data_5326 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of ALA24/ASP61 to ASP24/ASN61 substituted subunit C of Escherichia coli ATP synthase. Implications for the mechanism of proton transport and rotary movement in the F0 complex ; _BMRB_accession_number 5326 _BMRB_flat_file_name bmr5326.str _Entry_type original _Submission_date 2002-03-18 _Accession_date 2002-03-18 _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 Dmitriev Oleg Y . 2 Abildgaard Frits . . 3 Markley John L . 4 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" 431 "13C chemical shifts" 349 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-13 original author . stop_ _Original_release_date 2002-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of Ala24/Asp61 --> Asp24/Asn61 Substituted Subunit C of Escherichia coli ATP Synthase: Implications for the Mechanism of Proton Transport and Rotary Movement in the F0 Complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21966003 _PubMed_ID 11969414 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dmitriev Oleg Y . 2 Abildgaard Frits . . 3 Markley John L . 4 Fillingame Robert H . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5537 _Page_last 5547 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_subunit_c _Saveframe_category molecular_system _Mol_system_name 'D24N61 mutant of ATP Synthase subunit c' _Abbreviation_common 'subunit c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit c' $subunit_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_subunit_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'subunit c' _Name_variant D24N61 _Abbreviation_common 'subunit c' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MENLNMDLLYMAAAVMMGLA AIGDAIGIGILGGKFLEGAA 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 ASP 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 2014-11-16 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 97.47 98.73 1.40e-42 BMRB 15564 subunit_c_of_E._coli_F1F0_ATP_synthas 100.00 79 98.73 98.73 2.43e-43 BMRB 4146 F1Fo-ATP-c 98.73 79 97.44 98.72 6.27e-42 BMRB 4151 F1FO-ATP-c 98.73 79 97.44 98.72 6.27e-42 PDB 1A91 "Subunit C Of The F1fo Atp Synthase Of Escherichia Coli; Nmr, 10 Structures" 100.00 79 97.47 98.73 1.40e-42 PDB 1C0V "Subunit C Of The F1fo Atp Synthase Of Escherichia Coli; Nmr, 10 Structures" 100.00 79 97.47 98.73 1.40e-42 PDB 1C17 "A1c12 Subcomplex Of F1fo Atp Synthase" 100.00 79 97.47 98.73 1.40e-42 PDB 1C99 "Asp61 Deprotonated Form Of Subunit C Of The F1fo Atp Synthase Of Escherichia Coli" 100.00 79 97.47 98.73 1.40e-42 PDB 1L6T "Structure Of Ala24ASP61 TO ASP24ASN61 SUBSTITUTED SUBUNIT C Of Escherichia Coli Atp Synthase" 98.73 79 100.00 100.00 7.66e-44 PDB 1QO1 "Molecular Architecture Of The Rotary Motor In Atp Synthase From Yeast Mitochondria" 100.00 79 97.47 98.73 1.40e-42 PDB 4UTQ "A Structural Model Of The Active Ribosome-bound Membrane Protein Insertase Yidc" 100.00 79 97.47 98.73 1.40e-42 DBJ BAB38102 "membrane-bound ATP synthase subunit c AtpE [Escherichia coli O157:H7 str. Sakai]" 100.00 79 97.47 98.73 1.40e-42 DBJ BAE75684 "ATP synthase subunit C [Sodalis glossinidius str. 'morsitans']" 100.00 79 97.47 98.73 1.40e-42 DBJ BAE77551 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K-12 substr. W3110]" 100.00 79 97.47 98.73 1.40e-42 DBJ BAG79551 "ATP synthase subunit C [Escherichia coli SE11]" 100.00 79 97.47 98.73 1.40e-42 DBJ BAH65925 "ATP synthase subunit C [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 79 97.47 98.73 1.40e-42 EMBL CAA23515 "unnamed protein product [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 EMBL CAA23522 "atpE [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 EMBL CAA24752 "unnamed protein product [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 EMBL CAA25777 "unnamed protein product [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 EMBL CAD03125 "ATP synthase subunit C [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 79 97.47 98.73 1.40e-42 GB AAA23668 "dicyclohexylcarbodiimide-binding protein [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 GB AAA24732 "ATP synthase c subunit [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 GB AAA62089 "ATP synthase F0 subunit c; DCCD-binding protein [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 GB AAA83870 "integral membrane proton channel F0 subunit C [Escherichia coli]" 100.00 79 97.47 98.73 1.40e-42 GB AAC76760 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K-12 substr. MG1655]" 100.00 79 97.47 98.73 1.40e-42 PIR AI0953 "ATP synthase chain C [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 79 97.47 98.73 1.40e-42 REF NP_290376 "ATP synthase F0F1 subunit C [Escherichia coli O157:H7 str. EDL933]" 100.00 79 97.47 98.73 1.40e-42 REF NP_312706 "ATP synthase F0F1 subunit C [Escherichia coli O157:H7 str. Sakai]" 100.00 79 97.47 98.73 1.40e-42 REF NP_418193 "F0 sector of membrane-bound ATP synthase, subunit c [Escherichia coli str. K-12 substr. MG1655]" 100.00 79 97.47 98.73 1.40e-42 REF NP_458073 "ATP synthase subunit C [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 79 97.47 98.73 1.40e-42 REF NP_462769 "F0F1 ATP synthase subunit C [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 79 97.47 98.73 1.40e-42 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 97.47 98.73 1.40e-42 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 97.47 98.73 1.40e-42 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 97.47 98.73 1.40e-42 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 97.47 98.73 1.40e-42 SP A7MMV9 "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 98.73 1.40e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $subunit_c 'E. coli' 562 Eubacteria . Escherichia coli JH618 uncE 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 'recombinant technology' . . . . . 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 2.0 mM '[U-98% 13C; U-98% 15N]' CDCl3 44.4 '% v/v' . CD3OH 44.4 '% v/v' . H20 11.1 '% v/v' . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label . save_ save_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label . save_ save_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_TOCSY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label . save_ save_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-13C NOESY' _Sample_label . save_ save_1H-13C-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-15N NOESY' _Sample_label . save_ save_NOE-HNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name NOE-HNCO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name NOE-HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.3 n/a temperature 300 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 TMS C 13 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel 0.25145002 TMS H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel 1.0 TMS N 15 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel 0.101329144 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _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 MET H H 8.61 0.015 1 2 . 1 MET HA H 4.48 0.03 1 3 . 1 MET HB2 H 2.04 0.03 2 4 . 1 MET HB3 H 2.14 0.03 2 5 . 1 MET HG2 H 2.58 0.03 2 6 . 1 MET HG3 H 2.64 0.03 2 7 . 1 MET C C 176.4 0.3 1 8 . 1 MET CA C 55.4 0.3 1 9 . 1 MET CB C 33.1 0.3 1 10 . 1 MET CG C 32.9 0.3 1 11 . 1 MET N N 127.3 0.2 1 12 . 2 GLU H H 8.82 0.015 1 13 . 2 GLU HA H 4.28 0.03 1 14 . 2 GLU HB2 H 2.08 0.03 1 15 . 2 GLU HB3 H 2.08 0.03 1 16 . 2 GLU HG2 H 2.43 0.03 1 17 . 2 GLU HG3 H 2.43 0.03 1 18 . 2 GLU C C 175.9 0.3 1 19 . 2 GLU CA C 57.9 0.3 1 20 . 2 GLU CB C 28.5 0.3 1 21 . 2 GLU CG C 34.0 0.3 1 22 . 2 GLU N N 119.6 0.2 1 23 . 3 ASN H H 8.13 0.015 1 24 . 3 ASN HA H 4.60 0.03 1 25 . 3 ASN HB2 H 2.76 0.03 2 26 . 3 ASN HB3 H 2.88 0.03 2 27 . 3 ASN HD21 H 6.85 0.03 2 28 . 3 ASN HD22 H 7.67 0.03 2 29 . 3 ASN ND2 N 110.7 0.2 1 30 . 3 ASN C C 175.8 0.3 1 31 . 3 ASN CA C 54.6 0.3 1 32 . 3 ASN CB C 38.9 0.3 1 33 . 3 ASN N N 118.0 0.2 1 34 . 4 LEU H H 8.11 0.015 1 35 . 4 LEU HA H 4.19 0.03 1 36 . 4 LEU HB2 H 1.70 0.03 2 37 . 4 LEU HB3 H 1.73 0.03 2 38 . 4 LEU HG H 1.70 0.03 1 39 . 4 LEU HD1 H 1.0 0.03 2 40 . 4 LEU C C 177.8 0.3 1 41 . 4 LEU CA C 57.9 0.3 1 42 . 4 LEU CB C 42.2 0.3 1 43 . 4 LEU CG C 27.6 0.3 1 44 . 4 LEU CD1 C 24.9 0.3 1 45 . 4 LEU N N 122.1 0.2 1 46 . 5 ASN H H 8.04 0.015 1 47 . 5 ASN HA H 4.46 0.03 1 48 . 5 ASN HB2 H 2.76 0.03 2 49 . 5 ASN HB3 H 2.90 0.03 2 50 . 5 ASN ND2 N 108.7 0.2 1 51 . 5 ASN HD21 H 6.59 0.03 2 52 . 5 ASN HD22 H 7.44 0.03 2 53 . 5 ASN C C 177.3 0.3 1 54 . 5 ASN CA C 56.5 0.3 1 55 . 5 ASN CB C 38.5 0.3 1 56 . 5 ASN N N 115.8 0.2 1 57 . 6 MET H H 7.93 0.015 1 58 . 6 MET HA H 4.24 0.03 1 59 . 6 MET HB2 H 2.15 0.03 2 60 . 6 MET HG2 H 2.58 0.03 2 61 . 6 MET HG3 H 2.65 0.03 2 62 . 6 MET C C 177.5 0.3 1 63 . 6 MET CA C 57.9 0.3 1 64 . 6 MET CB C 32.3 0.3 1 65 . 6 MET CG C 32.8 0.3 1 66 . 6 MET N N 118.1 0.2 1 67 . 7 ASP H H 8.12 0.015 1 68 . 7 ASP HA H 4.48 0.03 1 69 . 7 ASP HB2 H 2.82 0.03 2 70 . 7 ASP HB3 H 3.15 0.03 2 71 . 7 ASP C C 177.3 0.3 1 72 . 7 ASP CA C 56.7 0.3 1 73 . 7 ASP CB C 37.9 0.3 1 74 . 7 ASP N N 117.9 0.2 1 75 . 8 LEU H H 8.08 0.015 1 76 . 8 LEU HA H 4.13 0.03 1 77 . 8 LEU HB2 H 1.67 0.03 2 78 . 8 LEU HB3 H 1.93 0.03 2 79 . 8 LEU HG H 1.92 0.03 1 80 . 8 LEU HD1 H 1.0 0.03 1 81 . 8 LEU HD2 H 1.0 0.03 1 82 . 8 LEU C C 178.6 0.3 1 83 . 8 LEU CA C 58.4 0.3 1 84 . 8 LEU CB C 42.0 0.3 1 85 . 8 LEU CG C 27.3 0.3 1 86 . 8 LEU CD1 C 23.9 0.3 1 87 . 8 LEU CD2 C 25.8 0.3 1 88 . 8 LEU N N 119.3 0.2 1 89 . 9 LEU H H 7.75 0.015 1 90 . 9 LEU HA H 4.11 0.03 1 91 . 9 LEU HB2 H 1.70 0.03 2 92 . 9 LEU HB3 H 1.87 0.03 2 93 . 9 LEU HG H 1.83 0.03 1 94 . 9 LEU HD1 H 0.9 0.03 2 95 . 9 LEU HD2 H 1.0 0.03 2 96 . 9 LEU C C 178.8 0.3 1 97 . 9 LEU CA C 58.4 0.3 1 98 . 9 LEU CB C 41.8 0.3 1 99 . 9 LEU CG C 27.4 0.3 1 100 . 9 LEU CD1 C 25.4 0.3 1 101 . 9 LEU CD2 C 24.4 0.3 1 102 . 9 LEU N N 119.4 0.2 1 103 . 10 TYR H H 8.26 0.015 1 104 . 10 TYR HA H 4.24 0.03 1 105 . 10 TYR HB2 H 3.20 0.03 2 106 . 10 TYR HD1 H 7.13 0.03 1 107 . 10 TYR HD2 H 7.13 0.03 1 108 . 10 TYR HE1 H 6.76 0.03 1 109 . 10 TYR HE2 H 6.76 0.03 1 110 . 10 TYR C C 178.2 0.3 1 111 . 10 TYR CA C 61.5 0.3 1 112 . 10 TYR CB C 38.4 0.3 1 113 . 10 TYR CD1 C 132.7 0.3 1 114 . 10 TYR CD2 C 132.7 0.3 1 115 . 10 TYR CE1 C 117.8 0.3 1 116 . 10 TYR CE2 C 117.8 0.3 1 117 . 10 TYR N N 118.4 0.2 1 118 . 11 MET H H 8.25 0.015 1 119 . 11 MET HA H 4.15 0.03 1 120 . 11 MET HB2 H 2.26 0.03 2 121 . 11 MET HB3 H 2.33 0.03 2 122 . 11 MET HG2 H 2.65 0.03 2 123 . 11 MET HG3 H 2.80 0.03 2 124 . 11 MET C C 177.6 0.3 1 125 . 11 MET CA C 59.2 0.3 1 126 . 11 MET CB C 33.1 0.3 1 127 . 11 MET CG C 33.3 0.3 1 128 . 11 MET N N 117.7 0.2 1 129 . 12 ALA H H 8.45 0.015 1 130 . 12 ALA HA H 4.07 0.03 1 131 . 12 ALA HB H 1.6 0.03 1 132 . 12 ALA C C 179.3 0.3 1 133 . 12 ALA CA C 55.7 0.3 1 134 . 12 ALA CB C 18.4 0.3 1 135 . 12 ALA N N 120.9 0.2 1 136 . 13 ALA H H 8.29 0.015 1 137 . 13 ALA HA H 4.05 0.03 1 138 . 13 ALA HB H 1.6 0.03 1 139 . 13 ALA C C 179.2 0.3 1 140 . 13 ALA CA C 55.7 0.3 1 141 . 13 ALA CB C 18.5 0.3 1 142 . 13 ALA N N 119.8 0.2 1 143 . 14 ALA H H 8.21 0.015 1 144 . 14 ALA HA H 4.04 0.03 1 145 . 14 ALA HB H 1.6 0.03 1 146 . 14 ALA C C 180.6 0.3 1 147 . 14 ALA CA C 55.8 0.3 1 148 . 14 ALA CB C 18.4 0.3 1 149 . 14 ALA N N 120.5 0.2 1 150 . 15 VAL H H 8.33 0.015 1 151 . 15 VAL HA H 3.71 0.03 1 152 . 15 VAL HB H 2.28 0.03 1 153 . 15 VAL HG1 H 1.0 0.03 2 154 . 15 VAL HG2 H 1.2 0.03 2 155 . 15 VAL C C 178.2 0.3 1 156 . 15 VAL CA C 67.0 0.3 1 157 . 15 VAL CB C 31.8 0.3 1 158 . 15 VAL CG1 C 21.8 0.3 2 159 . 15 VAL CG2 C 23.6 0.3 2 160 . 15 VAL N N 119.0 0.2 1 161 . 16 MET H H 8.34 0.015 1 162 . 16 MET HA H 4.14 0.03 1 163 . 16 MET HB2 H 2.20 0.03 2 164 . 16 MET HB3 H 2.30 0.03 2 165 . 16 MET HG2 H 2.63 0.03 2 166 . 16 MET HG3 H 2.78 0.03 2 167 . 16 MET C C 178.6 0.3 1 168 . 16 MET CA C 59.6 0.3 1 169 . 16 MET CB C 32.9 0.3 1 170 . 16 MET CG C 33.0 0.3 1 171 . 16 MET N N 118.5 0.2 1 172 . 17 MET H H 8.59 0.015 1 173 . 17 MET HA H 4.18 0.03 1 174 . 17 MET HB2 H 2.17 0.03 2 175 . 17 MET HB3 H 2.30 0.03 2 176 . 17 MET HG2 H 2.62 0.03 2 177 . 17 MET HG3 H 2.80 0.03 2 178 . 17 MET C C 178.7 0.3 1 179 . 17 MET CA C 59.2 0.3 1 180 . 17 MET CB C 33.1 0.3 1 181 . 17 MET CG C 33.2 0.3 1 182 . 17 MET N N 117.7 0.2 1 183 . 18 GLY H H 8.39 0.015 1 184 . 18 GLY HA3 H 3.89 0.03 2 185 . 18 GLY C C 175.4 0.3 1 186 . 18 GLY CA C 47.9 0.3 1 187 . 18 GLY N N 107.7 0.2 1 188 . 19 LEU H H 8.52 0.015 1 189 . 19 LEU HA H 4.13 0.03 1 190 . 19 LEU HB2 H 1.54 0.03 2 191 . 19 LEU HB3 H 2.03 0.03 2 192 . 19 LEU HG H 1.98 0.03 1 193 . 19 LEU HD1 H 0.9 0.03 1 194 . 19 LEU HD2 H 0.9 0.03 1 195 . 19 LEU C C 179.7 0.3 1 196 . 19 LEU CA C 58.1 0.3 1 197 . 19 LEU CB C 42.0 0.3 1 198 . 19 LEU CG C 27.3 0.3 1 199 . 19 LEU CD1 C 23.9 0.3 2 200 . 19 LEU CD2 C 26.0 0.3 2 201 . 19 LEU N N 121.2 0.2 1 202 . 20 ALA H H 8.27 0.015 1 203 . 20 ALA HA H 4.14 0.03 1 204 . 20 ALA HB H 1.6 0.03 1 205 . 20 ALA C C 179.2 0.3 1 206 . 20 ALA CA C 55.7 0.3 1 207 . 20 ALA CB C 18.4 0.3 1 208 . 20 ALA N N 121.7 0.2 1 209 . 21 ALA H H 8.22 0.015 1 210 . 21 ALA HA H 4.18 0.03 1 211 . 21 ALA HB H 1.6 0.03 1 212 . 21 ALA C C 180.2 0.3 1 213 . 21 ALA CA C 55.7 0.3 1 214 . 21 ALA CB C 18.5 0.3 1 215 . 21 ALA N N 120.5 0.2 1 216 . 22 ILE H H 8.16 0.015 1 217 . 22 ILE HA H 3.78 0.03 1 218 . 22 ILE HB H 2.05 0.03 1 219 . 22 ILE HG12 H 1.18 0.03 2 220 . 22 ILE HG13 H 1.93 0.03 2 221 . 22 ILE HG2 H 1.0 0.03 1 222 . 22 ILE HD1 H 0.9 0.03 1 223 . 22 ILE C C 178.1 0.3 1 224 . 22 ILE CA C 65.3 0.3 1 225 . 22 ILE CB C 38.4 0.3 1 226 . 22 ILE CG1 C 29.6 0.3 2 227 . 22 ILE CG2 C 17.7 0.3 2 228 . 22 ILE CD1 C 13.6 0.3 1 229 . 22 ILE N N 118.6 0.2 1 230 . 23 GLY H H 8.52 0.015 1 231 . 23 GLY HA2 H 3.88 0.03 2 232 . 23 GLY HA3 H 3.81 0.03 2 233 . 23 GLY C C 176.2 0.3 1 234 . 23 GLY CA C 48.1 0.3 1 235 . 23 GLY N N 106.6 0.2 1 236 . 24 ASP H H 8.64 0.015 1 237 . 24 ASP HA H 4.57 0.03 1 238 . 24 ASP HB2 H 3.18 0.03 2 239 . 24 ASP HB3 H 2.78 0.03 2 240 . 24 ASP C C 176.7 0.3 1 241 . 24 ASP CA C 56.2 0.3 1 242 . 24 ASP CB C 37.8 0.3 1 243 . 24 ASP N N 120.7 0.2 1 244 . 25 ALA H H 8.20 0.015 1 245 . 25 ALA HA H 4.08 0.03 1 246 . 25 ALA HB H 1.7 0.03 1 247 . 25 ALA C C 180.2 0.3 1 248 . 25 ALA CA C 55.9 0.3 1 249 . 25 ALA CB C 18.6 0.3 1 250 . 25 ALA N N 122.4 0.2 1 251 . 26 ILE H H 8.48 0.015 1 252 . 26 ILE HA H 3.79 0.03 1 253 . 26 ILE HB H 2.04 0.03 1 254 . 26 ILE HG12 H 1.17 0.03 2 255 . 26 ILE HG13 H 1.96 0.03 2 256 . 26 ILE HG2 H 1.0 0.03 1 257 . 26 ILE HD1 H 0.9 0.03 1 258 . 26 ILE C C 178.4 0.3 1 259 . 26 ILE CA C 65.2 0.3 1 260 . 26 ILE CB C 38.2 0.3 1 261 . 26 ILE CG1 C 29.6 0.3 2 262 . 26 ILE CG2 C 17.7 0.3 2 263 . 26 ILE CD1 C 13.6 0.3 1 264 . 26 ILE N N 118.6 0.2 1 265 . 27 GLY H H 8.45 0.015 1 266 . 27 GLY HA3 H 3.94 0.03 2 267 . 27 GLY HA2 H 3.80 0.03 2 268 . 27 GLY C C 175.4 0.3 1 269 . 27 GLY CA C 48.2 0.3 1 270 . 27 GLY N N 106.9 0.2 1 271 . 28 ILE H H 8.49 0.015 1 272 . 28 ILE HA H 3.80 0.03 1 273 . 28 ILE HB H 2.03 0.03 1 274 . 28 ILE HG12 H 1.26 0.03 2 275 . 28 ILE HG13 H 1.82 0.03 2 276 . 28 ILE HG2 H 1.0 0.03 1 277 . 28 ILE HD1 H 0.9 0.03 1 278 . 28 ILE C C 178.4 0.3 1 279 . 28 ILE CA C 65.0 0.3 1 280 . 28 ILE CB C 37.8 0.3 1 281 . 28 ILE CG1 C 29.6 0.3 2 282 . 28 ILE CG2 C 17.9 0.3 2 283 . 28 ILE CD1 C 13.6 0.3 1 284 . 28 ILE N N 121.3 0.2 1 285 . 29 GLY H H 8.19 0.015 1 286 . 29 GLY HA3 H 3.91 0.03 2 287 . 29 GLY C C 176.4 0.3 1 288 . 29 GLY CA C 47.9 0.3 1 289 . 29 GLY N N 108.4 0.2 1 290 . 30 ILE H H 8.53 0.015 1 291 . 30 ILE HA H 3.85 0.03 1 292 . 30 ILE HB H 2.07 0.03 1 293 . 30 ILE HG12 H 1.16 0.03 2 294 . 30 ILE HG13 H 1.94 0.03 2 295 . 30 ILE HG2 H 0.9 0.03 1 296 . 30 ILE HD1 H 1.0 0.03 1 297 . 30 ILE C C 178.5 0.3 1 298 . 30 ILE CA C 65.3 0.3 1 299 . 30 ILE CB C 37.9 0.3 1 300 . 30 ILE CG1 C 29.2 0.3 2 301 . 30 ILE CG2 C 17.7 0.3 2 302 . 30 ILE CD1 C 13.4 0.3 1 303 . 30 ILE N N 122.5 0.2 1 304 . 31 LEU H H 8.33 0.015 1 305 . 31 LEU HA H 4.04 0.03 1 306 . 31 LEU HB2 H 1.69 0.03 2 307 . 31 LEU HB3 H 1.92 0.03 2 308 . 31 LEU HG H 1.85 0.03 1 309 . 31 LEU HD1 H 0.9 0.03 1 310 . 31 LEU HD2 H 0.9 0.03 1 311 . 31 LEU C C 179.4 0.3 1 312 . 31 LEU CA C 58.4 0.3 1 313 . 31 LEU CB C 42.0 0.3 1 314 . 31 LEU CG C 27.3 0.3 1 315 . 31 LEU CD1 C 24.4 0.3 1 316 . 31 LEU CD2 C 25.4 0.3 1 317 . 31 LEU N N 120.5 0.2 1 318 . 32 GLY H H 8.94 0.015 1 319 . 32 GLY HA3 H 3.95 0.03 2 320 . 32 GLY C C 176.0 0.3 1 321 . 32 GLY CA C 47.7 0.3 1 322 . 32 GLY N N 106.4 0.2 1 323 . 33 GLY H H 8.34 0.015 1 324 . 33 GLY HA3 H 3.94 0.03 2 325 . 33 GLY C C 175.7 0.3 1 326 . 33 GLY CA C 47.8 0.3 1 327 . 33 GLY N N 108.6 0.2 1 328 . 34 LYS H H 8.27 0.015 1 329 . 34 LYS HA H 4.19 0.03 1 330 . 34 LYS HB2 H 1.91 0.03 2 331 . 34 LYS HB3 H 2.12 0.03 2 332 . 34 LYS HG2 H 1.63 0.03 2 333 . 34 LYS HD2 H 1.73 0.03 1 334 . 34 LYS HE2 H 2.91 0.03 1 335 . 34 LYS HE3 H 2.93 0.03 1 336 . 34 LYS C C 179.4 0.3 1 337 . 34 LYS CA C 58.5 0.3 1 338 . 34 LYS CB C 31.6 0.3 1 339 . 34 LYS CG C 24.9 0.3 1 340 . 34 LYS CD C 28.7 0.3 1 341 . 34 LYS CE C 42.1 0.3 1 342 . 34 LYS N N 120.9 0.2 1 343 . 35 PHE H H 8.42 0.015 1 344 . 35 PHE HA H 4.30 0.03 1 345 . 35 PHE HB2 H 3.39 0.03 2 346 . 35 PHE HB3 H 3.34 0.03 2 347 . 35 PHE HD1 H 7.27 0.03 1 348 . 35 PHE HD2 H 7.27 0.03 1 349 . 35 PHE HE1 H 7.28 0.03 1 350 . 35 PHE HE2 H 7.28 0.03 1 351 . 35 PHE HZ H 7.22 0.03 1 352 . 35 PHE C C 177.8 0.3 1 353 . 35 PHE CA C 61.5 0.3 1 354 . 35 PHE CB C 39.1 0.3 1 355 . 35 PHE CD1 C 131.9 0.3 1 356 . 35 PHE CD2 C 131.9 0.3 1 357 . 35 PHE CE1 C 130.7 0.3 1 358 . 35 PHE CE2 C 130.7 0.3 1 359 . 35 PHE CZ C 129.5 0.3 1 360 . 35 PHE N N 120.7 0.2 1 361 . 36 LEU H H 8.30 0.015 1 362 . 36 LEU HA H 4.00 0.03 1 363 . 36 LEU HB2 H 1.67 0.03 2 364 . 36 LEU HB3 H 1.98 0.03 2 365 . 36 LEU HG H 1.96 0.03 1 366 . 36 LEU HD1 H 1.0 0.03 1 367 . 36 LEU HD2 H 1.0 0.03 1 368 . 36 LEU C C 178.7 0.3 1 369 . 36 LEU CA C 58.2 0.3 1 370 . 36 LEU CB C 42.1 0.3 1 371 . 36 LEU CG C 27.3 0.3 1 372 . 36 LEU CD1 C 25.4 0.3 1 373 . 36 LEU CD2 C 23.4 0.3 1 374 . 36 LEU N N 119.6 0.2 1 375 . 37 GLU H H 8.26 0.015 1 376 . 37 GLU HA H 3.95 0.03 1 377 . 37 GLU HB2 H 2.17 0.03 2 378 . 37 GLU HB3 H 2.27 0.03 2 379 . 37 GLU HG2 H 2.33 0.03 2 380 . 37 GLU HG3 H 2.57 0.03 2 381 . 37 GLU C C 178.5 0.3 1 382 . 37 GLU CA C 59.2 0.3 1 383 . 37 GLU CB C 29.2 0.3 1 384 . 37 GLU CG C 34.9 0.3 1 385 . 37 GLU N N 117.8 0.2 1 386 . 38 GLY H H 8.06 0.015 1 387 . 38 GLY HA3 H 3.80 0.03 1 388 . 38 GLY HA2 H 3.80 0.03 1 389 . 38 GLY C C 175.7 0.3 1 390 . 38 GLY CA C 47.1 0.3 1 391 . 38 GLY N N 105.0 0.2 1 392 . 39 ALA H H 8.16 0.015 1 393 . 39 ALA HA H 4.06 0.03 1 394 . 39 ALA HB H 1.4 0.03 1 395 . 39 ALA C C 178.6 0.3 1 396 . 39 ALA CA C 54.6 0.3 1 397 . 39 ALA CB C 18.5 0.3 1 398 . 39 ALA N N 123.8 0.2 1 399 . 40 ALA H H 7.91 0.015 1 400 . 40 ALA HA H 4.17 0.03 1 401 . 40 ALA HB H 1.5 0.03 1 402 . 40 ALA C C 177.8 0.3 1 403 . 40 ALA CA C 53.8 0.3 1 404 . 40 ALA CB C 18.9 0.3 1 405 . 40 ALA N N 117.5 0.2 1 406 . 41 ARG H H 7.50 0.015 1 407 . 41 ARG HA H 4.33 0.03 1 408 . 41 ARG HB2 H 1.87 0.03 2 409 . 41 ARG HB3 H 2.04 0.03 2 410 . 41 ARG HG2 H 1.71 0.03 2 411 . 41 ARG HG3 H 1.84 0.03 2 412 . 41 ARG HD2 H 3.21 0.03 2 413 . 41 ARG C C 176.0 0.3 1 414 . 41 ARG CA C 56.2 0.3 1 415 . 41 ARG CB C 30.9 0.3 1 416 . 41 ARG CG C 27.7 0.3 1 417 . 41 ARG CD C 43.7 0.3 1 418 . 41 ARG NE N 84.2 0.2 1 419 . 41 ARG HE H 7.56 0.03 1 420 . 41 ARG N N 114.0 0.2 1 421 . 42 GLN H H 7.72 0.015 1 422 . 42 GLN HA H 4.60 0.03 1 423 . 42 GLN HB2 H 2.07 0.03 2 424 . 42 GLN HB3 H 2.23 0.03 2 425 . 42 GLN C C 178.7 0.3 1 426 . 42 GLN HG2 H 2.43 0.03 2 427 . 42 GLN HE21 H 6.53 0.03 1 428 . 42 GLN HE22 H 7.60 0.03 1 429 . 42 GLN NE2 N 109.2 0.2 1 430 . 42 GLN CA C 54.9 0.3 1 431 . 42 GLN CB C 29.2 0.3 1 432 . 42 GLN CG C 34.0 0.3 1 433 . 42 GLN N N 118.6 0.2 1 434 . 43 PRO HA H 4.42 0.03 1 435 . 43 PRO HB2 H 1.97 0.03 2 436 . 43 PRO HB3 H 2.32 0.03 2 437 . 43 PRO HG2 H 2.04 0.03 2 438 . 43 PRO HD2 H 3.73 0.03 1 439 . 43 PRO HD3 H 3.75 0.03 1 440 . 43 PRO C C 176.9 0.3 1 441 . 43 PRO CA C 64.7 0.3 1 442 . 43 PRO CB C 31.9 0.3 1 443 . 43 PRO CG C 27.8 0.3 1 444 . 43 PRO CD C 50.5 0.3 1 445 . 44 ASP H H 8.39 0.015 1 446 . 44 ASP HA H 4.56 0.03 1 447 . 44 ASP HB2 H 2.85 0.03 1 448 . 44 ASP HB3 H 2.85 0.03 1 449 . 44 ASP C C 175.7 0.3 1 450 . 44 ASP CA C 54.4 0.3 1 451 . 44 ASP CB C 38.8 0.3 1 452 . 44 ASP N N 115.6 0.2 1 453 . 45 LEU H H 8.04 0.015 1 454 . 45 LEU HA H 4.27 0.03 1 455 . 45 LEU HB2 H 1.69 0.03 2 456 . 45 LEU HB3 H 1.81 0.03 2 457 . 45 LEU HG H 1.75 0.03 1 458 . 45 LEU HD1 H 0.9 0.03 2 459 . 45 LEU HD2 H 1.0 0.03 2 460 . 45 LEU C C 178.0 0.3 1 461 . 45 LEU CA C 56.7 0.3 1 462 . 45 LEU CB C 42.9 0.3 1 463 . 45 LEU CG C 27.3 0.3 1 464 . 45 LEU CD1 C 24.3 0.3 1 465 . 45 LEU CD2 C 25.4 0.3 1 466 . 45 LEU N N 119.0 0.2 1 467 . 46 ILE H H 8.08 0.015 1 468 . 46 ILE HA H 3.90 0.03 1 469 . 46 ILE HB H 2.27 0.03 1 470 . 46 ILE C C 175.2 0.3 1 471 . 46 ILE HG12 H 1.28 0.03 2 472 . 46 ILE HG13 H 1.77 0.03 2 473 . 46 ILE HD1 H 1.0 0.03 1 474 . 46 ILE HG2 H 0.9 0.03 1 475 . 46 ILE CA C 66.7 0.3 1 476 . 46 ILE CB C 35.2 0.3 1 477 . 46 ILE CG1 C 30.1 0.3 2 478 . 46 ILE CG2 C 17.7 0.3 2 479 . 46 ILE N N 118.1 0.2 1 480 . 47 PRO HA H 4.27 0.03 1 481 . 47 PRO HB2 H 1.90 0.03 2 482 . 47 PRO HB3 H 2.37 0.03 2 483 . 47 PRO HG2 H 2.00 0.03 2 484 . 47 PRO HG3 H 2.21 0.03 2 485 . 47 PRO HD2 H 3.65 0.03 2 486 . 47 PRO HD3 H 3.77 0.03 2 487 . 47 PRO C C 179.0 0.3 1 488 . 47 PRO CA C 66.3 0.3 1 489 . 47 PRO CB C 31.4 0.3 1 490 . 47 PRO CG C 28.7 0.3 1 491 . 47 PRO CD C 49.9 0.3 1 492 . 48 LEU H H 7.42 0.015 1 493 . 48 LEU HA H 4.15 0.03 1 494 . 48 LEU HB2 H 1.77 0.03 2 495 . 48 LEU HB3 H 1.89 0.03 2 496 . 48 LEU HG H 1.76 0.03 1 497 . 48 LEU HD1 H 1.0 0.03 1 498 . 48 LEU C C 178.5 0.3 1 499 . 48 LEU CA C 58.5 0.3 1 500 . 48 LEU CB C 42.1 0.3 1 501 . 48 LEU CG C 27.7 0.3 1 502 . 48 LEU CD1 C 24.9 0.3 1 503 . 48 LEU N N 118.5 0.2 1 504 . 49 LEU H H 8.31 0.015 1 505 . 49 LEU HA H 4.13 0.03 1 506 . 49 LEU HB2 H 1.62 0.03 2 507 . 49 LEU HB3 H 1.92 0.03 2 508 . 49 LEU HG H 1.82 0.03 1 509 . 49 LEU HD1 H 0.9 0.03 1 510 . 49 LEU HD2 H 0.9 0.03 1 511 . 49 LEU C C 179.2 0.3 1 512 . 49 LEU CA C 58.2 0.3 1 513 . 49 LEU CB C 42.1 0.3 1 514 . 49 LEU CG C 27.1 0.3 1 515 . 49 LEU CD1 C 25.5 0.3 1 516 . 49 LEU CD2 C 23.7 0.3 1 517 . 49 LEU N N 120.5 0.2 1 518 . 50 ARG H H 8.58 0.015 1 519 . 50 ARG HA H 3.98 0.03 1 520 . 50 ARG HB2 H 1.93 0.03 1 521 . 50 ARG HB3 H 1.93 0.03 1 522 . 50 ARG HG2 H 1.65 0.03 2 523 . 50 ARG HG3 H 1.85 0.03 2 524 . 50 ARG HD2 H 3.18 0.03 1 525 . 50 ARG C C 178.0 0.3 1 526 . 50 ARG CA C 60.0 0.3 1 527 . 50 ARG CB C 30.6 0.3 1 528 . 50 ARG CG C 28.2 0.3 1 529 . 50 ARG CD C 44.0 0.3 1 530 . 50 ARG HE H 7.46 0.03 1 531 . 50 ARG NE N 83.6 0.2 1 532 . 50 ARG N N 117.6 0.2 1 533 . 51 THR H H 7.87 0.015 1 534 . 51 THR HA H 4.01 0.03 1 535 . 51 THR HB H 4.42 0.03 1 536 . 51 THR HG2 H 1.4 0.03 1 537 . 51 THR C C 175.8 0.3 1 538 . 51 THR CA C 67.7 0.3 1 539 . 51 THR CB C 68.8 0.3 1 540 . 51 THR CG2 C 21.9 0.3 1 541 . 51 THR N N 114.8 0.2 1 542 . 52 GLN H H 8.24 0.015 1 543 . 52 GLN HA H 4.02 0.03 1 544 . 52 GLN HB2 H 2.26 0.03 2 545 . 52 GLN HB3 H 2.36 0.03 2 546 . 52 GLN HG2 H 2.38 0.03 2 547 . 52 GLN HG3 H 2.53 0.03 2 548 . 52 GLN HE21 H 6.31 0.03 2 549 . 52 GLN HE22 H 6.84 0.03 2 550 . 52 GLN NE2 N 105.4 0.2 1 551 . 52 GLN C C 177.4 0.3 1 552 . 52 GLN CA C 59.9 0.3 1 553 . 52 GLN CB C 28.9 0.3 1 554 . 52 GLN CG C 34.8 0.3 1 555 . 52 GLN N N 119.9 0.2 1 556 . 53 PHE H H 8.35 0.015 1 557 . 53 PHE HA H 4.16 0.03 1 558 . 53 PHE HB2 H 3.23 0.03 2 559 . 53 PHE HB3 H 3.38 0.03 2 560 . 53 PHE HD1 H 7.04 0.03 1 561 . 53 PHE HD2 H 7.04 0.03 1 562 . 53 PHE HE1 H 7.24 0.03 1 563 . 53 PHE HE2 H 7.24 0.03 1 564 . 53 PHE HZ H 7.22 0.03 1 565 . 53 PHE C C 176.7 0.3 1 566 . 53 PHE CA C 61.8 0.3 1 567 . 53 PHE CB C 39.2 0.3 1 568 . 53 PHE CD1 C 131.7 0.3 1 569 . 53 PHE CD2 C 131.7 0.3 1 570 . 53 PHE CE1 C 131.0 0.3 1 571 . 53 PHE CE2 C 131.0 0.3 1 572 . 53 PHE CZ C 129.3 0.3 1 573 . 53 PHE N N 118.5 0.2 1 574 . 54 PHE H H 8.13 0.015 1 575 . 54 PHE HA H 4.19 0.03 1 576 . 54 PHE HB2 H 3.36 0.03 2 577 . 54 PHE HB3 H 3.34 0.03 2 578 . 54 PHE HD1 H 7.37 0.03 1 579 . 54 PHE HD2 H 7.37 0.03 1 580 . 54 PHE HE1 H 7.34 0.03 1 581 . 54 PHE HE2 H 7.34 0.03 1 582 . 54 PHE HZ H 7.28 0.03 1 583 . 54 PHE C C 178.1 0.3 1 584 . 54 PHE CA C 61.8 0.3 1 585 . 54 PHE CB C 39.3 0.3 1 586 . 54 PHE CD1 C 131.8 0.3 1 587 . 54 PHE CD2 C 131.8 0.3 1 588 . 54 PHE CE1 C 131.2 0.3 1 589 . 54 PHE CE2 C 131.2 0.3 1 590 . 54 PHE CZ C 129.5 0.3 1 591 . 54 PHE N N 117.7 0.2 1 592 . 55 ILE H H 8.20 0.015 1 593 . 55 ILE HA H 3.76 0.03 1 594 . 55 ILE HB H 2.08 0.03 1 595 . 55 ILE HG12 H 1.24 0.03 2 596 . 55 ILE HG13 H 1.99 0.03 2 597 . 55 ILE HG2 H 1.0 0.03 1 598 . 55 ILE HD1 H 0.9 0.03 1 599 . 55 ILE C C 178.0 0.3 1 600 . 55 ILE CA C 65.5 0.3 1 601 . 55 ILE CB C 38.0 0.3 1 602 . 55 ILE CG1 C 29.6 0.3 2 603 . 55 ILE CG2 C 17.8 0.3 2 604 . 55 ILE CD1 C 13.9 0.3 1 605 . 55 ILE N N 119.7 0.2 1 606 . 56 VAL H H 8.25 0.015 1 607 . 56 VAL HA H 3.56 0.03 1 608 . 56 VAL HB H 2.12 0.03 1 609 . 56 VAL HG1 H 0.9 0.03 2 610 . 56 VAL HG2 H 1.1 0.03 2 611 . 56 VAL C C 177.6 0.3 1 612 . 56 VAL CA C 67.6 0.3 1 613 . 56 VAL CB C 31.7 0.3 1 614 . 56 VAL CG1 C 21.9 0.3 2 615 . 56 VAL CG2 C 23.7 0.3 2 616 . 56 VAL N N 119.1 0.2 1 617 . 57 MET H H 8.29 0.015 1 618 . 57 MET HA H 4.13 0.03 1 619 . 57 MET HB2 H 1.95 0.03 2 620 . 57 MET HB3 H 1.85 0.03 2 621 . 57 MET HG2 H 2.15 0.03 2 622 . 57 MET HG3 H 2.24 0.03 2 623 . 57 MET C C 179.1 0.3 1 624 . 57 MET CA C 58.0 0.3 1 625 . 57 MET CB C 32.2 0.3 1 626 . 57 MET CG C 32.4 0.3 1 627 . 57 MET N N 116.8 0.2 1 628 . 58 GLY H H 8.19 0.015 1 629 . 58 GLY HA3 H 3.82 0.03 2 630 . 58 GLY HA2 H 3.88 0.03 2 631 . 58 GLY C C 175.5 0.3 1 632 . 58 GLY CA C 47.6 0.3 1 633 . 58 GLY N N 107.4 0.2 1 634 . 59 LEU H H 8.15 0.015 1 635 . 59 LEU HA H 4.15 0.03 1 636 . 59 LEU HB2 H 1.62 0.03 2 637 . 59 LEU HB3 H 2.02 0.03 2 638 . 59 LEU HG H 1.92 0.03 1 639 . 59 LEU HD1 H 0.9 0.03 1 640 . 59 LEU HD2 H 0.9 0.03 1 641 . 59 LEU C C 179.1 0.3 1 642 . 59 LEU CA C 58.2 0.3 1 643 . 59 LEU CB C 42.4 0.3 1 644 . 59 LEU CG C 27.3 0.3 1 645 . 59 LEU CD1 C 23.9 0.3 1 646 . 59 LEU CD2 C 25.8 0.3 1 647 . 59 LEU N N 122.2 0.2 1 648 . 60 VAL H H 8.35 0.015 1 649 . 60 VAL HA H 3.75 0.03 1 650 . 60 VAL HB H 2.22 0.03 1 651 . 60 VAL HG1 H 1.0 0.03 2 652 . 60 VAL HG2 H 1.1 0.03 2 653 . 60 VAL C C 177.5 0.3 1 654 . 60 VAL CA C 66.1 0.3 1 655 . 60 VAL CB C 31.9 0.3 1 656 . 60 VAL CG1 C 21.6 0.3 2 657 . 60 VAL CG2 C 23.0 0.3 2 658 . 60 VAL N N 116.3 0.2 1 659 . 61 ASN H H 7.69 0.015 1 660 . 61 ASN HA H 4.62 0.03 1 661 . 61 ASN HB2 H 2.83 0.03 2 662 . 61 ASN HB3 H 2.74 0.03 2 663 . 61 ASN HD21 H 7.63 0.03 2 664 . 61 ASN HD22 H 6.37 0.03 2 665 . 61 ASN ND2 N 109.4 0.2 1 666 . 61 ASN C C 175.5 0.3 1 667 . 61 ASN CA C 55.5 0.3 1 668 . 61 ASN CB C 40.1 0.3 1 669 . 61 ASN N N 114.8 0.2 1 670 . 62 ALA H H 7.87 0.015 1 671 . 62 ALA HA H 4.30 0.03 1 672 . 62 ALA HB H 1.6 0.03 1 673 . 62 ALA C C 178.7 0.3 1 674 . 62 ALA CA C 54.4 0.3 1 675 . 62 ALA CB C 19.5 0.3 1 676 . 62 ALA N N 119.9 0.2 1 677 . 63 ILE H H 7.88 0.015 1 678 . 63 ILE HA H 3.86 0.03 1 679 . 63 ILE HB H 2.22 0.03 1 680 . 63 ILE C C 175.0 0.3 1 681 . 63 ILE HG12 H 1.28 0.03 2 682 . 63 ILE HG13 H 1.96 0.03 2 683 . 63 ILE HG2 H 1.0 0.03 1 684 . 63 ILE CA C 67.2 0.3 1 685 . 63 ILE CB C 35.8 0.3 1 686 . 63 ILE CG1 C 30.1 0.3 2 687 . 63 ILE CG2 C 17.7 0.3 2 688 . 63 ILE CD1 C 13.3 0.3 1 689 . 63 ILE HD1 H 1.0 0.3 1 690 . 63 ILE N N 116.7 0.2 1 691 . 64 PRO HA H 4.29 0.03 1 692 . 64 PRO HB2 H 1.90 0.03 2 693 . 64 PRO HB3 H 2.33 0.03 2 694 . 64 PRO HG2 H 1.94 0.03 2 695 . 64 PRO HG3 H 2.28 0.03 2 696 . 64 PRO HD2 H 3.65 0.03 2 697 . 64 PRO HD3 H 3.85 0.03 2 698 . 64 PRO C C 177.7 0.3 1 699 . 64 PRO CA C 66.3 0.3 1 700 . 64 PRO CB C 31.4 0.3 1 701 . 64 PRO CG C 28.7 0.3 1 702 . 64 PRO CD C 49.9 0.3 1 703 . 65 MET H H 7.20 0.015 1 704 . 65 MET HA H 4.17 0.03 1 705 . 65 MET HB2 H 2.20 0.03 2 706 . 65 MET HB3 H 2.32 0.03 2 707 . 65 MET HG2 H 2.60 0.03 2 708 . 65 MET HG3 H 2.79 0.03 2 709 . 65 MET C C 178.6 0.3 1 710 . 65 MET CA C 59.1 0.3 1 711 . 65 MET CB C 33.1 0.3 1 712 . 65 MET CG C 33.0 0.3 1 713 . 65 MET N N 113.5 0.2 1 714 . 66 ILE H H 8.22 0.015 1 715 . 66 ILE HA H 3.77 0.03 1 716 . 66 ILE HB H 2.05 0.03 1 717 . 66 ILE HG12 H 1.16 0.03 2 718 . 66 ILE HG13 H 1.82 0.03 2 719 . 66 ILE HG2 H 1.0 0.03 1 720 . 66 ILE HD1 H 0.9 0.03 1 721 . 66 ILE C C 177.5 0.3 1 722 . 66 ILE CA C 64.9 0.3 1 723 . 66 ILE CB C 38.0 0.3 1 724 . 66 ILE CG1 C 29.5 0.3 2 725 . 66 ILE CG2 C 17.8 0.3 2 726 . 66 ILE CD1 C 13.3 0.3 1 727 . 66 ILE N N 120.5 0.2 1 728 . 67 ALA H H 8.32 0.015 1 729 . 67 ALA HA H 4.05 0.03 1 730 . 67 ALA HB H 1.6 0.03 1 731 . 67 ALA C C 180.1 0.3 1 732 . 67 ALA CA C 56.0 0.3 1 733 . 67 ALA CB C 18.8 0.3 1 734 . 67 ALA N N 121.0 0.2 1 735 . 68 VAL H H 8.08 0.015 1 736 . 68 VAL HA H 3.77 0.03 1 737 . 68 VAL HB H 2.24 0.03 1 738 . 68 VAL HG1 H 1.0 0.03 2 739 . 68 VAL HG2 H 1.2 0.03 2 740 . 68 VAL C C 178.1 0.3 1 741 . 68 VAL CA C 66.7 0.3 1 742 . 68 VAL CB C 32.2 0.3 1 743 . 68 VAL CG1 C 21.6 0.3 2 744 . 68 VAL CG2 C 23.6 0.3 2 745 . 68 VAL N N 117.2 0.2 1 746 . 69 GLY H H 8.24 0.015 1 747 . 69 GLY HA3 H 3.88 0.03 2 748 . 69 GLY C C 175.7 0.3 1 749 . 69 GLY CA C 48.2 0.3 1 750 . 69 GLY N N 107.1 0.2 1 751 . 70 LEU H H 8.71 0.015 1 752 . 70 LEU HA H 4.27 0.03 1 753 . 70 LEU HB2 H 1.70 0.03 2 754 . 70 LEU HB3 H 1.86 0.03 2 755 . 70 LEU HG H 1.85 0.03 1 756 . 70 LEU HD1 H 0.9 0.03 1 757 . 70 LEU HD2 H 0.9 0.03 1 758 . 70 LEU C C 178.9 0.3 1 759 . 70 LEU CA C 58.1 0.3 1 760 . 70 LEU CB C 42.2 0.3 1 761 . 70 LEU CG C 27.3 0.3 1 762 . 70 LEU CD1 C 24.2 0.3 1 763 . 70 LEU CD2 C 25.4 0.3 1 764 . 70 LEU N N 121.6 0.2 1 765 . 71 GLY H H 8.25 0.015 1 766 . 71 GLY HA3 H 3.86 0.03 2 767 . 71 GLY C C 175.6 0.3 1 768 . 71 GLY CA C 48.0 0.3 1 769 . 71 GLY N N 106.2 0.2 1 770 . 72 LEU H H 8.42 0.015 1 771 . 72 LEU HA H 4.12 0.03 1 772 . 72 LEU HB2 H 1.54 0.03 2 773 . 72 LEU HB3 H 2.04 0.03 2 774 . 72 LEU HG H 1.94 0.03 1 775 . 72 LEU HD2 H 0.9 0.03 1 776 . 72 LEU HD1 H 0.9 0.03 1 777 . 72 LEU C C 178.3 0.3 1 778 . 72 LEU CA C 58.2 0.3 1 779 . 72 LEU CB C 42.3 0.3 1 780 . 72 LEU CG C 27.2 0.3 1 781 . 72 LEU CD1 C 23.6 0.3 1 782 . 72 LEU CD2 C 26.2 0.3 1 783 . 72 LEU N N 121.2 0.2 1 784 . 73 TYR H H 8.13 0.015 1 785 . 73 TYR HA H 4.15 0.03 1 786 . 73 TYR HB2 H 3.23 0.03 2 787 . 73 TYR HB3 H 3.38 0.03 2 788 . 73 TYR HD1 H 7.06 0.03 1 789 . 73 TYR HD2 H 7.06 0.03 1 790 . 73 TYR HE1 H 6.75 0.03 1 791 . 73 TYR HE2 H 6.75 0.03 1 792 . 73 TYR C C 177.7 0.3 1 793 . 73 TYR CA C 62.4 0.3 1 794 . 73 TYR CB C 38.7 0.3 1 795 . 73 TYR CD1 C 132.9 0.3 1 796 . 73 TYR CD2 C 132.9 0.3 1 797 . 73 TYR CE1 C 117.9 0.3 1 798 . 73 TYR CE2 C 117.9 0.3 1 799 . 73 TYR N N 119.0 0.2 1 800 . 74 VAL H H 8.36 0.015 1 801 . 74 VAL HA H 3.53 0.03 1 802 . 74 VAL HB H 2.27 0.03 1 803 . 74 VAL HG1 H 1.0 0.03 2 804 . 74 VAL HG2 H 1.2 0.03 2 805 . 74 VAL C C 177.5 0.3 1 806 . 74 VAL CA C 67.0 0.3 1 807 . 74 VAL CB C 31.8 0.3 1 808 . 74 VAL CG1 C 22.1 0.3 2 809 . 74 VAL CG2 C 23.4 0.3 2 810 . 74 VAL N N 117.5 0.2 1 811 . 75 MET H H 8.05 0.015 1 812 . 75 MET HA H 4.01 0.03 1 813 . 75 MET HB2 H 2.00 0.03 2 814 . 75 MET HB3 H 2.18 0.03 2 815 . 75 MET HG2 H 2.38 0.03 2 816 . 75 MET HG3 H 2.58 0.03 2 817 . 75 MET C C 177.7 0.3 1 818 . 75 MET CA C 59.2 0.3 1 819 . 75 MET CB C 32.8 0.3 1 820 . 75 MET CG C 34.9 0.3 1 821 . 75 MET N N 117.0 0.2 1 822 . 76 PHE H H 8.13 0.015 1 823 . 76 PHE HA H 4.39 0.03 1 824 . 76 PHE HB2 H 3.08 0.03 2 825 . 76 PHE HB3 H 3.17 0.03 2 826 . 76 PHE C C 176.9 0.3 1 827 . 76 PHE HD1 H 7.30 0.03 1 828 . 76 PHE HD2 H 7.30 0.03 1 829 . 76 PHE HE1 H 7.24 0.03 1 830 . 76 PHE HE2 H 7.24 0.03 1 831 . 76 PHE HZ H 7.20 0.03 1 832 . 76 PHE CA C 60.1 0.3 1 833 . 76 PHE CB C 39.5 0.3 1 834 . 76 PHE CD1 C 131.6 0.3 1 835 . 76 PHE CD2 C 131.6 0.3 1 836 . 76 PHE CE1 C 130.7 0.3 1 837 . 76 PHE CE2 C 130.7 0.3 1 838 . 76 PHE CZ C 129.0 0.3 1 839 . 76 PHE N N 115.5 0.2 1 840 . 77 ALA H H 8.25 0.015 1 841 . 77 ALA HA H 4.12 0.03 1 842 . 77 ALA HB H 1.3 0.03 1 843 . 77 ALA C C 178.7 0.3 1 844 . 77 ALA CA C 54.3 0.3 1 845 . 77 ALA CB C 19.1 0.3 1 846 . 77 ALA N N 120.9 0.2 1 847 . 78 VAL H H 7.75 0.015 1 848 . 78 VAL HA H 4.12 0.03 1 849 . 78 VAL HB H 2.26 0.03 1 850 . 78 VAL HG1 H 1.0 0.03 1 851 . 78 VAL HG2 H 1.0 0.03 1 852 . 78 VAL C C 175.6 0.3 1 853 . 78 VAL CA C 62.9 0.3 1 854 . 78 VAL CB C 32.7 0.3 1 855 . 78 VAL CG1 C 21.0 0.3 2 856 . 78 VAL CG2 C 21.5 0.3 2 857 . 78 VAL N N 112.9 0.2 1 858 . 79 ALA H H 7.72 0.015 1 859 . 79 ALA HA H 4.26 0.03 1 860 . 79 ALA HB H 1.4 0.03 1 861 . 79 ALA CA C 52.1 0.3 1 862 . 79 ALA CB C 18.9 0.3 1 863 . 79 ALA N N 124.4 0.2 1 stop_ save_