data_4146 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Transmembrane H+-Transporting Subunit c of the F1Fo ATP Synthase ; _BMRB_accession_number 4146 _BMRB_flat_file_name bmr4146.str _Entry_type original _Submission_date 1998-05-28 _Accession_date 1998-05-28 _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 Girvin Mark E. . 2 Rastogi Vinit K. . 3 Abildgaard Frits . . 4 Markley John L. . 5 Fillingame Robert H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 415 "13C chemical shifts" 339 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-28 update BMRB 'Updating non-standard residue' 1998-08-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 4151 'pH 8.0 chemical shift assignments' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Girvin, M. E., Rastogi, V. K., Abildgaard, F., Markley, J. L., and Fillingame, R. H., "Solution Structure of the Transmembrane H+-Transporting Subunit c of the F1Fo ATP Synthase," Biochemistry 37, 8817-8824 (1998). ; _Citation_title ; Solution Structure of the Transmembrane H+-Transporting Subunit c of the F1Fo ATP Synthase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98301362 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Girvin Mark E. . 2 Rastogi Vinit K. . 3 Abildgaard Frits . . 4 Markley John L. . 5 Fillingame Robert H. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 37 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8817 _Page_last 8824 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_system_F1Fo-ATP-c _Saveframe_category molecular_system _Mol_system_name 'F1Fo ATP Synthase Subunit c' _Abbreviation_common 'F1Fo ATP Synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label F1Fo-ATP-c $F1Fo-ATP-c stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_F1Fo-ATP-c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'F1Fo ATP Synthase Subunit c' _Name_variant 'proteolipid, DCCD-binding protein' _Abbreviation_common 'F1Fo ATP Synthase' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; XENLNMDLLYMAAAVMMGLA AIGAAIGIGILGGKFLEGAA RQPDLIPLLRTQFFIVMGLV DAIPMIAVGLGLYVMFAVA ; loop_ _Residue_seq_code _Residue_label 1 FME 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 ASP 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 2015-07-14 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" 98.73 79 100.00 100.00 2.51e-43 BMRB 15564 subunit_c_of_E._coli_F1F0_ATP_synthas 98.73 79 98.72 100.00 8.97e-43 BMRB 4151 "F1FO ATP Synthase Subunit c" 98.73 79 100.00 100.00 2.41e-43 PDB 1A91 "Subunit C Of The F1fo Atp Synthase Of Escherichia Coli; Nmr, 10 Structures" 98.73 79 100.00 100.00 2.51e-43 PDB 1ATY "Determination Of Local Protein Structure By Spin Label Difference 2d Nmr: The Region Neighboring Asp61 Of Subunit C Of The F1fo" 98.73 79 98.72 98.72 6.06e-43 PDB 1C0V "Subunit C Of The F1fo Atp Synthase Of Escherichia Coli; Nmr, 10 Structures" 98.73 79 100.00 100.00 2.51e-43 PDB 1C17 "A1c12 Subcomplex Of F1fo Atp Synthase" 98.73 79 100.00 100.00 2.51e-43 PDB 1C99 "Asp61 Deprotonated Form Of Subunit C Of The F1fo Atp Synthase Of Escherichia Coli" 98.73 79 100.00 100.00 2.51e-43 PDB 1IJP "Solution Structure Of Ala20proPRO64ALA SUBSTITUTED SUBUNIT C Of Escherichia Coli Atp Synthase" 98.73 79 97.44 97.44 3.17e-41 PDB 1L6T "Structure Of Ala24ASP61 TO ASP24ASN61 SUBSTITUTED SUBUNIT C Of Escherichia Coli Atp Synthase" 98.73 79 97.44 98.72 9.39e-42 PDB 1QO1 "Molecular Architecture Of The Rotary Motor In Atp Synthase From Yeast Mitochondria" 98.73 79 100.00 100.00 2.51e-43 PDB 4UTQ "A Structural Model Of The Active Ribosome-bound Membrane Protein Insertase Yidc" 98.73 79 100.00 100.00 2.51e-43 DBJ BAB38102 "membrane-bound ATP synthase subunit c AtpE [Escherichia coli O157:H7 str. Sakai]" 98.73 79 100.00 100.00 2.51e-43 DBJ BAE75684 "ATP synthase subunit C [Sodalis glossinidius str. 'morsitans']" 98.73 79 100.00 100.00 2.51e-43 DBJ BAE77551 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K12 substr. W3110]" 98.73 79 100.00 100.00 2.51e-43 DBJ BAG79551 "ATP synthase subunit C [Escherichia coli SE11]" 98.73 79 100.00 100.00 2.51e-43 DBJ BAH65925 "ATP synthase subunit C [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 98.73 79 100.00 100.00 2.51e-43 EMBL CAA23515 "unnamed protein product [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 EMBL CAA23522 "atpE [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 EMBL CAA23591 "unnamed protein product [Escherichia coli]" 98.73 79 98.72 98.72 2.36e-42 EMBL CAA24752 "unnamed protein product [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 EMBL CAA25777 "unnamed protein product [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 GB AAA23668 "dicyclohexylcarbodiimide-binding protein [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 GB AAA24732 "ATP synthase c subunit [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 GB AAA62089 "ATP synthase F0 subunit c; DCCD-binding protein [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 GB AAA83870 "integral membrane proton channel F0 subunit C [Escherichia coli]" 98.73 79 100.00 100.00 2.51e-43 GB AAC76760 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K-12 substr. MG1655]" 98.73 79 100.00 100.00 2.51e-43 PIR AI0953 "ATP synthase chain C [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 98.73 79 100.00 100.00 2.51e-43 REF NP_312706 "ATP synthase F0F1 subunit C [Escherichia coli O157:H7 str. Sakai]" 98.73 79 100.00 100.00 2.51e-43 REF NP_418193 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K-12 substr. MG1655]" 98.73 79 100.00 100.00 2.51e-43 REF NP_458073 "ATP synthase subunit C [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 98.73 79 100.00 100.00 2.51e-43 REF NP_462769 "F0F1 ATP synthase subunit C [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 98.73 79 100.00 100.00 2.51e-43 REF NP_709550 "ATP synthase F0F1 subunit C [Shigella flexneri 2a str. 301]" 98.73 79 100.00 100.00 2.51e-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; " 98.73 79 98.72 100.00 3.97e-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; " 98.73 79 100.00 100.00 2.51e-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; " 98.73 79 100.00 100.00 2.51e-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; " 98.73 79 100.00 100.00 2.51e-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; " 98.73 79 100.00 100.00 2.51e-43 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_FME _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-FORMYLMETHIONINE _BMRB_code . _PDB_code FME _Standard_residue_derivative . _Molecular_mass 177.221 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 14:41:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? O1 O1 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? CE CE C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HCN HCN H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HXT HXT 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 CN ? ? SING N CA ? ? SING N H ? ? DOUB CN O1 ? ? SING CN HCN ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $F1Fo-ATP-c 'Escherichia coli' . 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_type _Vector_name $F1Fo-ATP-c recombinant_technology 'Escherichia coli' Escherichia coli MEG119 plasmid pCP35 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details ; The membrane protein was dissolved in a solution containing 11.1% H2O, 44.45% CDCl3, and 44.45% CD3OH (1:4:4) ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $F1Fo-ATP-c . mM 2.5 3.0 '[U95%-13C; U95%-15N]' H2O 11.1 % . . . CDCl3 44.45 % . . . CD3OH 44.45 % . . . NaCl 50 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ save_NMR_applied_experiment_one _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details ; 1H15N HSQC 1H13C CT-HSQC HNCO HCACO HNCACB CBCA(CO)NH C(CO)NH TOCSY-HSQC H(CCO)NH HCCH-COSY HCCH-TOCSY TOCSY-CT-HMQC 1H15N NOESY-HSQC 1H13C NOESY-HSQC 1H13C NOESY-CT-HSQC HNCA-J ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.05 n/a temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . . $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name F1Fo-ATP-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 FME H H 8.59 0.02 1 2 . 1 FME HA H 4.48 0.02 1 3 . 1 FME HB2 H 2.06 0.02 2 4 . 1 FME HB3 H 2.14 0.02 2 5 . 1 FME HG2 H 2.58 0.02 2 6 . 1 FME HG3 H 2.64 0.02 2 7 . 1 FME C C 176.36 0.05 1 8 . 1 FME CA C 55.32 0.05 1 9 . 1 FME CB C 33.28 0.05 1 10 . 1 FME CG C 32.57 0.05 1 11 . 1 FME N N 127.44 0.05 1 12 . 2 GLU H H 8.62 0.02 1 13 . 2 GLU HA H 4.28 0.02 1 14 . 2 GLU HB2 H 2.07 0.02 2 15 . 2 GLU HB3 H 2.09 0.02 2 16 . 2 GLU HG2 H 2.35 0.02 2 17 . 2 GLU HG3 H 2.46 0.02 2 18 . 2 GLU C C 176.07 0.05 1 19 . 2 GLU CA C 57.63 0.05 1 20 . 2 GLU CB C 28.34 0.05 1 21 . 2 GLU CG C 33.05 0.05 1 22 . 2 GLU N N 119.01 0.05 1 23 . 3 ASN H H 8.09 0.02 1 24 . 3 ASN HA H 4.57 0.02 1 25 . 3 ASN HB2 H 2.76 0.02 2 26 . 3 ASN HB3 H 2.86 0.02 2 27 . 3 ASN HD21 H 6.85 0.02 2 28 . 3 ASN HD22 H 7.67 0.02 2 29 . 3 ASN C C 175.74 0.05 1 30 . 3 ASN CA C 54.55 0.05 1 31 . 3 ASN CB C 38.70 0.05 1 32 . 3 ASN N N 117.69 0.05 1 33 . 4 LEU H H 8.11 0.02 1 34 . 4 LEU HA H 4.18 0.02 1 35 . 4 LEU HB2 H 1.72 0.02 2 36 . 4 LEU HB3 H 1.72 0.02 2 37 . 4 LEU HG H 1.73 0.02 1 38 . 4 LEU HD1 H 0.96 0.02 2 39 . 4 LEU C C 177.81 0.05 1 40 . 4 LEU CA C 57.75 0.05 1 41 . 4 LEU CB C 42.01 0.05 1 42 . 4 LEU CG C 27.36 0.05 1 43 . 4 LEU CD1 C 24.50 0.05 2 44 . 4 LEU N N 121.75 0.05 1 45 . 5 ASN H H 8.03 0.02 1 46 . 5 ASN HA H 4.45 0.02 1 47 . 5 ASN HB2 H 2.76 0.02 2 48 . 5 ASN HB3 H 2.89 0.02 2 49 . 5 ASN HD21 H 6.59 0.02 2 50 . 5 ASN HD22 H 7.44 0.02 2 51 . 5 ASN C C 177.22 0.05 1 52 . 5 ASN CA C 56.33 0.05 1 53 . 5 ASN CB C 38.42 0.05 1 54 . 5 ASN N N 115.95 0.05 1 55 . 6 MET H H 7.95 0.02 1 56 . 6 MET HA H 4.22 0.02 1 57 . 6 MET HB2 H 2.12 0.02 2 58 . 6 MET HG2 H 2.58 0.02 2 59 . 6 MET HG3 H 2.65 0.02 2 60 . 6 MET C C 177.45 0.05 1 61 . 6 MET CA C 57.88 0.05 1 62 . 6 MET CB C 32.57 0.05 1 63 . 6 MET CG C 32.57 0.05 1 64 . 6 MET N N 117.85 0.05 1 65 . 7 ASP H H 8.12 0.02 1 66 . 7 ASP HA H 4.47 0.02 1 67 . 7 ASP HB2 H 2.83 0.02 2 68 . 7 ASP HB3 H 3.17 0.02 2 69 . 7 ASP C C 177.17 0.05 1 70 . 7 ASP CA C 56.62 0.05 1 71 . 7 ASP CB C 37.49 0.05 1 72 . 7 ASP N N 117.82 0.05 1 73 . 8 LEU H H 8.08 0.02 1 74 . 8 LEU HA H 4.13 0.02 1 75 . 8 LEU HB2 H 1.65 0.02 2 76 . 8 LEU HB3 H 1.95 0.02 2 77 . 8 LEU HG H 1.88 0.02 1 78 . 8 LEU HD1 H 0.96 0.02 2 79 . 8 LEU HD2 H 0.98 0.02 2 80 . 8 LEU C C 178.53 0.05 1 81 . 8 LEU CA C 58.23 0.05 1 82 . 8 LEU CB C 41.84 0.05 1 83 . 8 LEU CG C 27.33 0.05 1 84 . 8 LEU CD1 C 23.88 0.05 2 85 . 8 LEU CD2 C 25.38 0.05 2 86 . 8 LEU N N 119.34 0.05 1 87 . 9 LEU H H 7.76 0.02 1 88 . 9 LEU HA H 4.07 0.02 1 89 . 9 LEU HB2 H 1.70 0.02 2 90 . 9 LEU HB3 H 1.85 0.02 2 91 . 9 LEU HG H 1.80 0.02 1 92 . 9 LEU HD1 H 0.93 0.02 2 93 . 9 LEU HD2 H 0.95 0.02 2 94 . 9 LEU C C 178.71 0.05 1 95 . 9 LEU CA C 58.30 0.05 1 96 . 9 LEU CB C 41.69 0.05 1 97 . 9 LEU CG C 27.23 0.05 1 98 . 9 LEU CD1 C 25.09 0.05 2 99 . 9 LEU CD2 C 24.29 0.05 2 100 . 9 LEU N N 119.41 0.05 1 101 . 10 TYR H H 8.26 0.02 1 102 . 10 TYR HA H 4.22 0.02 1 103 . 10 TYR HB2 H 3.18 0.02 2 104 . 10 TYR HD1 H 7.11 0.02 3 105 . 10 TYR HD2 H 7.11 0.02 3 106 . 10 TYR HE1 H 6.75 0.02 3 107 . 10 TYR HE2 H 6.75 0.02 3 108 . 10 TYR C C 178.05 0.05 1 109 . 10 TYR CA C 61.39 0.05 1 110 . 10 TYR CB C 38.16 0.05 1 111 . 10 TYR CD1 C 132.56 0.05 3 112 . 10 TYR CD2 C 132.56 0.05 3 113 . 10 TYR CE1 C 117.77 0.05 3 114 . 10 TYR CE2 C 117.77 0.05 3 115 . 10 TYR N N 118.33 0.05 1 116 . 11 MET H H 8.25 0.02 1 117 . 11 MET HA H 4.14 0.02 1 118 . 11 MET HB2 H 2.25 0.02 2 119 . 11 MET HB3 H 2.32 0.02 2 120 . 11 MET HG2 H 2.63 0.02 2 121 . 11 MET HG3 H 2.80 0.02 2 122 . 11 MET C C 177.51 0.05 1 123 . 11 MET CA C 59.05 0.05 1 124 . 11 MET CB C 32.91 0.05 1 125 . 11 MET CG C 32.91 0.05 1 126 . 11 MET N N 117.81 0.05 1 127 . 12 ALA H H 8.45 0.02 1 128 . 12 ALA HA H 4.04 0.02 1 129 . 12 ALA HB H 1.59 0.02 1 130 . 12 ALA C C 179.39 0.05 1 131 . 12 ALA CA C 55.61 0.05 1 132 . 12 ALA CB C 18.29 0.05 1 133 . 12 ALA N N 120.88 0.05 1 134 . 13 ALA H H 8.29 0.02 1 135 . 13 ALA HA H 4.05 0.02 1 136 . 13 ALA HB H 1.55 0.02 1 137 . 13 ALA CA C 55.32 0.05 1 138 . 13 ALA CB C 18.31 0.05 1 139 . 13 ALA N N 119.73 0.05 1 140 . 14 ALA H H 8.24 0.02 1 141 . 14 ALA HA H 4.05 0.02 1 142 . 14 ALA HB H 1.55 0.02 1 143 . 14 ALA C C 180.55 0.05 1 144 . 14 ALA CA C 55.86 0.05 1 145 . 14 ALA CB C 18.18 0.05 1 146 . 14 ALA N N 121.00 0.05 1 147 . 15 VAL H H 8.32 0.02 1 148 . 15 VAL HA H 3.71 0.02 1 149 . 15 VAL HB H 2.23 0.02 1 150 . 15 VAL HG1 H 1.01 0.02 2 151 . 15 VAL HG2 H 1.17 0.02 2 152 . 15 VAL C C 178.07 0.05 1 153 . 15 VAL CA C 66.86 0.05 1 154 . 15 VAL CB C 31.78 0.05 1 155 . 15 VAL CG1 C 21.63 0.05 2 156 . 15 VAL CG2 C 23.45 0.05 2 157 . 15 VAL N N 118.94 0.05 1 158 . 16 MET H H 8.34 0.02 1 159 . 16 MET HA H 4.13 0.02 1 160 . 16 MET HB2 H 2.18 0.02 2 161 . 16 MET HB3 H 2.30 0.02 2 162 . 16 MET HG2 H 2.60 0.02 2 163 . 16 MET HG3 H 2.76 0.02 2 164 . 16 MET C C 178.51 0.05 1 165 . 16 MET CA C 59.45 0.05 1 166 . 16 MET CB C 33.00 0.05 1 167 . 16 MET CG C 33.00 0.05 1 168 . 16 MET N N 118.38 0.05 1 169 . 17 MET H H 8.59 0.02 1 170 . 17 MET HA H 4.19 0.02 1 171 . 17 MET HB2 H 2.16 0.02 2 172 . 17 MET HB3 H 2.28 0.02 2 173 . 17 MET HG2 H 2.61 0.02 2 174 . 17 MET HG3 H 2.77 0.02 2 175 . 17 MET C C 178.50 0.05 1 176 . 17 MET CA C 58.96 0.05 1 177 . 17 MET CB C 33.00 0.05 1 178 . 17 MET CG C 33.20 0.05 1 179 . 17 MET N N 117.78 0.05 1 180 . 18 GLY H H 8.37 0.02 1 181 . 18 GLY HA2 H 3.89 0.02 2 182 . 18 GLY C C 175.38 0.05 1 183 . 18 GLY CA C 47.81 0.05 1 184 . 18 GLY N N 107.61 0.05 1 185 . 19 LEU H H 8.52 0.02 1 186 . 19 LEU HA H 4.14 0.02 1 187 . 19 LEU HB2 H 1.62 0.02 2 188 . 19 LEU HB3 H 2.03 0.02 2 189 . 19 LEU HG H 1.97 0.02 1 190 . 19 LEU HD1 H 0.93 0.02 2 191 . 19 LEU HD2 H 0.93 0.02 2 192 . 19 LEU C C 179.62 0.05 1 193 . 19 LEU CA C 58.05 0.05 1 194 . 19 LEU CB C 41.89 0.05 1 195 . 19 LEU CD1 C 23.23 0.05 2 196 . 19 LEU CD2 C 25.99 0.05 2 197 . 19 LEU N N 121.20 0.05 1 198 . 20 ALA H H 8.32 0.02 1 199 . 20 ALA HA H 4.06 0.02 1 200 . 20 ALA HB H 1.62 0.02 1 201 . 20 ALA C C 179.06 0.05 1 202 . 20 ALA CA C 55.61 0.05 1 203 . 20 ALA CB C 18.31 0.05 1 204 . 20 ALA N N 121.73 0.05 1 205 . 21 ALA H H 8.22 0.02 1 206 . 21 ALA HA H 4.16 0.02 1 207 . 21 ALA HB H 1.65 0.02 1 208 . 21 ALA C C 179.89 0.05 1 209 . 21 ALA CA C 55.61 0.05 1 210 . 21 ALA CB C 18.40 0.05 1 211 . 21 ALA N N 120.48 0.05 1 212 . 22 ILE H H 8.21 0.02 1 213 . 22 ILE HA H 3.78 0.02 1 214 . 22 ILE HB H 2.02 0.02 1 215 . 22 ILE HG12 H 1.19 0.02 1 216 . 22 ILE HG13 H 1.92 0.02 1 217 . 22 ILE HG2 H 1.00 0.02 1 218 . 22 ILE HD1 H 0.91 0.02 1 219 . 22 ILE C C 178.06 0.05 1 220 . 22 ILE CA C 65.19 0.05 1 221 . 22 ILE CB C 37.89 0.05 1 222 . 22 ILE CG1 C 29.44 0.05 1 223 . 22 ILE CG2 C 17.79 0.05 1 224 . 22 ILE CD1 C 13.58 0.05 1 225 . 22 ILE N N 118.79 0.05 1 226 . 23 GLY H H 8.52 0.02 1 227 . 23 GLY HA2 H 3.82 0.02 2 228 . 23 GLY C C 176.00 0.05 1 229 . 23 GLY CA C 48.00 0.05 1 230 . 23 GLY N N 106.45 0.05 1 231 . 24 ALA H H 8.48 0.02 1 232 . 24 ALA HA H 4.21 0.02 1 233 . 24 ALA HB H 1.59 0.02 1 234 . 24 ALA C C 178.76 0.05 1 235 . 24 ALA CA C 55.24 0.05 1 236 . 24 ALA CB C 18.38 0.05 1 237 . 24 ALA N N 123.84 0.05 1 238 . 25 ALA H H 8.15 0.02 1 239 . 25 ALA HA H 4.07 0.02 1 240 . 25 ALA HB H 1.66 0.02 1 241 . 25 ALA C C 180.41 0.05 1 242 . 25 ALA CA C 55.28 0.05 1 243 . 25 ALA CB C 18.47 0.05 1 244 . 25 ALA N N 120.48 0.05 1 245 . 26 ILE H H 8.49 0.02 1 246 . 26 ILE HA H 3.79 0.02 1 247 . 26 ILE HB H 2.04 0.02 1 248 . 26 ILE HG12 H 1.23 0.02 1 249 . 26 ILE HG13 H 1.96 0.02 1 250 . 26 ILE HG2 H 0.94 0.02 1 251 . 26 ILE HD1 H 0.91 0.02 1 252 . 26 ILE C C 178.33 0.05 1 253 . 26 ILE CA C 65.21 0.05 1 254 . 26 ILE CB C 37.84 0.05 1 255 . 26 ILE CG1 C 29.27 0.05 1 256 . 26 ILE CG2 C 17.51 0.05 1 257 . 26 ILE CD1 C 13.58 0.05 1 258 . 26 ILE N N 118.55 0.05 1 259 . 27 GLY H H 8.42 0.02 1 260 . 27 GLY HA2 H 3.79 0.02 2 261 . 27 GLY HA3 H 3.89 0.02 2 262 . 27 GLY C C 175.40 0.05 1 263 . 27 GLY CA C 48.19 0.05 1 264 . 27 GLY N N 106.87 0.05 1 265 . 28 ILE H H 8.57 0.02 1 266 . 28 ILE HA H 3.80 0.02 1 267 . 28 ILE HB H 2.03 0.02 1 268 . 28 ILE HG12 H 1.24 0.02 1 269 . 28 ILE HG13 H 1.84 0.02 1 270 . 28 ILE HG2 H 0.99 0.02 1 271 . 28 ILE HD1 H 0.88 0.02 1 272 . 28 ILE C C 178.34 0.05 1 273 . 28 ILE CA C 64.97 0.05 1 274 . 28 ILE CB C 37.55 0.05 1 275 . 28 ILE CG1 C 29.64 0.05 1 276 . 28 ILE CG2 C 17.87 0.05 1 277 . 28 ILE CD1 C 13.26 0.05 1 278 . 28 ILE N N 121.41 0.05 1 279 . 29 GLY H H 8.21 0.02 1 280 . 29 GLY HA2 H 3.90 0.02 2 281 . 29 GLY C C 176.31 0.05 1 282 . 29 GLY CA C 47.75 0.05 1 283 . 29 GLY N N 108.37 0.05 1 284 . 30 ILE H H 8.53 0.02 1 285 . 30 ILE HA H 3.85 0.02 1 286 . 30 ILE HB H 2.06 0.02 1 287 . 30 ILE HG12 H 1.16 0.02 1 288 . 30 ILE HG13 H 1.94 0.02 1 289 . 30 ILE HG2 H 0.94 0.02 1 290 . 30 ILE HD1 H 0.88 0.02 1 291 . 30 ILE C C 178.30 0.05 1 292 . 30 ILE CA C 65.23 0.05 1 293 . 30 ILE CB C 37.85 0.05 1 294 . 30 ILE CG1 C 29.07 0.05 1 295 . 30 ILE CG2 C 17.23 0.05 1 296 . 30 ILE CD1 C 13.70 0.05 1 297 . 30 ILE N N 122.50 0.05 1 298 . 31 LEU H H 8.31 0.02 1 299 . 31 LEU HA H 4.03 0.02 1 300 . 31 LEU HB2 H 1.67 0.02 2 301 . 31 LEU HB3 H 1.89 0.02 2 302 . 31 LEU HG H 1.82 0.02 1 303 . 31 LEU HD1 H 0.93 0.02 2 304 . 31 LEU HD2 H 0.94 0.02 2 305 . 31 LEU C C 179.31 0.05 1 306 . 31 LEU CA C 58.40 0.05 1 307 . 31 LEU CB C 41.87 0.05 1 308 . 31 LEU CG C 27.14 0.05 1 309 . 31 LEU CD1 C 24.07 0.05 2 310 . 31 LEU CD2 C 25.14 0.05 2 311 . 31 LEU N N 120.48 0.05 1 312 . 32 GLY H H 8.94 0.02 1 313 . 32 GLY HA2 H 3.94 0.02 2 314 . 32 GLY C C 175.92 0.05 1 315 . 32 GLY CA C 47.70 0.05 1 316 . 32 GLY N N 106.38 0.05 1 317 . 33 GLY H H 8.34 0.02 1 318 . 33 GLY HA2 H 3.92 0.02 2 319 . 33 GLY CA C 47.68 0.05 1 320 . 33 GLY N N 108.62 0.05 1 321 . 34 LYS H H 8.29 0.02 1 322 . 34 LYS HA H 4.16 0.02 1 323 . 34 LYS HB2 H 1.91 0.02 2 324 . 34 LYS HB3 H 2.10 0.02 2 325 . 34 LYS HG2 H 1.60 0.02 2 326 . 34 LYS HD2 H 1.71 0.02 2 327 . 34 LYS HE2 H 2.91 0.02 2 328 . 34 LYS HE3 H 2.94 0.02 2 329 . 34 LYS C C 179.27 0.05 1 330 . 34 LYS CA C 58.56 0.05 1 331 . 34 LYS CB C 31.54 0.05 1 332 . 34 LYS CG C 24.95 0.05 1 333 . 34 LYS CD C 28.63 0.05 1 334 . 34 LYS CE C 42.10 0.05 1 335 . 34 LYS N N 121.00 0.05 1 336 . 35 PHE H H 8.40 0.02 1 337 . 35 PHE HA H 4.30 0.02 1 338 . 35 PHE HB2 H 3.30 0.02 2 339 . 35 PHE HB3 H 3.37 0.02 2 340 . 35 PHE HD1 H 7.26 0.02 3 341 . 35 PHE HD2 H 7.26 0.02 3 342 . 35 PHE HE1 H 7.26 0.02 3 343 . 35 PHE HE2 H 7.26 0.02 3 344 . 35 PHE HZ H 7.22 0.02 1 345 . 35 PHE C C 177.75 0.05 1 346 . 35 PHE CA C 61.39 0.05 1 347 . 35 PHE CB C 38.99 0.05 1 348 . 35 PHE CD1 C 131.73 0.05 3 349 . 35 PHE CD2 C 131.73 0.05 3 350 . 35 PHE CE1 C 130.79 0.05 3 351 . 35 PHE CE2 C 130.79 0.05 3 352 . 35 PHE CZ C 129.26 0.05 1 353 . 35 PHE N N 120.33 0.05 1 354 . 36 LEU H H 8.33 0.02 1 355 . 36 LEU HA H 4.00 0.02 1 356 . 36 LEU HB2 H 1.65 0.02 2 357 . 36 LEU HB3 H 1.98 0.02 2 358 . 36 LEU HG H 1.92 0.02 1 359 . 36 LEU HD1 H 0.91 0.02 2 360 . 36 LEU HD2 H 0.98 0.02 2 361 . 36 LEU C C 178.93 0.05 1 362 . 36 LEU CA C 58.11 0.05 1 363 . 36 LEU CB C 42.09 0.05 1 364 . 36 LEU CG C 26.99 0.05 1 365 . 36 LEU CD1 C 25.68 0.05 2 366 . 36 LEU CD2 C 23.61 0.05 2 367 . 36 LEU N N 119.55 0.05 1 368 . 37 GLU H H 8.24 0.02 1 369 . 37 GLU HA H 3.96 0.02 1 370 . 37 GLU HB2 H 2.13 0.02 2 371 . 37 GLU HB3 H 2.24 0.02 2 372 . 37 GLU HG2 H 2.40 0.02 2 373 . 37 GLU HG3 H 2.61 0.02 2 374 . 37 GLU C C 178.36 0.05 1 375 . 37 GLU CA C 59.08 0.05 1 376 . 37 GLU CB C 28.27 0.05 1 377 . 37 GLU CG C 33.85 0.05 1 378 . 37 GLU N N 117.21 0.05 1 379 . 38 GLY H H 8.07 0.02 1 380 . 38 GLY HA2 H 3.67 0.02 2 381 . 38 GLY HA3 H 3.80 0.02 2 382 . 38 GLY C C 175.58 0.05 1 383 . 38 GLY CA C 47.01 0.05 1 384 . 38 GLY N N 105.17 0.05 1 385 . 39 ALA H H 8.17 0.02 1 386 . 39 ALA HA H 4.05 0.02 1 387 . 39 ALA HB H 1.33 0.02 1 388 . 39 ALA C C 178.43 0.05 1 389 . 39 ALA CA C 54.62 0.05 1 390 . 39 ALA CB C 18.30 0.05 1 391 . 39 ALA N N 123.80 0.05 1 392 . 40 ALA H H 7.88 0.02 1 393 . 40 ALA HA H 4.16 0.02 1 394 . 40 ALA HB H 1.50 0.02 1 395 . 40 ALA C C 177.69 0.05 1 396 . 40 ALA CA C 53.69 0.05 1 397 . 40 ALA CB C 18.71 0.05 1 398 . 40 ALA N N 117.36 0.05 1 399 . 41 ARG H H 7.46 0.02 1 400 . 41 ARG HA H 4.33 0.02 1 401 . 41 ARG HB2 H 1.87 0.02 2 402 . 41 ARG HB3 H 2.03 0.02 2 403 . 41 ARG HG2 H 1.71 0.02 2 404 . 41 ARG HG3 H 1.84 0.02 2 405 . 41 ARG HD2 H 3.21 0.02 2 406 . 41 ARG C C 175.85 0.05 1 407 . 41 ARG CA C 56.13 0.05 1 408 . 41 ARG CB C 30.81 0.05 1 409 . 41 ARG CG C 27.78 0.05 1 410 . 41 ARG CD C 43.59 0.05 1 411 . 41 ARG N N 113.96 0.05 1 412 . 42 GLN H H 7.71 0.02 1 413 . 42 GLN HA H 4.60 0.02 1 414 . 42 GLN HB2 H 2.07 0.02 2 415 . 42 GLN HB3 H 2.22 0.02 2 416 . 42 GLN HG2 H 2.43 0.02 2 417 . 42 GLN HE21 H 6.53 0.02 2 418 . 42 GLN HE22 H 7.53 0.02 2 419 . 42 GLN CA C 54.80 0.05 1 420 . 42 GLN CB C 28.89 0.05 1 421 . 42 GLN CG C 33.68 0.05 1 422 . 42 GLN N N 118.46 0.05 1 423 . 43 PRO HA H 4.42 0.02 1 424 . 43 PRO HB2 H 1.94 0.02 1 425 . 43 PRO HB3 H 2.33 0.02 1 426 . 43 PRO HG2 H 2.04 0.02 2 427 . 43 PRO HD2 H 3.72 0.02 1 428 . 43 PRO HD3 H 3.78 0.02 1 429 . 43 PRO C C 176.84 0.05 1 430 . 43 PRO CA C 64.57 0.05 1 431 . 43 PRO CB C 31.85 0.05 1 432 . 43 PRO CG C 27.67 0.05 1 433 . 43 PRO CD C 50.49 0.05 1 434 . 44 ASP H H 8.37 0.02 1 435 . 44 ASP HA H 4.56 0.02 1 436 . 44 ASP HB2 H 2.76 0.02 1 437 . 44 ASP HB3 H 2.89 0.02 1 438 . 44 ASP C C 175.38 0.05 1 439 . 44 ASP CA C 54.15 0.05 1 440 . 44 ASP CB C 38.13 0.05 1 441 . 44 ASP N N 114.92 0.05 1 442 . 45 LEU H H 8.06 0.02 1 443 . 45 LEU HA H 4.28 0.02 1 444 . 45 LEU HB2 H 1.69 0.02 2 445 . 45 LEU HB3 H 1.81 0.02 2 446 . 45 LEU HG H 1.74 0.02 1 447 . 45 LEU HD1 H 0.91 0.02 2 448 . 45 LEU HD2 H 0.92 0.02 2 449 . 45 LEU C C 177.90 0.05 1 450 . 45 LEU CA C 56.57 0.05 1 451 . 45 LEU CB C 42.68 0.05 1 452 . 45 LEU CG C 27.33 0.05 1 453 . 45 LEU CD1 C 23.85 0.05 2 454 . 45 LEU CD2 C 25.08 0.05 2 455 . 45 LEU N N 119.07 0.05 1 456 . 46 ILE H H 8.05 0.02 1 457 . 46 ILE HA H 3.90 0.02 1 458 . 46 ILE HB H 2.25 0.02 1 459 . 46 ILE HG12 H 1.28 0.02 1 460 . 46 ILE HG13 H 1.76 0.02 1 461 . 46 ILE HG2 H 0.94 0.02 1 462 . 46 ILE CA C 66.40 0.05 1 463 . 46 ILE CB C 35.06 0.05 1 464 . 46 ILE CG1 C 29.76 0.05 1 465 . 46 ILE CG2 C 17.30 0.05 1 466 . 46 ILE N N 118.05 0.05 1 467 . 47 PRO HA H 4.27 0.02 1 468 . 47 PRO HB2 H 1.88 0.02 1 469 . 47 PRO HB3 H 2.37 0.02 1 470 . 47 PRO HG2 H 2.00 0.02 2 471 . 47 PRO HD2 H 3.64 0.02 1 472 . 47 PRO HD3 H 3.76 0.02 1 473 . 47 PRO C C 178.90 0.05 1 474 . 47 PRO CA C 66.19 0.05 1 475 . 47 PRO CB C 31.26 0.05 1 476 . 47 PRO CG C 28.47 0.05 1 477 . 47 PRO CD C 49.50 0.05 1 478 . 48 LEU H H 7.41 0.02 1 479 . 48 LEU HA H 4.14 0.02 1 480 . 48 LEU HB2 H 1.79 0.02 2 481 . 48 LEU HB3 H 1.87 0.02 2 482 . 48 LEU HG H 1.75 0.02 1 483 . 48 LEU HD1 H 1.00 0.02 2 484 . 48 LEU C C 178.45 0.05 1 485 . 48 LEU CA C 58.34 0.05 1 486 . 48 LEU CB C 41.92 0.05 1 487 . 48 LEU CG C 27.57 0.05 1 488 . 48 LEU CD1 C 24.70 0.05 2 489 . 48 LEU N N 118.34 0.05 1 490 . 49 LEU H H 8.30 0.02 1 491 . 49 LEU HA H 4.13 0.02 1 492 . 49 LEU HB2 H 1.81 0.02 2 493 . 49 LEU HB3 H 1.90 0.02 2 494 . 49 LEU HG H 1.82 0.02 1 495 . 49 LEU HD1 H 0.93 0.02 2 496 . 49 LEU C C 179.13 0.05 1 497 . 49 LEU CA C 58.07 0.05 1 498 . 49 LEU CB C 42.03 0.05 1 499 . 49 LEU CG C 27.14 0.05 1 500 . 49 LEU CD1 C 25.50 0.05 2 501 . 49 LEU CD2 C 23.68 0.05 2 502 . 49 LEU N N 120.45 0.05 1 503 . 50 ARG H H 8.57 0.02 1 504 . 50 ARG HA H 3.98 0.02 1 505 . 50 ARG HB2 H 1.93 0.02 2 506 . 50 ARG HB3 H 1.93 0.02 2 507 . 50 ARG HG2 H 1.64 0.02 2 508 . 50 ARG HG3 H 1.84 0.02 2 509 . 50 ARG HD2 H 3.18 0.02 2 510 . 50 ARG C C 177.85 0.05 1 511 . 50 ARG CA C 59.97 0.05 1 512 . 50 ARG CB C 30.45 0.05 1 513 . 50 ARG CG C 28.14 0.05 1 514 . 50 ARG CD C 43.79 0.05 1 515 . 50 ARG N N 117.54 0.05 1 516 . 51 THR H H 7.86 0.02 1 517 . 51 THR HA H 4.01 0.02 1 518 . 51 THR HB H 4.42 0.02 1 519 . 51 THR HG2 H 1.36 0.02 1 520 . 51 THR C C 175.65 0.05 1 521 . 51 THR CA C 67.70 0.05 1 522 . 51 THR CB C 68.71 0.05 1 523 . 51 THR CG2 C 21.80 0.05 1 524 . 51 THR N N 114.62 0.05 1 525 . 52 GLN H H 8.22 0.02 1 526 . 52 GLN HA H 4.02 0.02 1 527 . 52 GLN HB2 H 2.25 0.02 2 528 . 52 GLN HB3 H 2.35 0.02 2 529 . 52 GLN HG2 H 2.37 0.02 2 530 . 52 GLN HG3 H 2.52 0.02 2 531 . 52 GLN HE21 H 6.32 0.02 2 532 . 52 GLN HE22 H 6.85 0.02 2 533 . 52 GLN C C 177.30 0.05 1 534 . 52 GLN CA C 59.75 0.05 1 535 . 52 GLN CB C 28.74 0.05 1 536 . 52 GLN CG C 34.61 0.05 1 537 . 52 GLN N N 119.79 0.05 1 538 . 53 PHE H H 8.32 0.02 1 539 . 53 PHE HA H 4.16 0.02 1 540 . 53 PHE HB3 H 3.21 0.02 2 541 . 53 PHE HD1 H 7.02 0.02 3 542 . 53 PHE HD2 H 7.02 0.02 3 543 . 53 PHE HE1 H 7.20 0.02 3 544 . 53 PHE HE2 H 7.20 0.02 3 545 . 53 PHE HZ H 7.21 0.02 1 546 . 53 PHE C C 176.63 0.05 1 547 . 53 PHE CA C 61.67 0.05 1 548 . 53 PHE CB C 39.08 0.05 1 549 . 53 PHE CD1 C 131.50 0.05 3 550 . 53 PHE CD2 C 131.50 0.05 3 551 . 53 PHE CE1 C 131.02 0.05 3 552 . 53 PHE CE2 C 131.02 0.05 3 553 . 53 PHE CZ C 129.26 0.05 1 554 . 53 PHE N N 118.38 0.05 1 555 . 54 PHE H H 8.10 0.02 1 556 . 54 PHE HA H 4.18 0.02 1 557 . 54 PHE HB2 H 3.21 0.02 2 558 . 54 PHE HB3 H 3.32 0.02 2 559 . 54 PHE HD1 H 7.37 0.02 3 560 . 54 PHE HD2 H 7.37 0.02 3 561 . 54 PHE HE1 H 7.34 0.02 3 562 . 54 PHE HE2 H 7.34 0.02 3 563 . 54 PHE HZ H 7.28 0.02 1 564 . 54 PHE C C 178.01 0.05 1 565 . 54 PHE CA C 61.63 0.05 1 566 . 54 PHE CB C 39.13 0.05 1 567 . 54 PHE CD1 C 131.73 0.05 3 568 . 54 PHE CD2 C 131.73 0.05 3 569 . 54 PHE CE1 C 130.91 0.05 3 570 . 54 PHE CE2 C 130.91 0.05 3 571 . 54 PHE CZ C 129.38 0.05 1 572 . 54 PHE N N 117.63 0.05 1 573 . 55 ILE H H 8.16 0.02 1 574 . 55 ILE HA H 3.75 0.02 1 575 . 55 ILE HB H 2.04 0.02 1 576 . 55 ILE HG12 H 1.16 0.02 1 577 . 55 ILE HG13 H 1.80 0.02 1 578 . 55 ILE HG2 H 0.95 0.02 1 579 . 55 ILE HD1 H 0.99 0.02 1 580 . 55 ILE C C 177.82 0.05 1 581 . 55 ILE CA C 65.29 0.05 1 582 . 55 ILE CB C 37.81 0.05 1 583 . 55 ILE CG1 C 29.24 0.05 1 584 . 55 ILE CG2 C 17.15 0.05 1 585 . 55 ILE CD1 C 13.18 0.05 1 586 . 55 ILE N N 119.52 0.05 1 587 . 56 VAL H H 8.18 0.02 1 588 . 56 VAL HA H 3.56 0.02 1 589 . 56 VAL HB H 2.10 0.02 1 590 . 56 VAL HG1 H 0.94 0.02 2 591 . 56 VAL HG2 H 1.09 0.02 2 592 . 56 VAL C C 177.59 0.05 1 593 . 56 VAL CA C 67.36 0.05 1 594 . 56 VAL CB C 31.46 0.05 1 595 . 56 VAL CG1 C 21.80 0.05 2 596 . 56 VAL CG2 C 23.53 0.05 2 597 . 56 VAL N N 118.82 0.05 1 598 . 57 MET H H 8.24 0.02 1 599 . 57 MET HA H 4.10 0.02 1 600 . 57 MET HB2 H 2.17 0.02 2 601 . 57 MET HB3 H 2.27 0.02 2 602 . 57 MET HG2 H 1.92 0.02 2 603 . 57 MET C C 178.31 0.05 1 604 . 57 MET CA C 58.02 0.05 1 605 . 57 MET CB C 32.57 0.05 1 606 . 57 MET CG C 31.61 0.05 1 607 . 57 MET N N 117.07 0.05 1 608 . 58 GLY H H 8.07 0.02 1 609 . 58 GLY HA2 H 3.79 0.02 2 610 . 58 GLY C C 175.35 0.05 1 611 . 58 GLY CA C 47.42 0.05 1 612 . 58 GLY N N 106.18 0.05 1 613 . 59 LEU H H 7.97 0.02 1 614 . 59 LEU HA H 4.13 0.02 1 615 . 59 LEU HB2 H 1.53 0.02 2 616 . 59 LEU HB3 H 2.04 0.02 2 617 . 59 LEU HG H 1.88 0.02 1 618 . 59 LEU C C 178.66 0.05 1 619 . 59 LEU CA C 58.04 0.05 1 620 . 59 LEU CB C 42.09 0.05 1 621 . 59 LEU CG C 27.30 0.05 1 622 . 59 LEU N N 121.41 0.05 1 623 . 60 VAL H H 8.24 0.02 1 624 . 60 VAL HA H 3.72 0.02 1 625 . 60 VAL HB H 2.23 0.02 1 626 . 60 VAL HG1 H 1.00 0.02 2 627 . 60 VAL HG2 H 1.08 0.02 2 628 . 60 VAL C C 177.95 0.05 1 629 . 60 VAL CA C 66.11 0.05 1 630 . 60 VAL CB C 31.78 0.05 1 631 . 60 VAL CG1 C 21.65 0.05 2 632 . 60 VAL CG2 C 22.86 0.05 2 633 . 60 VAL N N 117.15 0.05 1 634 . 61 ASP H H 8.16 0.02 1 635 . 61 ASP HA H 4.60 0.02 1 636 . 61 ASP HB2 H 2.84 0.02 1 637 . 61 ASP HB3 H 3.04 0.02 1 638 . 61 ASP C C 175.74 0.05 1 639 . 61 ASP CA C 54.80 0.05 1 640 . 61 ASP CB C 38.01 0.05 1 641 . 61 ASP N N 115.92 0.05 1 642 . 62 ALA H H 7.78 0.02 1 643 . 62 ALA HA H 4.31 0.02 1 644 . 62 ALA HB H 1.58 0.02 1 645 . 62 ALA C C 178.63 0.05 1 646 . 62 ALA CA C 54.04 0.05 1 647 . 62 ALA CB C 19.32 0.05 1 648 . 62 ALA N N 119.61 0.05 1 649 . 63 ILE H H 7.90 0.02 1 650 . 63 ILE HA H 3.86 0.02 1 651 . 63 ILE HB H 2.25 0.02 1 652 . 63 ILE HG12 H 1.27 0.02 1 653 . 63 ILE HG13 H 2.00 0.02 1 654 . 63 ILE HG2 H 0.96 0.02 1 655 . 63 ILE CA C 67.09 0.05 1 656 . 63 ILE CB C 35.50 0.05 1 657 . 63 ILE CG1 C 29.96 0.05 1 658 . 63 ILE CG2 C 17.59 0.05 1 659 . 63 ILE N N 117.24 0.05 1 660 . 64 PRO HA H 4.29 0.02 1 661 . 64 PRO HB2 H 1.89 0.02 1 662 . 64 PRO HB3 H 2.33 0.02 1 663 . 64 PRO HG2 H 1.95 0.02 1 664 . 64 PRO HG3 H 2.26 0.02 1 665 . 64 PRO HD2 H 3.67 0.02 1 666 . 64 PRO HD3 H 3.90 0.02 1 667 . 64 PRO C C 177.60 0.05 1 668 . 64 PRO CA C 66.11 0.05 1 669 . 64 PRO CB C 31.37 0.05 1 670 . 64 PRO CG C 28.65 0.05 1 671 . 64 PRO CD C 49.80 0.05 1 672 . 65 MET H H 7.22 0.02 1 673 . 65 MET HA H 4.17 0.02 1 674 . 65 MET HB2 H 2.18 0.02 2 675 . 65 MET HB3 H 2.30 0.02 2 676 . 65 MET HG2 H 2.60 0.02 2 677 . 65 MET HG3 H 2.76 0.02 2 678 . 65 MET C C 178.52 0.05 1 679 . 65 MET CA C 58.92 0.05 1 680 . 65 MET CB C 33.00 0.05 1 681 . 65 MET CG C 32.98 0.05 1 682 . 65 MET N N 113.41 0.05 1 683 . 66 ILE H H 8.22 0.02 1 684 . 66 ILE HA H 3.76 0.02 1 685 . 66 ILE HB H 2.04 0.02 1 686 . 66 ILE HG12 H 1.16 0.02 1 687 . 66 ILE HG13 H 1.81 0.02 1 688 . 66 ILE HG2 H 0.96 0.02 1 689 . 66 ILE HD1 H 0.87 0.02 1 690 . 66 ILE C C 177.47 0.05 1 691 . 66 ILE CA C 64.79 0.05 1 692 . 66 ILE CB C 37.64 0.05 1 693 . 66 ILE CG1 C 29.15 0.05 1 694 . 66 ILE CG2 C 17.55 0.05 1 695 . 66 ILE CD1 C 13.26 0.05 1 696 . 66 ILE N N 120.61 0.05 1 697 . 67 ALA H H 8.33 0.02 1 698 . 67 ALA HA H 4.05 0.02 1 699 . 67 ALA HB H 1.56 0.02 1 700 . 67 ALA C C 180.05 0.05 1 701 . 67 ALA CA C 55.80 0.05 1 702 . 67 ALA CB C 18.60 0.05 1 703 . 67 ALA N N 120.99 0.05 1 704 . 68 VAL H H 8.07 0.02 1 705 . 68 VAL HA H 3.77 0.02 1 706 . 68 VAL HB H 2.23 0.02 1 707 . 68 VAL HG1 H 1.02 0.02 2 708 . 68 VAL HG2 H 1.14 0.02 2 709 . 68 VAL C C 177.95 0.05 1 710 . 68 VAL CA C 66.56 0.05 1 711 . 68 VAL CB C 31.78 0.05 1 712 . 68 VAL CG1 C 21.63 0.05 2 713 . 68 VAL CG2 C 23.48 0.05 2 714 . 68 VAL N N 117.20 0.05 1 715 . 69 GLY H H 8.24 0.02 1 716 . 69 GLY HA2 H 3.86 0.02 2 717 . 69 GLY C C 175.63 0.05 1 718 . 69 GLY CA C 48.10 0.05 1 719 . 69 GLY N N 107.11 0.05 1 720 . 70 LEU H H 8.71 0.02 1 721 . 70 LEU HA H 4.27 0.02 1 722 . 70 LEU HB2 H 1.70 0.02 2 723 . 70 LEU HB3 H 1.86 0.02 2 724 . 70 LEU HG H 1.96 0.02 1 725 . 70 LEU HD1 H 0.91 0.02 2 726 . 70 LEU HD2 H 0.93 0.02 2 727 . 70 LEU C C 178.79 0.05 1 728 . 70 LEU CA C 57.95 0.05 1 729 . 70 LEU CB C 42.05 0.05 1 730 . 70 LEU CG C 27.14 0.05 1 731 . 70 LEU CD1 C 24.25 0.05 2 732 . 70 LEU CD2 C 25.18 0.05 2 733 . 70 LEU N N 121.57 0.05 1 734 . 71 GLY H H 8.24 0.02 1 735 . 71 GLY HA2 H 3.85 0.02 2 736 . 71 GLY C C 175.55 0.05 1 737 . 71 GLY CA C 47.89 0.05 1 738 . 71 GLY N N 106.11 0.05 1 739 . 72 LEU H H 8.41 0.02 1 740 . 72 LEU HA H 4.11 0.02 1 741 . 72 LEU HB2 H 1.91 0.02 2 742 . 72 LEU HB3 H 2.04 0.02 2 743 . 72 LEU HG H 1.92 0.02 1 744 . 72 LEU HD2 H 0.93 0.02 2 745 . 72 LEU C C 178.24 0.05 1 746 . 72 LEU CA C 58.02 0.05 1 747 . 72 LEU CB C 42.16 0.05 1 748 . 72 LEU CG C 26.99 0.05 1 749 . 72 LEU CD1 C 23.69 0.05 2 750 . 72 LEU CD2 C 25.96 0.05 2 751 . 72 LEU N N 121.16 0.05 1 752 . 73 TYR H H 8.13 0.02 1 753 . 73 TYR HA H 4.15 0.02 1 754 . 73 TYR HB2 H 3.22 0.02 2 755 . 73 TYR HB3 H 3.36 0.02 2 756 . 73 TYR HD1 H 7.05 0.02 3 757 . 73 TYR HD2 H 7.05 0.02 3 758 . 73 TYR HE1 H 6.73 0.02 3 759 . 73 TYR HE2 H 6.73 0.02 3 760 . 73 TYR C C 177.60 0.05 1 761 . 73 TYR CA C 62.24 0.05 1 762 . 73 TYR CB C 38.48 0.05 1 763 . 73 TYR CD1 C 132.79 0.05 3 764 . 73 TYR CD2 C 132.79 0.05 3 765 . 73 TYR CE1 C 117.82 0.05 3 766 . 73 TYR CE2 C 117.82 0.05 3 767 . 73 TYR N N 118.95 0.05 1 768 . 74 VAL H H 8.36 0.02 1 769 . 74 VAL HA H 3.52 0.02 1 770 . 74 VAL HB H 2.28 0.02 1 771 . 74 VAL HG1 H 0.99 0.02 2 772 . 74 VAL HG2 H 1.20 0.02 2 773 . 74 VAL C C 177.43 0.05 1 774 . 74 VAL CA C 66.85 0.05 1 775 . 74 VAL CB C 31.70 0.05 1 776 . 74 VAL CG1 C 21.87 0.05 2 777 . 74 VAL CG2 C 23.21 0.05 2 778 . 74 VAL N N 117.50 0.05 1 779 . 75 MET H H 8.05 0.02 1 780 . 75 MET HA H 4.00 0.02 1 781 . 75 MET HB2 H 2.00 0.02 2 782 . 75 MET HB3 H 2.16 0.02 2 783 . 75 MET HG2 H 2.38 0.02 2 784 . 75 MET HG3 H 2.58 0.02 2 785 . 75 MET C C 177.65 0.05 1 786 . 75 MET CA C 59.07 0.05 1 787 . 75 MET CB C 32.81 0.05 1 788 . 75 MET CG C 32.57 0.05 1 789 . 75 MET N N 117.00 0.05 1 790 . 76 PHE H H 8.13 0.02 1 791 . 76 PHE HA H 4.38 0.02 1 792 . 76 PHE HB2 H 3.10 0.02 2 793 . 76 PHE HB3 H 3.16 0.02 2 794 . 76 PHE HD1 H 7.30 0.02 3 795 . 76 PHE HD2 H 7.30 0.02 3 796 . 76 PHE HE1 H 7.24 0.02 3 797 . 76 PHE HE2 H 7.24 0.02 3 798 . 76 PHE HZ H 7.20 0.02 1 799 . 76 PHE CA C 60.05 0.05 1 800 . 76 PHE CB C 39.35 0.05 1 801 . 76 PHE CD1 C 131.64 0.05 3 802 . 76 PHE CD2 C 131.64 0.05 3 803 . 76 PHE CE1 C 130.67 0.05 3 804 . 76 PHE CE2 C 130.67 0.05 3 805 . 76 PHE CZ C 129.02 0.05 1 806 . 76 PHE N N 115.58 0.05 1 807 . 77 ALA H H 8.26 0.02 1 808 . 77 ALA HA H 4.13 0.02 1 809 . 77 ALA HB H 1.30 0.02 1 810 . 77 ALA C C 178.60 0.05 1 811 . 77 ALA CA C 54.52 0.05 1 812 . 77 ALA CB C 18.97 0.05 1 813 . 77 ALA N N 120.92 0.05 1 814 . 78 VAL H H 7.74 0.02 1 815 . 78 VAL HA H 4.12 0.02 1 816 . 78 VAL HB H 2.26 0.02 1 817 . 78 VAL HG1 H 0.97 0.02 2 818 . 78 VAL HG2 H 0.98 0.02 2 819 . 78 VAL C C 175.53 0.05 1 820 . 78 VAL CA C 62.72 0.05 1 821 . 78 VAL CB C 32.55 0.05 1 822 . 78 VAL CG1 C 21.37 0.05 2 823 . 78 VAL CG2 C 20.78 0.05 2 824 . 78 VAL N N 112.69 0.05 1 825 . 79 ALA H H 7.75 0.02 1 826 . 79 ALA HA H 4.28 0.02 1 827 . 79 ALA HB H 1.46 0.02 1 828 . 79 ALA CA C 51.79 0.05 1 829 . 79 ALA CB C 18.95 0.05 1 830 . 79 ALA N N 123.36 0.05 1 stop_ save_