data_18218 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of human membrane protein HIGD1B ; _BMRB_accession_number 18218 _BMRB_flat_file_name bmr18218.str _Entry_type original _Submission_date 2012-01-26 _Accession_date 2012-01-26 _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 Klammt Christian . . 2 Maslennikov Innokentiy . . 3 Kwiatkowski Witek . . 4 Choe Senyon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 440 "13C chemical shifts" 351 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-15 update BMRB 'update entry citation' 2012-05-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18217 HIGD1A 18219 TMEM14A(NOE) 18220 TMEM14A(PRE) 18221 FAM14B 18222 TMEM141 18223 TMEM14C stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Facile backbone structure determination of human membrane proteins by NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22609626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Klammt Christian . . 2 Maslennikov Innokentiy . . 3 Bayrhuber Monika . . 4 Eichmann Cedric . . 5 Vajpai Navratna . . 6 Chiu 'Ellis Jeremy Chua' . . 7 Blain Katherine Y. . 8 Esquivies Luis . . 9 Kwon 'June Hyun Jung' . . 10 Balana Bartosz . . 11 Pieper Ursula . . 12 Sali Andrej . . 13 Slesinger Paul A. . 14 Kwiatkowski Witek . . 15 Riek Roland . . 16 Choe Senyon . . stop_ _Journal_abbreviation 'Nat. Methods' _Journal_name_full 'Nature methods' _Journal_volume 9 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 834 _Page_last 839 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HIGD1B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HIGD1B $HIGD1B 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_HIGD1B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11075.031 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MSANRRWWVPPDDEDCVSEK LLRKTRESPLVPIGLGGCLV VAAYRIYRLRSRGSTKMSIH LIHTRVAAQACAVGAIMLGA VYTMYSDYVKRMAQDAGEK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 ASN 5 ARG 6 ARG 7 TRP 8 TRP 9 VAL 10 PRO 11 PRO 12 ASP 13 ASP 14 GLU 15 ASP 16 CYS 17 VAL 18 SER 19 GLU 20 LYS 21 LEU 22 LEU 23 ARG 24 LYS 25 THR 26 ARG 27 GLU 28 SER 29 PRO 30 LEU 31 VAL 32 PRO 33 ILE 34 GLY 35 LEU 36 GLY 37 GLY 38 CYS 39 LEU 40 VAL 41 VAL 42 ALA 43 ALA 44 TYR 45 ARG 46 ILE 47 TYR 48 ARG 49 LEU 50 ARG 51 SER 52 ARG 53 GLY 54 SER 55 THR 56 LYS 57 MET 58 SER 59 ILE 60 HIS 61 LEU 62 ILE 63 HIS 64 THR 65 ARG 66 VAL 67 ALA 68 ALA 69 GLN 70 ALA 71 CYS 72 ALA 73 VAL 74 GLY 75 ALA 76 ILE 77 MET 78 LEU 79 GLY 80 ALA 81 VAL 82 TYR 83 THR 84 MET 85 TYR 86 SER 87 ASP 88 TYR 89 VAL 90 LYS 91 ARG 92 MET 93 ALA 94 GLN 95 ASP 96 ALA 97 GLY 98 GLU 99 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LON "Backbone Structure Of Human Membrane Protein Higd1b" 100.00 99 100.00 100.00 2.26e-65 DBJ BAA90725 "CLST 11240 protein [Homo sapiens]" 100.00 99 100.00 100.00 2.26e-65 DBJ BAA90726 "CLST 11240 protein [Homo sapiens]" 100.00 99 98.99 100.00 5.96e-65 GB AAH20667 "HIG1 domain family, member 1B [Homo sapiens]" 100.00 99 100.00 100.00 2.26e-65 GB EAW51575 "HIG1 domain family, member 1B, isoform CRA_a [Homo sapiens]" 100.00 99 100.00 100.00 2.26e-65 GB EAW51576 "HIG1 domain family, member 1B, isoform CRA_a [Homo sapiens]" 100.00 99 100.00 100.00 2.26e-65 REF NP_001258809 "HIG1 domain family member 1B [Homo sapiens]" 100.00 99 100.00 100.00 2.26e-65 REF NP_057522 "HIG1 domain family member 1B [Homo sapiens]" 100.00 99 100.00 100.00 2.26e-65 REF XP_001146933 "PREDICTED: HIG1 domain family member 1B [Pan troglodytes]" 100.00 99 100.00 100.00 2.26e-65 REF XP_002827469 "PREDICTED: HIG1 domain family member 1B [Pongo abelii]" 100.00 99 98.99 98.99 2.66e-64 REF XP_002827470 "PREDICTED: HIG1 domain family member 1B [Pongo abelii]" 100.00 99 98.99 98.99 2.66e-64 SP Q9P298 "RecName: Full=HIG1 domain family member 1B; AltName: Full=Protein CLST 11240" 100.00 99 100.00 100.00 2.26e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIGD1B Human 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 $HIGD1B 'cell free synthesis' . E. "coli - cell free" . p23-GWN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_samples_CDL _Saveframe_category sample _Sample_type micelle _Details 'Combinatorial residue-selective 15N,13C1-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B 0.2 mM '[U-15N; U13C1]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_N _Saveframe_category sample _Sample_type micelle _Details 'U-15N-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_CN _Saveframe_category sample _Sample_type micelle _Details 'U-15N-13C-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B 0.2 mM '[U-15N; U-13C]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_CND _Saveframe_category sample _Sample_type micelle _Details 'U-15N-13C-2H-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B 0.2 mM '[U-15N; U-13C; U-2H]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_CN-dLMPG _Saveframe_category sample _Sample_type micelle _Details 'U-15N-13C-labeled protein with d27-LMPG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B ?0.2 mM '[U-15N; U-13C]' MES-Bis-TRIS 20 mM 'natural abundance' d27-LMPG 2 % '95%-2H in alkyl chain' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_samples_SL _Saveframe_category sample _Sample_type micelle _Details 'U-15N single cysteine mutants for paramagnetic MTSL labeling' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_samples_DL _Saveframe_category sample _Sample_type micelle _Details 'U-15N single cysteine mutants for labeling with diamagnetic MTSL analog' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_ND _Saveframe_category sample _Sample_type micelle _Details 'U-15N-2H-labeled protein with back-exchanged amides (expressed and prepared in H2O)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1B 0.2 mM '[U-15N; U-2H]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_MCCL _Saveframe_category software _Name MCCL _Version . loop_ _Vendor _Address _Electronic_address '(MCCL) Kwiatkowski, Maslennikov' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure analysis' 'structure visualization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _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_N save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_CDL save_ save_2D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO' _Sample_label $samples_CDL save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_CN save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_CND save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_CND save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_CND save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_N save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_CN-dLMPG save_ save_3D_13C-15N_HSQC-NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N HSQC-NOESY-HSQC' _Sample_label $sample_CN save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_ND save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_SL save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_DL 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' 40 20 mM pH 6.0 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.703 internal indirect . . . 0.25144953 water H 1 protons ppm 4.703 internal direct . . . 1.0 water N 15 protons ppm 4.703 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D HNCO' '3D HNCO' '3D HNHA' '3D HNCACB' '3D 1H-15N NOESY' '3D 13C-15N HSQC-NOESY-HSQC' stop_ loop_ _Sample_label $samples_CDL $sample_CND $sample_N $sample_CN stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HIGD1B _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 HA H 4.62 0.01 1 2 1 1 MET C C 173.203 0.1 1 3 1 1 MET CA C 51.57 0.1 1 4 1 1 MET CB C 29.813 0.1 1 5 2 2 SER H H 7.958 0.01 1 6 2 2 SER HA H 4.828 0.01 1 7 2 2 SER C C 171.696 0.1 1 8 2 2 SER CA C 55.273 0.1 1 9 2 2 SER CB C 60.624 0.1 1 10 2 2 SER N N 116.234 0.1 1 11 3 3 ALA H H 8.273 0.01 1 12 3 3 ALA HB H 1.355 0.01 1 13 3 3 ALA C C 174.633 0.1 1 14 3 3 ALA CA C 49.719 0.1 1 15 3 3 ALA CB C 15.512 0.1 1 16 3 3 ALA N N 125.895 0.1 1 17 4 4 ASN H H 8.307 0.01 1 18 4 4 ASN HA H 4.6 0.01 1 19 4 4 ASN HB2 H 2.694 0.01 2 20 4 4 ASN HB3 H 2.694 0.01 2 21 4 4 ASN C C 172.089 0.1 1 22 4 4 ASN CA C 50.269 0.1 1 23 4 4 ASN CB C 35.571 0.1 1 24 4 4 ASN N N 118.166 0.1 1 25 5 5 ARG H H 8.058 0.01 1 26 5 5 ARG HA H 4.169 0.01 1 27 5 5 ARG HB2 H 1.61 0.01 2 28 5 5 ARG HB3 H 1.61 0.01 2 29 5 5 ARG HG2 H 1.43 0.01 2 30 5 5 ARG HG3 H 1.43 0.01 2 31 5 5 ARG C C 173.013 0.1 1 32 5 5 ARG CA C 52.814 0.1 1 33 5 5 ARG CB C 27.218 0.1 1 34 5 5 ARG CG C 24.246 0.1 1 35 5 5 ARG CD C 40.491 0.1 1 36 5 5 ARG N N 121.553 0.1 1 37 6 6 ARG H H 8.122 0.01 1 38 6 6 ARG HA H 3.941 0.01 1 39 6 6 ARG HB2 H 1.325 0.01 2 40 6 6 ARG HB3 H 1.325 0.01 2 41 6 6 ARG HG2 H 1.119 0.01 2 42 6 6 ARG HG3 H 1.119 0.01 2 43 6 6 ARG HD2 H 3.017 0.01 2 44 6 6 ARG HD3 H 3.017 0.01 2 45 6 6 ARG C C 173.392 0.1 1 46 6 6 ARG CA C 52.265 0.1 1 47 6 6 ARG CB C 26.206 0.1 1 48 6 6 ARG CG C 24.246 0.1 1 49 6 6 ARG CD C 40.555 0.1 1 50 6 6 ARG N N 122.689 0.1 1 51 7 7 TRP H H 7.585 0.01 1 52 7 7 TRP HA H 4.418 0.01 1 53 7 7 TRP HB2 H 3.189 0.01 2 54 7 7 TRP HB3 H 3.289 0.01 2 55 7 7 TRP HD1 H 7.359 0.01 1 56 7 7 TRP HE1 H 10.231 0.01 1 57 7 7 TRP C C 172.557 0.1 1 58 7 7 TRP CA C 54.521 0.1 1 59 7 7 TRP CB C 26.079 0.1 1 60 7 7 TRP N N 120.901 0.1 1 61 8 8 TRP H H 6.811 0.01 1 62 8 8 TRP HA H 4.451 0.01 1 63 8 8 TRP HB2 H 2.436 0.01 2 64 8 8 TRP HB3 H 3.063 0.01 2 65 8 8 TRP C C 171.456 0.1 1 66 8 8 TRP CA C 53.942 0.1 1 67 8 8 TRP CB C 25.51 0.1 1 68 8 8 TRP N N 118.192 0.1 1 69 9 9 VAL H H 6.949 0.01 1 70 9 9 VAL HA H 4.152 0.01 1 71 9 9 VAL HB H 1.801 0.01 1 72 9 9 VAL HG1 H 0.79 0.01 2 73 9 9 VAL HG2 H 0.53 0.01 2 74 9 9 VAL C C 170.671 0.1 1 75 9 9 VAL CA C 56.083 0.1 1 76 9 9 VAL CB C 29.18 0.1 1 77 9 9 VAL CG1 C 18.082 0.1 2 78 9 9 VAL CG2 C 18.082 0.1 2 79 9 9 VAL N N 122.005 0.1 1 80 10 10 PRO HD2 H 3.553 0.01 2 81 10 10 PRO HD3 H 3.714 0.01 2 82 11 11 PRO HD2 H 3.628 0.01 2 83 11 11 PRO HD3 H 3.757 0.01 2 84 11 11 PRO CA C 60.332 0.1 1 85 11 11 PRO CB C 29.383 0.1 1 86 11 11 PRO CG C 24.637 0.1 1 87 12 12 ASP H H 8.241 0.01 1 88 12 12 ASP HA H 4.524 0.01 1 89 12 12 ASP HB2 H 2.674 0.01 2 90 12 12 ASP HB3 H 2.674 0.01 2 91 12 12 ASP C C 174.215 0.1 1 92 12 12 ASP CA C 51.426 0.1 1 93 12 12 ASP CB C 37.279 0.1 1 94 12 12 ASP N N 119.443 0.1 1 95 13 13 ASP H H 7.98 0.01 1 96 13 13 ASP HA H 4.58 0.01 1 97 13 13 ASP HB2 H 2.679 0.01 2 98 13 13 ASP HB3 H 2.679 0.01 2 99 13 13 ASP C C 175.379 0.1 1 100 13 13 ASP CA C 51.107 0.1 1 101 13 13 ASP CB C 37.342 0.1 1 102 13 13 ASP N N 119.369 0.1 1 103 14 14 GLU H H 8.197 0.01 1 104 14 14 GLU HA H 4.16 0.01 1 105 14 14 GLU HB2 H 1.935 0.01 2 106 14 14 GLU HB3 H 2.075 0.01 2 107 14 14 GLU HG2 H 2.291 0.01 2 108 14 14 GLU HG3 H 2.291 0.01 2 109 14 14 GLU C C 173.633 0.1 1 110 14 14 GLU CA C 54.116 0.1 1 111 14 14 GLU CB C 26.206 0.1 1 112 14 14 GLU CG C 32.786 0.1 1 113 14 14 GLU N N 121.036 0.1 1 114 15 15 ASP H H 8.308 0.01 1 115 15 15 ASP HA H 4.642 0.01 1 116 15 15 ASP HB2 H 2.615 0.01 2 117 15 15 ASP HB3 H 2.753 0.01 2 118 15 15 ASP C C 173.595 0.1 1 119 15 15 ASP CA C 51.455 0.1 1 120 15 15 ASP CB C 37.469 0.1 1 121 15 15 ASP N N 120.13 0.1 1 122 16 16 CYS H H 7.968 0.01 1 123 16 16 CYS HA H 4.451 0.01 1 124 16 16 CYS HB2 H 3.944 0.01 2 125 16 16 CYS HB3 H 4.151 0.01 2 126 16 16 CYS CA C 55.736 0.1 1 127 16 16 CYS CB C 24.687 0.1 1 128 16 16 CYS N N 118.7 0.1 1 129 17 17 VAL H H 8.55 0.01 1 130 17 17 VAL HA H 3.728 0.01 1 131 17 17 VAL HB H 2.127 0.01 1 132 17 17 VAL HG1 H 0.958 0.01 2 133 17 17 VAL HG2 H 1.061 0.01 2 134 17 17 VAL C C 174.43 0.1 1 135 17 17 VAL CA C 62.504 0.1 1 136 17 17 VAL CB C 28.231 0.1 1 137 17 17 VAL CG1 C 18.467 0.1 2 138 17 17 VAL CG2 C 19.559 0.1 2 139 17 17 VAL N N 123.275 0.1 1 140 18 18 SER H H 8.447 0.01 1 141 18 18 SER HA H 3.822 0.01 1 142 18 18 SER HB2 H 3.963 0.01 2 143 18 18 SER HB3 H 3.963 0.01 2 144 18 18 SER CA C 58.484 0.1 1 145 18 18 SER CB C 59.109 0.1 1 146 18 18 SER N N 116.499 0.1 1 147 19 19 GLU H H 7.686 0.01 1 148 19 19 GLU HA H 4.01 0.01 1 149 19 19 GLU HB2 H 2.086 0.01 2 150 19 19 GLU HB3 H 2.086 0.01 2 151 19 19 GLU HG2 H 2.389 0.01 2 152 19 19 GLU HG3 H 2.389 0.01 2 153 19 19 GLU C C 175.544 0.1 1 154 19 19 GLU CA C 55.62 0.1 1 155 19 19 GLU CB C 25.447 0.1 1 156 19 19 GLU CG C 32.529 0.1 1 157 19 19 GLU N N 121.94 0.1 1 158 20 20 LYS H H 7.898 0.01 1 159 20 20 LYS HA H 3.92 0.01 1 160 20 20 LYS HB2 H 1.816 0.01 2 161 20 20 LYS HB3 H 1.816 0.01 2 162 20 20 LYS C C 173.696 0.1 1 163 20 20 LYS CA C 56.054 0.1 1 164 20 20 LYS CB C 28.927 0.1 1 165 20 20 LYS CG C 22.705 0.1 1 166 20 20 LYS CD C 26.622 0.1 1 167 20 20 LYS N N 119.855 0.1 1 168 21 21 LEU H H 8.056 0.01 1 169 21 21 LEU HA H 4.041 0.01 1 170 21 21 LEU HB2 H 1.563 0.01 2 171 21 21 LEU HB3 H 1.563 0.01 2 172 21 21 LEU HD1 H 0.855 0.01 2 173 21 21 LEU HD2 H 0.855 0.01 2 174 21 21 LEU CA C 54.347 0.1 1 175 21 21 LEU CB C 38.418 0.1 1 176 21 21 LEU CG C 24.439 0.1 1 177 21 21 LEU CD1 C 22.448 0.1 2 178 21 21 LEU CD2 C 21.164 0.1 2 179 21 21 LEU N N 119.542 0.1 1 180 22 22 LEU H H 8.097 0.01 1 181 22 22 LEU HA H 4.05 0.01 1 182 22 22 LEU HB2 H 1.783 0.01 2 183 22 22 LEU HB3 H 1.783 0.01 2 184 22 22 LEU HD1 H 0.851 0.01 2 185 22 22 LEU HD2 H 0.851 0.01 2 186 22 22 LEU CA C 54.347 0.1 1 187 22 22 LEU CB C 37.912 0.1 1 188 22 22 LEU CG C 24.503 0.1 1 189 22 22 LEU N N 120.384 0.1 1 190 23 23 ARG H H 8.032 0.01 1 191 23 23 ARG HA H 3.995 0.01 1 192 23 23 ARG HB2 H 1.925 0.01 2 193 23 23 ARG HB3 H 1.925 0.01 2 194 23 23 ARG C C 175.443 0.1 1 195 23 23 ARG CA C 55.822 0.1 1 196 23 23 ARG CB C 26.332 0.1 1 197 23 23 ARG N N 119.486 0.1 1 198 24 24 LYS H H 7.86 0.01 1 199 24 24 LYS HA H 4.14 0.01 1 200 24 24 LYS HB2 H 1.925 0.01 2 201 24 24 LYS HB3 H 1.925 0.01 2 202 24 24 LYS C C 175.633 0.1 1 203 24 24 LYS CA C 54.723 0.1 1 204 24 24 LYS CB C 28.61 0.1 1 205 24 24 LYS CG C 21.999 0.1 1 206 24 24 LYS N N 119.009 0.1 1 207 25 25 THR H H 7.867 0.01 1 208 25 25 THR HA H 4.005 0.01 1 209 25 25 THR HB H 4.191 0.01 1 210 25 25 THR HG2 H 1.223 0.01 1 211 25 25 THR C C 172.646 0.1 1 212 25 25 THR CA C 61.81 0.1 1 213 25 25 THR CB C 65.753 0.1 1 214 25 25 THR CG2 C 19.174 0.1 1 215 25 25 THR N N 112.776 0.1 1 216 26 26 ARG H H 7.765 0.01 1 217 26 26 ARG HA H 4.147 0.01 1 218 26 26 ARG HB2 H 1.906 0.01 2 219 26 26 ARG HB3 H 1.906 0.01 2 220 26 26 ARG C C 174.278 0.1 1 221 26 26 ARG CA C 54.347 0.1 1 222 26 26 ARG CB C 27.028 0.1 1 223 26 26 ARG CG C 24.631 0.1 1 224 26 26 ARG N N 119.996 0.1 1 225 27 27 GLU H H 7.764 0.01 1 226 27 27 GLU HA H 4.287 0.01 1 227 27 27 GLU HB2 H 1.971 0.01 2 228 27 27 GLU HB3 H 2.148 0.01 2 229 27 27 GLU HG2 H 2.342 0.01 2 230 27 27 GLU HG3 H 2.431 0.01 2 231 27 27 GLU C C 173.582 0.1 1 232 27 27 GLU CA C 53.364 0.1 1 233 27 27 GLU CB C 26.206 0.1 1 234 27 27 GLU CG C 33.235 0.1 1 235 27 27 GLU N N 118.067 0.1 1 236 28 28 SER H H 7.63 0.01 1 237 28 28 SER HA H 4.74 0.01 1 238 28 28 SER HB2 H 3.893 0.01 2 239 28 28 SER HB3 H 3.893 0.01 2 240 28 28 SER C C 170.481 0.1 1 241 28 28 SER CA C 53.132 0.1 1 242 28 28 SER CB C 60.624 0.1 1 243 28 28 SER N N 115.9 0.1 1 244 29 29 PRO HA H 4.536 0.01 1 245 29 29 PRO HD2 H 3.764 0.01 2 246 29 29 PRO HD3 H 3.909 0.01 2 247 29 29 PRO CA C 60.291 0.1 1 248 29 29 PRO CB C 29.447 0.1 1 249 29 29 PRO CD C 47.618 0.1 1 250 30 30 LEU H H 8.034 0.01 1 251 30 30 LEU HA H 4.209 0.01 1 252 30 30 LEU HB2 H 1.631 0.01 2 253 30 30 LEU HB3 H 1.631 0.01 2 254 30 30 LEU HD1 H 0.897 0.01 2 255 30 30 LEU HD2 H 0.897 0.01 2 256 30 30 LEU CA C 52.756 0.1 1 257 30 30 LEU CB C 38.924 0.1 1 258 30 30 LEU CG C 24.503 0.1 1 259 30 30 LEU CD1 C 22.448 0.1 2 260 30 30 LEU CD2 C 21.1 0.1 2 261 30 30 LEU N N 120.365 0.1 1 262 31 31 VAL H H 7.499 0.01 1 263 31 31 VAL HA H 4.233 0.01 1 264 31 31 VAL HB H 2.149 0.01 1 265 31 31 VAL HG1 H 0.941 0.01 2 266 31 31 VAL HG2 H 0.941 0.01 2 267 31 31 VAL C C 171.899 0.1 1 268 31 31 VAL CA C 57.587 0.1 1 269 31 31 VAL CB C 28.71 0.1 1 270 31 31 VAL CG1 C 18.596 0.1 2 271 31 31 VAL CG2 C 18.596 0.1 2 272 31 31 VAL N N 117.988 0.1 1 273 32 32 PRO HA H 4.537 0.01 1 274 32 32 PRO HD2 H 3.568 0.01 2 275 32 32 PRO HD3 H 3.899 0.01 2 276 32 32 PRO CA C 60.096 0.1 1 277 32 32 PRO CB C 28.21 0.1 1 278 33 33 ILE H H 7.982 0.01 1 279 33 33 ILE HA H 3.919 0.01 1 280 33 33 ILE HB H 1.879 0.01 1 281 33 33 ILE HG2 H 1.237 0.01 1 282 33 33 ILE HD1 H 0.905 0.01 1 283 33 33 ILE C C 173.025 0.1 1 284 33 33 ILE CA C 59.872 0.1 1 285 33 33 ILE CB C 34.495 0.1 1 286 33 33 ILE CG1 C 24.952 0.1 1 287 33 33 ILE CG2 C 15 0.1 1 288 33 33 ILE N N 121.507 0.1 1 289 34 34 GLY H H 8.54 0.01 1 290 34 34 GLY HA2 H 3.929 0.01 2 291 34 34 GLY HA3 H 3.929 0.01 2 292 34 34 GLY C C 172.987 0.1 1 293 34 34 GLY CA C 43.008 0.1 1 294 34 34 GLY N N 111.381 0.1 1 295 35 35 LEU H H 7.964 0.01 1 296 35 35 LEU HA H 4.249 0.01 1 297 35 35 LEU HB2 H 1.653 0.01 2 298 35 35 LEU HB3 H 1.653 0.01 2 299 35 35 LEU HG H 1.229 0.01 1 300 35 35 LEU HD1 H 0.897 0.01 2 301 35 35 LEU HD2 H 0.897 0.01 2 302 35 35 LEU C C 175.637 0.1 1 303 35 35 LEU CA C 54.232 0.1 1 304 35 35 LEU CB C 38.608 0.1 1 305 35 35 LEU CG C 24.336 0.1 1 306 35 35 LEU CD1 C 21.999 0.1 2 307 35 35 LEU CD2 C 21.999 0.1 2 308 35 35 LEU N N 122.626 0.1 1 309 36 36 GLY H H 8.521 0.01 1 310 36 36 GLY HA2 H 3.751 0.01 2 311 36 36 GLY HA3 H 3.751 0.01 2 312 36 36 GLY C C 172.647 0.1 1 313 36 36 GLY CA C 44.426 0.1 1 314 36 36 GLY N N 106.708 0.1 1 315 37 37 GLY H H 8.27 0.01 1 316 37 37 GLY HA2 H 3.964 0.01 2 317 37 37 GLY HA3 H 3.763 0.01 2 318 37 37 GLY C C 173.291 0.1 1 319 37 37 GLY CA C 44.136 0.1 1 320 37 37 GLY N N 108.586 0.1 1 321 38 38 CYS H H 7.836 0.01 1 322 38 38 CYS HA H 4.244 0.01 1 323 38 38 CYS HB2 H 3.763 0.01 2 324 38 38 CYS HB3 H 3.964 0.01 2 325 38 38 CYS C C 174.215 0.1 1 326 38 38 CYS CA C 59.236 0.1 1 327 38 38 CYS CB C 23.359 0.1 1 328 38 38 CYS N N 119.678 0.1 1 329 39 39 LEU H H 7.999 0.01 1 330 39 39 LEU HA H 4.113 0.01 1 331 39 39 LEU HB2 H 1.579 0.01 2 332 39 39 LEU HB3 H 1.579 0.01 2 333 39 39 LEU HG H 1.211 0.01 1 334 39 39 LEU HD1 H 0.869 0.01 2 335 39 39 LEU HD2 H 1.053 0.01 2 336 39 39 LEU C C 175.506 0.1 1 337 39 39 LEU CA C 54.868 0.1 1 338 39 39 LEU CB C 37.849 0.1 1 339 39 39 LEU CG C 24.375 0.1 1 340 39 39 LEU CD1 C 21.293 0.1 2 341 39 39 LEU CD2 C 20.329 0.1 2 342 39 39 LEU N N 120.798 0.1 1 343 40 40 VAL H H 7.803 0.01 1 344 40 40 VAL HA H 3.596 0.01 1 345 40 40 VAL HB H 2.228 0.01 1 346 40 40 VAL HG1 H 1.045 0.01 2 347 40 40 VAL HG2 H 1.045 0.01 2 348 40 40 VAL C C 174.544 0.1 1 349 40 40 VAL CA C 63.719 0.1 1 350 40 40 VAL CB C 27.914 0.1 1 351 40 40 VAL CG2 C 19.174 0.1 2 352 40 40 VAL N N 118.51 0.1 1 353 41 41 VAL H H 7.624 0.01 1 354 41 41 VAL HA H 3.692 0.01 1 355 41 41 VAL HB H 2.132 0.01 1 356 41 41 VAL HG1 H 1.053 0.01 2 357 41 41 VAL HG2 H 1.053 0.01 2 358 41 41 VAL C C 175.924 0.1 1 359 41 41 VAL CA C 63.459 0.1 1 360 41 41 VAL CB C 28.041 0.1 1 361 41 41 VAL CG1 C 20.265 0.1 2 362 41 41 VAL CG2 C 18.788 0.1 2 363 41 41 VAL N N 119.131 0.1 1 364 42 42 ALA H H 8.008 0.01 1 365 42 42 ALA HA H 4.105 0.01 1 366 42 42 ALA HB H 1.536 0.01 1 367 42 42 ALA C C 176.582 0.1 1 368 42 42 ALA CA C 52.265 0.1 1 369 42 42 ALA CB C 14.88 0.1 1 370 42 42 ALA N N 122.172 0.1 1 371 43 43 ALA H H 8.4 0.01 1 372 43 43 ALA HA H 3.991 0.01 1 373 43 43 ALA HB H 1.527 0.01 1 374 43 43 ALA C C 176.455 0.1 1 375 43 43 ALA CA C 52.293 0.1 1 376 43 43 ALA CB C 14.88 0.1 1 377 43 43 ALA N N 119.99 0.1 1 378 44 44 TYR H H 8.345 0.01 1 379 44 44 TYR HA H 4.219 0.01 1 380 44 44 TYR HB2 H 3.158 0.01 2 381 44 44 TYR HB3 H 3.228 0.01 2 382 44 44 TYR HD1 H 7.061 0.01 3 383 44 44 TYR HD2 H 7.061 0.01 3 384 44 44 TYR C C 175.177 0.1 1 385 44 44 TYR CA C 58.281 0.1 1 386 44 44 TYR CB C 34.622 0.1 1 387 44 44 TYR N N 118.221 0.1 1 388 45 45 ARG H H 8.275 0.01 1 389 45 45 ARG HA H 3.833 0.01 1 390 45 45 ARG HB2 H 1.965 0.01 2 391 45 45 ARG HB3 H 1.965 0.01 2 392 45 45 ARG C C 176.531 0.1 1 393 45 45 ARG CA C 56.43 0.1 1 394 45 45 ARG CB C 26.206 0.1 1 395 45 45 ARG CG C 25.53 0.1 1 396 45 45 ARG CD C 41.069 0.1 1 397 45 45 ARG N N 119.104 0.1 1 398 46 46 ILE H H 8.119 0.01 1 399 46 46 ILE HA H 3.701 0.01 1 400 46 46 ILE HB H 2.009 0.01 1 401 46 46 ILE HG12 H 1.544 0.01 2 402 46 46 ILE HG13 H 1.772 0.01 2 403 46 46 ILE HG2 H 1.194 0.01 1 404 46 46 ILE HD1 H 0.869 0.01 1 405 46 46 ILE C C 174.873 0.1 1 406 46 46 ILE CA C 61.434 0.1 1 407 46 46 ILE CB C 33.862 0.1 1 408 46 46 ILE CG1 C 24.567 0.1 1 409 46 46 ILE CG2 C 15 0.1 1 410 46 46 ILE N N 119.719 0.1 1 411 47 47 TYR H H 8.383 0.01 1 412 47 47 TYR HA H 3.982 0.01 1 413 47 47 TYR HB2 H 3.044 0.01 2 414 47 47 TYR HB3 H 3.193 0.01 2 415 47 47 TYR HD1 H 6.837 0.01 3 416 47 47 TYR HD2 H 6.837 0.01 3 417 47 47 TYR C C 175.544 0.1 1 418 47 47 TYR CA C 58.599 0.1 1 419 47 47 TYR CB C 34.875 0.1 1 420 47 47 TYR N N 121.419 0.1 1 421 48 48 ARG H H 8.074 0.01 1 422 48 48 ARG HA H 3.692 0.01 1 423 48 48 ARG HB2 H 1.737 0.01 2 424 48 48 ARG HB3 H 1.737 0.01 2 425 48 48 ARG C C 175.671 0.1 1 426 48 48 ARG CA C 54.955 0.1 1 427 48 48 ARG CB C 25.953 0.1 1 428 48 48 ARG CG C 24.31 0.1 1 429 48 48 ARG CD C 40.298 0.1 1 430 48 48 ARG N N 118.278 0.1 1 431 49 49 LEU H H 7.744 0.01 1 432 49 49 LEU HA H 4.148 0.01 1 433 49 49 LEU HB2 H 1.585 0.01 2 434 49 49 LEU HB3 H 1.585 0.01 2 435 49 49 LEU HD1 H 0.851 0.01 2 436 49 49 LEU HD2 H 0.851 0.01 2 437 49 49 LEU C C 175.772 0.1 1 438 49 49 LEU CA C 53.508 0.1 1 439 49 49 LEU CB C 38.481 0.1 1 440 49 49 LEU N N 120.35 0.1 1 441 50 50 ARG H H 7.686 0.01 1 442 50 50 ARG HA H 4.154 0.01 1 443 50 50 ARG HB2 H 1.758 0.01 2 444 50 50 ARG HB3 H 1.758 0.01 2 445 50 50 ARG C C 174.139 0.1 1 446 50 50 ARG CA C 54.058 0.1 1 447 50 50 ARG CB C 26.206 0.1 1 448 50 50 ARG CG C 24.246 0.1 1 449 50 50 ARG N N 117.99 0.1 1 450 51 51 SER H H 7.873 0.01 1 451 51 51 SER HA H 4.274 0.01 1 452 51 51 SER HB2 H 3.639 0.01 2 453 51 51 SER HB3 H 3.768 0.01 2 454 51 51 SER C C 172.392 0.1 1 455 51 51 SER CA C 56.112 0.1 1 456 51 51 SER CB C 60.075 0.1 1 457 51 51 SER N N 115.124 0.1 1 458 52 52 ARG H H 7.923 0.01 1 459 52 52 ARG HA H 4.276 0.01 1 460 52 52 ARG HB2 H 1.805 0.01 2 461 52 52 ARG HB3 H 1.907 0.01 2 462 52 52 ARG HG2 H 1.656 0.01 2 463 52 52 ARG HG3 H 1.656 0.01 2 464 52 52 ARG C C 174.316 0.1 1 465 52 52 ARG CA C 53.422 0.1 1 466 52 52 ARG CB C 26.332 0.1 1 467 52 52 ARG CG C 24.31 0.1 1 468 52 52 ARG N N 122.132 0.1 1 469 53 53 GLY H H 8.142 0.01 1 470 53 53 GLY HA2 H 3.942 0.01 2 471 53 53 GLY HA3 H 3.942 0.01 2 472 53 53 GLY C C 171.405 0.1 1 473 53 53 GLY CA C 42.459 0.1 1 474 53 53 GLY N N 108.907 0.1 1 475 54 54 SER H H 8.042 0.01 1 476 54 54 SER HA H 4.47 0.01 1 477 54 54 SER HB2 H 3.876 0.01 2 478 54 54 SER HB3 H 4.652 0.01 2 479 54 54 SER C C 172.367 0.1 1 480 54 54 SER CA C 55.504 0.1 1 481 54 54 SER CB C 60.537 0.1 1 482 54 54 SER N N 115.609 0.1 1 483 55 55 THR H H 8.123 0.01 1 484 55 55 THR HA H 4.244 0.01 1 485 55 55 THR HB H 4.481 0.01 1 486 55 55 THR HG2 H 1.199 0.01 1 487 55 55 THR C C 171.785 0.1 1 488 55 55 THR CA C 59.612 0.1 1 489 55 55 THR CB C 66.322 0.1 1 490 55 55 THR CG2 C 19.109 0.1 1 491 55 55 THR N N 117.148 0.1 1 492 56 56 LYS H H 8.184 0.01 1 493 56 56 LYS HA H 4.244 0.01 1 494 56 56 LYS HB2 H 1.776 0.01 2 495 56 56 LYS HB3 H 1.776 0.01 2 496 56 56 LYS HG2 H 1.42 0.01 2 497 56 56 LYS HG3 H 1.42 0.01 2 498 56 56 LYS C C 173.848 0.1 1 499 56 56 LYS CA C 53.566 0.1 1 500 56 56 LYS CB C 29.117 0.1 1 501 56 56 LYS CG C 22.191 0.1 1 502 56 56 LYS CD C 26.237 0.1 1 503 56 56 LYS N N 123.462 0.1 1 504 57 57 MET H H 8.153 0.01 1 505 57 57 MET HA H 4.425 0.01 1 506 57 57 MET HB2 H 2.003 0.01 2 507 57 57 MET HB3 H 2.003 0.01 2 508 57 57 MET HG2 H 2.514 0.01 2 509 57 57 MET HG3 H 2.514 0.01 2 510 57 57 MET C C 172.835 0.1 1 511 57 57 MET CA C 52.93 0.1 1 512 57 57 MET CB C 29.876 0.1 1 513 57 57 MET N N 121.145 0.1 1 514 58 58 SER H H 7.895 0.01 1 515 58 58 SER HA H 4.47 0.01 1 516 58 58 SER HB2 H 3.781 0.01 2 517 58 58 SER HB3 H 3.914 0.01 2 518 58 58 SER C C 171.62 0.1 1 519 58 58 SER CA C 55.041 0.1 1 520 58 58 SER CB C 60.653 0.1 1 521 58 58 SER N N 116.811 0.1 1 522 59 59 ILE H H 8.11 0.01 1 523 59 59 ILE HA H 3.99 0.01 1 524 59 59 ILE HB H 1.871 0.01 1 525 59 59 ILE HG12 H 1.474 0.01 2 526 59 59 ILE HG13 H 1.474 0.01 2 527 59 59 ILE HG2 H 1.181 0.01 1 528 59 59 ILE HD1 H 0.849 0.01 1 529 59 59 ILE C C 173.127 0.1 1 530 59 59 ILE CA C 58.542 0.1 1 531 59 59 ILE CB C 34.938 0.1 1 532 59 59 ILE CG1 C 25.402 0.1 1 533 59 59 ILE CG2 C 14.807 0.1 1 534 59 59 ILE N N 122.346 0.1 1 535 60 60 HIS H H 8.235 0.01 1 536 60 60 HIS HA H 4.014 0.01 1 537 60 60 HIS HB2 H 3.245 0.01 2 538 60 60 HIS HB3 H 3.245 0.01 2 539 60 60 HIS C C 172.443 0.1 1 540 60 60 HIS CA C 53.364 0.1 1 541 60 60 HIS CB C 25.51 0.1 1 542 60 60 HIS N N 121.006 0.1 1 543 61 61 LEU H H 8.045 0.01 1 544 61 61 LEU HA H 4.189 0.01 1 545 61 61 LEU HB2 H 1.708 0.01 2 546 61 61 LEU HB3 H 1.708 0.01 2 547 61 61 LEU HD1 H 0.861 0.01 2 548 61 61 LEU HD2 H 0.861 0.01 2 549 61 61 LEU CA C 53.19 0.1 1 550 61 61 LEU CB C 38.864 0.1 1 551 61 61 LEU CG C 24.888 0.1 1 552 61 61 LEU N N 120.472 0.1 1 553 62 62 ILE H H 7.555 0.01 1 554 62 62 ILE HA H 3.897 0.01 1 555 62 62 ILE HB H 1.883 0.01 1 556 62 62 ILE HG12 H 1.435 0.01 2 557 62 62 ILE HG13 H 1.435 0.01 2 558 62 62 ILE HG2 H 1.163 0.01 1 559 62 62 ILE HD1 H 0.822 0.01 1 560 62 62 ILE CA C 59.149 0.1 1 561 62 62 ILE CB C 34.432 0.1 1 562 62 62 ILE CG2 C 15.642 0.1 1 563 62 62 ILE N N 117.281 0.1 1 564 63 63 HIS H H 8.179 0.01 1 565 63 63 HIS HA H 4.637 0.01 1 566 63 63 HIS HB2 H 3.187 0.01 2 567 63 63 HIS HB3 H 3.43 0.01 2 568 63 63 HIS CA C 52.438 0.1 1 569 63 63 HIS CB C 25.13 0.1 1 570 63 63 HIS N N 119.488 0.1 1 571 64 64 THR H H 7.576 0.01 1 572 64 64 THR HA H 4.296 0.01 1 573 64 64 THR HB H 4.296 0.01 1 574 64 64 THR HG2 H 1.182 0.01 1 575 64 64 THR C C 175.063 0.1 1 576 64 64 THR CA C 58.802 0.1 1 577 64 64 THR CB C 67.588 0.1 1 578 64 64 THR CG2 C 18.853 0.1 1 579 64 64 THR N N 112.132 0.1 1 580 65 65 ARG H H 8.713 0.01 1 581 65 65 ARG HA H 4.296 0.01 1 582 65 65 ARG HB2 H 1.922 0.01 2 583 65 65 ARG HB3 H 1.922 0.01 2 584 65 65 ARG C C 175.633 0.1 1 585 65 65 ARG CA C 55.331 0.1 1 586 65 65 ARG CB C 26.143 0.1 1 587 65 65 ARG N N 123.493 0.1 1 588 66 66 VAL H H 7.987 0.01 1 589 66 66 VAL HA H 3.997 0.01 1 590 66 66 VAL HB H 2.146 0.01 1 591 66 66 VAL HG1 H 0.988 0.01 2 592 66 66 VAL HG2 H 0.988 0.01 2 593 66 66 VAL C C 174.215 0.1 1 594 66 66 VAL CA C 61.694 0.1 1 595 66 66 VAL CB C 28.041 0.1 1 596 66 66 VAL CG1 C 19.366 0.1 2 597 66 66 VAL CG2 C 19.366 0.1 2 598 66 66 VAL N N 117.974 0.1 1 599 67 67 ALA H H 7.645 0.01 1 600 67 67 ALA HA H 4 0.01 1 601 67 67 ALA HB H 1.445 0.01 1 602 67 67 ALA C C 175.367 0.1 1 603 67 67 ALA CA C 52.12 0.1 1 604 67 67 ALA CB C 14.753 0.1 1 605 67 67 ALA N N 123.016 0.1 1 606 68 68 ALA H H 7.931 0.01 1 607 68 68 ALA HA H 4.179 0.01 1 608 68 68 ALA HB H 1.481 0.01 1 609 68 68 ALA C C 178.354 0.1 1 610 68 68 ALA CA C 52.149 0.1 1 611 68 68 ALA CB C 14.753 0.1 1 612 68 68 ALA N N 120.682 0.1 1 613 69 69 GLN H H 8.213 0.01 1 614 69 69 GLN HA H 4.276 0.01 1 615 69 69 GLN HB2 H 2.118 0.01 2 616 69 69 GLN HB3 H 2.118 0.01 2 617 69 69 GLN HG2 H 2.404 0.01 2 618 69 69 GLN HG3 H 2.404 0.01 2 619 69 69 GLN C C 175.43 0.1 1 620 69 69 GLN CA C 55.273 0.1 1 621 69 69 GLN CB C 25.13 0.1 1 622 69 69 GLN CG C 31.117 0.1 1 623 69 69 GLN N N 119.129 0.1 1 624 70 70 ALA H H 8.397 0.01 1 625 70 70 ALA HA H 4 0.01 1 626 70 70 ALA HB H 1.454 0.01 1 627 70 70 ALA C C 176.734 0.1 1 628 70 70 ALA CA C 52.149 0.1 1 629 70 70 ALA CB C 14.753 0.1 1 630 70 70 ALA N N 122.065 0.1 1 631 71 71 CYS H H 8.169 0.01 1 632 71 71 CYS HA H 4.053 0.01 1 633 71 71 CYS HB2 H 3.973 0.01 2 634 71 71 CYS HB3 H 4.233 0.01 2 635 71 71 CYS C C 173.696 0.1 1 636 71 71 CYS CA C 60.451 0.1 1 637 71 71 CYS CB C 23.485 0.1 1 638 71 71 CYS N N 115.893 0.1 1 639 72 72 ALA H H 7.742 0.01 1 640 72 72 ALA HA H 4.26 0.01 1 641 72 72 ALA HB H 1.544 0.01 1 642 72 72 ALA C C 177.886 0.1 1 643 72 72 ALA CA C 52.033 0.1 1 644 72 72 ALA CB C 14.753 0.1 1 645 72 72 ALA N N 122.868 0.1 1 646 73 73 VAL H H 8.05 0.01 1 647 73 73 VAL HA H 3.776 0.01 1 648 73 73 VAL HB H 2.162 0.01 1 649 73 73 VAL C C 175.696 0.1 1 650 73 73 VAL CA C 62.649 0.1 1 651 73 73 VAL CB C 28.104 0.1 1 652 73 73 VAL CG1 C 19.495 0.1 2 653 73 73 VAL CG2 C 19.495 0.1 2 654 73 73 VAL N N 118.066 0.1 1 655 74 74 GLY H H 8.648 0.01 1 656 74 74 GLY HA2 H 3.686 0.01 2 657 74 74 GLY HA3 H 3.776 0.01 2 658 74 74 GLY C C 171.962 0.1 1 659 74 74 GLY CA C 44.57 0.1 1 660 74 74 GLY N N 109.146 0.1 1 661 75 75 ALA H H 8.213 0.01 1 662 75 75 ALA HA H 4.089 0.01 1 663 75 75 ALA HB H 1.535 0.01 1 664 75 75 ALA C C 178.253 0.1 1 665 75 75 ALA CA C 52.438 0.1 1 666 75 75 ALA CB C 14.69 0.1 1 667 75 75 ALA N N 123.035 0.1 1 668 76 76 ILE H H 7.523 0.01 1 669 76 76 ILE HA H 3.829 0.01 1 670 76 76 ILE HB H 2.046 0.01 1 671 76 76 ILE HG12 H 1.535 0.01 2 672 76 76 ILE HG13 H 1.795 0.01 2 673 76 76 ILE HG2 H 1.23 0.01 1 674 76 76 ILE HD1 H 0.926 0.01 1 675 76 76 ILE C C 176.506 0.1 1 676 76 76 ILE CA C 61.318 0.1 1 677 76 76 ILE CB C 34.368 0.1 1 678 76 76 ILE CG1 C 25.98 0.1 1 679 76 76 ILE CG2 C 14.936 0.1 1 680 76 76 ILE CD1 C 10.698 0.1 1 681 76 76 ILE N N 120.121 0.1 1 682 77 77 MET H H 8.239 0.01 1 683 77 77 MET HA H 4.116 0.01 1 684 77 77 MET HB2 H 2.216 0.01 2 685 77 77 MET HB3 H 2.216 0.01 2 686 77 77 MET HE H 2.046 0.01 1 687 77 77 MET C C 175.038 0.1 1 688 77 77 MET CA C 56.314 0.1 1 689 77 77 MET CB C 34.242 0.1 1 690 77 77 MET N N 120.468 0.1 1 691 78 78 LEU H H 8.571 0.01 1 692 78 78 LEU HA H 3.964 0.01 1 693 78 78 LEU HB2 H 1.598 0.01 2 694 78 78 LEU HB3 H 1.705 0.01 2 695 78 78 LEU HG H 1.23 0.01 1 696 78 78 LEU HD1 H 0.854 0.01 2 697 78 78 LEU HD2 H 0.854 0.01 2 698 78 78 LEU C C 176.202 0.1 1 699 78 78 LEU CA C 54.868 0.1 1 700 78 78 LEU CB C 37.785 0.1 1 701 78 78 LEU CG C 24.503 0.1 1 702 78 78 LEU CD1 C 21.742 0.1 2 703 78 78 LEU CD2 C 21.742 0.1 2 704 78 78 LEU N N 119.389 0.1 1 705 79 79 GLY H H 8.006 0.01 1 706 79 79 GLY HA2 H 3.91 0.01 2 707 79 79 GLY HA3 H 3.91 0.01 2 708 79 79 GLY C C 173.861 0.1 1 709 79 79 GLY CA C 44.252 0.1 1 710 79 79 GLY N N 105.857 0.1 1 711 80 80 ALA H H 7.971 0.01 1 712 80 80 ALA HA H 4.295 0.01 1 713 80 80 ALA HB H 1.58 0.01 1 714 80 80 ALA C C 177.544 0.1 1 715 80 80 ALA CA C 52.004 0.1 1 716 80 80 ALA CB C 14.69 0.1 1 717 80 80 ALA N N 125.631 0.1 1 718 81 81 VAL H H 8.206 0.01 1 719 81 81 VAL HA H 3.74 0.01 1 720 81 81 VAL HB H 2.279 0.01 1 721 81 81 VAL HG1 H 0.961 0.01 2 722 81 81 VAL HG2 H 1.096 0.01 2 723 81 81 VAL C C 174.974 0.1 1 724 81 81 VAL CA C 63.314 0.1 1 725 81 81 VAL CB C 27.788 0.1 1 726 81 81 VAL CG1 C 20.073 0.1 2 727 81 81 VAL CG2 C 19.302 0.1 2 728 81 81 VAL N N 118.858 0.1 1 729 82 82 TYR H H 8.614 0.01 1 730 82 82 TYR HA H 4.277 0.01 1 731 82 82 TYR HB2 H 3.193 0.01 2 732 82 82 TYR HB3 H 3.193 0.01 2 733 82 82 TYR HD1 H 7.06 0.01 3 734 82 82 TYR HD2 H 7.06 0.01 3 735 82 82 TYR C C 176.038 0.1 1 736 82 82 TYR CA C 58.802 0.1 1 737 82 82 TYR CB C 34.432 0.1 1 738 82 82 TYR N N 121.151 0.1 1 739 83 83 THR H H 8.361 0.01 1 740 83 83 THR HA H 4.34 0.01 1 741 83 83 THR HB H 3.838 0.01 1 742 83 83 THR HG2 H 1.248 0.01 1 743 83 83 THR CA C 63.98 0.1 1 744 83 83 THR CB C 65.437 0.1 1 745 83 83 THR CG2 C 18.93 0.1 1 746 83 83 THR N N 118.253 0.1 1 747 84 84 MET H H 8.053 0.01 1 748 84 84 MET HB2 H 2.046 0.01 2 749 84 84 MET HB3 H 2.046 0.01 2 750 84 84 MET C C 175.949 0.1 1 751 84 84 MET CA C 56.603 0.1 1 752 84 84 MET CB C 29.18 0.1 1 753 84 84 MET N N 121.616 0.1 1 754 85 85 TYR H H 8.543 0.01 1 755 85 85 TYR HA H 4.17 0.01 1 756 85 85 TYR HB2 H 3.014 0.01 2 757 85 85 TYR HB3 H 3.148 0.01 2 758 85 85 TYR HD1 H 6.86 0.01 3 759 85 85 TYR HD2 H 6.86 0.01 3 760 85 85 TYR C C 173.709 0.1 1 761 85 85 TYR CA C 58.484 0.1 1 762 85 85 TYR CB C 34.938 0.1 1 763 85 85 TYR N N 120.69 0.1 1 764 86 86 SER H H 8.422 0.01 1 765 86 86 SER HA H 3.802 0.01 1 766 86 86 SER HB2 H 3.802 0.01 2 767 86 86 SER HB3 H 3.802 0.01 2 768 86 86 SER C C 174.709 0.1 1 769 86 86 SER CA C 58.542 0.1 1 770 86 86 SER CB C 59.243 0.1 1 771 86 86 SER N N 115.536 0.1 1 772 87 87 ASP H H 8.295 0.01 1 773 87 87 ASP HA H 4.349 0.01 1 774 87 87 ASP HB2 H 2.637 0.01 2 775 87 87 ASP HB3 H 2.915 0.01 2 776 87 87 ASP C C 175.177 0.1 1 777 87 87 ASP CA C 53.769 0.1 1 778 87 87 ASP CB C 36.33 0.1 1 779 87 87 ASP N N 121.132 0.1 1 780 88 88 TYR H H 7.919 0.01 1 781 88 88 TYR HA H 4.116 0.01 1 782 88 88 TYR HB2 H 3.041 0.01 2 783 88 88 TYR HB3 H 3.148 0.01 2 784 88 88 TYR HD1 H 6.913 0.01 3 785 88 88 TYR HD2 H 6.913 0.01 3 786 88 88 TYR C C 174.772 0.1 1 787 88 88 TYR CA C 58.542 0.1 1 788 88 88 TYR CB C 35.128 0.1 1 789 88 88 TYR N N 122.43 0.1 1 790 89 89 VAL H H 8.121 0.01 1 791 89 89 VAL HA H 3.426 0.01 1 792 89 89 VAL HB H 1.92 0.01 1 793 89 89 VAL HG1 H 0.737 0.01 2 794 89 89 VAL HG2 H 0.737 0.01 2 795 89 89 VAL C C 176.101 0.1 1 796 89 89 VAL CA C 62.794 0.1 1 797 89 89 VAL CB C 27.851 0.1 1 798 89 89 VAL CG1 C 19.816 0.1 2 799 89 89 VAL CG2 C 18.981 0.1 2 800 89 89 VAL N N 118.321 0.1 1 801 90 90 LYS H H 7.708 0.01 1 802 90 90 LYS HA H 4.009 0.01 1 803 90 90 LYS HB2 H 1.813 0.01 2 804 90 90 LYS HB3 H 1.813 0.01 2 805 90 90 LYS C C 176.126 0.1 1 806 90 90 LYS CA C 55.851 0.1 1 807 90 90 LYS CB C 28.61 0.1 1 808 90 90 LYS CD C 26.686 0.1 1 809 90 90 LYS CE C 39.592 0.1 1 810 90 90 LYS N N 120.272 0.1 1 811 91 91 ARG H H 7.685 0.01 1 812 91 91 ARG HA H 4.028 0.01 1 813 91 91 ARG C C 175.544 0.1 1 814 91 91 ARG CA C 55.186 0.1 1 815 91 91 ARG CB C 26.269 0.1 1 816 91 91 ARG CG C 24.76 0.1 1 817 91 91 ARG CD C 40.748 0.1 1 818 91 91 ARG N N 119.904 0.1 1 819 92 92 MET H H 7.79 0.01 1 820 92 92 MET HA H 4.248 0.01 1 821 92 92 MET HB2 H 1.902 0.01 2 822 92 92 MET HB3 H 1.902 0.01 2 823 92 92 MET HE H 2.207 0.01 1 824 92 92 MET C C 174.81 0.1 1 825 92 92 MET CA C 53.508 0.1 1 826 92 92 MET CB C 26.016 0.1 1 827 92 92 MET N N 118.654 0.1 1 828 93 93 ALA H H 7.648 0.01 1 829 93 93 ALA HA H 4.211 0.01 1 830 93 93 ALA HB H 1.389 0.01 1 831 93 93 ALA C C 175.633 0.1 1 832 93 93 ALA CA C 49.922 0.1 1 833 93 93 ALA CB C 15.259 0.1 1 834 93 93 ALA N N 122.89 0.1 1 835 94 94 GLN H H 7.887 0.01 1 836 94 94 GLN HA H 4.199 0.01 1 837 94 94 GLN HB2 H 2.033 0.01 2 838 94 94 GLN HB3 H 2.033 0.01 2 839 94 94 GLN HG2 H 2.345 0.01 2 840 94 94 GLN HG3 H 2.345 0.01 2 841 94 94 GLN C C 173.676 0.1 1 842 94 94 GLN CA C 53.364 0.1 1 843 94 94 GLN CB C 25.89 0.1 1 844 94 94 GLN CG C 31.052 0.1 1 845 94 94 GLN N N 119.315 0.1 1 846 95 95 ASP H H 8.199 0.01 1 847 95 95 ASP HA H 4.56 0.01 1 848 95 95 ASP HB2 H 2.666 0.01 2 849 95 95 ASP HB3 H 2.666 0.01 2 850 95 95 ASP CA C 51.484 0.1 1 851 95 95 ASP CB C 37.722 0.1 1 852 95 95 ASP N N 121.546 0.1 1 853 96 96 ALA H H 8.062 0.01 1 854 96 96 ALA HA H 4.255 0.01 1 855 96 96 ALA HB H 1.374 0.01 1 856 96 96 ALA C C 175.645 0.1 1 857 96 96 ALA CA C 49.777 0.1 1 858 96 96 ALA CB C 15.576 0.1 1 859 96 96 ALA N N 125.033 0.1 1 860 97 97 GLY H H 8.196 0.01 1 861 97 97 GLY HA2 H 3.909 0.01 2 862 97 97 GLY HA3 H 3.909 0.01 2 863 97 97 GLY C C 171.418 0.1 1 864 97 97 GLY CA C 42.14 0.1 1 865 97 97 GLY N N 108.048 0.1 1 866 98 98 GLU H H 8.086 0.01 1 867 98 98 GLU HA H 4.265 0.01 1 868 98 98 GLU HB2 H 1.881 0.01 2 869 98 98 GLU HB3 H 1.881 0.01 2 870 98 98 GLU HG2 H 2.237 0.01 2 871 98 98 GLU HG3 H 2.237 0.01 2 872 98 98 GLU C C 172.987 0.1 1 873 98 98 GLU CA C 53.277 0.1 1 874 98 98 GLU CB C 26.396 0.1 1 875 98 98 GLU N N 121.445 0.1 1 876 99 99 LYS H H 7.846 0.01 1 877 99 99 LYS HA H 4.125 0.01 1 878 99 99 LYS HB2 H 1.665 0.01 2 879 99 99 LYS HB3 H 1.665 0.01 2 880 99 99 LYS C C 178.556 0.1 1 881 99 99 LYS CA C 54.405 0.1 1 882 99 99 LYS CB C 30.002 0.1 1 883 99 99 LYS CG C 21.87 0.1 1 884 99 99 LYS CE C 41.518 0.1 1 885 99 99 LYS N N 128.192 0.1 1 stop_ save_