data_15564 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; GFT NMR based resonance assignment of membrane proteins: application to subunit c of E. coli F1F0 ATP synthase in LPPG micelles ; _BMRB_accession_number 15564 _BMRB_flat_file_name bmr15564.str _Entry_type original _Submission_date 2007-11-26 _Accession_date 2007-11-26 _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 Zhang Qi . . 2 Atreya Hanudatta . . 3 Kamen Doug . . 4 Girvin Mark . . 5 Szypersk Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 443 "13C chemical shifts" 261 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2007-12-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'GFT projection NMR based resonance assignment of membrane proteins: application to subunit C of E. coli F(1)F (0) ATP synthase in LPPG micelles' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18273680 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Qi . . 2 Atreya Hanudatta S. . 3 Kamen Douglas E. . 4 Girvin Mark E. . 5 Szyperski Thomas . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 40 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 157 _Page_last 163 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'subunit c of E. coli F1F0 ATP synthas' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit c' $subunit_c_of_E._coli_F1F0_ATP_synthas 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_subunit_c_of_E._coli_F1F0_ATP_synthas _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common subunit_c_of_E._coli_F1F0_ATP_synthas _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MENLNMDLLYMAAAVMMGLA AIGAAIGIGILGGKFLEGAA RQPDLIPLLRTQFFIVMGLV NAIPMIAVGLGLYVMFAVA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ASN 4 LEU 5 ASN 6 MET 7 ASP 8 LEU 9 LEU 10 TYR 11 MET 12 ALA 13 ALA 14 ALA 15 VAL 16 MET 17 MET 18 GLY 19 LEU 20 ALA 21 ALA 22 ILE 23 GLY 24 ALA 25 ALA 26 ILE 27 GLY 28 ILE 29 GLY 30 ILE 31 LEU 32 GLY 33 GLY 34 LYS 35 PHE 36 LEU 37 GLU 38 GLY 39 ALA 40 ALA 41 ARG 42 GLN 43 PRO 44 ASP 45 LEU 46 ILE 47 PRO 48 LEU 49 LEU 50 ARG 51 THR 52 GLN 53 PHE 54 PHE 55 ILE 56 VAL 57 MET 58 GLY 59 LEU 60 VAL 61 ASN 62 ALA 63 ILE 64 PRO 65 MET 66 ILE 67 ALA 68 VAL 69 GLY 70 LEU 71 GLY 72 LEU 73 TYR 74 VAL 75 MET 76 PHE 77 ALA 78 VAL 79 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 10021 "subunit c" 100.00 79 98.73 100.00 2.02e-43 BMRB 4146 "F1Fo ATP Synthase Subunit c" 98.73 79 98.72 100.00 8.97e-43 BMRB 4151 "F1FO ATP Synthase Subunit c" 98.73 79 98.72 100.00 8.97e-43 PDB 1A91 "Subunit C Of The F1fo Atp Synthase Of Escherichia Coli; Nmr, 10 Structures" 100.00 79 98.73 100.00 2.02e-43 PDB 1ATY "Determination Of Local Protein Structure By Spin Label Difference 2d Nmr: The Region Neighboring Asp61 Of Subunit C Of The F1fo" 100.00 79 97.47 98.73 5.15e-43 PDB 1C0V "Subunit C Of The F1fo Atp Synthase Of Escherichia Coli; Nmr, 10 Structures" 100.00 79 98.73 100.00 2.02e-43 PDB 1C17 "A1c12 Subcomplex Of F1fo Atp Synthase" 100.00 79 98.73 100.00 2.02e-43 PDB 1C99 "Asp61 Deprotonated Form Of Subunit C Of The F1fo Atp Synthase Of Escherichia Coli" 100.00 79 98.73 100.00 2.02e-43 PDB 1L6T "Structure Of Ala24ASP61 TO ASP24ASN61 SUBSTITUTED SUBUNIT C Of Escherichia Coli Atp Synthase" 98.73 79 98.72 98.72 1.48e-42 PDB 1QO1 "Molecular Architecture Of The Rotary Motor In Atp Synthase From Yeast Mitochondria" 100.00 79 98.73 100.00 2.02e-43 PDB 4UTQ "A Structural Model Of The Active Ribosome-bound Membrane Protein Insertase Yidc" 100.00 79 98.73 100.00 2.02e-43 DBJ BAB38102 "membrane-bound ATP synthase subunit c AtpE [Escherichia coli O157:H7 str. Sakai]" 100.00 79 98.73 100.00 2.02e-43 DBJ BAE75684 "ATP synthase subunit C [Sodalis glossinidius str. 'morsitans']" 100.00 79 98.73 100.00 2.02e-43 DBJ BAE77551 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K12 substr. W3110]" 100.00 79 98.73 100.00 2.02e-43 DBJ BAG79551 "ATP synthase subunit C [Escherichia coli SE11]" 100.00 79 98.73 100.00 2.02e-43 DBJ BAH65925 "ATP synthase subunit C [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 79 98.73 100.00 2.02e-43 EMBL CAA23515 "unnamed protein product [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 EMBL CAA23522 "atpE [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 EMBL CAA23591 "unnamed protein product [Escherichia coli]" 100.00 79 97.47 98.73 2.28e-42 EMBL CAA24752 "unnamed protein product [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 EMBL CAA25777 "unnamed protein product [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 GB AAA23668 "dicyclohexylcarbodiimide-binding protein [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 GB AAA24732 "ATP synthase c subunit [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 GB AAA62089 "ATP synthase F0 subunit c; DCCD-binding protein [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 GB AAA83870 "integral membrane proton channel F0 subunit C [Escherichia coli]" 100.00 79 98.73 100.00 2.02e-43 GB AAC76760 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K-12 substr. MG1655]" 100.00 79 98.73 100.00 2.02e-43 PIR AI0953 "ATP synthase chain C [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 79 98.73 100.00 2.02e-43 REF NP_312706 "ATP synthase F0F1 subunit C [Escherichia coli O157:H7 str. Sakai]" 100.00 79 98.73 100.00 2.02e-43 REF NP_418193 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K-12 substr. MG1655]" 100.00 79 98.73 100.00 2.02e-43 REF NP_458073 "ATP synthase subunit C [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 79 98.73 100.00 2.02e-43 REF NP_462769 "F0F1 ATP synthase subunit C [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 79 98.73 100.00 2.02e-43 REF NP_709550 "ATP synthase F0F1 subunit C [Shigella flexneri 2a str. 301]" 100.00 79 98.73 100.00 2.02e-43 SP A1JTD2 "RecName: Full=ATP synthase subunit c; AltName: Full=ATP synthase F(0) sector subunit c; AltName: Full=F-type ATPase subunit c; " 100.00 79 97.47 100.00 3.41e-43 SP A4TSI8 "RecName: Full=ATP synthase subunit c; AltName: Full=ATP synthase F(0) sector subunit c; AltName: Full=F-type ATPase subunit c; " 100.00 79 98.73 100.00 2.02e-43 SP A4WGF0 "RecName: Full=ATP synthase subunit c; AltName: Full=ATP synthase F(0) sector subunit c; AltName: Full=F-type ATPase subunit c; " 100.00 79 98.73 100.00 2.02e-43 SP A6TG41 "RecName: Full=ATP synthase subunit c; AltName: Full=ATP synthase F(0) sector subunit c; AltName: Full=F-type ATPase subunit c; " 100.00 79 98.73 100.00 2.02e-43 SP A7FPE5 "RecName: Full=ATP synthase subunit c; AltName: Full=ATP synthase F(0) sector subunit c; AltName: Full=F-type ATPase subunit c; " 100.00 79 98.73 100.00 2.02e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $subunit_c_of_E._coli_F1F0_ATP_synthas 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $subunit_c_of_E._coli_F1F0_ATP_synthas 'recombinant technology' . Escherichia coli . 'pEt 17b' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $subunit_c_of_E._coli_F1F0_ATP_synthas 0.9 mM '[U-99% 13C; U-99% 15N]' K-PO_4 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _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_(3,2)D_HNNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '(3,2)D HNNCO' _Sample_label $sample_1 save_ save_(4,2)D_HACA(CO)NHN_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,2)D HACA(CO)NHN' _Sample_label $sample_1 save_ save_L-(4,3)D_HNNCabCa_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'L-(4,3)D HNNCabCa' _Sample_label $sample_1 save_ save_L-(4,3)D_HNN(CO)CabCa_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'L-(4,3)D HNN(CO)CabCa' _Sample_label $sample_1 save_ save_(4,3)D_HCCH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D HCCH' _Sample_label $sample_1 save_ save_3D_15N,13Calip,13Caro-resolved_[1H,1H]-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N,13Calip,13Caro-resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_(5,3)D_HN{N,CO}{CabCa}}_9 _Saveframe_category NMR_applied_experiment _Experiment_name '(5,3)D HN{N,CO}{CabCa}}' _Sample_label $sample_1 save_ save_(5,3)D_{CabCa}{CON}HN_10 _Saveframe_category NMR_applied_experiment _Experiment_name '(5,3)D {CabCa}{CON}HN' _Sample_label $sample_1 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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 320 . 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 4.66 internal indirect . . . 0.251449530 water H 1 protons ppm 4.66 internal direct . . . 1.000000000 water N 15 protons ppm 4.66 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '(3,2)D HNNCO' '(4,2)D HACA(CO)NHN' 'L-(4,3)D HNNCabCa' 'L-(4,3)D HNN(CO)CabCa' '(4,3)D HCCH' '3D 15N,13Calip,13Caro-resolved [1H,1H]-NOESY' '(5,3)D HN{N,CO}{CabCa}}' '(5,3)D {CabCa}{CON}HN' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit c' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.799 0.000 1 2 1 1 MET HA H 4.621 0.000 1 3 1 1 MET HB2 H 2.264 0.000 2 4 1 1 MET HB3 H 2.264 0.000 2 5 1 1 MET HG2 H 2.350 0.000 2 6 1 1 MET HG3 H 2.780 0.000 2 7 1 1 MET CA C 55.479 0.000 1 8 1 1 MET CB C 33.257 0.000 1 9 1 1 MET CG C 32.073 0.000 1 10 1 1 MET N N 129.736 0.000 1 11 2 2 GLU H H 9.049 0.000 1 12 2 2 GLU HA H 4.423 0.000 1 13 2 2 GLU HB2 H 2.197 0.000 2 14 2 2 GLU HB3 H 2.262 0.000 2 15 2 2 GLU HG2 H 2.479 0.000 2 16 2 2 GLU HG3 H 2.479 0.000 2 17 2 2 GLU CA C 58.072 0.000 1 18 2 2 GLU CB C 29.613 0.000 1 19 2 2 GLU CG C 36.179 0.000 1 20 2 2 GLU N N 120.375 0.000 1 21 3 3 ASN H H 8.265 0.000 1 22 3 3 ASN HA H 4.942 0.000 1 23 3 3 ASN HB2 H 3.120 0.000 2 24 3 3 ASN HB3 H 2.923 0.000 2 25 3 3 ASN HD21 H 7.754 0.000 2 26 3 3 ASN HD22 H 7.112 0.000 2 27 3 3 ASN CA C 53.651 0.000 1 28 3 3 ASN CB C 39.374 0.000 1 29 3 3 ASN N N 115.827 0.000 1 30 3 3 ASN ND2 N 113.075 0.000 1 31 4 4 LEU H H 7.846 0.000 1 32 4 4 LEU HA H 4.512 0.000 1 33 4 4 LEU HB2 H 1.944 0.000 2 34 4 4 LEU HB3 H 1.758 0.000 2 35 4 4 LEU HD1 H 1.152 0.000 2 36 4 4 LEU HD2 H 1.078 0.000 2 37 4 4 LEU HG H 1.475 0.000 1 38 4 4 LEU CA C 55.275 0.000 1 39 4 4 LEU CB C 42.444 0.000 1 40 4 4 LEU CD1 C 24.733 0.000 1 41 4 4 LEU CD2 C 24.103 0.000 1 42 4 4 LEU CG C 26.773 0.000 1 43 4 4 LEU N N 121.207 0.000 1 44 5 5 ASN H H 7.963 0.000 1 45 5 5 ASN HA H 4.955 0.000 1 46 5 5 ASN HB2 H 3.163 0.000 2 47 5 5 ASN HB3 H 3.163 0.000 2 48 5 5 ASN HD21 H 7.761 0.000 2 49 5 5 ASN HD22 H 7.124 0.000 2 50 5 5 ASN CA C 52.737 0.000 1 51 5 5 ASN CB C 39.129 0.000 1 52 5 5 ASN N N 120.224 0.000 1 53 5 5 ASN ND2 N 111.657 0.000 1 54 6 6 MET H H 8.713 0.000 1 55 6 6 MET HA H 4.521 0.000 1 56 6 6 MET HB2 H 2.264 0.000 2 57 6 6 MET HB3 H 2.264 0.000 2 58 6 6 MET HG2 H 2.909 0.000 2 59 6 6 MET HG3 H 2.792 0.000 2 60 6 6 MET CA C 56.729 0.000 1 61 6 6 MET CB C 32.107 0.000 1 62 6 6 MET CG C 32.599 0.000 1 63 6 6 MET N N 121.555 0.000 1 64 7 7 ASP H H 8.430 0.000 1 65 7 7 ASP HA H 4.725 0.000 1 66 7 7 ASP HB2 H 3.005 0.000 2 67 7 7 ASP HB3 H 2.944 0.000 2 68 7 7 ASP CA C 57.363 0.000 1 69 7 7 ASP CB C 40.132 0.000 1 70 7 7 ASP N N 120.122 0.000 1 71 8 8 LEU H H 8.103 0.000 1 72 8 8 LEU HA H 4.399 0.000 1 73 8 8 LEU HB2 H 2.064 0.000 2 74 8 8 LEU HB3 H 1.889 0.000 2 75 8 8 LEU HD1 H 1.237 0.014 2 76 8 8 LEU HD2 H 1.172 0.014 2 77 8 8 LEU HG H 1.479 0.000 1 78 8 8 LEU CA C 57.898 0.000 1 79 8 8 LEU CB C 42.182 0.000 1 80 8 8 LEU CD1 C 25.384 0.000 1 81 8 8 LEU CD2 C 24.885 0.000 1 82 8 8 LEU CG C 26.773 0.000 1 83 8 8 LEU N N 120.728 0.000 1 84 9 9 LEU H H 7.743 0.000 1 85 9 9 LEU HA H 4.248 0.000 1 86 9 9 LEU HB2 H 2.007 0.000 2 87 9 9 LEU HB3 H 1.863 0.000 2 88 9 9 LEU HD1 H 1.172 0.014 2 89 9 9 LEU HD2 H 1.066 0.000 2 90 9 9 LEU HG H 1.493 0.000 1 91 9 9 LEU CA C 58.161 0.000 1 92 9 9 LEU CB C 41.227 0.000 1 93 9 9 LEU CD1 C 24.473 0.000 1 94 9 9 LEU CD2 C 24.103 0.000 1 95 9 9 LEU CG C 26.773 0.000 1 96 9 9 LEU N N 118.886 0.000 1 97 10 10 TYR H H 8.240 0.000 1 98 10 10 TYR HA H 4.527 0.000 1 99 10 10 TYR HB2 H 3.420 0.000 2 100 10 10 TYR HB3 H 3.359 0.000 2 101 10 10 TYR HD1 H 7.358 0.000 1 102 10 10 TYR HD2 H 7.358 0.000 1 103 10 10 TYR HE1 H 7.003 0.000 1 104 10 10 TYR HE2 H 7.003 0.000 1 105 10 10 TYR CA C 60.768 0.000 1 106 10 10 TYR CB C 37.524 0.000 1 107 10 10 TYR CD1 C 131.602 0.000 1 108 10 10 TYR CE1 C 117.642 0.000 1 109 10 10 TYR N N 118.467 0.000 1 110 11 11 MET H H 8.236 0.000 1 111 11 11 MET HA H 4.434 0.000 1 112 11 11 MET HB2 H 2.423 0.000 2 113 11 11 MET HB3 H 2.558 0.000 2 114 11 11 MET HG2 H 2.795 0.014 2 115 11 11 MET HG3 H 3.013 0.000 2 116 11 11 MET CA C 58.830 0.000 1 117 11 11 MET CB C 32.638 0.000 1 118 11 11 MET CG C 32.465 0.000 1 119 11 11 MET N N 120.186 0.000 1 120 12 12 ALA H H 8.531 0.000 1 121 12 12 ALA HA H 4.222 0.000 1 122 12 12 ALA HB H 1.737 0.000 1 123 12 12 ALA CA C 55.308 0.000 1 124 12 12 ALA CB C 18.620 0.000 1 125 12 12 ALA N N 122.005 0.000 1 126 13 13 ALA H H 8.525 0.014 1 127 13 13 ALA HA H 4.188 0.000 1 128 13 13 ALA HB H 1.745 0.000 1 129 13 13 ALA CA C 55.315 0.000 1 130 13 13 ALA CB C 18.262 0.000 1 131 13 13 ALA N N 119.967 0.000 1 132 14 14 ALA H H 8.142 0.000 1 133 14 14 ALA HA H 4.340 0.000 1 134 14 14 ALA HB H 1.767 0.000 1 135 14 14 ALA CA C 55.373 0.000 1 136 14 14 ALA CB C 18.165 0.000 1 137 14 14 ALA N N 120.535 0.000 1 138 15 15 VAL H H 8.303 0.000 1 139 15 15 VAL HA H 3.988 0.000 1 140 15 15 VAL HB H 2.478 0.000 1 141 15 15 VAL HG1 H 1.356 0.000 2 142 15 15 VAL HG2 H 1.178 0.014 2 143 15 15 VAL CA C 66.093 0.000 1 144 15 15 VAL CB C 31.759 0.000 1 145 15 15 VAL CG1 C 23.150 0.000 1 146 15 15 VAL CG2 C 21.612 0.000 1 147 15 15 VAL N N 119.583 0.000 1 148 16 16 MET H H 8.487 0.000 1 149 16 16 MET HA H 4.415 0.000 1 150 16 16 MET HB2 H 2.312 0.000 2 151 16 16 MET HB3 H 2.452 0.000 2 152 16 16 MET HG2 H 2.873 0.000 2 153 16 16 MET HG3 H 2.798 0.000 2 154 16 16 MET CA C 58.922 0.000 1 155 16 16 MET CB C 32.520 0.000 1 156 16 16 MET CG C 33.045 0.000 1 157 16 16 MET N N 118.886 0.000 1 158 17 17 MET H H 8.698 0.000 1 159 17 17 MET HA H 4.441 0.000 1 160 17 17 MET HB2 H 2.308 0.014 2 161 17 17 MET HB3 H 2.308 0.014 2 162 17 17 MET HG2 H 2.454 0.014 2 163 17 17 MET HG3 H 2.335 0.014 2 164 17 17 MET CA C 58.738 0.000 1 165 17 17 MET CB C 32.568 0.000 1 166 17 17 MET CG C 32.073 0.000 1 167 17 17 MET N N 117.899 0.000 1 168 18 18 GLY H H 8.296 0.000 1 169 18 18 GLY HA2 H 4.118 0.000 2 170 18 18 GLY HA3 H 4.218 0.000 2 171 18 18 GLY CA C 47.197 0.000 1 172 18 18 GLY N N 106.740 0.000 1 173 19 19 LEU H H 8.433 0.000 1 174 19 19 LEU HA H 4.432 0.000 1 175 19 19 LEU HB2 H 2.217 0.000 2 176 19 19 LEU HB3 H 1.747 0.000 2 177 19 19 LEU HD1 H 1.132 0.000 2 178 19 19 LEU HD2 H 1.128 0.000 2 179 19 19 LEU HG H 2.156 0.000 1 180 19 19 LEU CA C 57.615 0.000 1 181 19 19 LEU CB C 42.093 0.000 1 182 19 19 LEU CD1 C 23.737 0.000 1 183 19 19 LEU CD2 C 23.732 0.000 1 184 19 19 LEU CG C 26.653 0.000 1 185 19 19 LEU N N 122.524 0.000 1 186 20 20 ALA H H 8.576 0.000 1 187 20 20 ALA HA H 4.222 0.000 1 188 20 20 ALA HB H 1.750 0.000 1 189 20 20 ALA CA C 55.466 0.000 1 190 20 20 ALA CB C 18.336 0.000 1 191 20 20 ALA N N 122.246 0.000 1 192 21 21 ALA H H 8.109 0.000 1 193 21 21 ALA HA H 4.377 0.000 1 194 21 21 ALA HB H 1.814 0.000 1 195 21 21 ALA CA C 55.160 0.000 1 196 21 21 ALA CB C 18.495 0.000 1 197 21 21 ALA N N 119.863 0.000 1 198 22 22 ILE H H 7.962 0.000 1 199 22 22 ILE HA H 4.141 0.000 1 200 22 22 ILE HB H 2.278 0.000 1 201 22 22 ILE HD1 H 1.122 0.000 1 202 22 22 ILE HG12 H 2.031 0.014 2 203 22 22 ILE HG13 H 1.479 0.000 2 204 22 22 ILE HG2 H 1.187 0.000 1 205 22 22 ILE CA C 64.229 0.000 1 206 22 22 ILE CB C 38.267 0.000 1 207 22 22 ILE CD1 C 13.533 0.000 1 208 22 22 ILE CG1 C 28.815 0.000 1 209 22 22 ILE CG2 C 17.686 0.000 1 210 22 22 ILE N N 119.522 0.000 1 211 23 23 GLY H H 8.790 0.000 1 212 23 23 GLY HA2 H 3.949 0.000 2 213 23 23 GLY HA3 H 3.861 0.000 2 214 23 23 GLY CA C 47.563 0.000 1 215 23 23 GLY N N 105.777 0.000 1 216 24 24 ALA H H 8.693 0.000 1 217 24 24 ALA HA H 4.340 0.000 1 218 24 24 ALA HB H 1.731 0.000 1 219 24 24 ALA CA C 55.142 0.000 1 220 24 24 ALA CB C 18.784 0.000 1 221 24 24 ALA N N 123.654 0.000 1 222 25 25 ALA H H 7.954 0.000 1 223 25 25 ALA HA H 4.360 0.014 1 224 25 25 ALA HB H 1.803 0.000 1 225 25 25 ALA CA C 54.869 0.000 1 226 25 25 ALA CB C 18.525 0.000 1 227 25 25 ALA N N 120.222 0.000 1 228 26 26 ILE H H 8.228 0.000 1 229 26 26 ILE HA H 4.233 0.000 1 230 26 26 ILE HB H 2.241 0.000 1 231 26 26 ILE HD1 H 1.086 0.000 1 232 26 26 ILE HG12 H 1.988 0.000 2 233 26 26 ILE HG13 H 1.504 0.000 2 234 26 26 ILE HG2 H 1.165 0.000 1 235 26 26 ILE CA C 63.416 0.000 1 236 26 26 ILE CB C 38.215 0.000 1 237 26 26 ILE CD1 C 13.413 0.000 1 238 26 26 ILE CG1 C 28.572 0.000 1 239 26 26 ILE CG2 C 17.573 0.000 1 240 26 26 ILE N N 116.735 0.000 1 241 27 27 GLY H H 8.484 0.014 1 242 27 27 GLY HA2 H 4.028 0.000 2 243 27 27 GLY HA3 H 4.137 0.014 2 244 27 27 GLY CA C 47.196 0.000 1 245 27 27 GLY N N 106.353 0.000 1 246 28 28 ILE H H 8.611 0.000 1 247 28 28 ILE HA H 4.098 0.000 1 248 28 28 ILE HB H 2.159 0.000 1 249 28 28 ILE HD1 H 1.095 0.000 1 250 28 28 ILE HG12 H 1.478 0.000 2 251 28 28 ILE HG13 H 1.905 0.000 2 252 28 28 ILE HG2 H 1.176 0.000 1 253 28 28 ILE CA C 64.202 0.000 1 254 28 28 ILE CB C 38.027 0.000 1 255 28 28 ILE CD1 C 13.413 0.000 1 256 28 28 ILE CG1 C 29.095 0.000 1 257 28 28 ILE CG2 C 17.886 0.000 1 258 28 28 ILE N N 120.694 0.000 1 259 29 29 GLY H H 8.428 0.000 1 260 29 29 GLY HA2 H 4.117 0.000 2 261 29 29 GLY HA3 H 4.117 0.000 2 262 29 29 GLY CA C 47.191 0.000 1 263 29 29 GLY N N 107.924 0.000 1 264 30 30 ILE H H 8.056 0.000 1 265 30 30 ILE HA H 4.252 0.000 1 266 30 30 ILE HB H 2.217 0.000 1 267 30 30 ILE HD1 H 1.116 0.000 1 268 30 30 ILE HG12 H 1.474 0.014 2 269 30 30 ILE HG13 H 1.940 0.000 2 270 30 30 ILE HG2 H 1.168 0.000 1 271 30 30 ILE CA C 63.571 0.000 1 272 30 30 ILE CB C 38.320 0.000 1 273 30 30 ILE CD1 C 13.413 0.000 1 274 30 30 ILE CG1 C 27.653 0.000 1 275 30 30 ILE CG2 C 17.722 0.000 1 276 30 30 ILE N N 121.222 0.000 1 277 31 31 LEU H H 8.188 0.014 1 278 31 31 LEU HA H 4.395 0.000 1 279 31 31 LEU HB2 H 2.071 0.000 2 280 31 31 LEU HB3 H 1.823 0.000 2 281 31 31 LEU HD1 H 1.189 0.000 2 282 31 31 LEU HD2 H 1.116 0.000 2 283 31 31 LEU HG H 1.489 0.000 1 284 31 31 LEU CA C 57.297 0.000 1 285 31 31 LEU CB C 42.182 0.000 1 286 31 31 LEU CD1 C 25.716 0.000 1 287 31 31 LEU CD2 C 23.675 0.000 1 288 31 31 LEU CG C 27.235 0.000 1 289 31 31 LEU N N 119.892 0.000 1 290 32 32 GLY H H 8.527 0.000 1 291 32 32 GLY HA2 H 4.161 0.000 2 292 32 32 GLY HA3 H 4.161 0.000 2 293 32 32 GLY CA C 47.022 0.000 1 294 32 32 GLY N N 104.255 0.000 1 295 33 33 GLY H H 8.311 0.000 1 296 33 33 GLY HA2 H 4.161 0.000 2 297 33 33 GLY HA3 H 4.243 0.000 2 298 33 33 GLY CA C 47.054 0.000 1 299 33 33 GLY N N 106.788 0.000 1 300 34 34 LYS H H 8.258 0.000 1 301 34 34 LYS HA H 4.434 0.000 1 302 34 34 LYS HB2 H 1.991 0.000 2 303 34 34 LYS HB3 H 2.108 0.000 2 304 34 34 LYS HD2 H 1.866 0.014 2 305 34 34 LYS HD3 H 1.866 0.014 2 306 34 34 LYS HE2 H 3.176 0.000 2 307 34 34 LYS HE3 H 3.176 0.000 2 308 34 34 LYS HG2 H 1.676 0.000 2 309 34 34 LYS HG3 H 1.676 0.000 2 310 34 34 LYS CA C 58.233 0.000 1 311 34 34 LYS CB C 32.242 0.000 1 312 34 34 LYS CD C 28.783 0.000 1 313 34 34 LYS CE C 42.110 0.000 1 314 34 34 LYS CG C 24.913 0.000 1 315 34 34 LYS N N 120.914 0.000 1 316 35 35 PHE H H 8.315 0.000 1 317 35 35 PHE HA H 4.634 0.000 1 318 35 35 PHE HB2 H 3.417 0.014 2 319 35 35 PHE HB3 H 3.417 0.014 2 320 35 35 PHE HD1 H 7.442 0.000 1 321 35 35 PHE HD2 H 7.442 0.000 1 322 35 35 PHE HE1 H 7.442 0.000 1 323 35 35 PHE HE2 H 7.442 0.000 1 324 35 35 PHE HZ H 6.934 0.014 1 325 35 35 PHE CA C 60.551 0.000 1 326 35 35 PHE CB C 39.240 0.000 1 327 35 35 PHE CD1 C 131.125 0.000 1 328 35 35 PHE CE1 C 131.125 0.000 1 329 35 35 PHE CZ C 129.113 0.000 1 330 35 35 PHE N N 119.398 0.000 1 331 36 36 LEU H H 8.233 0.000 1 332 36 36 LEU HA H 4.284 0.000 1 333 36 36 LEU HB2 H 2.073 0.000 2 334 36 36 LEU HB3 H 1.875 0.000 2 335 36 36 LEU HD1 H 1.126 0.000 2 336 36 36 LEU HD2 H 1.160 0.000 2 337 36 36 LEU HG H 1.943 0.000 1 338 36 36 LEU CA C 57.242 0.000 1 339 36 36 LEU CB C 41.976 0.000 1 340 36 36 LEU CD1 C 23.732 0.000 1 341 36 36 LEU CD2 C 24.831 0.000 1 342 36 36 LEU CG C 28.023 0.000 1 343 36 36 LEU N N 119.434 0.000 1 344 37 37 GLU H H 8.186 0.000 1 345 37 37 GLU HA H 4.284 0.000 1 346 37 37 GLU HB2 H 2.309 0.000 2 347 37 37 GLU HB3 H 2.280 0.000 2 348 37 37 GLU HG2 H 2.582 0.000 2 349 37 37 GLU HG3 H 2.461 0.000 2 350 37 37 GLU CA C 58.896 0.000 1 351 37 37 GLU CB C 29.839 0.000 1 352 37 37 GLU CG C 36.343 0.000 1 353 37 37 GLU N N 119.295 0.000 1 354 38 38 GLY H H 8.246 0.000 1 355 38 38 GLY HA3 H 4.107 0.000 2 356 38 38 GLY CA C 46.639 0.000 1 357 38 38 GLY N N 105.392 0.000 1 358 39 39 ALA H H 8.293 0.000 1 359 39 39 ALA HA H 4.301 0.000 1 360 39 39 ALA HB H 1.535 0.000 1 361 39 39 ALA CA C 54.118 0.000 1 362 39 39 ALA CB C 18.829 0.000 1 363 39 39 ALA N N 124.928 0.000 1 364 40 40 ALA H H 8.032 0.000 1 365 40 40 ALA HA H 4.396 0.000 1 366 40 40 ALA HB H 1.660 0.000 1 367 40 40 ALA CA C 53.530 0.000 1 368 40 40 ALA CB C 19.238 0.000 1 369 40 40 ALA N N 118.432 0.000 1 370 41 41 ARG H H 7.731 0.000 1 371 41 41 ARG HA H 4.570 0.000 1 372 41 41 ARG HB2 H 2.219 0.000 2 373 41 41 ARG HB3 H 2.080 0.000 2 374 41 41 ARG HD2 H 3.448 0.000 2 375 41 41 ARG HD3 H 3.448 0.000 2 376 41 41 ARG HG2 H 1.985 0.000 2 377 41 41 ARG HG3 H 1.907 0.000 2 378 41 41 ARG CA C 55.890 0.000 1 379 41 41 ARG CB C 30.909 0.000 1 380 41 41 ARG CD C 43.608 0.000 1 381 41 41 ARG CG C 27.718 0.000 1 382 41 41 ARG N N 115.470 0.000 1 383 42 42 GLN H H 7.930 0.000 1 384 42 42 GLN HA H 4.872 0.000 1 385 42 42 GLN HB2 H 2.431 0.000 2 386 42 42 GLN HB3 H 2.245 0.000 2 387 42 42 GLN HE21 H 7.661 0.000 2 388 42 42 GLN HE22 H 6.895 0.000 2 389 42 42 GLN HG2 H 2.540 0.000 2 390 42 42 GLN HG3 H 2.657 0.000 2 391 42 42 GLN CA C 54.111 0.000 1 392 42 42 GLN CB C 28.543 0.000 1 393 42 42 GLN CG C 33.513 0.000 1 394 42 42 GLN N N 121.052 0.000 1 395 42 42 GLN NE2 N 109.826 0.000 1 396 43 43 PRO HA H 4.641 0.000 1 397 43 43 PRO HB2 H 2.161 0.014 2 398 43 43 PRO HB3 H 2.542 0.000 2 399 43 43 PRO HD2 H 3.961 0.000 2 400 43 43 PRO HD3 H 3.961 0.000 2 401 43 43 PRO HG2 H 2.241 0.000 2 402 43 43 PRO HG3 H 2.241 0.000 2 403 43 43 PRO CA C 64.560 0.000 1 404 43 43 PRO CB C 31.866 0.000 1 405 43 43 PRO CD C 50.674 0.000 1 406 43 43 PRO CG C 27.545 0.000 1 407 44 44 ASP H H 8.587 0.000 1 408 44 44 ASP HA H 4.855 0.000 1 409 44 44 ASP HB2 H 3.022 0.000 2 410 44 44 ASP HB3 H 2.879 0.000 2 411 44 44 ASP CA C 55.006 0.000 1 412 44 44 ASP CB C 40.411 0.000 1 413 44 44 ASP N N 117.765 0.000 1 414 45 45 LEU H H 8.031 0.000 1 415 45 45 LEU HA H 4.379 0.000 1 416 45 45 LEU HB2 H 1.990 0.000 2 417 45 45 LEU HB3 H 1.937 0.000 2 418 45 45 LEU HD1 H 1.144 0.000 2 419 45 45 LEU HD2 H 1.171 0.000 2 420 45 45 LEU HG H 1.487 0.014 1 421 45 45 LEU CB C 42.873 0.000 1 422 45 45 LEU CD1 C 25.856 0.000 1 423 45 45 LEU CD2 C 24.833 0.000 1 424 45 45 LEU CG C 26.371 0.000 1 425 45 45 LEU N N 121.604 0.000 1 426 46 46 ILE H H 8.597 0.000 1 427 46 46 ILE HA H 4.121 0.000 1 428 46 46 ILE HB H 2.202 0.014 1 429 46 46 ILE HD1 H 1.116 0.014 1 430 46 46 ILE HG12 H 1.505 0.000 2 431 46 46 ILE HG13 H 1.505 0.000 2 432 46 46 ILE HG2 H 1.121 0.014 1 433 46 46 ILE CA C 62.037 0.000 1 434 46 46 ILE CB C 34.304 0.000 1 435 46 46 ILE CD1 C 12.051 0.000 1 436 46 46 ILE CG1 C 27.653 0.000 1 437 46 46 ILE CG2 C 17.736 0.000 1 438 46 46 ILE N N 117.823 0.000 1 439 47 47 PRO HA H 4.460 0.001 1 440 47 47 PRO HB2 H 2.112 0.014 2 441 47 47 PRO HB3 H 2.588 0.014 2 442 47 47 PRO HD2 H 3.908 0.014 2 443 47 47 PRO HD3 H 3.824 0.014 2 444 47 47 PRO HG2 H 2.196 0.000 2 445 47 47 PRO HG3 H 2.419 0.000 2 446 47 47 PRO CA C 66.117 0.000 1 447 47 47 PRO CB C 31.091 0.000 1 448 47 47 PRO CD C 50.272 0.000 1 449 47 47 PRO CG C 28.498 0.000 1 450 48 48 LEU H H 7.607 0.000 1 451 48 48 LEU HA H 4.463 0.000 1 452 48 48 LEU HB2 H 2.108 0.000 2 453 48 48 LEU HB3 H 2.073 0.000 2 454 48 48 LEU HD1 H 1.181 0.000 2 455 48 48 LEU HD2 H 1.133 0.000 2 456 48 48 LEU HG H 1.934 0.000 1 457 48 48 LEU CA C 58.416 0.000 1 458 48 48 LEU CB C 42.048 0.000 1 459 48 48 LEU CD1 C 24.903 0.000 1 460 48 48 LEU CD2 C 24.903 0.000 1 461 48 48 LEU CG C 27.548 0.000 1 462 48 48 LEU N N 118.745 0.000 1 463 49 49 LEU H H 8.531 0.000 1 464 49 49 LEU HA H 4.255 0.000 1 465 49 49 LEU HB2 H 2.198 0.014 2 466 49 49 LEU HB3 H 1.736 0.000 2 467 49 49 LEU HD1 H 1.169 0.000 2 468 49 49 LEU HD2 H 1.088 0.014 2 469 49 49 LEU HG H 2.077 0.014 1 470 49 49 LEU CA C 58.256 0.000 1 471 49 49 LEU CB C 42.124 0.000 1 472 49 49 LEU CD1 C 23.665 0.000 1 473 49 49 LEU CD2 C 23.774 0.000 1 474 49 49 LEU CG C 26.773 0.000 1 475 49 49 LEU N N 120.586 0.000 1 476 50 50 ARG H H 8.706 0.000 1 477 50 50 ARG HA H 4.090 0.000 1 478 50 50 ARG HB2 H 2.263 0.000 2 479 50 50 ARG HB3 H 2.089 0.000 2 480 50 50 ARG HD2 H 3.440 0.014 2 481 50 50 ARG HD3 H 3.440 0.014 2 482 50 50 ARG HG2 H 1.867 0.000 2 483 50 50 ARG HG3 H 1.962 0.000 2 484 50 50 ARG CA C 60.244 0.000 1 485 50 50 ARG CB C 30.711 0.000 1 486 50 50 ARG CD C 43.608 0.000 1 487 50 50 ARG CG C 28.164 0.000 1 488 50 50 ARG N N 118.267 0.000 1 489 51 51 THR H H 8.220 0.000 1 490 51 51 THR HA H 4.367 0.000 1 491 51 51 THR HB H 4.668 0.000 1 492 51 51 THR HG2 H 1.585 0.000 1 493 51 51 THR CA C 66.584 0.000 1 494 51 51 THR CB C 69.418 0.000 1 495 51 51 THR CG2 C 21.768 0.000 1 496 51 51 THR N N 113.041 0.000 1 497 52 52 GLN H H 8.311 0.000 1 498 52 52 GLN HA H 4.501 0.014 1 499 52 52 GLN HB2 H 2.459 0.014 2 500 52 52 GLN HB3 H 2.314 0.000 2 501 52 52 GLN HE21 H 6.692 0.000 2 502 52 52 GLN HE22 H 6.901 0.000 2 503 52 52 GLN HG2 H 2.847 0.000 2 504 52 52 GLN HG3 H 2.485 0.000 2 505 52 52 GLN CA C 57.703 0.000 1 506 52 52 GLN CB C 28.097 0.000 1 507 52 52 GLN CG C 33.513 0.000 1 508 52 52 GLN N N 119.238 0.000 1 509 52 52 GLN NE2 N 106.334 0.000 1 510 53 53 PHE H H 8.626 0.000 1 511 53 53 PHE HA H 4.322 0.000 1 512 53 53 PHE HB2 H 3.385 0.000 2 513 53 53 PHE HB3 H 3.385 0.000 2 514 53 53 PHE HD1 H 7.005 0.000 1 515 53 53 PHE HD2 H 7.005 0.000 1 516 53 53 PHE HE1 H 7.275 0.014 1 517 53 53 PHE HE2 H 7.275 0.014 1 518 53 53 PHE HZ H 6.934 0.014 1 519 53 53 PHE CA C 61.488 0.000 1 520 53 53 PHE CB C 39.182 0.000 1 521 53 53 PHE CD1 C 130.724 0.000 1 522 53 53 PHE CE1 C 130.483 0.000 1 523 53 53 PHE CZ C 129.113 0.000 1 524 53 53 PHE N N 120.500 0.000 1 525 54 54 PHE H H 8.150 0.014 1 526 54 54 PHE HA H 4.384 0.000 1 527 54 54 PHE HB2 H 3.437 0.000 2 528 54 54 PHE HB3 H 3.494 0.000 2 529 54 54 PHE HD1 H 7.659 0.000 1 530 54 54 PHE HD2 H 7.659 0.000 1 531 54 54 PHE HE1 H 7.644 0.014 1 532 54 54 PHE HE2 H 7.644 0.014 1 533 54 54 PHE HZ H 6.934 0.014 1 534 54 54 PHE CA C 61.526 0.000 1 535 54 54 PHE CB C 38.265 0.000 1 536 54 54 PHE CD1 C 131.114 0.000 1 537 54 54 PHE CE1 C 130.483 0.000 1 538 54 54 PHE CZ C 129.113 0.000 1 539 54 54 PHE N N 116.452 0.000 1 540 55 55 ILE H H 7.956 0.000 1 541 55 55 ILE HA H 4.031 0.000 1 542 55 55 ILE HB H 2.297 0.000 1 543 55 55 ILE HD1 H 1.104 0.000 1 544 55 55 ILE HG12 H 1.389 0.014 2 545 55 55 ILE HG13 H 1.949 0.000 2 546 55 55 ILE HG2 H 1.125 0.000 1 547 55 55 ILE CA C 64.810 0.000 1 548 55 55 ILE CB C 38.037 0.000 1 549 55 55 ILE CD1 C 13.413 0.000 1 550 55 55 ILE CG1 C 28.980 0.000 1 551 55 55 ILE CG2 C 17.125 0.000 1 552 55 55 ILE N N 122.654 0.000 1 553 56 56 VAL H H 8.168 0.000 1 554 56 56 VAL HA H 3.844 0.000 1 555 56 56 VAL HB H 2.336 0.000 1 556 56 56 VAL HG1 H 1.246 0.000 2 557 56 56 VAL HG2 H 1.112 0.000 2 558 56 56 VAL CA C 66.422 0.000 1 559 56 56 VAL CB C 31.269 0.000 1 560 56 56 VAL CG1 C 23.118 0.000 1 561 56 56 VAL CG2 C 21.701 0.000 1 562 56 56 VAL N N 119.993 0.000 1 563 57 57 MET H H 8.285 0.000 1 564 57 57 MET HA H 4.381 0.014 1 565 57 57 MET HB2 H 2.278 0.000 2 566 57 57 MET HB3 H 2.109 0.000 2 567 57 57 MET HG2 H 2.463 0.014 2 568 57 57 MET HG3 H 2.463 0.014 2 569 57 57 MET CA C 57.666 0.000 1 570 57 57 MET CB C 31.730 0.000 1 571 57 57 MET CG C 32.073 0.000 1 572 57 57 MET N N 117.899 0.000 1 573 58 58 GLY H H 7.972 0.000 1 574 58 58 GLY HA2 H 4.214 0.000 2 575 58 58 GLY HA3 H 4.118 0.000 2 576 58 58 GLY CA C 46.833 0.000 1 577 58 58 GLY N N 104.203 0.000 1 578 59 59 LEU H H 7.943 0.000 1 579 59 59 LEU HA H 4.513 0.000 1 580 59 59 LEU HB2 H 2.192 0.000 2 581 59 59 LEU HB3 H 1.832 0.000 2 582 59 59 LEU HD1 H 1.113 0.000 2 583 59 59 LEU HD2 H 1.130 0.000 2 584 59 59 LEU HG H 2.109 0.000 1 585 59 59 LEU CA C 57.113 0.000 1 586 59 59 LEU CB C 42.385 0.000 1 587 59 59 LEU CD1 C 23.813 0.000 1 588 59 59 LEU CD2 C 23.744 0.000 1 589 59 59 LEU CG C 26.773 0.000 1 590 59 59 LEU N N 122.085 0.000 1 591 60 60 VAL H H 7.987 0.000 1 592 60 60 VAL HA H 4.003 0.000 1 593 60 60 VAL HB H 2.469 0.000 1 594 60 60 VAL HG1 H 1.282 0.000 2 595 60 60 VAL HG2 H 1.203 0.000 2 596 60 60 VAL CA C 65.114 0.000 1 597 60 60 VAL CB C 31.836 0.000 1 598 60 60 VAL CG1 C 21.701 0.000 1 599 60 60 VAL CG2 C 21.368 0.000 1 600 60 60 VAL N N 115.792 0.000 1 601 61 61 ASN H H 8.060 0.000 1 602 61 61 ASN HA H 4.788 0.000 1 603 61 61 ASN HB2 H 3.072 0.000 2 604 61 61 ASN HB3 H 3.072 0.000 2 605 61 61 ASN HD21 H 7.692 0.000 2 606 61 61 ASN HD22 H 6.951 0.000 2 607 61 61 ASN CA C 54.922 0.000 1 608 61 61 ASN CB C 38.995 0.000 1 609 61 61 ASN N N 115.983 0.000 1 610 61 61 ASN ND2 N 110.713 0.000 1 611 62 62 ALA H H 7.982 0.000 1 612 62 62 ALA HA H 4.650 0.000 1 613 62 62 ALA HB H 1.747 0.000 1 614 62 62 ALA CA C 52.812 0.000 1 615 62 62 ALA CB C 19.968 0.000 1 616 63 63 ILE H H 7.943 0.000 1 617 63 63 ILE HA H 4.301 0.000 1 618 63 63 ILE HB H 2.396 0.000 1 619 63 63 ILE HD1 H 1.132 0.000 1 620 63 63 ILE HG12 H 2.078 0.000 2 621 63 63 ILE HG13 H 1.477 0.000 2 622 63 63 ILE HG2 H 1.167 0.000 1 623 63 63 ILE CA C 63.750 0.000 1 624 63 63 ILE CB C 37.012 0.000 1 625 63 63 ILE CD1 C 13.413 0.000 1 626 63 63 ILE CG1 C 28.944 0.000 1 627 63 63 ILE CG2 C 17.811 0.000 1 628 63 63 ILE N N 118.830 0.000 1 629 64 64 PRO HA H 4.631 0.000 1 630 64 64 PRO HB2 H 2.146 0.014 2 631 64 64 PRO HB3 H 2.201 0.014 2 632 64 64 PRO HD2 H 4.044 0.000 2 633 64 64 PRO HD3 H 3.926 0.000 2 634 64 64 PRO HG2 H 2.166 0.014 2 635 64 64 PRO HG3 H 2.407 0.014 2 636 64 64 PRO CA C 65.326 0.000 1 637 64 64 PRO CB C 32.160 0.000 1 638 64 64 PRO CD C 50.165 0.000 1 639 64 64 PRO CG C 28.427 0.000 1 640 65 65 MET H H 8.017 0.000 1 641 65 65 MET HA H 4.444 0.000 1 642 65 65 MET HB2 H 2.364 0.000 2 643 65 65 MET HB3 H 2.263 0.000 2 644 65 65 MET HG2 H 2.919 0.000 2 645 65 65 MET HG3 H 2.832 0.000 2 646 65 65 MET CA C 58.386 0.000 1 647 65 65 MET CB C 32.733 0.000 1 648 65 65 MET CG C 32.666 0.000 1 649 65 65 MET N N 116.632 0.000 1 650 66 66 ILE H H 8.270 0.000 1 651 66 66 ILE HA H 4.081 0.000 1 652 66 66 ILE HB H 2.241 0.000 1 653 66 66 ILE HD1 H 1.110 0.000 1 654 66 66 ILE HG12 H 1.932 0.000 2 655 66 66 ILE HG13 H 1.448 0.000 2 656 66 66 ILE HG2 H 1.158 0.000 1 657 66 66 ILE CA C 64.418 0.000 1 658 66 66 ILE CB C 38.033 0.000 1 659 66 66 ILE CD1 C 13.413 0.000 1 660 66 66 ILE CG1 C 28.944 0.000 1 661 66 66 ILE CG2 C 17.725 0.000 1 662 66 66 ILE N N 120.148 0.000 1 663 67 67 ALA H H 8.343 0.000 1 664 67 67 ALA HA H 4.273 0.000 1 665 67 67 ALA HB H 1.726 0.000 1 666 67 67 ALA CA C 55.219 0.000 1 667 67 67 ALA CB C 18.559 0.000 1 668 67 67 ALA N N 122.654 0.000 1 669 68 68 VAL H H 8.075 0.000 1 670 68 68 VAL HA H 4.001 0.000 1 671 68 68 VAL HB H 2.426 0.000 1 672 68 68 VAL HG1 H 1.314 0.000 2 673 68 68 VAL HG2 H 1.203 0.000 2 674 68 68 VAL CA C 66.093 0.000 1 675 68 68 VAL CB C 32.043 0.000 1 676 68 68 VAL CG1 C 22.922 0.000 1 677 68 68 VAL CG2 C 21.313 0.000 1 678 68 68 VAL N N 117.189 0.000 1 679 69 69 GLY H H 8.340 0.000 1 680 69 69 GLY HA2 H 4.061 0.000 2 681 69 69 GLY HA3 H 4.061 0.000 2 682 69 69 GLY CA C 47.467 0.000 1 683 69 69 GLY N N 106.166 0.000 1 684 70 70 LEU H H 8.551 0.000 1 685 70 70 LEU HA H 4.501 0.000 1 686 70 70 LEU HB2 H 2.074 0.000 2 687 70 70 LEU HB3 H 1.917 0.000 2 688 70 70 LEU HD1 H 1.110 0.000 2 689 70 70 LEU HD2 H 1.140 0.000 2 690 70 70 LEU HG H 1.890 0.000 1 691 70 70 LEU CA C 57.630 0.000 1 692 70 70 LEU CB C 42.048 0.000 1 693 70 70 LEU CD1 C 24.733 0.000 1 694 70 70 LEU CD2 C 23.769 0.000 1 695 70 70 LEU CG C 26.773 0.000 1 696 70 70 LEU N N 121.513 0.000 1 697 71 71 GLY H H 8.345 0.000 1 698 71 71 GLY HA2 H 4.081 0.000 2 699 71 71 GLY HA3 H 4.081 0.000 2 700 71 71 GLY CA C 47.260 0.000 1 701 71 71 GLY N N 104.720 0.000 1 702 72 72 LEU H H 8.268 0.000 1 703 72 72 LEU HA H 4.380 0.000 1 704 72 72 LEU HB2 H 2.133 0.000 2 705 72 72 LEU HB3 H 1.744 0.000 2 706 72 72 LEU HD1 H 1.158 0.000 2 707 72 72 LEU HD2 H 1.128 0.000 2 708 72 72 LEU HG H 2.063 0.000 1 709 72 72 LEU CA C 57.555 0.000 1 710 72 72 LEU CB C 42.237 0.000 1 711 72 72 LEU CD1 C 25.763 0.000 1 712 72 72 LEU CD2 C 23.467 0.000 1 713 72 72 LEU CG C 26.959 0.000 1 714 72 72 LEU N N 121.296 0.000 1 715 73 73 TYR H H 8.171 0.000 1 716 73 73 TYR HA H 4.462 0.000 1 717 73 73 TYR HB2 H 3.354 0.000 2 718 73 73 TYR HB3 H 3.494 0.000 2 719 73 73 TYR HD1 H 7.262 0.000 1 720 73 73 TYR HD2 H 7.262 0.000 1 721 73 73 TYR HE1 H 6.987 0.000 1 722 73 73 TYR HE2 H 6.987 0.000 1 723 73 73 TYR CA C 61.424 0.000 1 724 73 73 TYR CB C 38.690 0.000 1 725 73 73 TYR CD1 C 132.355 0.000 1 726 73 73 TYR CE1 C 117.813 0.000 1 727 73 73 TYR N N 118.814 0.000 1 728 74 74 VAL H H 8.172 0.000 1 729 74 74 VAL HA H 3.913 0.000 1 730 74 74 VAL HB H 2.435 0.000 1 731 74 74 VAL HG1 H 1.324 0.000 2 732 74 74 VAL HG2 H 1.176 0.000 2 733 74 74 VAL CA C 65.416 0.000 1 734 74 74 VAL CB C 32.086 0.000 1 735 74 74 VAL CG1 C 21.672 0.000 1 736 74 74 VAL CG2 C 21.590 0.000 1 737 74 74 VAL N N 116.652 0.000 1 738 75 75 MET H H 7.990 0.000 1 739 75 75 MET HA H 4.310 0.000 1 740 75 75 MET HB2 H 2.239 0.000 2 741 75 75 MET HB3 H 2.122 0.000 2 742 75 75 MET HG2 H 2.515 0.000 2 743 75 75 MET HG3 H 2.679 0.000 2 744 75 75 MET CA C 58.182 0.000 1 745 75 75 MET CB C 32.666 0.000 1 746 75 75 MET CG C 32.073 0.000 1 747 75 75 MET N N 118.312 0.000 1 748 76 76 PHE H H 7.940 0.000 1 749 76 76 PHE HA H 4.792 0.000 1 750 76 76 PHE HB2 H 3.432 0.000 2 751 76 76 PHE HB3 H 3.185 0.000 2 752 76 76 PHE HD1 H 7.529 0.000 1 753 76 76 PHE HD2 H 7.529 0.000 1 754 76 76 PHE HE1 H 7.389 0.014 1 755 76 76 PHE HE2 H 7.389 0.014 1 756 76 76 PHE HZ H 6.934 0.014 1 757 76 76 PHE CA C 58.858 0.000 1 758 76 76 PHE CB C 39.865 0.000 1 759 76 76 PHE CD1 C 131.092 0.000 1 760 76 76 PHE CE1 C 128.783 0.000 1 761 76 76 PHE CZ C 129.113 0.000 1 762 76 76 PHE N N 116.142 0.000 1 763 77 77 ALA H H 8.165 0.000 1 764 77 77 ALA HA H 4.479 0.000 1 765 77 77 ALA HB H 1.446 0.000 1 766 77 77 ALA CA C 53.167 0.000 1 767 77 77 ALA CB C 19.512 0.000 1 768 77 77 ALA N N 123.066 0.000 1 769 78 78 VAL H H 7.790 0.000 1 770 78 78 VAL HA H 4.386 0.000 1 771 78 78 VAL HB H 2.435 0.000 1 772 78 78 VAL HG1 H 1.148 0.000 2 773 78 78 VAL HG2 H 1.148 0.000 2 774 78 78 VAL CA C 62.213 0.000 1 775 78 78 VAL CB C 32.809 0.000 1 776 78 78 VAL CG1 C 20.452 0.000 1 777 78 78 VAL CG2 C 20.519 0.000 1 778 78 78 VAL N N 115.832 0.000 1 779 79 79 ALA H H 7.874 0.000 1 780 79 79 ALA HA H 4.351 0.000 1 781 79 79 ALA HB H 1.566 0.000 1 782 79 79 ALA CA C 53.837 0.000 1 783 79 79 ALA CB C 20.648 0.000 1 784 79 79 ALA N N 133.921 0.000 1 stop_ save_