400 1 1130 92 92 GLY H H 9.540 0.020 1 1131 92 92 GLY HA2 H 3.737 0.020 2 1132 92 92 GLY HA3 H 3.984 0.020 2 1133 92 92 GLY C C 176.558 0.400 1 1134 92 92 GLY CA C 47.290 0.400 1 1135 92 92 GLY N N 108.366 0.400 1 1136 93 93 GLN H H 7.937 0.020 1 1137 93 93 GLN HA H 4.132 0.020 1 1138 93 93 GLN HB2 H 1.945 0.020 2 1139 93 93 GLN HB3 H 2.451 0.020 2 1140 93 93 GLN HG2 H 2.458 0.020 2 1141 93 93 GLN HG3 H 2.458 0.020 2 1142 93 93 GLN HE21 H 7.568 0.020 2 1143 93 93 GLN HE22 H 6.824 0.020 2 1144 93 93 GLN C C 179.655 0.400 1 1145 93 93 GLN CA C 58.772 0.400 1 1146 93 93 GLN CB C 29.196 0.400 1 1147 93 93 GLN CG C 34.765 0.400 1 1148 93 93 GLN N N 122.852 0.400 1 1149 93 93 GLN NE2 N 111.274 0.400 1 1150 94 94 LEU H H 8.684 0.020 1 1151 94 94 LEU HA H 4.047 0.020 1 1152 94 94 LEU HB2 H 1.422 0.020 2 1153 94 94 LEU HB3 H 1.949 0.020 2 1154 94 94 LEU HG H 1.555 0.020 1 1155 94 94 LEU HD1 H 0.979 0.020 2 1156 94 94 LEU HD2 H 0.860 0.020 2 1157 94 94 LEU C C 177.829 0.400 1 1158 94 94 LEU CA C 57.933 0.400 1 1159 94 94 LEU CB C 42.076 0.400 1 1160 94 94 LEU CG C 26.728 0.400 1 1161 94 94 LEU CD1 C 24.007 0.400 1 1162 94 94 LEU CD2 C 26.062 0.400 1 1163 94 94 LEU N N 121.901 0.400 1 1164 95 95 TYR H H 8.823 0.020 1 1165 95 95 TYR HA H 3.805 0.020 1 1166 95 95 TYR HB2 H 2.970 0.020 2 1167 95 95 TYR HB3 H 3.203 0.020 2 1168 95 95 TYR HD1 H 6.772 0.020 1 1169 95 95 TYR HD2 H 6.772 0.020 1 1170 95 95 TYR HE1 H 6.837 0.020 1 1171 95 95 TYR HE2 H 6.837 0.020 1 1172 95 95 TYR C C 175.965 0.400 1 1173 95 95 TYR CA C 62.554 0.400 1 1174 95 95 TYR CB C 39.461 0.400 1 1175 95 95 TYR CD1 C 131.578 0.400 1 1176 95 95 TYR CE1 C 118.469 0.400 1 1177 95 95 TYR N N 118.768 0.400 1 1178 96 96 GLU H H 7.839 0.020 1 1179 96 96 GLU HA H 3.769 0.020 1 1180 96 96 GLU HB2 H 2.086 0.020 2 1181 96 96 GLU HB3 H 2.086 0.020 2 1182 96 96 GLU HG2 H 2.405 0.020 2 1183 96 96 GLU HG3 H 2.405 0.020 2 1184 96 96 GLU C C 178.002 0.400 1 1185 96 96 GLU CA C 59.062 0.400 1 1186 96 96 GLU CB C 29.392 0.400 1 1187 96 96 GLU CG C 35.888 0.400 1 1188 96 96 GLU N N 115.540 0.400 1 1189 97 97 LYS H H 7.347 0.020 1 1190 97 97 LYS HA H 4.246 0.020 1 1191 97 97 LYS HB2 H 1.936 0.020 2 1192 97 97 LYS HB3 H 1.936 0.020 2 1193 97 97 LYS HG2 H 1.524 0.020 2 1194 97 97 LYS HG3 H 1.577 0.020 2 1195 97 97 LYS HD2 H 1.671 0.020 2 1196 97 97 LYS HD3 H 1.724 0.020 2 1197 97 97 LYS HE2 H 3.028 0.020 2 1198 97 97 LYS HE3 H 3.028 0.020 2 1199 97 97 LYS C C 178.777 0.400 1 1200 97 97 LYS CA C 58.190 0.400 1 1201 97 97 LYS CB C 34.841 0.400 1 1202 97 97 LYS CG C 24.966 0.400 1 1203 97 97 LYS CD C 29.064 0.400 1 1204 97 97 LYS CE C 42.028 0.400 1 1205 97 97 LYS N N 114.484 0.400 1 1206 98 98 GLU H H 8.281 0.020 1 1207 98 98 GLU HA H 4.826 0.020 1 1208 98 98 GLU HB2 H 1.474 0.020 2 1209 98 98 GLU HB3 H 2.301 0.020 2 1210 98 98 GLU HG2 H 2.106 0.020 2 1211 98 98 GLU HG3 H 2.243 0.020 2 1212 98 98 GLU C C 177.113 0.400 1 1213 98 98 GLU CA C 55.161 0.400 1 1214 98 98 GLU CB C 30.530 0.400 1 1215 98 98 GLU CG C 34.514 0.400 1 1216 98 98 GLU N N 113.173 0.400 1 1217 99 99 LYS H H 7.923 0.020 1 1218 99 99 LYS HA H 3.888 0.020 1 1219 99 99 LYS HB2 H 1.062 0.020 2 1220 99 99 LYS HB3 H 1.163 0.020 2 1221 99 99 LYS HG2 H 0.966 0.020 2 1222 99 99 LYS HG3 H 1.091 0.020 2 1223 99 99 LYS HD2 H 0.728 0.020 2 1224 99 99 LYS HD3 H 1.117 0.020 2 1225 99 99 LYS HE2 H 2.780 0.020 2 1226 99 99 LYS HE3 H 2.780 0.020 2 1227 99 99 LYS C C 174.737 0.400 1 1228 99 99 LYS CA C 57.367 0.400 1 1229 99 99 LYS CB C 31.614 0.400 1 1230 99 99 LYS CG C 22.494 0.400 1 1231 99 99 LYS CD C 29.199 0.400 1 1232 99 99 LYS CE C 42.436 0.400 1 1233 99 99 LYS N N 119.507 0.400 1 1234 100 100 ASP H H 8.777 0.020 1 1235 100 100 ASP HA H 4.532 0.020 1 1236 100 100 ASP HB2 H 2.941 0.020 2 1237 100 100 ASP HB3 H 3.736 0.020 2 1238 100 100 ASP C C 177.104 0.400 1 1239 100 100 ASP CA C 54.026 0.400 1 1240 100 100 ASP CB C 43.308 0.400 1 1241 100 100 ASP N N 123.636 0.400 1 1242 101 101 GLU H H 8.666 0.020 1 1243 101 101 GLU HA H 4.156 0.020 1 1244 101 101 GLU HB2 H 1.998 0.020 2 1245 101 101 GLU HB3 H 1.998 0.020 2 1246 101 101 GLU HG2 H 2.145 0.020 2 1247 101 101 GLU HG3 H 2.340 0.020 2 1248 101 101 GLU C C 176.992 0.400 1 1249 101 101 GLU CA C 59.026 0.400 1 1250 101 101 GLU CB C 29.012 0.400 1 1251 101 101 GLU CG C 35.669 0.400 1 1252 101 101 GLU N N 125.873 0.400 1 1253 102 102 ASP H H 9.952 0.020 1 1254 102 102 ASP HA H 5.005 0.020 1 1255 102 102 ASP HB2 H 2.457 0.020 2 1256 102 102 ASP HB3 H 3.186 0.020 2 1257 102 102 ASP C C 177.527 0.400 1 1258 102 102 ASP CA C 53.929 0.400 1 1259 102 102 ASP CB C 40.992 0.400 1 1260 102 102 ASP N N 121.257 0.400 1 1261 103 103 GLY H H 8.090 0.020 1 1262 103 103 GLY HA2 H 3.384 0.020 2 1263 103 103 GLY HA3 H 4.305 0.020 2 1264 103 103 GLY C C 174.742 0.400 1 1265 103 103 GLY CA C 45.453 0.400 1 1266 103 103 GLY N N 105.329 0.400 1 1267 104 104 PHE H H 9.708 0.020 1 1268 104 104 PHE HA H 4.629 0.020 1 1269 104 104 PHE HB2 H 1.988 0.020 2 1270 104 104 PHE HB3 H 3.416 0.020 2 1271 104 104 PHE HD1 H 6.979 0.020 1 1272 104 104 PHE HD2 H 6.979 0.020 1 1273 104 104 PHE HE1 H 7.173 0.020 1 1274 104 104 PHE HE2 H 7.173 0.020 1 1275 104 104 PHE HZ H 6.796 0.020 1 1276 104 104 PHE C C 174.137 0.400 1 1277 104 104 PHE CA C 59.095 0.400 1 1278 104 104 PHE CB C 39.612 0.400 1 1279 104 104 PHE CD1 C 132.965 0.400 1 1280 104 104 PHE CE1 C 130.537 0.400 1 1281 104 104 PHE CZ C 127.200 0.400 1 1282 104 104 PHE N N 122.457 0.400 1 1283 105 105 LEU H H 8.154 0.020 1 1284 105 105 LEU HA H 4.819 0.020 1 1285 105 105 LEU HB2 H 1.369 0.020 2 1286 105 105 LEU HB3 H 1.988 0.020 2 1287 105 105 LEU HG H 1.449 0.020 1 1288 105 105 LEU HD1 H 0.794 0.020 2 1289 105 105 LEU HD2 H 0.674 0.020 2 1290 105 105 LEU C C 173.220 0.400 1 1291 105 105 LEU CA C 53.424 0.400 1 1292 105 105 LEU CB C 45.512 0.400 1 1293 105 105 LEU CG C 27.211 0.400 1 1294 105 105 LEU CD1 C 23.950 0.400 1 1295 105 105 LEU CD2 C 26.087 0.400 1 1296 105 105 LEU N N 120.598 0.400 1 1297 106 106 TYR H H 8.783 0.020 1 1298 106 106 TYR HA H 4.652 0.020 1 1299 106 106 TYR HB2 H 1.025 0.020 2 1300 106 106 TYR HB3 H 2.154 0.020 2 1301 106 106 TYR HD1 H 6.340 0.020 1 1302 106 106 TYR HD2 H 6.340 0.020 1 1303 106 106 TYR HE1 H 6.767 0.020 1 1304 106 106 TYR HE2 H 6.767 0.020 1 1305 106 106 TYR C C 175.330 0.400 1 1306 106 106 TYR CA C 57.971 0.400 1 1307 106 106 TYR CB C 37.648 0.400 1 1308 106 106 TYR CD1 C 132.577 0.400 1 1309 106 106 TYR CE1 C 117.802 0.400 1 1310 106 106 TYR N N 127.644 0.400 1 1311 107 107 VAL H H 9.535 0.020 1 1312 107 107 VAL HA H 4.841 0.020 1 1313 107 107 VAL HB H 2.148 0.020 1 1314 107 107 VAL HG1 H 0.863 0.020 2 1315 107 107 VAL HG2 H 1.115 0.020 2 1316 107 107 VAL C C 173.995 0.400 1 1317 107 107 VAL CA C 61.038 0.400 1 1318 107 107 VAL CB C 35.226 0.400 1 1319 107 107 VAL CG1 C 21.676 0.400 1 1320 107 107 VAL CG2 C 22.369 0.400 1 1321 107 107 VAL N N 124.445 0.400 1 1322 108 108 ALA H H 9.242 0.020 1 1323 108 108 ALA HA H 6.569 0.020 1 1324 108 108 ALA HB H 1.671 0.020 1 1325 108 108 ALA C C 177.493 0.400 1 1326 108 108 ALA CA C 49.175 0.400 1 1327 108 108 ALA CB C 22.673 0.400 1 1328 108 108 ALA N N 128.667 0.400 1 1329 109 109 TYR H H 7.846 0.020 1 1330 109 109 TYR HA H 6.383 0.020 1 1331 109 109 TYR HB2 H 2.690 0.020 2 1332 109 109 TYR HB3 H 2.951 0.020 2 1333 109 109 TYR HD1 H 6.706 0.020 1 1334 109 109 TYR HD2 H 6.706 0.020 1 1335 109 109 TYR HE1 H 6.556 0.020 1 1336 109 109 TYR HE2 H 6.556 0.020 1 1337 109 109 TYR C C 173.248 0.400 1 1338 109 109 TYR CA C 55.717 0.400 1 1339 109 109 TYR CB C 42.999 0.400 1 1340 109 109 TYR CD1 C 132.080 0.400 1 1341 109 109 TYR CE1 C 117.609 0.400 1 1342 109 109 TYR N N 114.175 0.400 1 1343 110 110 SER H H 9.078 0.020 1 1344 110 110 SER HA H 4.687 0.020 1 1345 110 110 SER HB2 H 4.009 0.020 2 1346 110 110 SER HB3 H 4.133 0.020 2 1347 110 110 SER C C 173.385 0.400 1 1348 110 110 SER CA C 56.127 0.400 1 1349 110 110 SER CB C 65.680 0.400 1 1350 110 110 SER N N 112.537 0.400 1 1351 111 111 GLY H H 8.411 0.020 1 1352 111 111 GLY HA2 H 3.812 0.020 2 1353 111 111 GLY HA3 H 4.812 0.020 2 1354 111 111 GLY C C 173.298 0.400 1 1355 111 111 GLY CA C 45.537 0.400 1 1356 111 111 GLY N N 109.976 0.400 1 1357 112 112 GLU H H 8.341 0.020 1 1358 112 112 GLU HA H 4.563 0.020 1 1359 112 112 GLU HB2 H 1.915 0.020 2 1360 112 112 GLU HB3 H 1.986 0.020 2 1361 112 112 GLU HG2 H 2.180 0.020 2 1362 112 112 GLU HG3 H 2.157 0.020 2 1363 112 112 GLU C C 174.482 0.400 1 1364 112 112 GLU CA C 55.028 0.400 1 1365 112 112 GLU CB C 32.644 0.400 1 1366 112 112 GLU CG C 35.967 0.400 1 1367 112 112 GLU N N 118.328 0.400 1 1368 113 113 ASN H H 8.177 0.020 1 1369 113 113 ASN HA H 3.963 0.020 1 1370 113 113 ASN HB2 H 1.684 0.020 2 1371 113 113 ASN HB3 H 2.188 0.020 2 1372 113 113 ASN HD21 H 7.207 0.020 2 1373 113 113 ASN HD22 H 6.612 0.020 2 1374 113 113 ASN C C 175.702 0.400 1 1375 113 113 ASN CA C 51.816 0.400 1 1376 113 113 ASN CB C 36.479 0.400 1 1377 113 113 ASN N N 118.164 0.400 1 1378 113 113 ASN ND2 N 108.826 0.400 1 1379 114 114 THR H H 7.684 0.020 1 1380 114 114 THR HA H 3.964 0.020 1 1381 114 114 THR HB H 3.527 0.020 1 1382 114 114 THR HG2 H 0.753 0.020 1 1383 114 114 THR C C 173.586 0.400 1 1384 114 114 THR CA C 62.625 0.400 1 1385 114 114 THR CB C 70.038 0.400 1 1386 114 114 THR CG2 C 21.127 0.400 1 1387 114 114 THR N N 115.167 0.400 1 1388 115 115 PHE H H 7.407 0.020 1 1389 115 115 PHE HA H 4.321 0.020 1 1390 115 115 PHE HB2 H 2.360 0.020 2 1391 115 115 PHE HB3 H 3.013 0.020 2 1392 115 115 PHE HD1 H 6.620 0.020 1 1393 115 115 PHE HD2 H 6.620 0.020 1 1394 115 115 PHE HE1 H 6.984 0.020 1 1395 115 115 PHE HE2 H 6.984 0.020 1 1396 115 115 PHE HZ H 7.055 0.020 1 1397 115 115 PHE C C 174.813 0.400 1 1398 115 115 PHE CA C 57.506 0.400 1 1399 115 115 PHE CB C 39.322 0.400 1 1400 115 115 PHE CD1 C 131.441 0.400 1 1401 115 115 PHE CE1 C 131.088 0.400 1 1402 115 115 PHE CZ C 129.514 0.400 1 1403 115 115 PHE N N 120.552 0.400 1 1404 116 116 GLY H H 7.390 0.020 1 1405 116 116 GLY C C 178.752 0.400 1 1406 116 116 GLY CA C 46.211 0.400 1 1407 116 116 GLY N N 116.055 0.400 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D (HCA)CO(CA)NH' '3D 1H-15N NOESY' '3D (H)CC(CO)NH-TOCSY' '3D H(CC)(CO)NH-TOCSY' '3D NOESY-[13C,1H]-HSQC 13C/15N filtered in F1' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 330 1 GLY HA2 H 3.829 0.020 2 2 330 1 GLY HA3 H 3.829 0.020 2 3 330 1 GLY CA C 43.593 0.400 1 4 331 2 ALA HA H 4.348 0.020 1 5 331 2 ALA HB H 1.413 0.020 1 6 331 2 ALA C C 177.823 0.400 1 7 331 2 ALA CA C 52.747 0.400 1 8 331 2 ALA CB C 19.387 0.400 1 9 332 3 MET H H 8.471 0.020 1 10 332 3 MET HA H 4.460 0.020 1 11 332 3 MET HB2 H 2.023 0.020 2 12 332 3 MET HB3 H 2.086 0.020 2 13 332 3 MET HG2 H 2.559 0.020 2 14 332 3 MET HG3 H 2.603 0.020 2 15 332 3 MET HE H 2.110 0.020 1 16 332 3 MET C C 176.131 0.400 1 17 332 3 MET CA C 55.516 0.400 1 18 332 3 MET CB C 32.876 0.400 1 19 332 3 MET CG C 32.031 0.400 1 20 332 3 MET CE C 16.994 0.400 1 21 332 3 MET N N 119.403 0.400 1 22 333 4 GLU H H 8.371 0.020 1 23 333 4 GLU HA H 4.308 0.020 1 24 333 4 GLU HB2 H 1.932 0.020 2 25 333 4 GLU HB3 H 1.996 0.020 2 26 333 4 GLU HG2 H 2.235 0.020 2 27 333 4 GLU HG3 H 2.235 0.020 2 28 333 4 GLU C C 175.991 0.400 1 29 333 4 GLU CA C 56.484 0.400 1 30 333 4 GLU CB C 30.351 0.400 1 31 333 4 GLU CG C 36.199 0.400 1 32 333 4 GLU N N 122.632 0.400 1 33 334 5 ILE H H 8.219 0.020 1 34 334 5 ILE HA H 4.119 0.020 1 35 334 5 ILE HB H 1.798 0.020 1 36 334 5 ILE HG12 H 1.159 0.020 2 37 334 5 ILE HG13 H 1.447 0.020 2 38 334 5 ILE HG2 H 0.762 0.020 1 39 334 5 ILE HD1 H 0.846 0.020 1 40 334 5 ILE C C 175.779 0.400 1 41 334 5 ILE CA C 60.890 0.400 1 42 334 5 ILE CB C 38.562 0.400 1 43 334 5 ILE CG1 C 27.191 0.400 1 44 334 5 ILE CG2 C 17.287 0.400 1 45 334 5 ILE CD1 C 12.773 0.400 1 46 334 5 ILE N N 123.023 0.400 1 47 335 6 ILE H H 8.226 0.020 1 48 335 6 ILE HA H 4.165 0.020 1 49 335 6 ILE HB H 1.815 0.020 1 50 335 6 ILE HG12 H 1.164 0.020 2 51 335 6 ILE HG13 H 1.437 0.020 2 52 335 6 ILE HG2 H 0.847 0.020 1 53 335 6 ILE HD1 H 0.841 0.020 1 54 335 6 ILE C C 175.781 0.400 1 55 335 6 ILE CA C 60.599 0.400 1 56 335 6 ILE CB C 38.593 0.400 1 57 335 6 ILE CG1 C 27.182 0.400 1 58 335 6 ILE CG2 C 17.386 0.400 1 59 335 6 ILE CD1 C 12.784 0.400 1 60 335 6 ILE N N 125.923 0.400 1 61 336 7 HIS H H 8.529 0.020 1 62 336 7 HIS HA H 4.688 0.020 1 63 336 7 HIS HB2 H 3.093 0.020 2 64 336 7 HIS HB3 H 3.144 0.020 2 65 336 7 HIS HD2 H 7.133 0.020 1 66 336 7 HIS HE1 H 8.126 0.020 1 67 336 7 HIS C C 174.868 0.400 1 68 336 7 HIS CA C 55.814 0.400 1 69 336 7 HIS CB C 30.616 0.400 1 70 336 7 HIS CD2 C 120.189 0.400 1 71 336 7 HIS CE1 C 137.761 0.400 1 72 336 7 HIS N N 124.824 0.400 1 73 337 8 GLU H H 8.543 0.020 1 74 337 8 GLU HA H 4.306 0.020 1 75 337 8 GLU HB2 H 1.923 0.020 2 76 337 8 GLU HB3 H 2.055 0.020 2 77 337 8 GLU HG2 H 2.235 0.020 2 78 337 8 GLU HG3 H 2.235 0.020 2 79 337 8 GLU C C 175.931 0.400 1 80 337 8 GLU CA C 56.331 0.400 1 81 337 8 GLU CB C 30.623 0.400 1 82 337 8 GLU CG C 36.254 0.400 1 83 337 8 GLU N N 123.526 0.400 1 84 338 9 ASP H H 8.563 0.020 1 85 338 9 ASP HA H 4.591 0.020 1 86 338 9 ASP HB2 H 2.615 0.020 2 87 338 9 ASP HB3 H 2.717 0.020 2 88 338 9 ASP C C 175.975 0.400 1 89 338 9 ASP CA C 54.495 0.400 1 90 338 9 ASP CB C 41.157 0.400 1 91 338 9 ASP N N 122.176 0.400 1 92 339 10 ASN H H 8.435 0.020 1 93 339 10 ASN HA H 4.718 0.020 1 94 339 10 ASN HB2 H 2.679 0.020 2 95 339 10 ASN HB3 H 2.811 0.020 2 96 339 10 ASN HD21 H 6.946 0.020 2 97 339 10 ASN HD22 H 7.505 0.020 2 98 339 10 ASN C C 175.243 0.400 1 99 339 10 ASN CA C 52.980 0.400 1 100 339 10 ASN CB C 39.008 0.400 1 101 339 10 ASN N N 118.537 0.400 1 102 339 10 ASN ND2 N 112.400 0.400 1 103 340 11 GLU H H 8.217 0.020 1 104 340 11 GLU HA H 4.053 0.020 1 105 340 11 GLU HB2 H 1.788 0.020 2 106 340 11 GLU HB3 H 1.954 0.020 2 107 340 11 GLU HG2 H 2.042 0.020 2 108 340 11 GLU HG3 H 2.042 0.020 2 109 340 11 GLU C C 177.075 0.400 1 110 340 11 GLU CA C 58.138 0.400 1 111 340 11 GLU CB C 30.201 0.400 1 112 340 11 GLU CG C 36.404 0.400 1 113 340 11 GLU N N 121.189 0.400 1 114 341 12 TRP H H 8.212 0.020 1 115 341 12 TRP HA H 4.149 0.020 1 116 341 12 TRP HB2 H 3.436 0.020 2 117 341 12 TRP HB3 H 3.701 0.020 2 118 341 12 TRP HD1 H 7.414 0.020 1 119 341 12 TRP HE1 H 11.629 0.020 1 120 341 12 TRP HE3 H 6.991 0.020 1 121 341 12 TRP HZ2 H 7.448 0.020 1 122 341 12 TRP HZ3 H 7.413 0.020 1 123 341 12 TRP HH2 H 7.688 0.020 1 124 341 12 TRP C C 174.718 0.400 1 125 341 12 TRP CA C 57.761 0.400 1 126 341 12 TRP CB C 27.028 0.400 1 127 341 12 TRP CD1 C 128.307 0.400 1 128 341 12 TRP CE3 C 121.121 0.400 1 129 341 12 TRP CZ2 C 114.498 0.400 1 130 341 12 TRP CZ3 C 122.974 0.400 1 131 341 12 TRP CH2 C 125.688 0.400 1 132 341 12 TRP N N 117.130 0.400 1 133 341 12 TRP NE1 N 131.499 0.400 1 134 342 13 GLY H H 8.487 0.020 1 135 342 13 GLY HA2 H 3.739 0.020 2 136 342 13 GLY HA3 H 4.130 0.020 2 137 342 13 GLY C C 173.799 0.400 1 138 342 13 GLY CA C 44.981 0.400 1 139 342 13 GLY N N 110.435 0.400 1 140 343 14 ILE H H 8.448 0.020 1 141 343 14 ILE HA H 4.388 0.020 1 142 343 14 ILE HB H 1.744 0.020 1 143 343 14 ILE HG12 H 1.124 0.020 2 144 343 14 ILE HG13 H 1.765 0.020 2 145 343 14 ILE HG2 H 0.797 0.020 1 146 343 14 ILE HD1 H 0.967 0.020 1 147 343 14 ILE C C 176.568 0.400 1 148 343 14 ILE CA C 61.984 0.400 1 149 343 14 ILE CB C 39.131 0.400 1 150 343 14 ILE CG1 C 28.583 0.400 1 151 343 14 ILE CG2 C 17.917 0.400 1 152 343 14 ILE CD1 C 13.680 0.400 1 153 343 14 ILE N N 119.717 0.400 1 154 344 15 GLU H H 8.513 0.020 1 155 344 15 GLU HA H 4.607 0.020 1 156 344 15 GLU HB2 H 1.585 0.020 2 157 344 15 GLU HB3 H 1.585 0.020 2 158 344 15 GLU HG2 H 2.043 0.020 2 159 344 15 GLU HG3 H 2.043 0.020 2 160 344 15 GLU C C 174.709 0.400 1 161 344 15 GLU CA C 55.290 0.400 1 162 344 15 GLU CB C 32.743 0.400 1 163 344 15 GLU CG C 35.851 0.400 1 164 344 15 GLU N N 127.957 0.400 1 165 345 16 LEU H H 9.015 0.020 1 166 345 16 LEU HA H 4.416 0.020 1 167 345 16 LEU HB2 H 1.310 0.020 2 168 345 16 LEU HB3 H 1.746 0.020 2 169 345 16 LEU HG H 1.383 0.020 1 170 345 16 LEU HD1 H 0.531 0.020 2 171 345 16 LEU HD2 H 0.783 0.020 2 172 345 16 LEU C C 176.387 0.400 1 173 345 16 LEU CA C 55.490 0.400 1 174 345 16 LEU CB C 40.634 0.400 1 175 345 16 LEU CG C 28.423 0.400 1 176 345 16 LEU CD1 C 24.549 0.400 1 177 345 16 LEU CD2 C 24.878 0.400 1 178 345 16 LEU N N 129.961 0.400 1 179 346 17 VAL H H 7.536 0.020 1 180 346 17 VAL HA H 4.498 0.020 1 181 346 17 VAL HB H 2.225 0.020 1 182 346 17 VAL HG1 H 1.115 0.020 2 183 346 17 VAL HG2 H 1.132 0.020 2 184 346 17 VAL C C 174.966 0.400 1 185 346 17 VAL CA C 61.456 0.400 1 186 346 17 VAL CB C 33.460 0.400 1 187 346 17 VAL CG1 C 21.995 0.400 1 188 346 17 VAL CG2 C 22.152 0.400 1 189 346 17 VAL N N 121.345 0.400 1 190 347 18 SER H H 8.585 0.020 1 191 347 18 SER HA H 4.630 0.020 1 192 347 18 SER HB2 H 3.912 0.020 2 193 347 18 SER HB3 H 3.912 0.020 2 194 347 18 SER C C 172.833 0.400 1 195 347 18 SER CA C 57.672 0.400 1 196 347 18 SER CB C 65.257 0.400 1 197 347 18 SER N N 118.537 0.400 1 198 348 19 GLU H H 8.560 0.020 1 199 348 19 GLU HA H 4.087 0.020 1 200 348 19 GLU HB2 H 1.952 0.020 2 201 348 19 GLU HB3 H 2.072 0.020 2 202 348 19 GLU HG2 H 2.228 0.020 2 203 348 19 GLU HG3 H 2.228 0.020 2 204 348 19 GLU C C 180.959 0.400 1 205 348 19 GLU CA C 58.898 0.400 1 206 348 19 GLU CB C 30.923 0.400 1 207 348 19 GLU CG C 37.029 0.400 1 208 348 19 GLU N N 126.637 0.400 1 stop_ save_