data_18518 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LC3B OPTN-LIR Ptot complex structure ; _BMRB_accession_number 18518 _BMRB_flat_file_name bmr18518.str _Entry_type original _Submission_date 2012-06-13 _Accession_date 2012-06-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Complex structure of the autophagy modifier LC3B with synthetic OPTN-LIR peptide in totally phosphorylated form (all five serines are phosphoserines)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogov Vladimir V. . 2 Rozenknop Alexis . . 3 Loehr Frank . . 4 Guentert Peter . . 5 Doetsch Volker . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 874 "13C chemical shifts" 548 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-07-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for phosphorylation-triggered autophagic clearance of Salmonella.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23805866 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogov Vladimir V. . 2 Suzuki Hironori . . 3 Fiskin Evgenij . . 4 Wild Philipp . . 5 Kniss Andreas . . 6 Rozenknop Alexis . . 7 Kato Ryuichi . . 8 Kawasaki Masato . . 9 McEwan David G. . 10 Lohr Frank . . 11 Guntert Peter . . 12 Dikic Ivan . . 13 Wakatsuki Soichi . . 14 Dotsch Volker . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 454 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 459 _Page_last 466 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LC3B OPTN-LIR Ptot complex structure' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13965.232 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GAMGKTFKQRRTFEQRVEDV RLIREQHPTKIPVIIERYKG EKQLPVLDKTKFLVPDHVNM SELIKIIRRRLQLNANQAFF LLVNGHSMVSVSTPISEVYE SEKDEDGFLYMVYASQETF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 LYS 6 THR 7 PHE 8 LYS 9 GLN 10 ARG 11 ARG 12 THR 13 PHE 14 GLU 15 GLN 16 ARG 17 VAL 18 GLU 19 ASP 20 VAL 21 ARG 22 LEU 23 ILE 24 ARG 25 GLU 26 GLN 27 HIS 28 PRO 29 THR 30 LYS 31 ILE 32 PRO 33 VAL 34 ILE 35 ILE 36 GLU 37 ARG 38 TYR 39 LYS 40 GLY 41 GLU 42 LYS 43 GLN 44 LEU 45 PRO 46 VAL 47 LEU 48 ASP 49 LYS 50 THR 51 LYS 52 PHE 53 LEU 54 VAL 55 PRO 56 ASP 57 HIS 58 VAL 59 ASN 60 MET 61 SER 62 GLU 63 LEU 64 ILE 65 LYS 66 ILE 67 ILE 68 ARG 69 ARG 70 ARG 71 LEU 72 GLN 73 LEU 74 ASN 75 ALA 76 ASN 77 GLN 78 ALA 79 PHE 80 PHE 81 LEU 82 LEU 83 VAL 84 ASN 85 GLY 86 HIS 87 SER 88 MET 89 VAL 90 SER 91 VAL 92 SER 93 THR 94 PRO 95 ILE 96 SER 97 GLU 98 VAL 99 TYR 100 GLU 101 SER 102 GLU 103 LYS 104 ASP 105 GLU 106 ASP 107 GLY 108 PHE 109 LEU 110 TYR 111 MET 112 VAL 113 TYR 114 ALA 115 SER 116 GLN 117 GLU 118 THR 119 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 15877 LC3 96.64 121 98.26 100.00 5.21e-76 PDB 1UGM "Crystal Structure Of Lc3" 96.64 125 98.26 100.00 9.05e-76 PDB 1V49 "Solution Structure Of Microtubule-Associated Protein Light Chain-3" 96.64 120 100.00 100.00 8.24e-77 PDB 2K6Q "Lc3 P62 Complex Structure" 96.64 121 98.26 100.00 5.21e-76 PDB 2LUE "Lc3b Optn-lir Ptot Complex Structure" 100.00 119 100.00 100.00 1.09e-80 PDB 2Z0D "The Crystal Structure Of Human Atg4b- Lc3(1-120) Complex" 96.64 125 98.26 100.00 9.05e-76 PDB 2Z0E "The Crystal Structure Of Human Atg4b- Lc3(1-124) Complex" 96.64 129 98.26 100.00 6.51e-76 PDB 2ZJD "Crystal Structure Of Lc3-P62 Complex" 96.64 130 100.00 100.00 8.46e-77 PDB 2ZZP "The Crystal Structure Of Human Atg4b(C74s)- Lc3(1-124) Complex" 96.64 129 98.26 100.00 6.51e-76 PDB 3VTU "Crystal Structure Of Human Lc3b_2-119" 96.64 123 100.00 100.00 1.43e-76 PDB 3VTV "Crystal Structure Of Optineurin Lir-fused Human Lc3b_2-119" 100.00 134 97.48 97.48 5.17e-77 PDB 3VTW "Crystal Structure Of T7-tagged Optineurin Lir-fused Human Lc3b_2-119" 100.00 149 97.48 97.48 4.66e-77 PDB 3WAO "Crystal Structure Of Atg13 Lir-fused Human Lc3b_2-119" 96.64 134 100.00 100.00 9.62e-77 PDB 3X0W "Crystal Structure Of Plekhm1 Lir-fused Human Lc3b_2-119" 96.64 134 100.00 100.00 1.08e-76 PDB 4WAA "Crystal Structure Of Nix Lir-fused Human Lc3b_2-119" 96.64 134 100.00 100.00 1.18e-76 PDB 5D94 "Crystal Structure Of Lc3-lir Peptide Complex" 96.64 130 100.00 100.00 8.46e-77 DBJ BAB15169 "unnamed protein product [Homo sapiens]" 96.64 125 100.00 100.00 5.66e-77 DBJ BAB22364 "unnamed protein product [Mus musculus]" 96.64 125 98.26 100.00 3.58e-76 DBJ BAB22569 "unnamed protein product [Mus musculus]" 96.64 125 98.26 100.00 3.58e-76 DBJ BAB22641 "unnamed protein product [Mus musculus]" 96.64 125 97.39 100.00 1.09e-75 DBJ BAB22855 "unnamed protein product [Mus musculus]" 96.64 125 98.26 100.00 3.58e-76 EMBL CAD38970 "hypothetical protein [Homo sapiens]" 96.64 125 100.00 100.00 5.66e-77 EMBL CAG31435 "hypothetical protein RCJMB04_6g16 [Gallus gallus]" 96.64 125 97.39 100.00 1.70e-75 EMBL CAL38438 "hypothetical protein [synthetic construct]" 96.64 125 100.00 100.00 5.66e-77 GB AAA20645 "light chain 3 subunit of microtubule-associated proteins 1A and 1B [Rattus norvegicus]" 96.64 142 98.26 100.00 2.22e-76 GB AAB72082 "polyprotein, partial [Bovine viral diarrhea virus 1]" 96.64 932 98.26 98.26 3.27e-69 GB AAG09686 "microtubule-associated proteins 1A/1B light chain 3 [Homo sapiens]" 96.64 125 100.00 100.00 5.66e-77 GB AAG23182 "microtubule-associated proteins 1A/1B light chain 3 [Homo sapiens]" 96.64 125 100.00 100.00 5.66e-77 GB AAH18634 "Microtubule-associated protein 1 light chain 3 beta [Homo sapiens]" 96.64 125 100.00 100.00 5.66e-77 REF NP_001001169 "microtubule-associated proteins 1A/1B light chain 3B [Bos taurus]" 96.64 125 99.13 99.13 1.84e-76 REF NP_001026632 "microtubule-associated proteins 1A/1B light chain 3B [Gallus gallus]" 96.64 125 97.39 100.00 1.70e-75 REF NP_001078950 "microtubule-associated proteins 1A/1B light chain 3 beta 2 precursor [Homo sapiens]" 96.64 125 99.13 99.13 6.89e-76 REF NP_001177219 "microtubule-associated proteins 1A/1B light chain 3B [Sus scrofa]" 96.64 125 99.13 99.13 1.84e-76 REF NP_001180554 "microtubule-associated protein 1 light chain 3 beta [Macaca mulatta]" 96.64 125 100.00 100.00 5.66e-77 SP A6NCE7 "RecName: Full=Microtubule-associated proteins 1A/1B light chain 3 beta 2; AltName: Full=Microtubule-associated proteins 1A/1B l" 96.64 125 99.13 99.13 6.89e-76 SP O41515 "RecName: Full=Microtubule-associated proteins 1A/1B light chain 3B; AltName: Full=Autophagy-related protein LC3 B; AltName: Ful" 96.64 125 99.13 99.13 1.84e-76 SP Q62625 "RecName: Full=Microtubule-associated proteins 1A/1B light chain 3B; AltName: Full=Autophagy-related protein LC3 B; AltName: Ful" 96.64 142 98.26 100.00 2.22e-76 SP Q9CQV6 "RecName: Full=Microtubule-associated proteins 1A/1B light chain 3B; AltName: Full=Autophagy-related protein LC3 B; AltName: Ful" 96.64 125 98.26 100.00 3.58e-76 SP Q9GZQ8 "RecName: Full=Microtubule-associated proteins 1A/1B light chain 3B; AltName: Full=Autophagy-related protein LC3 B; AltName: Ful" 96.64 125 100.00 100.00 5.66e-77 TPG DAA20021 "TPA: microtubule-associated proteins 1A/1B light chain 3B [Bos taurus]" 96.64 125 99.13 99.13 1.84e-76 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 2245.827 _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence NXXGXXEDXFVEIRMAE loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 ASN 2 202 SEP 3 203 SEP 4 204 GLY 5 205 SEP 6 206 SEP 7 207 GLU 8 208 ASP 9 209 SEP 10 210 PHE 11 211 VAL 12 212 GLU 13 213 ILE 14 214 ARG 15 215 MET 16 216 ALA 17 217 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q96CV9 OPTN-LIR . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Humans 9606 Eukaryota Metazoa Homo sapiens $entity_2 Humans 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . 'NEB T7 Express' pETm60_UB3 $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Assignment and distance restraints of LC3B in complex with OPTN-LIR Ptot' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-98% 13C; U-98% 15N]' $entity_2 4.9 mM 'natural abundance' 'sodium phosphate' 70 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' DSS 0.3 mM 'natural abundance' 'Protease inhibitors cocktail' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Assignment and distance restraints of OPTN-LIR in complex with LC3B Ptot' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.5 mM '[U-98% 13C; U-98% 15N]' $entity_2 0.4 mM 'natural abundance' 'sodium phosphate' 70 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' DSS 0.3 mM 'natural abundance' 'Protease inhibitors cocktail' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift calculation' collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Guntert' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_NOESY-[13C,1H]-HSQC_13C/15N_filtered_in_F1_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-[13C,1H]-HSQC 13C/15N filtered in F1' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_F1,F2_13C/15N_filtered_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY F1,F2 13C/15N filtered' _Sample_label $sample_2 save_ save_3D_NOESY-[15N,1H]-FHSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-[15N,1H]-FHSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Conditions for assignments and distance restraints of LC3B / OPTN-LIR Ptot complex' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.8 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '2D 1H-1H NOESY F1,F2 13C/15N filtered' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 GLY HA2 H 3.833 0.030 2 2 1 1 GLY HA3 H 3.833 0.030 2 3 1 1 GLY H H 7.885 0.030 1 4 1 1 GLY CA C 43.514 0.030 1 5 1 1 GLY N N 106.960 0.030 1 6 2 2 ALA HA H 4.336 0.030 1 7 2 2 ALA HB H 1.402 0.030 1 8 2 2 ALA C C 177.974 0.030 1 9 2 2 ALA CA C 52.785 0.030 1 10 2 2 ALA CB C 19.444 0.030 1 11 3 3 MET H H 8.638 0.030 1 12 3 3 MET HA H 4.451 0.030 1 13 3 3 MET HB2 H 2.077 0.030 2 14 3 3 MET HB3 H 2.077 0.030 2 15 3 3 MET HG2 H 2.598 0.030 2 16 3 3 MET HG3 H 2.598 0.030 2 17 3 3 MET C C 176.913 0.030 1 18 3 3 MET CA C 55.679 0.030 1 19 3 3 MET CB C 32.590 0.030 1 20 3 3 MET CG C 32.086 0.030 1 21 3 3 MET N N 119.311 0.030 1 22 4 4 GLY H H 8.552 0.030 1 23 4 4 GLY HA2 H 3.940 0.030 2 24 4 4 GLY HA3 H 3.940 0.030 2 25 4 4 GLY C C 174.180 0.030 1 26 4 4 GLY CA C 45.495 0.030 1 27 4 4 GLY N N 110.281 0.030 1 28 5 5 LYS H H 8.133 0.030 1 29 5 5 LYS HA H 4.509 0.030 1 30 5 5 LYS HB2 H 1.768 0.030 1 31 5 5 LYS HB3 H 1.721 0.030 1 32 5 5 LYS HG2 H 1.489 0.030 1 33 5 5 LYS HG3 H 1.341 0.030 1 34 5 5 LYS HD2 H 1.551 0.030 1 35 5 5 LYS HD3 H 1.551 0.030 1 36 5 5 LYS HE2 H 2.945 0.030 1 37 5 5 LYS HE3 H 2.945 0.030 1 38 5 5 LYS C C 177.605 0.030 1 39 5 5 LYS CA C 56.134 0.030 1 40 5 5 LYS CB C 34.813 0.030 1 41 5 5 LYS CG C 25.585 0.030 1 42 5 5 LYS CD C 29.497 0.030 1 43 5 5 LYS CE C 42.170 0.030 1 44 5 5 LYS N N 120.818 0.030 1 45 6 6 THR H H 8.483 0.030 1 46 6 6 THR HA H 4.421 0.030 1 47 6 6 THR HB H 4.986 0.030 1 48 6 6 THR HG2 H 1.239 0.030 1 49 6 6 THR C C 175.524 0.030 1 50 6 6 THR CA C 61.127 0.030 1 51 6 6 THR CB C 69.926 0.030 1 52 6 6 THR CG2 C 21.938 0.030 1 53 6 6 THR N N 114.781 0.030 1 54 7 7 PHE H H 10.245 0.030 1 55 7 7 PHE HA H 4.005 0.030 1 56 7 7 PHE HB2 H 3.136 0.030 2 57 7 7 PHE HB3 H 3.007 0.030 2 58 7 7 PHE HD1 H 7.346 0.030 3 59 7 7 PHE HD2 H 7.346 0.030 3 60 7 7 PHE HE1 H 7.209 0.030 3 61 7 7 PHE HE2 H 7.209 0.030 3 62 7 7 PHE HZ H 7.366 0.030 1 63 7 7 PHE C C 177.397 0.030 1 64 7 7 PHE CA C 63.393 0.030 1 65 7 7 PHE CB C 39.567 0.030 1 66 7 7 PHE CD1 C 131.312 0.030 3 67 7 7 PHE CE1 C 131.327 0.030 3 68 7 7 PHE CZ C 128.082 0.030 1 69 7 7 PHE N N 125.552 0.030 1 70 8 8 LYS H H 8.775 0.030 1 71 8 8 LYS HA H 3.835 0.030 1 72 8 8 LYS HB2 H 1.672 0.030 1 73 8 8 LYS HB3 H 1.672 0.030 1 74 8 8 LYS HG2 H 1.715 0.030 1 75 8 8 LYS HG3 H 1.238 0.030 1 76 8 8 LYS HD2 H 1.474 0.030 1 77 8 8 LYS HD3 H 1.385 0.030 1 78 8 8 LYS HE2 H 2.680 0.030 1 79 8 8 LYS HE3 H 2.130 0.030 1 80 8 8 LYS C C 175.520 0.030 1 81 8 8 LYS CA C 59.993 0.030 1 82 8 8 LYS CB C 33.689 0.030 1 83 8 8 LYS CG C 27.017 0.030 1 84 8 8 LYS CD C 30.927 0.030 1 85 8 8 LYS CE C 41.764 0.030 1 86 8 8 LYS N N 114.053 0.030 1 87 9 9 GLN H H 7.355 0.030 1 88 9 9 GLN HA H 4.149 0.030 1 89 9 9 GLN HB2 H 2.248 0.030 2 90 9 9 GLN HB3 H 1.975 0.030 2 91 9 9 GLN HG2 H 2.345 0.030 2 92 9 9 GLN HG3 H 2.345 0.030 2 93 9 9 GLN HE21 H 7.607 0.030 2 94 9 9 GLN HE22 H 6.881 0.030 2 95 9 9 GLN C C 177.615 0.030 1 96 9 9 GLN CA C 56.819 0.030 1 97 9 9 GLN CB C 30.019 0.030 1 98 9 9 GLN CG C 34.681 0.030 1 99 9 9 GLN CD C 180.738 0.030 1 100 9 9 GLN N N 113.516 0.030 1 101 9 9 GLN NE2 N 111.896 0.030 1 102 10 10 ARG H H 7.936 0.030 1 103 10 10 ARG HA H 4.302 0.030 1 104 10 10 ARG HB2 H 1.906 0.030 1 105 10 10 ARG HB3 H 1.628 0.030 1 106 10 10 ARG HG2 H 1.656 0.030 1 107 10 10 ARG HG3 H 1.589 0.030 1 108 10 10 ARG HD2 H 3.142 0.030 1 109 10 10 ARG HD3 H 3.142 0.030 1 110 10 10 ARG HE H 8.345 0.030 1 111 10 10 ARG HH12 H 6.880 0.030 1 112 10 10 ARG HH22 H 7.560 0.030 1 113 10 10 ARG C C 179.380 0.030 1 114 10 10 ARG CA C 57.268 0.030 1 115 10 10 ARG CB C 31.642 0.030 1 116 10 10 ARG CG C 27.752 0.030 1 117 10 10 ARG CD C 43.493 0.030 1 118 10 10 ARG N N 118.294 0.030 1 119 10 10 ARG NE N 84.900 0.030 1 120 11 11 ARG H H 7.390 0.030 1 121 11 11 ARG HA H 4.680 0.030 1 122 11 11 ARG HB2 H 1.387 0.030 1 123 11 11 ARG HB3 H 0.851 0.030 1 124 11 11 ARG HG2 H 1.275 0.030 1 125 11 11 ARG HG3 H 1.275 0.030 1 126 11 11 ARG HD2 H 3.043 0.030 1 127 11 11 ARG HD3 H 2.815 0.030 1 128 11 11 ARG HE H 8.525 0.030 1 129 11 11 ARG HH12 H 7.215 0.030 1 130 11 11 ARG HH22 H 7.256 0.030 1 131 11 11 ARG CA C 53.453 0.030 1 132 11 11 ARG CB C 32.938 0.030 1 133 11 11 ARG CG C 26.625 0.030 1 134 11 11 ARG CD C 43.000 0.030 1 135 11 11 ARG N N 121.137 0.030 1 136 11 11 ARG NE N 84.210 0.030 1 137 11 11 ARG NH1 N 72.531 0.030 1 138 11 11 ARG NH2 N 72.478 0.030 1 139 12 12 THR H H 8.953 0.030 1 140 12 12 THR HA H 4.359 0.030 1 141 12 12 THR HB H 4.753 0.030 1 142 12 12 THR HG2 H 1.348 0.030 1 143 12 12 THR C C 174.989 0.030 1 144 12 12 THR CA C 61.748 0.030 1 145 12 12 THR CB C 71.068 0.030 1 146 12 12 THR CG2 C 22.026 0.030 1 147 12 12 THR N N 116.819 0.030 1 148 13 13 PHE H H 9.284 0.030 1 149 13 13 PHE HA H 4.028 0.030 1 150 13 13 PHE HB2 H 3.357 0.030 2 151 13 13 PHE HB3 H 3.001 0.030 2 152 13 13 PHE HD1 H 7.311 0.030 3 153 13 13 PHE HD2 H 7.311 0.030 3 154 13 13 PHE HE1 H 7.209 0.030 3 155 13 13 PHE HE2 H 7.209 0.030 3 156 13 13 PHE HZ H 7.135 0.030 1 157 13 13 PHE C C 176.029 0.030 1 158 13 13 PHE CA C 62.864 0.030 1 159 13 13 PHE CB C 39.560 0.030 1 160 13 13 PHE CD2 C 131.874 0.030 3 161 13 13 PHE CE2 C 131.327 0.030 3 162 13 13 PHE CZ C 129.798 0.030 1 163 13 13 PHE N N 123.200 0.030 1 164 14 14 GLU H H 8.973 0.030 1 165 14 14 GLU HA H 3.794 0.030 1 166 14 14 GLU HB2 H 2.066 0.030 1 167 14 14 GLU HB3 H 1.970 0.030 1 168 14 14 GLU HG2 H 2.551 0.030 1 169 14 14 GLU HG3 H 2.405 0.030 1 170 14 14 GLU C C 180.081 0.030 1 171 14 14 GLU CA C 60.619 0.030 1 172 14 14 GLU CB C 28.852 0.030 1 173 14 14 GLU CG C 37.580 0.030 1 174 14 14 GLU N N 115.414 0.030 1 175 15 15 GLN H H 7.756 0.030 1 176 15 15 GLN HA H 4.000 0.030 1 177 15 15 GLN HB2 H 2.369 0.030 2 178 15 15 GLN HB3 H 1.864 0.030 2 179 15 15 GLN HG2 H 2.464 0.030 2 180 15 15 GLN HG3 H 2.355 0.030 2 181 15 15 GLN HE21 H 7.753 0.030 2 182 15 15 GLN HE22 H 6.965 0.030 2 183 15 15 GLN C C 177.978 0.030 1 184 15 15 GLN CA C 58.835 0.030 1 185 15 15 GLN CB C 29.370 0.030 1 186 15 15 GLN CG C 34.935 0.030 1 187 15 15 GLN CD C 180.549 0.030 1 188 15 15 GLN N N 119.276 0.030 1 189 15 15 GLN NE2 N 112.918 0.030 1 190 16 16 ARG H H 8.645 0.030 1 191 16 16 ARG HA H 4.270 0.030 1 192 16 16 ARG HB2 H 2.215 0.030 1 193 16 16 ARG HB3 H 2.215 0.030 1 194 16 16 ARG HG2 H 1.482 0.030 1 195 16 16 ARG HG3 H 1.482 0.030 1 196 16 16 ARG HD2 H 2.864 0.030 1 197 16 16 ARG HD3 H 2.864 0.030 1 198 16 16 ARG C C 177.416 0.030 1 199 16 16 ARG CA C 61.375 0.030 1 200 16 16 ARG CB C 30.605 0.030 1 201 16 16 ARG CG C 27.034 0.030 1 202 16 16 ARG CD C 41.789 0.030 1 203 16 16 ARG N N 121.336 0.030 1 204 17 17 VAL H H 8.373 0.030 1 205 17 17 VAL HA H 3.857 0.030 1 206 17 17 VAL HB H 1.765 0.030 1 207 17 17 VAL HG1 H 0.511 0.030 1 208 17 17 VAL HG2 H 0.820 0.030 1 209 17 17 VAL C C 179.748 0.030 1 210 17 17 VAL CA C 65.726 0.030 1 211 17 17 VAL CB C 32.194 0.030 1 212 17 17 VAL CG1 C 23.021 0.030 2 213 17 17 VAL CG2 C 21.119 0.030 2 214 17 17 VAL N N 117.630 0.030 1 215 18 18 GLU H H 7.368 0.030 1 216 18 18 GLU HA H 4.302 0.030 1 217 18 18 GLU HB2 H 2.080 0.030 1 218 18 18 GLU HB3 H 2.080 0.030 1 219 18 18 GLU HG2 H 2.358 0.030 1 220 18 18 GLU HG3 H 2.358 0.030 1 221 18 18 GLU C C 177.728 0.030 1 222 18 18 GLU CA C 58.486 0.030 1 223 18 18 GLU CB C 29.382 0.030 1 224 18 18 GLU CG C 35.196 0.030 1 225 18 18 GLU N N 120.864 0.030 1 226 19 19 ASP H H 8.671 0.030 1 227 19 19 ASP HA H 4.434 0.030 1 228 19 19 ASP HB2 H 3.491 0.030 1 229 19 19 ASP HB3 H 2.865 0.030 1 230 19 19 ASP C C 179.978 0.030 1 231 19 19 ASP CA C 57.422 0.030 1 232 19 19 ASP CB C 41.287 0.030 1 233 19 19 ASP N N 121.425 0.030 1 234 20 20 VAL H H 7.999 0.030 1 235 20 20 VAL HA H 3.205 0.030 1 236 20 20 VAL HB H 2.475 0.030 1 237 20 20 VAL HG1 H 0.004 0.030 1 238 20 20 VAL HG2 H 0.725 0.030 1 239 20 20 VAL C C 176.284 0.030 1 240 20 20 VAL CA C 66.315 0.030 1 241 20 20 VAL CB C 31.107 0.030 1 242 20 20 VAL CG1 C 22.352 0.030 2 243 20 20 VAL CG2 C 21.658 0.030 2 244 20 20 VAL N N 119.730 0.030 1 245 21 21 ARG H H 8.098 0.030 1 246 21 21 ARG HA H 3.814 0.030 1 247 21 21 ARG HB2 H 2.044 0.030 1 248 21 21 ARG HB3 H 1.843 0.030 1 249 21 21 ARG HG2 H 1.672 0.030 1 250 21 21 ARG HG3 H 1.492 0.030 1 251 21 21 ARG HD2 H 3.286 0.030 1 252 21 21 ARG HD3 H 3.048 0.030 1 253 21 21 ARG HE H 8.155 0.030 1 254 21 21 ARG HH11 H 7.053 0.030 1 255 21 21 ARG HH12 H 6.835 0.030 1 256 21 21 ARG HH21 H 7.118 0.030 1 257 21 21 ARG HH22 H 6.990 0.030 1 258 21 21 ARG C C 180.120 0.030 1 259 21 21 ARG CA C 59.830 0.030 1 260 21 21 ARG CB C 29.946 0.030 1 261 21 21 ARG CG C 27.251 0.030 1 262 21 21 ARG CD C 43.030 0.030 1 263 21 21 ARG N N 121.455 0.030 1 264 21 21 ARG NE N 82.820 0.030 1 265 21 21 ARG NH1 N 71.770 0.030 1 266 21 21 ARG NH2 N 71.770 0.030 1 267 22 22 LEU H H 8.207 0.030 1 268 22 22 LEU HA H 4.049 0.030 1 269 22 22 LEU HB2 H 1.883 0.030 2 270 22 22 LEU HB3 H 1.580 0.030 2 271 22 22 LEU HG H 1.716 0.030 1 272 22 22 LEU HD1 H 0.871 0.030 1 273 22 22 LEU HD2 H 0.886 0.030 1 274 22 22 LEU C C 180.115 0.030 1 275 22 22 LEU CA C 57.790 0.030 1 276 22 22 LEU CB C 42.142 0.030 1 277 22 22 LEU CG C 27.287 0.030 1 278 22 22 LEU CD1 C 25.108 0.030 2 279 22 22 LEU CD2 C 23.680 0.030 2 280 22 22 LEU N N 117.826 0.030 1 281 23 23 ILE H H 8.105 0.030 1 282 23 23 ILE HA H 4.013 0.030 1 283 23 23 ILE HB H 1.715 0.030 1 284 23 23 ILE HG12 H 1.198 0.030 2 285 23 23 ILE HG13 H 0.325 0.030 2 286 23 23 ILE HG2 H 0.733 0.030 1 287 23 23 ILE HD1 H 0.610 0.030 1 288 23 23 ILE C C 178.149 0.030 1 289 23 23 ILE CA C 62.171 0.030 1 290 23 23 ILE CB C 38.106 0.030 1 291 23 23 ILE CG1 C 30.002 0.030 1 292 23 23 ILE CG2 C 19.059 0.030 1 293 23 23 ILE CD1 C 13.811 0.030 1 294 23 23 ILE N N 121.450 0.030 1 295 24 24 ARG H H 8.601 0.030 1 296 24 24 ARG HA H 3.987 0.030 1 297 24 24 ARG HB2 H 1.946 0.030 1 298 24 24 ARG HB3 H 1.792 0.030 1 299 24 24 ARG HG2 H 1.783 0.030 1 300 24 24 ARG HG3 H 1.648 0.030 1 301 24 24 ARG HD2 H 3.274 0.030 1 302 24 24 ARG HD3 H 3.054 0.030 1 303 24 24 ARG HE H 7.315 0.030 1 304 24 24 ARG HH12 H 6.530 0.030 1 305 24 24 ARG HH22 H 7.116 0.030 1 306 24 24 ARG C C 178.702 0.030 1 307 24 24 ARG CA C 57.718 0.030 1 308 24 24 ARG CB C 28.769 0.030 1 309 24 24 ARG CG C 27.352 0.030 1 310 24 24 ARG CD C 42.597 0.030 1 311 24 24 ARG N N 121.139 0.030 1 312 24 24 ARG NE N 83.405 0.030 1 313 24 24 ARG NH1 N 71.595 0.030 1 314 24 24 ARG NH2 N 71.595 0.030 1 315 25 25 GLU H H 7.423 0.030 1 316 25 25 GLU HA H 4.026 0.030 1 317 25 25 GLU HB2 H 2.155 0.030 1 318 25 25 GLU HB3 H 2.116 0.030 1 319 25 25 GLU HG2 H 2.370 0.030 1 320 25 25 GLU HG3 H 2.267 0.030 1 321 25 25 GLU C C 178.492 0.030 1 322 25 25 GLU CA C 58.780 0.030 1 323 25 25 GLU CB C 30.001 0.030 1 324 25 25 GLU CG C 36.595 0.030 1 325 25 25 GLU N N 118.054 0.030 1 326 26 26 GLN H H 7.524 0.030 1 327 26 26 GLN HA H 3.936 0.030 1 328 26 26 GLN HB2 H 1.925 0.030 2 329 26 26 GLN HB3 H 1.649 0.030 2 330 26 26 GLN HG2 H 2.359 0.030 2 331 26 26 GLN HG3 H 2.062 0.030 2 332 26 26 GLN HE21 H 7.448 0.030 2 333 26 26 GLN HE22 H 6.830 0.030 2 334 26 26 GLN C C 176.305 0.030 1 335 26 26 GLN CA C 57.503 0.030 1 336 26 26 GLN CB C 30.207 0.030 1 337 26 26 GLN CG C 33.966 0.030 1 338 26 26 GLN CD C 179.885 0.030 1 339 26 26 GLN N N 116.350 0.030 1 340 26 26 GLN NE2 N 111.288 0.030 1 341 27 27 HIS H H 8.284 0.030 1 342 27 27 HIS HA H 4.930 0.030 1 343 27 27 HIS HB2 H 2.975 0.030 2 344 27 27 HIS HB3 H 2.527 0.030 2 345 27 27 HIS HD2 H 6.743 0.030 1 346 27 27 HIS HE1 H 7.816 0.030 1 347 27 27 HIS CA C 53.054 0.030 1 348 27 27 HIS CB C 30.747 0.030 1 349 27 27 HIS CD2 C 119.599 0.030 1 350 27 27 HIS CE1 C 138.326 0.030 1 351 27 27 HIS N N 116.017 0.030 1 352 28 28 PRO HA H 4.581 0.030 1 353 28 28 PRO HB2 H 2.446 0.030 2 354 28 28 PRO HB3 H 1.994 0.030 2 355 28 28 PRO HG2 H 2.037 0.030 2 356 28 28 PRO HG3 H 1.926 0.030 2 357 28 28 PRO HD2 H 3.605 0.030 2 358 28 28 PRO HD3 H 3.249 0.030 2 359 28 28 PRO CA C 64.919 0.030 1 360 28 28 PRO CB C 32.455 0.030 1 361 28 28 PRO CG C 27.383 0.030 1 362 28 28 PRO CD C 50.158 0.030 1 363 29 29 THR H H 7.890 0.030 1 364 29 29 THR HA H 4.599 0.030 1 365 29 29 THR HB H 4.710 0.030 1 366 29 29 THR HG2 H 1.167 0.030 1 367 29 29 THR C C 172.884 0.030 1 368 29 29 THR CA C 60.810 0.030 1 369 29 29 THR CB C 68.531 0.030 1 370 29 29 THR CG2 C 21.370 0.030 1 371 29 29 THR N N 107.011 0.030 1 372 30 30 LYS H H 7.441 0.030 1 373 30 30 LYS HA H 4.858 0.030 1 374 30 30 LYS HB2 H 1.496 0.030 1 375 30 30 LYS HB3 H 1.130 0.030 1 376 30 30 LYS HG2 H 1.390 0.030 1 377 30 30 LYS HG3 H 1.124 0.030 1 378 30 30 LYS HD2 H 1.368 0.030 1 379 30 30 LYS HD3 H 1.126 0.030 1 380 30 30 LYS HE2 H 2.972 0.030 1 381 30 30 LYS HE3 H 2.883 0.030 1 382 30 30 LYS C C 174.310 0.030 1 383 30 30 LYS CA C 53.751 0.030 1 384 30 30 LYS CB C 35.804 0.030 1 385 30 30 LYS CG C 25.832 0.030 1 386 30 30 LYS CD C 29.241 0.030 1 387 30 30 LYS CE C 42.571 0.030 1 388 30 30 LYS N N 117.679 0.030 1 389 31 31 ILE H H 9.304 0.030 1 390 31 31 ILE HA H 4.105 0.030 1 391 31 31 ILE HB H 1.756 0.030 1 392 31 31 ILE HG12 H 1.263 0.030 2 393 31 31 ILE HG13 H 0.941 0.030 2 394 31 31 ILE HG2 H 0.388 0.030 1 395 31 31 ILE HD1 H 0.315 0.030 1 396 31 31 ILE CA C 54.801 0.030 1 397 31 31 ILE CB C 38.265 0.030 1 398 31 31 ILE CG1 C 27.820 0.030 1 399 31 31 ILE CG2 C 17.110 0.030 1 400 31 31 ILE CD1 C 10.188 0.030 1 401 31 31 ILE N N 122.849 0.030 1 402 32 32 PRO HA H 5.159 0.030 1 403 32 32 PRO HB2 H 2.229 0.030 2 404 32 32 PRO HB3 H 1.612 0.030 2 405 32 32 PRO HG2 H 2.588 0.030 2 406 32 32 PRO HG3 H 1.618 0.030 2 407 32 32 PRO HD2 H 3.507 0.030 2 408 32 32 PRO HD3 H 3.350 0.030 2 409 32 32 PRO C C 174.164 0.030 1 410 32 32 PRO CA C 61.503 0.030 1 411 32 32 PRO CB C 31.145 0.030 1 412 32 32 PRO CG C 27.057 0.030 1 413 32 32 PRO CD C 50.073 0.030 1 414 33 33 VAL H H 9.424 0.030 1 415 33 33 VAL HA H 5.213 0.030 1 416 33 33 VAL HB H 1.916 0.030 1 417 33 33 VAL HG1 H 0.894 0.030 1 418 33 33 VAL HG2 H 0.909 0.030 1 419 33 33 VAL C C 173.654 0.030 1 420 33 33 VAL CA C 60.044 0.030 1 421 33 33 VAL CB C 35.604 0.030 1 422 33 33 VAL CG1 C 23.239 0.030 2 423 33 33 VAL CG2 C 22.481 0.030 2 424 33 33 VAL N N 125.606 0.030 1 425 34 34 ILE H H 8.721 0.030 1 426 34 34 ILE HA H 4.833 0.030 1 427 34 34 ILE HB H 1.534 0.030 1 428 34 34 ILE HG12 H 0.454 0.030 2 429 34 34 ILE HG13 H -0.019 0.030 2 430 34 34 ILE HG2 H 0.595 0.030 1 431 34 34 ILE HD1 H -0.879 0.030 1 432 34 34 ILE C C 175.605 0.030 1 433 34 34 ILE CA C 56.765 0.030 1 434 34 34 ILE CB C 36.799 0.030 1 435 34 34 ILE CG1 C 25.414 0.030 1 436 34 34 ILE CG2 C 16.804 0.030 1 437 34 34 ILE CD1 C 9.075 0.030 1 438 34 34 ILE N N 128.241 0.030 1 439 35 35 ILE H H 9.034 0.030 1 440 35 35 ILE HA H 4.836 0.030 1 441 35 35 ILE HB H 1.751 0.030 1 442 35 35 ILE HG12 H 1.583 0.030 2 443 35 35 ILE HG13 H 0.797 0.030 2 444 35 35 ILE HG2 H 0.785 0.030 1 445 35 35 ILE HD1 H 0.220 0.030 1 446 35 35 ILE C C 174.887 0.030 1 447 35 35 ILE CA C 60.945 0.030 1 448 35 35 ILE CB C 39.210 0.030 1 449 35 35 ILE CG1 C 27.831 0.030 1 450 35 35 ILE CG2 C 18.156 0.030 1 451 35 35 ILE CD1 C 12.442 0.030 1 452 35 35 ILE N N 125.650 0.030 1 453 36 36 GLU H H 8.303 0.030 1 454 36 36 GLU HA H 4.861 0.030 1 455 36 36 GLU HB2 H 2.190 0.030 1 456 36 36 GLU HB3 H 1.946 0.030 1 457 36 36 GLU HG2 H 2.355 0.030 1 458 36 36 GLU HG3 H 2.307 0.030 1 459 36 36 GLU C C 173.848 0.030 1 460 36 36 GLU CA C 53.932 0.030 1 461 36 36 GLU CB C 35.282 0.030 1 462 36 36 GLU CG C 38.958 0.030 1 463 36 36 GLU N N 122.657 0.030 1 464 37 37 ARG H H 8.856 0.030 1 465 37 37 ARG HA H 2.726 0.030 1 466 37 37 ARG HB2 H 1.764 0.030 1 467 37 37 ARG HB3 H 1.528 0.030 1 468 37 37 ARG HG2 H 1.862 0.030 1 469 37 37 ARG HG3 H 1.061 0.030 1 470 37 37 ARG HD2 H 3.072 0.030 1 471 37 37 ARG HD3 H 2.913 0.030 1 472 37 37 ARG HE H 7.037 0.030 1 473 37 37 ARG HH12 H 6.498 0.030 1 474 37 37 ARG HH22 H 6.555 0.030 1 475 37 37 ARG C C 176.359 0.030 1 476 37 37 ARG CA C 56.359 0.030 1 477 37 37 ARG CB C 31.341 0.030 1 478 37 37 ARG CG C 26.739 0.030 1 479 37 37 ARG CD C 44.321 0.030 1 480 37 37 ARG N N 123.228 0.030 1 481 37 37 ARG NE N 83.315 0.030 1 482 37 37 ARG NH1 N 69.721 0.030 1 483 37 37 ARG NH2 N 70.893 0.030 1 484 38 38 TYR H H 8.628 0.030 1 485 38 38 TYR HA H 4.352 0.030 1 486 38 38 TYR HB2 H 2.943 0.030 2 487 38 38 TYR HB3 H 2.758 0.030 2 488 38 38 TYR HD1 H 6.963 0.030 3 489 38 38 TYR HD2 H 6.963 0.030 3 490 38 38 TYR HE1 H 6.566 0.030 3 491 38 38 TYR HE2 H 6.566 0.030 3 492 38 38 TYR C C 177.316 0.030 1 493 38 38 TYR CA C 57.712 0.030 1 494 38 38 TYR CB C 39.472 0.030 1 495 38 38 TYR CD2 C 132.998 0.030 3 496 38 38 TYR CE2 C 118.101 0.030 3 497 38 38 TYR N N 128.981 0.030 1 498 39 39 LYS H H 8.594 0.030 1 499 39 39 LYS HA H 3.822 0.030 1 500 39 39 LYS HB2 H 1.668 0.030 1 501 39 39 LYS HB3 H 1.550 0.030 1 502 39 39 LYS HG2 H 1.141 0.030 1 503 39 39 LYS HG3 H 1.107 0.030 1 504 39 39 LYS HE2 H 2.901 0.030 1 505 39 39 LYS HE3 H 2.901 0.030 1 506 39 39 LYS CA C 58.887 0.030 1 507 39 39 LYS CB C 31.771 0.030 1 508 39 39 LYS CG C 23.939 0.030 1 509 39 39 LYS N N 130.635 0.030 1 510 40 40 GLY H H 5.188 0.030 1 511 40 40 GLY HA2 H 4.014 0.030 1 512 40 40 GLY HA3 H 3.202 0.030 2 513 40 40 GLY C C 173.447 0.030 1 514 40 40 GLY CA C 44.663 0.030 1 515 41 41 GLU H H 7.380 0.030 1 516 41 41 GLU HA H 4.257 0.030 1 517 41 41 GLU HB2 H 2.472 0.030 1 518 41 41 GLU HB3 H 2.054 0.030 1 519 41 41 GLU HG2 H 2.448 0.030 1 520 41 41 GLU HG3 H 2.270 0.030 1 521 41 41 GLU C C 176.524 0.030 1 522 41 41 GLU CA C 56.525 0.030 1 523 41 41 GLU CB C 30.985 0.030 1 524 41 41 GLU CG C 37.199 0.030 1 525 41 41 GLU N N 122.836 0.030 1 526 42 42 LYS H H 9.034 0.030 1 527 42 42 LYS HA H 4.675 0.030 1 528 42 42 LYS HB2 H 1.972 0.030 1 529 42 42 LYS HB3 H 1.738 0.030 1 530 42 42 LYS HG2 H 1.507 0.030 1 531 42 42 LYS HG3 H 1.410 0.030 1 532 42 42 LYS HD2 H 1.681 0.030 1 533 42 42 LYS HD3 H 1.633 0.030 1 534 42 42 LYS HE2 H 2.982 0.030 1 535 42 42 LYS HE3 H 2.982 0.030 1 536 42 42 LYS C C 177.538 0.030 1 537 42 42 LYS CA C 55.840 0.030 1 538 42 42 LYS CB C 34.979 0.030 1 539 42 42 LYS CG C 24.474 0.030 1 540 42 42 LYS CD C 28.762 0.030 1 541 42 42 LYS CE C 42.197 0.030 1 542 42 42 LYS N N 124.040 0.030 1 543 43 43 GLN H H 8.435 0.030 1 544 43 43 GLN HA H 4.542 0.030 1 545 43 43 GLN HB2 H 2.292 0.030 2 546 43 43 GLN HB3 H 2.202 0.030 2 547 43 43 GLN HG2 H 2.479 0.030 2 548 43 43 GLN HG3 H 2.399 0.030 2 549 43 43 GLN HE21 H 7.593 0.030 2 550 43 43 GLN HE22 H 6.962 0.030 2 551 43 43 GLN C C 177.336 0.030 1 552 43 43 GLN CA C 57.673 0.030 1 553 43 43 GLN CB C 30.782 0.030 1 554 43 43 GLN CG C 34.197 0.030 1 555 43 43 GLN CD C 180.164 0.030 1 556 43 43 GLN N N 119.259 0.030 1 557 43 43 GLN NE2 N 111.676 0.030 1 558 44 44 LEU H H 9.126 0.030 1 559 44 44 LEU HA H 4.695 0.030 1 560 44 44 LEU HB2 H 1.808 0.030 2 561 44 44 LEU HB3 H 1.719 0.030 2 562 44 44 LEU HG H 2.034 0.030 1 563 44 44 LEU HD1 H 1.183 0.030 1 564 44 44 LEU HD2 H 1.247 0.030 1 565 44 44 LEU CA C 53.245 0.030 1 566 44 44 LEU CB C 43.596 0.030 1 567 44 44 LEU CG C 27.605 0.030 1 568 44 44 LEU CD1 C 28.403 0.030 2 569 44 44 LEU CD2 C 24.667 0.030 2 570 44 44 LEU N N 120.760 0.030 1 571 45 45 PRO HA H 4.717 0.030 1 572 45 45 PRO HB2 H 2.442 0.030 2 573 45 45 PRO HB3 H 1.997 0.030 2 574 45 45 PRO HG2 H 2.183 0.030 2 575 45 45 PRO HG3 H 2.065 0.030 2 576 45 45 PRO HD2 H 4.015 0.030 2 577 45 45 PRO HD3 H 3.420 0.030 2 578 45 45 PRO C C 175.797 0.030 1 579 45 45 PRO CA C 62.111 0.030 1 580 45 45 PRO CB C 32.592 0.030 1 581 45 45 PRO CG C 27.184 0.030 1 582 45 45 PRO CD C 50.420 0.030 1 583 46 46 VAL H H 8.543 0.030 1 584 46 46 VAL HA H 3.867 0.030 1 585 46 46 VAL HB H 2.043 0.030 1 586 46 46 VAL HG1 H 0.995 0.030 1 587 46 46 VAL HG2 H 0.998 0.030 1 588 46 46 VAL C C 175.640 0.030 1 589 46 46 VAL CA C 62.944 0.030 1 590 46 46 VAL CB C 32.799 0.030 1 591 46 46 VAL CG1 C 21.291 0.030 2 592 46 46 VAL CG2 C 20.991 0.030 2 593 46 46 VAL N N 119.052 0.030 1 594 47 47 LEU H H 7.799 0.030 1 595 47 47 LEU HA H 4.309 0.030 1 596 47 47 LEU HB2 H 2.127 0.030 2 597 47 47 LEU HB3 H 1.655 0.030 2 598 47 47 LEU HG H 1.668 0.030 1 599 47 47 LEU HD1 H 0.959 0.030 1 600 47 47 LEU HD2 H 0.964 0.030 1 601 47 47 LEU C C 176.198 0.030 1 602 47 47 LEU CA C 55.006 0.030 1 603 47 47 LEU CB C 43.832 0.030 1 604 47 47 LEU CG C 27.300 0.030 1 605 47 47 LEU CD1 C 25.834 0.030 2 606 47 47 LEU CD2 C 25.134 0.030 2 607 47 47 LEU N N 130.203 0.030 1 608 48 48 ASP H H 8.780 0.030 1 609 48 48 ASP HA H 4.263 0.030 1 610 48 48 ASP HB2 H 2.848 0.030 1 611 48 48 ASP HB3 H 2.738 0.030 1 612 48 48 ASP C C 175.294 0.030 1 613 48 48 ASP CA C 55.832 0.030 1 614 48 48 ASP CB C 40.184 0.030 1 615 48 48 ASP N N 122.403 0.030 1 616 49 49 LYS H H 7.280 0.030 1 617 49 49 LYS HA H 4.585 0.030 1 618 49 49 LYS HB2 H 1.495 0.030 1 619 49 49 LYS HB3 H 1.289 0.030 1 620 49 49 LYS HG2 H 1.197 0.030 1 621 49 49 LYS HG3 H 1.197 0.030 1 622 49 49 LYS HD2 H 1.724 0.030 1 623 49 49 LYS HD3 H 1.520 0.030 1 624 49 49 LYS HE2 H 2.839 0.030 1 625 49 49 LYS HE3 H 2.783 0.030 1 626 49 49 LYS C C 174.678 0.030 1 627 49 49 LYS CA C 53.652 0.030 1 628 49 49 LYS CB C 35.945 0.030 1 629 49 49 LYS CG C 24.453 0.030 1 630 49 49 LYS CD C 28.231 0.030 1 631 49 49 LYS CE C 42.185 0.030 1 632 49 49 LYS N N 119.569 0.030 1 633 50 50 THR H H 8.042 0.030 1 634 50 50 THR HA H 4.811 0.030 1 635 50 50 THR HB H 4.068 0.030 1 636 50 50 THR HG2 H 1.231 0.030 1 637 50 50 THR C C 172.425 0.030 1 638 50 50 THR CA C 62.645 0.030 1 639 50 50 THR CB C 71.648 0.030 1 640 50 50 THR CG2 C 22.494 0.030 1 641 50 50 THR N N 110.862 0.030 1 642 51 51 LYS H H 7.119 0.030 1 643 51 51 LYS HA H 4.625 0.030 1 644 51 51 LYS HB2 H 0.889 0.030 1 645 51 51 LYS HB3 H 0.431 0.030 1 646 51 51 LYS HG2 H 0.934 0.030 1 647 51 51 LYS HG3 H 0.335 0.030 1 648 51 51 LYS HD2 H 1.014 0.030 1 649 51 51 LYS HD3 H 1.014 0.030 1 650 51 51 LYS HE2 H 1.840 0.030 1 651 51 51 LYS HE3 H 1.840 0.030 1 652 51 51 LYS C C 175.082 0.030 1 653 51 51 LYS CA C 54.704 0.030 1 654 51 51 LYS CB C 32.376 0.030 1 655 51 51 LYS CG C 23.122 0.030 1 656 51 51 LYS CD C 29.504 0.030 1 657 51 51 LYS CE C 40.905 0.030 1 658 51 51 LYS N N 120.008 0.030 1 659 52 52 PHE H H 9.709 0.030 1 660 52 52 PHE HA H 5.337 0.030 1 661 52 52 PHE HB2 H 2.732 0.030 2 662 52 52 PHE HB3 H 2.661 0.030 2 663 52 52 PHE HD1 H 6.983 0.030 3 664 52 52 PHE HD2 H 6.983 0.030 3 665 52 52 PHE HE1 H 6.963 0.030 3 666 52 52 PHE HE2 H 6.963 0.030 3 667 52 52 PHE HZ H 6.887 0.030 1 668 52 52 PHE C C 174.213 0.030 1 669 52 52 PHE CA C 56.611 0.030 1 670 52 52 PHE CB C 43.140 0.030 1 671 52 52 PHE CD2 C 131.960 0.030 3 672 52 52 PHE CE2 C 130.080 0.030 3 673 52 52 PHE CZ C 129.248 0.030 1 674 52 52 PHE N N 122.640 0.030 1 675 53 53 LEU H H 8.959 0.030 1 676 53 53 LEU HA H 4.947 0.030 1 677 53 53 LEU HB2 H 1.294 0.030 2 678 53 53 LEU HB3 H 0.935 0.030 2 679 53 53 LEU HG H 1.096 0.030 1 680 53 53 LEU HD1 H -0.008 0.030 1 681 53 53 LEU HD2 H 0.150 0.030 1 682 53 53 LEU C C 175.769 0.030 1 683 53 53 LEU CA C 52.957 0.030 1 684 53 53 LEU CB C 44.415 0.030 1 685 53 53 LEU CG C 26.198 0.030 1 686 53 53 LEU CD1 C 24.236 0.030 2 687 53 53 LEU CD2 C 23.446 0.030 2 688 53 53 LEU N N 122.157 0.030 1 689 54 54 VAL H H 8.922 0.030 1 690 54 54 VAL HA H 4.559 0.030 1 691 54 54 VAL HB H 1.933 0.030 1 692 54 54 VAL HG1 H 0.821 0.030 1 693 54 54 VAL HG2 H 0.947 0.030 1 694 54 54 VAL CA C 59.130 0.030 1 695 54 54 VAL CB C 34.968 0.030 1 696 54 54 VAL CG1 C 21.935 0.030 2 697 54 54 VAL CG2 C 21.603 0.030 2 698 54 54 VAL N N 124.919 0.030 1 699 55 55 PRO HA H 4.441 0.030 1 700 55 55 PRO HB2 H 2.624 0.030 2 701 55 55 PRO HB3 H 1.660 0.030 2 702 55 55 PRO HG2 H 2.068 0.030 2 703 55 55 PRO HG3 H 1.957 0.030 2 704 55 55 PRO HD2 H 4.234 0.030 2 705 55 55 PRO HD3 H 3.314 0.030 2 706 55 55 PRO C C 176.594 0.030 1 707 55 55 PRO CA C 64.315 0.030 1 708 55 55 PRO CB C 32.665 0.030 1 709 55 55 PRO CG C 28.692 0.030 1 710 55 55 PRO CD C 51.627 0.030 1 711 56 56 ASP H H 8.347 0.030 1 712 56 56 ASP HA H 3.862 0.030 1 713 56 56 ASP HB2 H 2.732 0.030 1 714 56 56 ASP HB3 H 2.478 0.030 1 715 56 56 ASP C C 175.809 0.030 1 716 56 56 ASP CA C 56.749 0.030 1 717 56 56 ASP CB C 40.510 0.030 1 718 56 56 ASP N N 120.522 0.030 1 719 57 57 HIS H H 7.557 0.030 1 720 57 57 HIS HA H 4.720 0.030 1 721 57 57 HIS HB2 H 3.370 0.030 2 722 57 57 HIS HB3 H 3.008 0.030 2 723 57 57 HIS HD2 H 7.129 0.030 1 724 57 57 HIS HE1 H 7.930 0.030 1 725 57 57 HIS C C 176.507 0.030 1 726 57 57 HIS CA C 55.589 0.030 1 727 57 57 HIS CB C 30.643 0.030 1 728 57 57 HIS CD2 C 119.626 0.030 1 729 57 57 HIS CE1 C 138.747 0.030 1 730 57 57 HIS N N 113.482 0.030 1 731 58 58 VAL H H 7.345 0.030 1 732 58 58 VAL HA H 3.836 0.030 1 733 58 58 VAL HB H 1.972 0.030 1 734 58 58 VAL HG1 H 0.676 0.030 1 735 58 58 VAL HG2 H 0.765 0.030 1 736 58 58 VAL C C 175.019 0.030 1 737 58 58 VAL CA C 62.823 0.030 1 738 58 58 VAL CB C 32.310 0.030 1 739 58 58 VAL CG1 C 22.624 0.030 2 740 58 58 VAL CG2 C 21.270 0.030 2 741 58 58 VAL N N 123.279 0.030 1 742 59 59 ASN H H 8.735 0.030 1 743 59 59 ASN HA H 5.126 0.030 1 744 59 59 ASN HB2 H 2.849 0.030 2 745 59 59 ASN HB3 H 2.658 0.030 2 746 59 59 ASN HD21 H 7.505 0.030 2 747 59 59 ASN HD22 H 6.964 0.030 2 748 59 59 ASN C C 176.558 0.030 1 749 59 59 ASN CA C 51.485 0.030 1 750 59 59 ASN CB C 40.107 0.030 1 751 59 59 ASN CG C 175.864 0.030 1 752 59 59 ASN N N 123.781 0.030 1 753 59 59 ASN ND2 N 111.690 0.030 1 754 60 60 MET H H 8.227 0.030 1 755 60 60 MET HA H 4.395 0.030 1 756 60 60 MET HB2 H 2.273 0.030 2 757 60 60 MET HB3 H 2.060 0.030 2 758 60 60 MET HG2 H 2.796 0.030 2 759 60 60 MET HG3 H 2.719 0.030 2 760 60 60 MET HE H 1.973 0.030 1 761 60 60 MET C C 178.144 0.030 1 762 60 60 MET CA C 57.097 0.030 1 763 60 60 MET CB C 30.140 0.030 1 764 60 60 MET CG C 32.330 0.030 1 765 60 60 MET CE C 16.217 0.030 1 766 60 60 MET N N 117.453 0.030 1 767 61 61 SER H H 8.464 0.030 1 768 61 61 SER HA H 4.111 0.030 1 769 61 61 SER HB2 H 3.898 0.030 2 770 61 61 SER HB3 H 3.898 0.030 2 771 61 61 SER C C 177.335 0.030 1 772 61 61 SER CA C 61.590 0.030 1 773 61 61 SER CB C 62.402 0.030 1 774 61 61 SER N N 114.216 0.030 1 775 62 62 GLU H H 7.994 0.030 1 776 62 62 GLU HA H 4.047 0.030 1 777 62 62 GLU HB2 H 2.267 0.030 1 778 62 62 GLU HB3 H 1.972 0.030 1 779 62 62 GLU HG2 H 2.397 0.030 1 780 62 62 GLU HG3 H 2.307 0.030 1 781 62 62 GLU C C 178.686 0.030 1 782 62 62 GLU CA C 58.625 0.030 1 783 62 62 GLU CB C 29.654 0.030 1 784 62 62 GLU CG C 36.273 0.030 1 785 62 62 GLU N N 123.004 0.030 1 786 63 63 LEU H H 8.130 0.030 1 787 63 63 LEU HA H 3.965 0.030 1 788 63 63 LEU HB2 H 2.070 0.030 2 789 63 63 LEU HB3 H 1.210 0.030 2 790 63 63 LEU HG H 1.384 0.030 1 791 63 63 LEU HD1 H 0.766 0.030 1 792 63 63 LEU HD2 H 0.701 0.030 1 793 63 63 LEU C C 178.046 0.030 1 794 63 63 LEU CA C 57.920 0.030 1 795 63 63 LEU CB C 41.624 0.030 1 796 63 63 LEU CG C 27.014 0.030 1 797 63 63 LEU CD1 C 26.491 0.030 2 798 63 63 LEU CD2 C 23.351 0.030 2 799 63 63 LEU N N 120.818 0.030 1 800 64 64 ILE H H 8.488 0.030 1 801 64 64 ILE HA H 3.369 0.030 1 802 64 64 ILE HB H 1.958 0.030 1 803 64 64 ILE HG12 H 1.002 0.030 1 804 64 64 ILE HG13 H 1.002 0.030 1 805 64 64 ILE HG2 H 0.949 0.030 1 806 64 64 ILE HD1 H 0.989 0.030 1 807 64 64 ILE C C 177.127 0.030 1 808 64 64 ILE CA C 66.678 0.030 1 809 64 64 ILE CB C 38.444 0.030 1 810 64 64 ILE CG1 C 31.730 0.030 1 811 64 64 ILE CG2 C 17.402 0.030 1 812 64 64 ILE CD1 C 14.184 0.030 1 813 64 64 ILE N N 118.528 0.030 1 814 65 65 LYS H H 7.347 0.030 1 815 65 65 LYS HA H 3.701 0.030 1 816 65 65 LYS HB2 H 1.940 0.030 1 817 65 65 LYS HB3 H 1.891 0.030 1 818 65 65 LYS HG2 H 1.625 0.030 1 819 65 65 LYS HG3 H 1.337 0.030 1 820 65 65 LYS HD2 H 1.681 0.030 1 821 65 65 LYS HD3 H 1.681 0.030 1 822 65 65 LYS HE2 H 2.890 0.030 1 823 65 65 LYS HE3 H 2.890 0.030 1 824 65 65 LYS C C 179.291 0.030 1 825 65 65 LYS CA C 60.440 0.030 1 826 65 65 LYS CB C 32.371 0.030 1 827 65 65 LYS CG C 25.496 0.030 1 828 65 65 LYS CD C 29.636 0.030 1 829 65 65 LYS CE C 42.146 0.030 1 830 65 65 LYS N N 118.336 0.030 1 831 66 66 ILE H H 7.901 0.030 1 832 66 66 ILE HA H 3.578 0.030 1 833 66 66 ILE HB H 1.963 0.030 1 834 66 66 ILE HG12 H 1.128 0.030 1 835 66 66 ILE HG13 H 1.128 0.030 1 836 66 66 ILE HG2 H 0.841 0.030 1 837 66 66 ILE HD1 H 0.784 0.030 1 838 66 66 ILE C C 178.873 0.030 1 839 66 66 ILE CA C 65.16 0.030 1 840 66 66 ILE CB C 38.633 0.030 1 841 66 66 ILE CG1 C 29.404 0.030 1 842 66 66 ILE CG2 C 17.088 0.030 1 843 66 66 ILE CD1 C 13.710 0.030 1 844 66 66 ILE N N 120.171 0.030 1 845 67 67 ILE H H 8.290 0.030 1 846 67 67 ILE HA H 3.446 0.030 1 847 67 67 ILE HB H 1.777 0.030 1 848 67 67 ILE HG12 H 1.435 0.030 2 849 67 67 ILE HG13 H 1.014 0.030 2 850 67 67 ILE HG2 H 0.547 0.030 1 851 67 67 ILE HD1 H 0.129 0.030 1 852 67 67 ILE C C 177.150 0.030 1 853 67 67 ILE CA C 62.806 0.030 1 854 67 67 ILE CB C 34.995 0.030 1 855 67 67 ILE CG1 C 27.017 0.030 1 856 67 67 ILE CG2 C 18.843 0.030 1 857 67 67 ILE CD1 C 9.111 0.030 1 858 67 67 ILE N N 121.185 0.030 1 859 68 68 ARG H H 8.438 0.030 1 860 68 68 ARG HA H 2.931 0.030 1 861 68 68 ARG HB2 H 1.540 0.030 1 862 68 68 ARG HB3 H 1.540 0.030 1 863 68 68 ARG HG2 H 1.258 0.030 1 864 68 68 ARG HG3 H 0.573 0.030 1 865 68 68 ARG HD2 H 3.217 0.030 1 866 68 68 ARG HD3 H 2.791 0.030 1 867 68 68 ARG HE H 7.087 0.030 1 868 68 68 ARG HH22 H 7.488 0.030 1 869 68 68 ARG C C 178.496 0.030 1 870 68 68 ARG CA C 60.636 0.030 1 871 68 68 ARG CB C 30.440 0.030 1 872 68 68 ARG CG C 28.905 0.030 1 873 68 68 ARG CD C 43.337 0.030 1 874 68 68 ARG N N 119.173 0.030 1 875 68 68 ARG NE N 81.296 0.030 1 876 69 69 ARG H H 7.497 0.030 1 877 69 69 ARG HA H 4.134 0.030 1 878 69 69 ARG HB2 H 1.891 0.030 1 879 69 69 ARG HB3 H 1.870 0.030 1 880 69 69 ARG HG2 H 1.712 0.030 1 881 69 69 ARG HG3 H 1.602 0.030 1 882 69 69 ARG HD2 H 3.175 0.030 1 883 69 69 ARG HD3 H 3.175 0.030 1 884 69 69 ARG HE H 7.301 0.030 1 885 69 69 ARG HH22 H 7.50 0.030 1 886 69 69 ARG C C 180.262 0.030 1 887 69 69 ARG CA C 58.707 0.030 1 888 69 69 ARG CB C 29.953 0.030 1 889 69 69 ARG CG C 27.381 0.030 1 890 69 69 ARG CD C 43.587 0.030 1 891 69 69 ARG N N 116.511 0.030 1 892 69 69 ARG NE N 84.641 0.030 1 893 70 70 ARG H H 8.075 0.030 1 894 70 70 ARG HA H 4.016 0.030 1 895 70 70 ARG HB2 H 1.819 0.030 1 896 70 70 ARG HB3 H 1.819 0.030 1 897 70 70 ARG HG2 H 1.811 0.030 1 898 70 70 ARG HG3 H 1.703 0.030 1 899 70 70 ARG HD2 H 3.265 0.030 1 900 70 70 ARG HD3 H 2.961 0.030 1 901 70 70 ARG HE H 8.769 0.030 1 902 70 70 ARG HH12 H 7.215 0.030 1 903 70 70 ARG HH22 H 7.256 0.030 1 904 70 70 ARG C C 178.700 0.030 1 905 70 70 ARG CA C 59.460 0.030 1 906 70 70 ARG CB C 30.312 0.030 1 907 70 70 ARG CG C 29.293 0.030 1 908 70 70 ARG CD C 43.346 0.030 1 909 70 70 ARG N N 123.297 0.030 1 910 70 70 ARG NE N 83.970 0.030 1 911 70 70 ARG NH1 N 72.531 0.030 1 912 70 70 ARG NH2 N 72.478 0.030 1 913 71 71 LEU H H 7.719 0.030 1 914 71 71 LEU HA H 4.065 0.030 1 915 71 71 LEU HB2 H 1.517 0.030 2 916 71 71 LEU HB3 H 1.313 0.030 2 917 71 71 LEU HG H 1.501 0.030 1 918 71 71 LEU HD1 H 0.304 0.030 1 919 71 71 LEU HD2 H 0.671 0.030 1 920 71 71 LEU C C 174.956 0.030 1 921 71 71 LEU CA C 55.126 0.030 1 922 71 71 LEU CB C 43.246 0.030 1 923 71 71 LEU CG C 26.752 0.030 1 924 71 71 LEU CD1 C 27.349 0.030 2 925 71 71 LEU CD2 C 23.384 0.030 2 926 71 71 LEU N N 116.829 0.030 1 927 72 72 GLN H H 7.744 0.030 1 928 72 72 GLN HA H 3.836 0.030 1 929 72 72 GLN HB2 H 2.224 0.030 2 930 72 72 GLN HB3 H 2.162 0.030 2 931 72 72 GLN HG2 H 2.231 0.030 2 932 72 72 GLN HG3 H 2.231 0.030 2 933 72 72 GLN HE21 H 7.626 0.030 2 934 72 72 GLN HE22 H 6.871 0.030 2 935 72 72 GLN C C 175.683 0.030 1 936 72 72 GLN CA C 56.325 0.030 1 937 72 72 GLN CB C 26.004 0.030 1 938 72 72 GLN CG C 34.309 0.030 1 939 72 72 GLN CD C 181.782 0.030 1 940 72 72 GLN N N 114.991 0.030 1 941 72 72 GLN NE2 N 112.699 0.030 1 942 73 73 LEU H H 7.500 0.030 1 943 73 73 LEU HA H 4.236 0.030 1 944 73 73 LEU HB2 H 1.302 0.030 2 945 73 73 LEU HB3 H 1.302 0.030 2 946 73 73 LEU HG H 1.588 0.030 1 947 73 73 LEU HD1 H 0.521 0.030 1 948 73 73 LEU HD2 H 0.675 0.030 1 949 73 73 LEU C C 178.762 0.030 1 950 73 73 LEU CA C 54.386 0.030 1 951 73 73 LEU CB C 42.091 0.030 1 952 73 73 LEU CG C 25.976 0.030 1 953 73 73 LEU CD1 C 26.393 0.030 2 954 73 73 LEU CD2 C 22.632 0.030 2 955 73 73 LEU N N 115.045 0.030 1 956 74 74 ASN H H 9.045 0.030 1 957 74 74 ASN HA H 4.690 0.030 1 958 74 74 ASN HB2 H 2.907 0.030 2 959 74 74 ASN HB3 H 2.812 0.030 2 960 74 74 ASN HD21 H 7.784 0.030 2 961 74 74 ASN HD22 H 7.087 0.030 2 962 74 74 ASN C C 176.617 0.030 1 963 74 74 ASN CA C 52.685 0.030 1 964 74 74 ASN CB C 39.598 0.030 1 965 74 74 ASN CG C 176.469 0.030 1 966 74 74 ASN N N 121.700 0.030 1 967 74 74 ASN ND2 N 114.547 0.030 1 968 75 75 ALA H H 8.784 0.030 1 969 75 75 ALA HA H 3.964 0.030 1 970 75 75 ALA HB H 1.365 0.030 1 971 75 75 ALA C C 178.131 0.030 1 972 75 75 ALA CA C 54.868 0.030 1 973 75 75 ALA CB C 18.718 0.030 1 974 75 75 ALA N N 123.952 0.030 1 975 76 76 ASN H H 8.391 0.030 1 976 76 76 ASN HA H 4.580 0.030 1 977 76 76 ASN HB2 H 2.831 0.030 2 978 76 76 ASN HB3 H 2.831 0.030 2 979 76 76 ASN HD21 H 7.620 0.030 2 980 76 76 ASN HD22 H 6.915 0.030 2 981 76 76 ASN C C 175.448 0.030 1 982 76 76 ASN CA C 53.214 0.030 1 983 76 76 ASN CB C 38.320 0.030 1 984 76 76 ASN CG C 177.398 0.030 1 985 76 76 ASN N N 112.295 0.030 1 986 76 76 ASN ND2 N 112.603 0.030 1 987 77 77 GLN H H 7.552 0.030 1 988 77 77 GLN HA H 4.273 0.030 1 989 77 77 GLN HB2 H 2.154 0.030 2 990 77 77 GLN HB3 H 1.995 0.030 2 991 77 77 GLN HG2 H 2.386 0.030 2 992 77 77 GLN HG3 H 2.327 0.030 2 993 77 77 GLN HE21 H 8.332 0.030 2 994 77 77 GLN HE22 H 7.393 0.030 2 995 77 77 GLN C C 175.045 0.030 1 996 77 77 GLN CA C 55.805 0.030 1 997 77 77 GLN CB C 30.157 0.030 1 998 77 77 GLN CG C 35.103 0.030 1 999 77 77 GLN CD C 180.096 0.030 1 1000 77 77 GLN N N 120.577 0.030 1 1001 77 77 GLN NE2 N 115.240 0.030 1 1002 78 78 ALA H H 8.799 0.030 1 1003 78 78 ALA HA H 4.171 0.030 1 1004 78 78 ALA HB H 1.526 0.030 1 1005 78 78 ALA C C 176.512 0.030 1 1006 78 78 ALA CA C 52.842 0.030 1 1007 78 78 ALA CB C 20.060 0.030 1 1008 78 78 ALA N N 130.670 0.030 1 1009 79 79 PHE H H 7.664 0.030 1 1010 79 79 PHE HA H 4.434 0.030 1 1011 79 79 PHE HB2 H 2.747 0.030 2 1012 79 79 PHE HB3 H 2.557 0.030 2 1013 79 79 PHE HD1 H 6.933 0.030 3 1014 79 79 PHE HD2 H 6.933 0.030 3 1015 79 79 PHE HE1 H 6.918 0.030 3 1016 79 79 PHE HE2 H 6.918 0.030 3 1017 79 79 PHE HZ H 6.584 0.030 1 1018 79 79 PHE C C 171.726 0.030 1 1019 79 79 PHE CA C 59.145 0.030 1 1020 79 79 PHE CB C 42.171 0.030 1 1021 79 79 PHE CD2 C 132.083 0.030 3 1022 79 79 PHE CE2 C 131.232 0.030 3 1023 79 79 PHE CZ C 128.719 0.030 1 1024 79 79 PHE N N 119.325 0.030 1 1025 80 80 PHE H H 8.508 0.030 1 1026 80 80 PHE HA H 4.392 0.030 1 1027 80 80 PHE HB2 H 2.764 0.030 2 1028 80 80 PHE HB3 H 2.396 0.030 2 1029 80 80 PHE HD1 H 6.934 0.030 3 1030 80 80 PHE HD2 H 6.934 0.030 3 1031 80 80 PHE HE1 H 7.205 0.030 3 1032 80 80 PHE HE2 H 7.205 0.030 3 1033 80 80 PHE HZ H 7.270 0.030 1 1034 80 80 PHE C C 177.169 0.030 1 1035 80 80 PHE CA C 56.653 0.030 1 1036 80 80 PHE CB C 41.933 0.030 1 1037 80 80 PHE CD1 C 132.083 0.030 3 1038 80 80 PHE CE1 C 130.885 0.030 3 1039 80 80 PHE CZ C 129.552 0.030 1 1040 80 80 PHE N N 126.314 0.030 1 1041 81 81 LEU H H 8.229 0.030 1 1042 81 81 LEU HA H 4.851 0.030 1 1043 81 81 LEU HB2 H 1.634 0.030 2 1044 81 81 LEU HB3 H 1.273 0.030 2 1045 81 81 LEU HG H 1.500 0.030 1 1046 81 81 LEU HD1 H 0.837 0.030 1 1047 81 81 LEU HD2 H 0.864 0.030 1 1048 81 81 LEU C C 174.488 0.030 1 1049 81 81 LEU CA C 53.197 0.030 1 1050 81 81 LEU CB C 45.100 0.030 1 1051 81 81 LEU CG C 27.077 0.030 1 1052 81 81 LEU CD1 C 25.995 0.030 2 1053 81 81 LEU CD2 C 24.951 0.030 2 1054 81 81 LEU N N 121.426 0.030 1 1055 82 82 LEU H H 9.400 0.030 1 1056 82 82 LEU HA H 4.833 0.030 1 1057 82 82 LEU HB2 H 1.633 0.030 2 1058 82 82 LEU HB3 H 0.999 0.030 2 1059 82 82 LEU HG H 1.341 0.030 1 1060 82 82 LEU HD1 H 0.597 0.030 1 1061 82 82 LEU HD2 H 0.529 0.030 1 1062 82 82 LEU C C 177.166 0.030 1 1063 82 82 LEU CA C 54.197 0.030 1 1064 82 82 LEU CB C 43.442 0.030 1 1065 82 82 LEU CG C 28.053 0.030 1 1066 82 82 LEU CD1 C 24.955 0.030 2 1067 82 82 LEU CD2 C 24.718 0.030 2 1068 82 82 LEU N N 125.155 0.030 1 1069 83 83 VAL H H 8.721 0.030 1 1070 83 83 VAL HA H 4.379 0.030 1 1071 83 83 VAL HB H 2.046 0.030 1 1072 83 83 VAL HG1 H 1.072 0.030 1 1073 83 83 VAL HG2 H 1.028 0.030 1 1074 83 83 VAL C C 175.810 0.030 1 1075 83 83 VAL CA C 61.677 0.030 1 1076 83 83 VAL CB C 33.758 0.030 1 1077 83 83 VAL CG1 C 22.197 0.030 2 1078 83 83 VAL CG2 C 22.028 0.030 2 1079 83 83 VAL N N 123.886 0.030 1 1080 84 84 ASN H H 9.707 0.030 1 1081 84 84 ASN HA H 4.396 0.030 1 1082 84 84 ASN HB2 H 3.205 0.030 2 1083 84 84 ASN HB3 H 2.881 0.030 2 1084 84 84 ASN HD21 H 8.626 0.030 2 1085 84 84 ASN HD22 H 7.245 0.030 2 1086 84 84 ASN C C 175.164 0.030 1 1087 84 84 ASN CA C 54.738 0.030 1 1088 84 84 ASN CB C 37.950 0.030 1 1089 84 84 ASN CG C 178.541 0.030 1 1090 84 84 ASN N N 126.474 0.030 1 1091 84 84 ASN ND2 N 116.683 0.030 1 1092 85 85 GLY H H 8.644 0.030 1 1093 85 85 GLY HA2 H 4.043 0.030 1 1094 85 85 GLY HA3 H 3.343 0.030 2 1095 85 85 GLY C C 173.680 0.030 1 1096 85 85 GLY CA C 45.603 0.030 1 1097 85 85 GLY N N 101.296 0.030 1 1098 86 86 HIS H H 7.918 0.030 1 1099 86 86 HIS HA H 5.017 0.030 1 1100 86 86 HIS HB2 H 3.274 0.030 2 1101 86 86 HIS HB3 H 3.178 0.030 2 1102 86 86 HIS HD2 H 7.253 0.030 1 1103 86 86 HIS HE1 H 8.473 0.030 1 1104 86 86 HIS C C 173.841 0.030 1 1105 86 86 HIS CA C 53.796 0.030 1 1106 86 86 HIS CB C 31.280 0.030 1 1107 86 86 HIS CD2 C 120.900 0.030 1 1108 86 86 HIS CE1 C 136.443 0.030 1 1109 86 86 HIS N N 117.238 0.030 1 1110 87 87 SER H H 8.977 0.030 1 1111 87 87 SER HA H 4.699 0.030 1 1112 87 87 SER HB2 H 3.867 0.030 2 1113 87 87 SER HB3 H 3.867 0.030 2 1114 87 87 SER C C 175.904 0.030 1 1115 87 87 SER CA C 58.271 0.030 1 1116 87 87 SER CB C 63.735 0.030 1 1117 87 87 SER N N 118.179 0.030 1 1118 88 88 MET H H 9.184 0.030 1 1119 88 88 MET HA H 4.830 0.030 1 1120 88 88 MET HB2 H 2.164 0.030 2 1121 88 88 MET HB3 H 1.979 0.030 2 1122 88 88 MET HG2 H 2.622 0.030 2 1123 88 88 MET HG3 H 2.622 0.030 2 1124 88 88 MET HE H 2.137 0.030 1 1125 88 88 MET C C 176.419 0.030 1 1126 88 88 MET CA C 54.899 0.030 1 1127 88 88 MET CB C 33.336 0.030 1 1128 88 88 MET CG C 32.789 0.030 1 1129 88 88 MET CE C 18.218 0.030 1 1130 88 88 MET N N 125.472 0.030 1 1131 89 89 VAL H H 8.233 0.030 1 1132 89 89 VAL HA H 4.232 0.030 1 1133 89 89 VAL HB H 2.270 0.030 1 1134 89 89 VAL HG1 H 1.049 0.030 1 1135 89 89 VAL HG2 H 1.021 0.030 1 1136 89 89 VAL C C 175.958 0.030 1 1137 89 89 VAL CA C 63.154 0.030 1 1138 89 89 VAL CB C 31.878 0.030 1 1139 89 89 VAL CG1 C 21.455 0.030 2 1140 89 89 VAL CG2 C 19.503 0.030 2 1141 89 89 VAL N N 120.747 0.030 1 1142 90 90 SER H H 8.482 0.030 1 1143 90 90 SER HA H 4.590 0.030 1 1144 90 90 SER HB2 H 3.966 0.030 2 1145 90 90 SER HB3 H 3.930 0.030 2 1146 90 90 SER C C 175.741 0.030 1 1147 90 90 SER CA C 57.717 0.030 1 1148 90 90 SER CB C 63.223 0.030 1 1149 90 90 SER N N 117.362 0.030 1 1150 91 91 VAL H H 8.188 0.030 1 1151 91 91 VAL HA H 4.047 0.030 1 1152 91 91 VAL HB H 2.199 0.030 1 1153 91 91 VAL HG1 H 1.054 0.030 1 1154 91 91 VAL HG2 H 1.052 0.030 1 1155 91 91 VAL C C 176.329 0.030 1 1156 91 91 VAL CA C 63.492 0.030 1 1157 91 91 VAL CB C 32.568 0.030 1 1158 91 91 VAL CG1 C 21.322 0.030 2 1159 91 91 VAL CG2 C 21.246 0.030 2 1160 91 91 VAL N N 120.466 0.030 1 1161 92 92 SER H H 8.370 0.030 1 1162 92 92 SER HA H 4.636 0.030 1 1163 92 92 SER HB2 H 4.004 0.030 2 1164 92 92 SER HB3 H 3.905 0.030 2 1165 92 92 SER C C 174.159 0.030 1 1166 92 92 SER CA C 57.805 0.030 1 1167 92 92 SER CB C 63.046 0.030 1 1168 92 92 SER N N 116.398 0.030 1 1169 93 93 THR H H 7.416 0.030 1 1170 93 93 THR HA H 4.484 0.030 1 1171 93 93 THR HB H 3.864 0.030 1 1172 93 93 THR HG2 H 1.400 0.030 1 1173 93 93 THR CA C 60.884 0.030 1 1174 93 93 THR CB C 70.609 0.030 1 1175 93 93 THR CG2 C 22.023 0.030 1 1176 93 93 THR N N 119.211 0.030 1 1177 94 94 PRO HA H 4.440 0.030 1 1178 94 94 PRO HB2 H 2.451 0.030 2 1179 94 94 PRO HB3 H 2.118 0.030 2 1180 94 94 PRO HG2 H 2.164 0.030 2 1181 94 94 PRO HG3 H 2.118 0.030 2 1182 94 94 PRO HD2 H 4.064 0.030 2 1183 94 94 PRO HD3 H 3.815 0.030 2 1184 94 94 PRO C C 178.775 0.030 1 1185 94 94 PRO CA C 62.943 0.030 1 1186 94 94 PRO CB C 32.649 0.030 1 1187 94 94 PRO CG C 28.031 0.030 1 1188 94 94 PRO CD C 51.555 0.030 1 1189 95 95 ILE H H 9.305 0.030 1 1190 95 95 ILE HA H 3.949 0.030 1 1191 95 95 ILE HB H 1.761 0.030 1 1192 95 95 ILE HG12 H 1.365 0.030 2 1193 95 95 ILE HG13 H 1.193 0.030 2 1194 95 95 ILE HG2 H 0.888 0.030 1 1195 95 95 ILE HD1 H 0.693 0.030 1 1196 95 95 ILE C C 176.498 0.030 1 1197 95 95 ILE CA C 63.904 0.030 1 1198 95 95 ILE CB C 38.182 0.030 1 1199 95 95 ILE CG1 C 29.384 0.030 1 1200 95 95 ILE CG2 C 18.060 0.030 1 1201 95 95 ILE CD1 C 14.590 0.030 1 1202 95 95 ILE N N 124.174 0.030 1 1203 96 96 SER H H 8.335 0.030 1 1204 96 96 SER HA H 4.029 0.030 1 1205 96 96 SER HB2 H 3.988 0.030 2 1206 96 96 SER HB3 H 3.988 0.030 2 1207 96 96 SER C C 176.574 0.030 1 1208 96 96 SER CA C 61.356 0.030 1 1209 96 96 SER CB C 61.723 0.030 1 1210 96 96 SER N N 116.920 0.030 1 1211 97 97 GLU H H 7.376 0.030 1 1212 97 97 GLU HA H 4.278 0.030 1 1213 97 97 GLU HB2 H 2.131 0.030 1 1214 97 97 GLU HB3 H 2.131 0.030 1 1215 97 97 GLU HG2 H 2.362 0.030 1 1216 97 97 GLU HG3 H 2.268 0.030 1 1217 97 97 GLU C C 179.716 0.030 1 1218 97 97 GLU CA C 58.792 0.030 1 1219 97 97 GLU CB C 29.562 0.030 1 1220 97 97 GLU CG C 36.557 0.030 1 1221 97 97 GLU N N 123.255 0.030 1 1222 98 98 VAL H H 7.387 0.030 1 1223 98 98 VAL HA H 3.802 0.030 1 1224 98 98 VAL HB H 2.180 0.030 1 1225 98 98 VAL HG1 H 1.046 0.030 1 1226 98 98 VAL HG2 H 1.046 0.030 1 1227 98 98 VAL C C 177.637 0.030 1 1228 98 98 VAL CA C 65.824 0.030 1 1229 98 98 VAL CB C 32.154 0.030 1 1230 98 98 VAL CG1 C 22.143 0.030 2 1231 98 98 VAL CG2 C 22.133 0.030 2 1232 98 98 VAL N N 121.137 0.030 1 1233 99 99 TYR H H 9.048 0.030 1 1234 99 99 TYR HA H 3.990 0.030 1 1235 99 99 TYR HB2 H 3.168 0.030 2 1236 99 99 TYR HB3 H 3.024 0.030 2 1237 99 99 TYR HD1 H 7.121 0.030 3 1238 99 99 TYR HD2 H 7.121 0.030 3 1239 99 99 TYR HE1 H 6.896 0.030 3 1240 99 99 TYR HE2 H 6.896 0.030 3 1241 99 99 TYR C C 176.081 0.030 1 1242 99 99 TYR CA C 62.223 0.030 1 1243 99 99 TYR CB C 38.982 0.030 1 1244 99 99 TYR CD2 C 133.673 0.030 3 1245 99 99 TYR CE2 C 117.810 0.030 3 1246 99 99 TYR N N 118.927 0.030 1 1247 100 100 GLU H H 7.422 0.030 1 1248 100 100 GLU HA H 3.846 0.030 1 1249 100 100 GLU HB2 H 2.145 0.030 1 1250 100 100 GLU HB3 H 2.145 0.030 1 1251 100 100 GLU HG2 H 2.488 0.030 1 1252 100 100 GLU HG3 H 2.457 0.030 1 1253 100 100 GLU C C 177.989 0.030 1 1254 100 100 GLU CA C 59.087 0.030 1 1255 100 100 GLU CB C 29.382 0.030 1 1256 100 100 GLU CG C 35.688 0.030 1 1257 100 100 GLU N N 113.894 0.030 1 1258 101 101 SER H H 7.424 0.030 1 1259 101 101 SER HA H 4.524 0.030 1 1260 101 101 SER HB2 H 3.984 0.030 2 1261 101 101 SER HB3 H 3.984 0.030 2 1262 101 101 SER C C 176.628 0.030 1 1263 101 101 SER CA C 60.349 0.030 1 1264 101 101 SER CB C 64.741 0.030 1 1265 101 101 SER N N 108.991 0.030 1 1266 102 102 GLU H H 8.487 0.030 1 1267 102 102 GLU HA H 4.744 0.030 1 1268 102 102 GLU HB2 H 2.244 0.030 1 1269 102 102 GLU HB3 H 1.648 0.030 1 1270 102 102 GLU HG2 H 2.382 0.030 1 1271 102 102 GLU HG3 H 2.239 0.030 1 1272 102 102 GLU C C 176.774 0.030 1 1273 102 102 GLU CA C 55.581 0.030 1 1274 102 102 GLU CB C 30.697 0.030 1 1275 102 102 GLU CG C 35.095 0.030 1 1276 102 102 GLU N N 116.533 0.030 1 1277 103 103 LYS H H 7.831 0.030 1 1278 103 103 LYS HA H 4.178 0.030 1 1279 103 103 LYS HB2 H 1.444 0.030 1 1280 103 103 LYS HB3 H 1.305 0.030 1 1281 103 103 LYS HG2 H 1.145 0.030 1 1282 103 103 LYS HG3 H 1.040 0.030 1 1283 103 103 LYS HD2 H 1.127 0.030 1 1284 103 103 LYS HD3 H 0.596 0.030 1 1285 103 103 LYS HE2 H 2.753 0.030 1 1286 103 103 LYS HE3 H 2.696 0.030 1 1287 103 103 LYS C C 175.018 0.030 1 1288 103 103 LYS CA C 57.329 0.030 1 1289 103 103 LYS CB C 32.186 0.030 1 1290 103 103 LYS CG C 22.656 0.030 1 1291 103 103 LYS CD C 29.152 0.030 1 1292 103 103 LYS CE C 42.314 0.030 1 1293 103 103 LYS N N 118.370 0.030 1 1294 104 104 ASP H H 9.041 0.030 1 1295 104 104 ASP HA H 4.755 0.030 1 1296 104 104 ASP HB2 H 3.910 0.030 1 1297 104 104 ASP HB3 H 3.232 0.030 1 1298 104 104 ASP C C 177.383 0.030 1 1299 104 104 ASP CA C 53.846 0.030 1 1300 104 104 ASP CB C 43.411 0.030 1 1301 104 104 ASP N N 123.500 0.030 1 1302 105 105 GLU H H 8.906 0.030 1 1303 105 105 GLU HA H 4.180 0.030 1 1304 105 105 GLU HB2 H 2.217 0.030 1 1305 105 105 GLU HB3 H 2.217 0.030 1 1306 105 105 GLU HG2 H 2.505 0.030 1 1307 105 105 GLU HG3 H 2.505 0.030 1 1308 105 105 GLU C C 177.519 0.030 1 1309 105 105 GLU CA C 59.529 0.030 1 1310 105 105 GLU CB C 30.044 0.030 1 1311 105 105 GLU CG C 36.645 0.030 1 1312 105 105 GLU N N 125.448 0.030 1 1313 106 106 ASP H H 10.036 0.030 1 1314 106 106 ASP HA H 4.179 0.030 1 1315 106 106 ASP HB2 H 2.853 0.030 1 1316 106 106 ASP HB3 H 2.671 0.030 1 1317 106 106 ASP C C 176.223 0.030 1 1318 106 106 ASP CA C 54.756 0.030 1 1319 106 106 ASP CB C 39.999 0.030 1 1320 106 106 ASP N N 118.824 0.030 1 1321 107 107 GLY H H 8.001 0.030 1 1322 107 107 GLY HA2 H 4.470 0.030 1 1323 107 107 GLY HA3 H 3.412 0.030 2 1324 107 107 GLY C C 175.136 0.030 1 1325 107 107 GLY CA C 45.222 0.030 1 1326 107 107 GLY N N 105.866 0.030 1 1327 108 108 PHE H H 9.912 0.030 1 1328 108 108 PHE HA H 4.662 0.030 1 1329 108 108 PHE HB2 H 3.612 0.030 2 1330 108 108 PHE HB3 H 2.100 0.030 2 1331 108 108 PHE HD1 H 7.176 0.030 3 1332 108 108 PHE HD2 H 7.176 0.030 3 1333 108 108 PHE HE1 H 7.270 0.030 3 1334 108 108 PHE HE2 H 7.270 0.030 3 1335 108 108 PHE HZ H 6.781 0.030 1 1336 108 108 PHE C C 174.899 0.030 1 1337 108 108 PHE CA C 60.238 0.030 1 1338 108 108 PHE CB C 40.365 0.030 1 1339 108 108 PHE CD1 C 132.397 0.030 3 1340 108 108 PHE CE1 C 129.552 0.030 3 1341 108 108 PHE CZ C 130.332 0.030 1 1342 108 108 PHE N N 123.820 0.030 1 1343 109 109 LEU H H 7.997 0.030 1 1344 109 109 LEU HA H 5.030 0.030 1 1345 109 109 LEU HB2 H 2.263 0.030 2 1346 109 109 LEU HB3 H 1.480 0.030 2 1347 109 109 LEU HG H 1.507 0.030 1 1348 109 109 LEU HD1 H 0.849 0.030 1 1349 109 109 LEU HD2 H 0.975 0.030 1 1350 109 109 LEU C C 173.916 0.030 1 1351 109 109 LEU CA C 53.424 0.030 1 1352 109 109 LEU CB C 45.203 0.030 1 1353 109 109 LEU CG C 27.423 0.030 1 1354 109 109 LEU CD1 C 26.746 0.030 2 1355 109 109 LEU CD2 C 24.490 0.030 2 1356 109 109 LEU N N 120.130 0.030 1 1357 110 110 TYR H H 9.377 0.030 1 1358 110 110 TYR HA H 5.003 0.030 1 1359 110 110 TYR HB2 H 3.106 0.030 2 1360 110 110 TYR HB3 H 2.943 0.030 2 1361 110 110 TYR HD1 H 7.359 0.030 3 1362 110 110 TYR HD2 H 7.359 0.030 3 1363 110 110 TYR HE1 H 7.339 0.030 3 1364 110 110 TYR HE2 H 7.339 0.030 3 1365 110 110 TYR C C 176.671 0.030 1 1366 110 110 TYR CA C 59.058 0.030 1 1367 110 110 TYR CB C 39.556 0.030 1 1368 110 110 TYR CD2 C 132.715 0.030 3 1369 110 110 TYR CE2 C 118.833 0.030 3 1370 110 110 TYR N N 126.579 0.030 1 1371 111 111 MET H H 9.658 0.030 1 1372 111 111 MET HA H 5.486 0.030 1 1373 111 111 MET HB2 H 1.940 0.030 2 1374 111 111 MET HB3 H 1.940 0.030 2 1375 111 111 MET HG2 H 2.434 0.030 2 1376 111 111 MET HG3 H 2.434 0.030 2 1377 111 111 MET HE H 1.823 0.030 1 1378 111 111 MET C C 175.695 0.030 1 1379 111 111 MET CA C 54.124 0.030 1 1380 111 111 MET CB C 36.960 0.030 1 1381 111 111 MET CG C 33.582 0.030 1 1382 111 111 MET CE C 19.039 0.030 1 1383 111 111 MET N N 119.240 0.030 1 1384 112 112 VAL H H 8.794 0.030 1 1385 112 112 VAL HA H 5.963 0.030 1 1386 112 112 VAL HB H 1.946 0.030 1 1387 112 112 VAL HG1 H 1.026 0.030 1 1388 112 112 VAL HG2 H 1.005 0.030 1 1389 112 112 VAL C C 175.058 0.030 1 1390 112 112 VAL CA C 58.911 0.030 1 1391 112 112 VAL CB C 36.051 0.030 1 1392 112 112 VAL CG1 C 21.825 0.030 2 1393 112 112 VAL CG2 C 20.964 0.030 2 1394 112 112 VAL N N 119.865 0.030 1 1395 113 113 TYR H H 8.315 0.030 1 1396 113 113 TYR HA H 6.118 0.030 1 1397 113 113 TYR HB2 H 2.724 0.030 2 1398 113 113 TYR HB3 H 2.427 0.030 2 1399 113 113 TYR HD1 H 6.868 0.030 3 1400 113 113 TYR HD2 H 6.868 0.030 3 1401 113 113 TYR HE1 H 6.746 0.030 3 1402 113 113 TYR HE2 H 6.746 0.030 3 1403 113 113 TYR C C 173.375 0.030 1 1404 113 113 TYR CA C 54.153 0.030 1 1405 113 113 TYR CB C 43.312 0.030 1 1406 113 113 TYR CD1 C 133.570 0.030 3 1407 113 113 TYR CE1 C 116.976 0.030 3 1408 113 113 TYR N N 119.664 0.030 1 1409 114 114 ALA H H 8.465 0.030 1 1410 114 114 ALA HA H 4.800 0.030 1 1411 114 114 ALA HB H 1.574 0.030 1 1412 114 114 ALA C C 176.216 0.030 1 1413 114 114 ALA CA C 51.132 0.030 1 1414 114 114 ALA CB C 24.596 0.030 1 1415 114 114 ALA N N 119.763 0.030 1 1416 115 115 SER H H 9.915 0.030 1 1417 115 115 SER HA H 4.496 0.030 1 1418 115 115 SER HB2 H 4.331 0.030 2 1419 115 115 SER HB3 H 3.889 0.030 2 1420 115 115 SER C C 172.671 0.030 1 1421 115 115 SER CA C 58.651 0.030 1 1422 115 115 SER CB C 63.526 0.030 1 1423 115 115 SER N N 114.763 0.030 1 1424 116 116 GLN H H 7.219 0.030 1 1425 116 116 GLN HA H 4.484 0.030 1 1426 116 116 GLN HB2 H 1.969 0.030 2 1427 116 116 GLN HB3 H 1.785 0.030 2 1428 116 116 GLN HG2 H 2.036 0.030 2 1429 116 116 GLN HG3 H 2.036 0.030 2 1430 116 116 GLN HE21 H 7.647 0.030 2 1431 116 116 GLN HE22 H 6.953 0.030 2 1432 116 116 GLN C C 172.733 0.030 1 1433 116 116 GLN CA C 53.926 0.030 1 1434 116 116 GLN CB C 32.358 0.030 1 1435 116 116 GLN CG C 33.364 0.030 1 1436 116 116 GLN CD C 180.772 0.030 1 1437 116 116 GLN N N 116.611 0.030 1 1438 116 116 GLN NE2 N 113.252 0.030 1 1439 117 117 GLU H H 7.882 0.030 1 1440 117 117 GLU HA H 3.287 0.030 1 1441 117 117 GLU HB2 H 1.228 0.030 1 1442 117 117 GLU HB3 H 1.118 0.030 1 1443 117 117 GLU HG2 H 1.621 0.030 1 1444 117 117 GLU HG3 H 1.456 0.030 1 1445 117 117 GLU C C 175.168 0.030 1 1446 117 117 GLU CA C 56.882 0.030 1 1447 117 117 GLU CB C 30.522 0.030 1 1448 117 117 GLU CG C 36.442 0.030 1 1449 117 117 GLU N N 117.623 0.030 1 1450 118 118 THR H H 6.992 0.030 1 1451 118 118 THR HA H 4.066 0.030 1 1452 118 118 THR HB H 3.923 0.030 1 1453 118 118 THR HG2 H 0.929 0.030 1 1454 118 118 THR C C 172.355 0.030 1 1455 118 118 THR CA C 60.029 0.030 1 1456 118 118 THR CB C 70.480 0.030 1 1457 118 118 THR CG2 C 21.105 0.030 1 1458 118 118 THR N N 109.820 0.030 1 1459 119 119 PHE H H 7.787 0.030 1 1460 119 119 PHE HA H 4.259 0.030 1 1461 119 119 PHE HB2 H 2.999 0.030 2 1462 119 119 PHE HB3 H 2.663 0.030 2 1463 119 119 PHE HD1 H 6.740 0.030 3 1464 119 119 PHE HD2 H 6.740 0.030 3 1465 119 119 PHE HE1 H 6.781 0.030 3 1466 119 119 PHE HE2 H 6.781 0.030 3 1467 119 119 PHE HZ H 6.765 0.030 1 1468 119 119 PHE CA C 58.551 0.030 1 1469 119 119 PHE CB C 40.240 0.030 1 1470 119 119 PHE CD2 C 131.492 0.030 3 1471 119 119 PHE CE2 C 130.332 0.030 3 1472 119 119 PHE CZ C 128.498 0.030 1 1473 119 119 PHE N N 126.786 0.030 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '2D 1H-1H NOESY F1,F2 13C/15N filtered' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 1 201 1 ASN H H 8.085 0.030 1 2 201 1 ASN HA H 4.305 0.030 1 3 201 1 ASN HB2 H 3.119 0.030 2 4 201 1 ASN HB3 H 3.025 0.030 2 5 201 1 ASN HD21 H 7.155 0.030 2 6 201 1 ASN HD22 H 7.155 0.030 2 7 202 2 SEP HA H 4.545 0.030 1 8 202 2 SEP HB2 H 4.126 0.030 1 9 202 2 SEP HB3 H 4.090 0.030 1 10 202 2 SEP H H 7.178 0.030 1 11 203 3 SEP HA H 4.300 0.030 1 12 203 3 SEP HB2 H 4.085 0.030 1 13 203 3 SEP HB3 H 4.026 0.030 1 14 203 3 SEP H H 8.579 0.030 1 15 204 4 GLY H H 9.089 0.030 1 16 204 4 GLY HA2 H 4.640 0.030 1 17 204 4 GLY HA3 H 4.525 0.030 2 18 205 5 SEP HA H 4.640 0.030 1 19 205 5 SEP HB2 H 4.140 0.030 1 20 205 5 SEP HB3 H 4.100 0.030 1 21 205 5 SEP H H 8.826 0.030 1 22 206 6 SEP HA H 4.560 0.030 1 23 206 6 SEP HB2 H 4.130 0.030 1 24 206 6 SEP HB3 H 4.100 0.030 1 25 206 6 SEP H H 8.297 0.030 1 26 207 7 GLU H H 8.923 0.030 1 27 207 7 GLU HA H 4.630 0.030 1 28 207 7 GLU HB2 H 1.965 0.030 1 29 207 7 GLU HB3 H 2.082 0.030 1 30 207 7 GLU HG2 H 2.177 0.030 1 31 207 7 GLU HG3 H 2.289 0.030 1 32 208 8 ASP H H 8.855 0.030 1 33 208 8 ASP HA H 4.630 0.030 1 34 208 8 ASP HB2 H 2.698 0.030 1 35 208 8 ASP HB3 H 2.557 0.030 1 36 209 9 SEP HA H 4.550 0.030 1 37 209 9 SEP HB2 H 4.135 0.030 1 38 209 9 SEP HB3 H 4.100 0.030 1 39 209 9 SEP H H 8.926 0.030 1 40 210 10 PHE H H 8.730 0.030 1 41 210 10 PHE HA H 4.042 0.030 1 42 210 10 PHE HB2 H 2.948 0.030 2 43 210 10 PHE HB3 H 2.932 0.030 2 44 210 10 PHE HD1 H 7.165 0.030 3 45 210 10 PHE HD2 H 7.165 0.030 3 46 210 10 PHE HE1 H 7.360 0.030 3 47 210 10 PHE HE2 H 7.360 0.030 3 48 210 10 PHE HZ H 7.207 0.030 1 49 211 11 VAL H H 8.993 0.030 1 50 211 11 VAL HA H 4.035 0.030 1 51 211 11 VAL HB H 1.706 0.030 1 52 211 11 VAL HG1 H 0.816 0.030 1 53 211 11 VAL HG2 H 0.661 0.030 1 54 212 12 GLU H H 8.320 0.030 1 55 212 12 GLU HA H 4.555 0.030 1 56 212 12 GLU HB2 H 2.145 0.030 1 57 212 12 GLU HB3 H 1.968 0.030 1 58 212 12 GLU HG2 H 2.307 0.030 1 59 212 12 GLU HG3 H 2.199 0.030 1 60 213 13 ILE H H 8.299 0.030 1 61 213 13 ILE HA H 4.265 0.030 1 62 213 13 ILE HB H 1.861 0.030 1 63 213 13 ILE HG12 H 1.523 0.030 2 64 213 13 ILE HG13 H 1.466 0.030 2 65 213 13 ILE HG2 H 0.750 0.030 1 66 213 13 ILE HD1 H 0.895 0.030 1 67 214 14 ARG H H 8.469 0.030 1 68 214 14 ARG HA H 4.554 0.030 1 69 214 14 ARG HB2 H 1.403 0.030 1 70 214 14 ARG HB3 H 1.869 0.030 1 71 214 14 ARG HG2 H 1.866 0.030 1 72 214 14 ARG HG3 H 1.588 0.030 1 73 214 14 ARG HD2 H 3.193 0.030 1 74 214 14 ARG HD3 H 3.193 0.030 1 75 215 15 MET H H 8.718 0.030 1 76 215 15 MET HA H 4.511 0.030 1 77 215 15 MET HB2 H 2.170 0.030 2 78 215 15 MET HB3 H 2.056 0.030 2 79 215 15 MET HG2 H 2.636 0.030 2 80 215 15 MET HG3 H 2.490 0.030 2 81 215 15 MET HE H 1.967 0.030 1 82 216 16 ALA H H 8.385 0.030 1 83 216 16 ALA HA H 4.372 0.030 1 84 216 16 ALA HB H 1.394 0.030 1 85 217 17 GLU H H 8.065 0.030 1 86 217 17 GLU HA H 4.091 0.030 1 87 217 17 GLU HB2 H 1.876 0.030 1 88 217 17 GLU HB3 H 2.048 0.030 1 89 217 17 GLU HG2 H 2.199 0.030 1 90 217 17 GLU HG3 H 2.199 0.030 1 stop_ save_