data_5119 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Investigations of Subunit c of the ATP Synthase from Propionigenium modestum in Chloroform/methanol/water (4:4:1) ; _BMRB_accession_number 5119 _BMRB_flat_file_name bmr5119.str _Entry_type original _Submission_date 2001-08-23 _Accession_date 2001-08-23 _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 Matthey Ulrich . . 2 Braun Daniel . . 3 Dimroth Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 436 "13C chemical shifts" 266 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4316 'The protein was meassured in dodecyl sulfate micelle system.' stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Investigations of Subunit c of the ATP Synthase from Propionigenium modestum in Chloroform/methanol/water (4:4:1) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21950387 _PubMed_ID 11952796 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Matthey Ulrich . . 2 Braun Daniel . . 3 Dimroth Peter . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 269 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1942 _Page_last 1946 _Year 2002 _Details . loop_ _Keyword 'ATP synthase' 'NMR spectroscopy' 'Propionigenium modestum' 'stable isotope labeling' 'subunit c' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Matthey U, Kaim G, Braun D, Wuthrich K, Dimroth P. NMR studies of subunit c of the ATP synthase from Propionigenium modestum in dodecylsulphate micelles. Eur J Biochem. 1999 Apr;261(2):459-67. ; _Citation_title 'NMR studies of subunit c of the ATP synthase from Propionigenium modestum in dodecylsulphate micelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10215857 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Matthey U . . 2 Kaim G . . 3 Braun D . . 4 Wuthrich K . . 5 Dimroth P . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European journal of biochemistry / FEBS' _Journal_volume 261 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 459 _Page_last 467 _Year 1999 _Details ; The structure of the Na+, Li+ or H+-binding c subunit of the ATP synthase from Propionigenium modestum was studied by NMR. Subunit c in dodecylsulphate micelles consists of four alpha-helical segments, I-IV, that are connected by short linker peptides with non-regular secondary structures. We propose that helices I (V4-I26) and IV (I69-V85) are membrane-spanning structures, and that helices II and III and the intervening hydrophilic loop are located in the cytoplasm. The Na+-binding residues Q32, E65 and S66 are located in the I-->II and III-->IV helix connections, probably near the membrane surface on the cytoplasmic side. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Rastogi VK, Girvin ME. Structural changes linked to proton translocation by subunit c of the ATP synthase. Nature. 1999 Nov 18;402(6759):263-8. ; _Citation_title 'Structural changes linked to proton translocation by subunit c of the ATP synthase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10580496 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rastogi 'V K' K. . 2 Girvin 'M E' E. . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 402 _Journal_issue 6759 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 263 _Page_last 268 _Year 1999 _Details ; F1F0 ATP synthases use a transmembrane proton gradient to drive the synthesis of cellular ATP. The structure of the cytosolic F1 portion of the enzyme and the basic mechanism of ATP hydrolysis by F1 are now well established, but how proton translocation through the transmembrane F0 portion drives these catalytic changes is less clear. Here we describe the structural changes in the proton-translocating F0 subunit c that are induced by deprotonating the specific aspartic acid involved in proton transport. Conformational changes between the protonated and deprotonated forms of subunit c provide the structural basis for an explicit mechanism to explain coupling of proton translocation by F0 to the rotation of subunits within the core of F1. Rotation of these subunits within F1 causes the catalytic conformational changes in the active sites of F1 that result in ATP synthesis. ; save_ save_ref_3 _Saveframe_category citation _Citation_full ; Girvin ME, Rastogi VK, Abildgaard F, Markley JL, Fillingame RH. Solution structure of the transmembrane H+-transporting subunit c of the F1F0 ATP synthase. Biochemistry. 1998 Jun 23;37(25):8817-24. ; _Citation_title 'Solution structure of the transmembrane H+-transporting subunit c of the F1F0 ATP synthase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9636021 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Girvin 'M E' E. . 2 Rastogi 'V K' K. . 3 Abildgaard F . . 4 Markley 'J L' L. . 5 Fillingame 'R H' H. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 37 _Journal_issue 25 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 8817 _Page_last 8824 _Year 1998 _Details ; Subunit c is the H+-translocating component of the F1F0 ATP synthase complex. H+ transport is coupled to conformational changes that ultimately lead to ATP synthesis by the enzyme. The properties of the monomeric subunit in a single-phase solution of chloroform-methanol-water (4:4:1) have been shown to mimic those of the protein in the native complex. Triple resonance NMR experiments were used to determine the complete structure of monomeric subunit c in this solvent mixture. The structure of the protein was defined by >2000 interproton distances, 64 (3)JN alpha, and 43 hydrogen-bonding NMR-derived restraints. The root mean squared deviation for the backbone atoms of the two transmembrane helices was 0.63 A. The protein folds as a hairpin of two antiparallel helical segments, connected by a short structured loop. The conserved Arg41-Gln42-Pro43 form the top of this loop. The essential H+-transporting Asp61 residue is located at a slight break in the middle of the C-terminal helix, just prior to Pro64. The C-terminal helix changes direction by 30 +/- 5 degrees at the conserved Pro64. In its protonated form, the Asp61 lies in a cavity created by the absence of side chains at Gly23 and Gly27 in the N-terminal helix. The shape and charge distribution of the molecular surface of the monomeric protein suggest a packing arrangement for the oligomeric protein in the F0 complex, with the front face of one monomer packing favorably against the back face of a second monomer. The packing suggests that the proton (cation) binding site lies between packed pairs of adjacent subunit c. ; save_ ################################## # Molecular system description # ################################## save_system_subunit_c _Saveframe_category molecular_system _Mol_system_name 'subunit c of ATP synthase' _Abbreviation_common 'subunit c' _Enzyme_commission_number 3.6.1.37 loop_ _Mol_system_component_name _Mol_label 'ATP synthase subunit c' $ATP_subunit_c stop_ _System_molecular_weight . _System_physical_state 'molten globule' _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'ion-binding subunit of the Na+-translocating F1F0 ATP synthase from Propionigenium modestum' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ATP_subunit_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ATP synthase subunit c' _Name_variant proteolipid _Abbreviation_common 'subunit c' _Molecular_mass 8371 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MDMVLAKTVVLAASAVGAGA AMIAGIGPGVGQGYAAGKAV ESVARQPEAKGDIISTMVLG QAIAESTGIYSLVIALILLY ANPFVGLLG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 MET 4 VAL 5 LEU 6 ALA 7 LYS 8 THR 9 VAL 10 VAL 11 LEU 12 ALA 13 ALA 14 SER 15 ALA 16 VAL 17 GLY 18 ALA 19 GLY 20 ALA 21 ALA 22 MET 23 ILE 24 ALA 25 GLY 26 ILE 27 GLY 28 PRO 29 GLY 30 VAL 31 GLY 32 GLN 33 GLY 34 TYR 35 ALA 36 ALA 37 GLY 38 LYS 39 ALA 40 VAL 41 GLU 42 SER 43 VAL 44 ALA 45 ARG 46 GLN 47 PRO 48 GLU 49 ALA 50 LYS 51 GLY 52 ASP 53 ILE 54 ILE 55 SER 56 THR 57 MET 58 VAL 59 LEU 60 GLY 61 GLN 62 ALA 63 ILE 64 ALA 65 GLU 66 SER 67 THR 68 GLY 69 ILE 70 TYR 71 SER 72 LEU 73 VAL 74 ILE 75 ALA 76 LEU 77 ILE 78 LEU 79 LEU 80 TYR 81 ALA 82 ASN 83 PRO 84 PHE 85 VAL 86 GLY 87 LEU 88 LEU 89 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 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 4316 ATP_synthase_subunit_c_monomer 100.00 89 100.00 100.00 3.52e-51 EMBL CAA37840 "ATPase subunit c [Propionigenium modestum]" 100.00 89 100.00 100.00 3.52e-51 EMBL CAA37912 "unnamed protein product [Propionigenium modestum]" 100.00 89 100.00 100.00 3.52e-51 EMBL CAA41369 "F0 subunit [Propionigenium modestum]" 100.00 89 100.00 100.00 3.52e-51 EMBL CAA46895 "ATPase c subunit [Propionigenium modestum]" 100.00 89 100.00 100.00 3.52e-51 GB AAB22156 "sodium dependent ATPase F1 subunit c [Propionigenium modestum, Peptide, 89 aa]" 100.00 89 100.00 100.00 3.52e-51 SP P21905 "RecName: Full=ATP synthase subunit c, sodium ion specific; AltName: Full=ATP synthase F(0) sector subunit c; AltName: Full=F-ty" 100.00 89 100.00 100.00 3.52e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $ATP_subunit_c 'Propionigenium modestum' 2333 Eubacteria . Propionigenium modestum 'German collection of microorganisms (DSM).' 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 _Details $ATP_subunit_c 'recombinant technology' 'E. coli' Escherichia coli PEF42 DE3 'Overexpression in Escherichia coli PEF42(DE3).' 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 $ATP_subunit_c 2.0 mM '[U-13C; U-15N]' TRIS/HCl 25 mM . chloroform 44 % . methanol 44 % . water 11 % . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_2D_[1H,_1H]-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H, 1H]-NOESY' _Sample_label . save_ save_3D_15N-res._[1H,_1H]-TOCSY_(60_ms)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-res. [1H, 1H]-TOCSY (60 ms)' _Sample_label . save_ save_3D_15N-res._[1H,_1H]-NOESY_(60_ms)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-res. [1H, 1H]-NOESY (60 ms)' _Sample_label . save_ save_3D_13C-res._HCCH-TOCSY_(21_ms)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-res. HCCH-TOCSY (21 ms)' _Sample_label . save_ save_3D_13C-res._[1H,_1H]-NOESY_(60_ms)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-res. [1H, 1H]-NOESY (60 ms)' _Sample_label . save_ save_3D_13C-res._[1H,_1H]-NOESY_(150_ms)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-res. [1H, 1H]-NOESY (150 ms)' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H, 1H]-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-res. [1H, 1H]-TOCSY (60 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-res. [1H, 1H]-NOESY (60 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-res. HCCH-TOCSY (21 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-res. [1H, 1H]-NOESY (60 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-res. [1H, 1H]-NOESY (150 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.2 n/a temperature 300 1 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_cs_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ATP synthase 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 . 2 ASP CA C 56.1 0.1 1 2 . 2 ASP HA H 4.28 0.02 1 3 . 2 ASP CB C 39.4 0.1 1 4 . 2 ASP HB2 H 2.67 0.02 2 5 . 2 ASP HB3 H 2.75 0.02 2 6 . 3 MET N N 120.9 0.1 1 7 . 3 MET H H 8.73 0.02 1 8 . 3 MET CA C 57.5 0.1 1 9 . 3 MET HA H 4.33 0.02 1 10 . 3 MET CB C 32.6 0.1 1 11 . 3 MET HB2 H 2.12 0.02 2 12 . 3 MET HB3 H 2.11 0.02 2 13 . 3 MET CG C 32.6 0.1 1 14 . 3 MET HG2 H 2.62 0.02 2 15 . 3 MET HG3 H 2.71 0.02 2 16 . 3 MET HE H 2.12 0.02 1 17 . 3 MET CE C 17.2 0.1 1 18 . 4 VAL N N 120.1 0.1 1 19 . 4 VAL H H 8.13 0.02 1 20 . 4 VAL CA C 66.8 0.1 1 21 . 4 VAL HA H 3.65 0.02 1 22 . 4 VAL CB C 31.2 0.1 1 23 . 4 VAL HB H 2.35 0.02 1 24 . 4 VAL HG1 H 1.06 0.02 2 25 . 4 VAL HG2 H 0.97 0.02 2 26 . 4 VAL CG1 C 22.8 0.1 1 27 . 4 VAL CG2 C 21.4 0.1 1 28 . 5 LEU N N 123.7 0.1 1 29 . 5 LEU H H 8.51 0.02 1 30 . 5 LEU CA C 58.2 0.1 1 31 . 5 LEU HA H 4.08 0.02 1 32 . 5 LEU CB C 41.3 0.1 1 33 . 5 LEU HB2 H 1.79 0.02 2 34 . 5 LEU HB3 H 1.77 0.02 2 35 . 5 LEU CG C 27.2 0.1 1 36 . 5 LEU HG H 1.70 0.02 1 37 . 5 LEU HD1 H 0.97 0.02 2 38 . 5 LEU HD2 H 0.96 0.02 2 39 . 5 LEU CD1 C 24.0 0.1 1 40 . 5 LEU CD2 C 24.7 0.1 1 41 . 6 ALA N N 119.2 0.1 1 42 . 6 ALA H H 8.24 0.02 1 43 . 6 ALA CA C 55.6 0.1 1 44 . 6 ALA HA H 4.02 0.02 1 45 . 6 ALA HB H 1.53 0.02 1 46 . 6 ALA CB C 18.6 0.1 1 47 . 7 LYS N N 114.7 0.1 1 48 . 7 LYS H H 7.98 0.02 1 49 . 7 LYS CA C 59.8 0.1 1 50 . 7 LYS HA H 3.91 0.02 1 51 . 7 LYS CB C 32.6 0.1 1 52 . 7 LYS HB2 H 2.02 0.02 2 53 . 7 LYS HB3 H 1.94 0.02 2 54 . 7 LYS CG C 26.1 0.1 1 55 . 7 LYS HG2 H 1.50 0.02 2 56 . 7 LYS HG3 H 1.74 0.02 2 57 . 7 LYS CD C 30.0 0.1 1 58 . 7 LYS HD2 H 1.71 0.02 2 59 . 7 LYS CE C 42.2 0.1 1 60 . 7 LYS HE2 H 2.92 0.02 2 61 . 8 THR N N 114.7 0.1 1 62 . 8 THR H H 7.96 0.02 1 63 . 8 THR CA C 67.5 0.1 1 64 . 8 THR HA H 3.85 0.02 1 65 . 8 THR CB C 68.5 0.1 1 66 . 8 THR HB H 4.47 0.02 1 67 . 8 THR HG2 H 1.30 0.02 1 68 . 8 THR CG2 C 21.6 0.1 1 69 . 9 VAL N N 120.8 0.1 1 70 . 9 VAL H H 8.18 0.02 1 71 . 9 VAL CA C 67.1 0.1 1 72 . 9 VAL HA H 3.65 0.02 1 73 . 9 VAL CB C 31.5 0.1 1 74 . 9 VAL HB H 2.27 0.02 1 75 . 9 VAL HG1 H 1.11 0.02 2 76 . 9 VAL HG2 H 1.00 0.02 2 77 . 9 VAL CG1 C 23.0 0.1 1 78 . 9 VAL CG2 C 21.4 0.1 1 79 . 10 VAL N N 118.4 0.1 1 80 . 10 VAL H H 7.92 0.02 1 81 . 10 VAL CA C 66.8 0.1 1 82 . 10 VAL HA H 3.66 0.02 1 83 . 10 VAL CB C 31.5 0.1 1 84 . 10 VAL HB H 2.19 0.02 1 85 . 10 VAL HG1 H 1.14 0.02 2 86 . 10 VAL HG2 H 1.00 0.02 2 87 . 10 VAL CG1 C 23.2 0.1 1 88 . 10 VAL CG2 C 21.6 0.1 1 89 . 11 LEU N N 122.2 0.1 1 90 . 11 LEU H H 8.33 0.02 1 91 . 11 LEU CA C 58.4 0.1 1 92 . 11 LEU HA H 4.07 0.02 1 93 . 11 LEU CB C 41.5 0.1 1 94 . 11 LEU HB2 H 1.91 0.02 2 95 . 11 LEU HB3 H 1.75 0.02 2 96 . 11 LEU CG C 27.2 0.1 1 97 . 11 LEU HG H 1.82 0.02 1 98 . 11 LEU HD1 H 0.95 0.02 1 99 . 11 LEU HD2 H 0.95 0.02 1 100 . 11 LEU CD1 C 24.2 0.1 1 101 . 11 LEU CD2 C 24.9 0.1 1 102 . 12 ALA N N 121.7 0.1 1 103 . 12 ALA H H 8.53 0.02 1 104 . 12 ALA CA C 55.6 0.1 1 105 . 12 ALA HA H 4.11 0.02 1 106 . 12 ALA HB H 1.59 0.02 1 107 . 12 ALA CB C 18.1 0.1 1 108 . 13 ALA N N 118.7 0.1 1 109 . 13 ALA H H 8.77 0.02 1 110 . 13 ALA CA C 55.1 0.1 1 111 . 13 ALA HA H 4.08 0.02 1 112 . 13 ALA HB H 1.59 0.02 1 113 . 13 ALA CB C 18.3 0.1 1 114 . 14 SER N N 114.1 0.1 1 115 . 14 SER H H 8.30 0.02 1 116 . 14 SER CA C 62.4 0.1 1 117 . 14 SER HA H 4.27 0.02 1 118 . 14 SER CB C 63.1 0.1 1 119 . 14 SER HB2 H 3.97 0.02 2 120 . 15 ALA N N 125.2 0.1 1 121 . 15 ALA H H 8.21 0.02 1 122 . 15 ALA CA C 55.4 0.1 1 123 . 15 ALA HA H 4.20 0.02 1 124 . 15 ALA HB H 1.62 0.02 1 125 . 15 ALA CB C 18.3 0.1 1 126 . 16 VAL N N 118.3 0.1 1 127 . 16 VAL H H 8.27 0.02 1 128 . 16 VAL CA C 66.6 0.1 1 129 . 16 VAL HA H 3.76 0.02 1 130 . 16 VAL CB C 31.5 0.1 1 131 . 16 VAL HB H 2.23 0.02 1 132 . 16 VAL HG1 H 1.15 0.02 2 133 . 16 VAL HG2 H 1.01 0.02 2 134 . 16 VAL CG1 C 23.0 0.1 1 135 . 16 VAL CG2 C 21.6 0.1 1 136 . 17 GLY N N 106.3 0.1 1 137 . 17 GLY H H 8.42 0.02 1 138 . 17 GLY CA C 47.6 0.1 1 139 . 17 GLY HA2 H 3.84 0.02 2 140 . 18 ALA N N 123.3 0.1 1 141 . 18 ALA H H 8.42 0.02 1 142 . 18 ALA CA C 55.1 0.1 1 143 . 18 ALA HA H 4.18 0.02 1 144 . 18 ALA HB H 1.57 0.02 1 145 . 18 ALA CB C 18.1 0.1 1 146 . 19 GLY N N 105.0 0.1 1 147 . 19 GLY H H 8.34 0.02 1 148 . 19 GLY CA C 47.6 0.1 1 149 . 19 GLY HA2 H 3.86 0.02 2 150 . 20 ALA N N 123.1 0.1 1 151 . 20 ALA H H 8.48 0.02 1 152 . 20 ALA CA C 55.1 0.1 1 153 . 20 ALA HA H 4.09 0.02 1 154 . 20 ALA HB H 1.58 0.02 1 155 . 20 ALA CB C 18.1 0.1 1 156 . 21 ALA N N 119.0 0.1 1 157 . 21 ALA H H 8.11 0.02 1 158 . 21 ALA CA C 54.9 0.1 1 159 . 21 ALA HA H 4.07 0.02 1 160 . 21 ALA HB H 1.58 0.02 1 161 . 21 ALA CB C 18.1 0.1 1 162 . 22 MET N N 116.8 0.1 1 163 . 22 MET H H 8.10 0.02 1 164 . 22 MET CA C 58.9 0.1 1 165 . 22 MET HA H 4.19 0.02 1 166 . 22 MET CB C 32.6 0.1 1 167 . 22 MET HB2 H 2.38 0.02 2 168 . 22 MET HB3 H 2.22 0.02 2 169 . 22 MET CG C 32.9 0.1 1 170 . 22 MET HG2 H 2.79 0.02 2 171 . 22 MET HG3 H 2.60 0.02 2 172 . 22 MET HE H 2.11 0.02 1 173 . 22 MET CE C 17.4 0.1 1 174 . 23 ILE N N 118.3 0.1 1 175 . 23 ILE H H 8.09 0.02 1 176 . 23 ILE CA C 64.3 0.1 1 177 . 23 ILE HA H 3.79 0.02 1 178 . 23 ILE CB C 37.5 0.1 1 179 . 23 ILE HB H 2.01 0.02 1 180 . 23 ILE HG2 H 0.99 0.02 1 181 . 23 ILE CG2 C 17.6 0.1 1 182 . 23 ILE CG1 C 29.1 0.1 1 183 . 23 ILE HG12 H 1.27 0.02 2 184 . 23 ILE HG13 H 1.77 0.02 2 185 . 23 ILE HD1 H 0.88 0.02 1 186 . 23 ILE CD1 C 13.2 0.1 1 187 . 24 ALA N N 120.4 0.1 1 188 . 24 ALA H H 8.18 0.02 1 189 . 24 ALA CA C 54.2 0.1 1 190 . 24 ALA HA H 4.16 0.02 1 191 . 24 ALA HB H 1.54 0.02 1 192 . 24 ALA CB C 18.6 0.1 1 193 . 25 GLY N N 102.2 0.1 1 194 . 25 GLY H H 7.94 0.02 1 195 . 25 GLY CA C 46.2 0.1 1 196 . 25 GLY HA2 H 4.06 0.02 2 197 . 25 GLY HA3 H 3.87 0.02 2 198 . 26 ILE N N 117.8 0.1 1 199 . 26 ILE H H 7.92 0.02 1 200 . 26 ILE CA C 62.6 0.1 1 201 . 26 ILE HA H 4.20 0.02 1 202 . 26 ILE CB C 38.5 0.1 1 203 . 26 ILE HB H 2.05 0.02 1 204 . 26 ILE HG2 H 0.99 0.02 1 205 . 26 ILE CG2 C 17.6 0.1 1 206 . 26 ILE CG1 C 27.9 0.1 1 207 . 26 ILE HG12 H 1.69 0.02 2 208 . 26 ILE HG13 H 1.33 0.02 2 209 . 26 ILE HD1 H 0.92 0.02 1 210 . 26 ILE CD1 C 13.6 0.1 1 211 . 27 GLY N N 107.3 0.1 1 212 . 27 GLY H H 8.18 0.02 1 213 . 27 GLY CA C 47.4 0.1 1 214 . 27 GLY HA2 H 4.10 0.02 2 215 . 27 GLY HA3 H 3.97 0.02 2 216 . 28 PRO CD C 50.4 0.1 1 217 . 28 PRO CA C 64.7 0.1 1 218 . 28 PRO HA H 4.36 0.02 1 219 . 28 PRO CB C 31.7 0.1 1 220 . 28 PRO HB2 H 2.34 0.02 2 221 . 28 PRO HB3 H 1.97 0.02 2 222 . 28 PRO CG C 27.9 0.1 1 223 . 28 PRO HG2 H 1.99 0.02 2 224 . 28 PRO HG3 H 2.22 0.02 2 225 . 28 PRO HD2 H 3.72 0.02 2 226 . 29 GLY N N 105.8 0.1 1 227 . 29 GLY H H 8.20 0.02 1 228 . 29 GLY CA C 46.7 0.1 1 229 . 29 GLY HA2 H 3.94 0.02 2 230 . 30 VAL N N 121.1 0.1 1 231 . 30 VAL H H 8.22 0.02 1 232 . 30 VAL CA C 65.7 0.1 1 233 . 30 VAL HA H 3.89 0.02 1 234 . 30 VAL CB C 31.7 0.1 1 235 . 30 VAL HB H 2.25 0.02 1 236 . 30 VAL HG1 H 1.10 0.02 2 237 . 30 VAL HG2 H 1.01 0.02 2 238 . 30 VAL CG1 C 22.3 0.1 1 239 . 30 VAL CG2 C 21.6 0.1 1 240 . 31 GLY N N 106.9 0.1 1 241 . 31 GLY H H 8.55 0.02 1 242 . 31 GLY CA C 47.4 0.1 1 243 . 31 GLY HA2 H 3.90 0.02 2 244 . 32 GLN N N 120.0 0.1 1 245 . 32 GLN H H 8.31 0.02 1 246 . 32 GLN CA C 58.9 0.1 1 247 . 32 GLN HA H 4.17 0.02 1 248 . 32 GLN CB C 28.6 0.1 1 249 . 32 GLN HB2 H 2.27 0.02 2 250 . 32 GLN HB3 H 2.22 0.02 2 251 . 32 GLN CG C 34.5 0.1 1 252 . 32 GLN HG2 H 2.50 0.02 2 253 . 32 GLN HG3 H 2.43 0.02 2 254 . 32 GLN NE2 N 107.5 0.1 1 255 . 32 GLN HE21 H 7.27 0.02 2 256 . 32 GLN HE22 H 6.51 0.02 2 257 . 33 GLY N N 106.7 0.1 1 258 . 33 GLY H H 8.33 0.02 1 259 . 33 GLY CA C 47.4 0.1 1 260 . 33 GLY HA2 H 3.88 0.02 2 261 . 34 TYR N N 122.3 0.1 1 262 . 34 TYR H H 8.43 0.02 1 263 . 34 TYR CA C 61.5 0.1 1 264 . 34 TYR HA H 4.24 0.02 1 265 . 34 TYR CB C 38.5 0.1 1 266 . 34 TYR HB2 H 3.16 0.02 2 267 . 34 TYR HB3 H 3.18 0.02 2 268 . 34 TYR HD1 H 7.07 0.02 1 269 . 34 TYR HD2 H 7.07 0.02 1 270 . 34 TYR HE1 H 6.74 0.02 1 271 . 34 TYR HE2 H 6.74 0.02 1 272 . 35 ALA N N 120.6 0.1 1 273 . 35 ALA H H 8.27 0.02 1 274 . 35 ALA CA C 55.4 0.1 1 275 . 35 ALA HA H 3.92 0.02 1 276 . 35 ALA HB H 1.58 0.02 1 277 . 35 ALA CB C 18.3 0.1 1 278 . 36 ALA N N 119.6 0.1 1 279 . 36 ALA H H 8.35 0.02 1 280 . 36 ALA CA C 55.1 0.1 1 281 . 36 ALA HA H 4.10 0.02 1 282 . 36 ALA HB H 1.57 0.02 1 283 . 36 ALA CB C 18.1 0.1 1 284 . 37 GLY N N 104.5 0.1 1 285 . 37 GLY H H 8.25 0.02 1 286 . 37 GLY CA C 47.4 0.1 1 287 . 37 GLY HA2 H 3.83 0.02 2 288 . 37 GLY HA3 H 3.77 0.02 2 289 . 38 LYS N N 120.2 0.1 1 290 . 38 LYS H H 8.18 0.02 1 291 . 38 LYS CA C 56.8 0.1 1 292 . 38 LYS HA H 4.12 0.02 1 293 . 38 LYS CB C 30.5 0.1 1 294 . 38 LYS HB2 H 1.84 0.02 2 295 . 38 LYS HB3 H 1.70 0.02 2 296 . 38 LYS CG C 23.7 0.1 1 297 . 38 LYS HG2 H 1.20 0.02 1 298 . 38 LYS HG3 H 1.20 0.02 1 299 . 38 LYS CD C 27.2 0.1 1 300 . 38 LYS HD2 H 1.58 0.02 2 301 . 38 LYS CE C 41.8 0.1 1 302 . 38 LYS HE2 H 2.74 0.02 2 303 . 38 LYS HE3 H 2.90 0.02 2 304 . 39 ALA N N 124.1 0.1 1 305 . 39 ALA H H 8.21 0.02 1 306 . 39 ALA CA C 55.4 0.1 1 307 . 39 ALA HA H 4.12 0.02 1 308 . 39 ALA HB H 1.61 0.02 1 309 . 39 ALA CB C 17.9 0.1 1 310 . 40 VAL N N 117.8 0.1 1 311 . 40 VAL H H 8.02 0.02 1 312 . 40 VAL CA C 66.3 0.1 1 313 . 40 VAL HA H 3.59 0.02 1 314 . 40 VAL CB C 31.5 0.1 1 315 . 40 VAL HB H 2.25 0.02 1 316 . 40 VAL HG1 H 1.14 0.02 2 317 . 40 VAL HG2 H 0.99 0.02 2 318 . 40 VAL CG1 C 23.0 0.1 1 319 . 40 VAL CG2 C 21.6 0.1 1 320 . 41 GLU N N 119.4 0.1 1 321 . 41 GLU H H 8.29 0.02 1 322 . 41 GLU CA C 59.8 0.1 1 323 . 41 GLU HA H 3.82 0.02 1 324 . 41 GLU CB C 30.0 0.1 1 325 . 41 GLU HB2 H 2.17 0.02 2 326 . 41 GLU HB3 H 2.19 0.02 2 327 . 41 GLU CG C 36.4 0.1 1 328 . 41 GLU HG2 H 2.16 0.02 2 329 . 41 GLU HG3 H 2.35 0.02 2 330 . 42 SER N N 112.3 0.1 1 331 . 42 SER H H 7.99 0.02 1 332 . 42 SER CA C 62.2 0.1 1 333 . 42 SER HA H 4.11 0.02 1 334 . 42 SER CB C 63.1 0.1 1 335 . 42 SER HB2 H 3.98 0.02 1 336 . 42 SER HB3 H 3.98 0.02 1 337 . 43 VAL N N 120.3 0.1 1 338 . 43 VAL H H 7.67 0.02 1 339 . 43 VAL CA C 65.4 0.1 1 340 . 43 VAL HA H 3.84 0.02 1 341 . 43 VAL CB C 31.9 0.1 1 342 . 43 VAL HB H 2.23 0.02 1 343 . 43 VAL HG1 H 1.12 0.02 2 344 . 43 VAL HG2 H 1.01 0.02 2 345 . 43 VAL CG1 C 22.3 0.1 1 346 . 43 VAL CG2 C 21.6 0.1 1 347 . 44 ALA N N 120.8 0.1 1 348 . 44 ALA H H 8.26 0.02 1 349 . 44 ALA CA C 54.2 0.1 1 350 . 44 ALA HA H 4.14 0.02 1 351 . 44 ALA HB H 1.50 0.02 1 352 . 44 ALA CB C 18.8 0.1 1 353 . 45 ARG N N 112.5 0.1 1 354 . 45 ARG H H 7.73 0.02 1 355 . 45 ARG CA C 56.1 0.1 1 356 . 45 ARG HA H 4.40 0.02 1 357 . 45 ARG CB C 30.7 0.1 1 358 . 45 ARG HB2 H 1.81 0.02 2 359 . 45 ARG HB3 H 2.09 0.02 2 360 . 45 ARG CG C 27.7 0.1 1 361 . 45 ARG HG2 H 1.70 0.02 2 362 . 45 ARG HG3 H 1.89 0.02 2 363 . 45 ARG CD C 43.6 0.1 1 364 . 45 ARG HD2 H 3.19 0.02 2 365 . 46 GLN N N 119.6 0.1 1 366 . 46 GLN H H 7.80 0.02 1 367 . 46 GLN CA C 57.0 0.1 1 368 . 46 GLN HA H 4.40 0.02 1 369 . 46 GLN CB C 27.7 0.1 1 370 . 46 GLN HB2 H 2.27 0.02 2 371 . 46 GLN HB3 H 2.23 0.02 2 372 . 46 GLN CG C 34.3 0.1 1 373 . 46 GLN HG2 H 2.57 0.02 2 374 . 46 GLN NE2 N 109.6 0.1 1 375 . 46 GLN HE21 H 7.71 0.02 2 376 . 46 GLN HE22 H 6.62 0.02 2 377 . 47 PRO CD C 50.2 0.1 1 378 . 47 PRO CA C 65.2 0.1 1 379 . 47 PRO HA H 4.30 0.02 1 380 . 47 PRO CB C 31.5 0.1 1 381 . 47 PRO HB2 H 2.34 0.02 2 382 . 47 PRO HB3 H 1.96 0.02 2 383 . 47 PRO CG C 27.9 0.1 1 384 . 47 PRO HG2 H 2.16 0.02 2 385 . 47 PRO HG3 H 2.01 0.02 2 386 . 47 PRO HD2 H 3.84 0.02 2 387 . 48 GLU N N 117.4 0.1 1 388 . 48 GLU H H 8.56 0.02 1 389 . 48 GLU CA C 58.2 0.1 1 390 . 48 GLU HA H 4.12 0.02 1 391 . 48 GLU CB C 29.6 0.1 1 392 . 48 GLU HB2 H 2.07 0.02 2 393 . 48 GLU HB3 H 2.15 0.02 2 394 . 48 GLU CG C 36.1 0.1 1 395 . 48 GLU HG2 H 2.33 0.02 2 396 . 49 ALA N N 121.9 0.1 1 397 . 49 ALA H H 8.02 0.02 1 398 . 49 ALA CA C 53.7 0.1 1 399 . 49 ALA HA H 4.29 0.02 1 400 . 49 ALA HB H 1.50 0.02 1 401 . 49 ALA CB C 18.8 0.1 1 402 . 50 LYS N N 116.0 0.1 1 403 . 50 LYS H H 8.01 0.02 1 404 . 50 LYS CA C 57.7 0.1 1 405 . 50 LYS HA H 4.19 0.02 1 406 . 50 LYS CB C 32.4 0.1 1 407 . 50 LYS HB2 H 1.92 0.02 2 408 . 50 LYS CG C 25.1 0.1 1 409 . 50 LYS HG2 H 1.59 0.02 2 410 . 50 LYS HG3 H 1.49 0.02 2 411 . 50 LYS CD C 29.3 0.1 1 412 . 50 LYS HD2 H 1.71 0.02 2 413 . 50 LYS CE C 42.0 0.1 1 414 . 50 LYS HE2 H 2.96 0.02 2 415 . 51 GLY N N 105.9 0.1 1 416 . 51 GLY H H 8.20 0.02 1 417 . 51 GLY CA C 46.5 0.1 1 418 . 51 GLY HA2 H 3.92 0.02 2 419 . 52 ASP N N 120.7 0.1 1 420 . 52 ASP H H 8.28 0.02 1 421 . 52 ASP CA C 55.6 0.1 1 422 . 52 ASP HA H 4.60 0.02 1 423 . 52 ASP CB C 40.6 0.1 1 424 . 52 ASP HB2 H 2.85 0.02 2 425 . 52 ASP HB3 H 2.75 0.02 2 426 . 53 ILE N N 122.4 0.1 1 427 . 53 ILE H H 8.27 0.02 1 428 . 53 ILE CA C 64.7 0.1 1 429 . 53 ILE HA H 3.82 0.02 1 430 . 53 ILE CB C 38.0 0.1 1 431 . 53 ILE HB H 2.00 0.02 1 432 . 53 ILE HG2 H 1.01 0.02 1 433 . 53 ILE CG2 C 17.6 0.1 1 434 . 53 ILE CG1 C 28.9 0.1 1 435 . 53 ILE HG12 H 1.74 0.02 2 436 . 53 ILE HG13 H 1.25 0.02 2 437 . 53 ILE HD1 H 0.94 0.02 1 438 . 53 ILE CD1 C 13.2 0.1 1 439 . 54 ILE N N 120.0 0.1 1 440 . 54 ILE H H 8.11 0.02 1 441 . 54 ILE CA C 65.0 0.1 1 442 . 54 ILE HA H 3.78 0.02 1 443 . 54 ILE CB C 37.1 0.1 1 444 . 54 ILE HB H 2.05 0.02 1 445 . 54 ILE HG2 H 0.95 0.02 1 446 . 54 ILE CG2 C 17.4 0.1 1 447 . 54 ILE CG1 C 28.9 0.1 1 448 . 54 ILE HG12 H 1.74 0.02 2 449 . 54 ILE HG13 H 1.27 0.02 2 450 . 54 ILE HD1 H 0.90 0.02 1 451 . 54 ILE CD1 C 12.5 0.1 1 452 . 55 SER N N 114.9 0.1 1 453 . 55 SER H H 8.51 0.02 1 454 . 55 SER CA C 62.9 0.1 1 455 . 55 SER HA H 4.09 0.02 1 456 . 55 SER CB C 62.9 0.1 1 457 . 55 SER HB2 H 4.02 0.02 2 458 . 56 THR N N 116.6 0.1 1 459 . 56 THR H H 7.78 0.02 1 460 . 56 THR CA C 67.3 0.1 1 461 . 56 THR HA H 3.88 0.02 1 462 . 56 THR CB C 68.5 0.1 1 463 . 56 THR HB H 4.34 0.02 1 464 . 56 THR HG2 H 1.30 0.02 1 465 . 56 THR CG2 C 21.8 0.1 1 466 . 57 MET N N 120.9 0.1 1 467 . 57 MET H H 8.09 0.02 1 468 . 57 MET CA C 59.1 0.1 1 469 . 57 MET HA H 4.18 0.02 1 470 . 57 MET CB C 32.6 0.1 1 471 . 57 MET HB2 H 2.18 0.02 2 472 . 57 MET HB3 H 2.38 0.02 2 473 . 57 MET CG C 32.6 0.1 1 474 . 57 MET HG2 H 2.57 0.02 2 475 . 57 MET HG3 H 2.84 0.02 2 476 . 57 MET HE H 2.10 0.02 1 477 . 57 MET CE C 17.2 0.1 1 478 . 58 VAL N N 119.6 0.1 1 479 . 58 VAL H H 8.42 0.02 1 480 . 58 VAL CA C 66.8 0.1 1 481 . 58 VAL HA H 3.66 0.02 1 482 . 58 VAL CB C 31.7 0.1 1 483 . 58 VAL HB H 2.19 0.02 1 484 . 58 VAL HG1 H 1.11 0.02 2 485 . 58 VAL HG2 H 1.00 0.02 2 486 . 58 VAL CG1 C 23.0 0.1 1 487 . 58 VAL CG2 C 21.4 0.1 1 488 . 59 LEU N N 119.9 0.1 1 489 . 59 LEU H H 8.21 0.02 1 490 . 59 LEU CA C 57.9 0.1 1 491 . 59 LEU HA H 4.12 0.02 1 492 . 59 LEU CB C 41.5 0.1 1 493 . 59 LEU HB2 H 1.78 0.02 2 494 . 59 LEU HB3 H 1.79 0.02 2 495 . 59 LEU CG C 27.2 0.1 1 496 . 59 LEU HG H 1.75 0.02 1 497 . 59 LEU HD1 H 0.95 0.02 2 498 . 59 LEU HD2 H 0.97 0.02 2 499 . 59 LEU CD1 C 24.9 0.1 1 500 . 59 LEU CD2 C 24.0 0.1 1 501 . 60 GLY N N 105.2 0.1 1 502 . 60 GLY H H 8.51 0.02 1 503 . 60 GLY CA C 47.9 0.1 1 504 . 60 GLY HA2 H 3.88 0.02 2 505 . 60 GLY HA3 H 3.78 0.02 2 506 . 61 GLN N N 121.7 0.1 1 507 . 61 GLN H H 8.28 0.02 1 508 . 61 GLN CA C 59.1 0.1 1 509 . 61 GLN HA H 4.07 0.02 1 510 . 61 GLN CB C 27.9 0.1 1 511 . 61 GLN HB2 H 2.23 0.02 2 512 . 61 GLN HB3 H 2.34 0.02 2 513 . 61 GLN CG C 33.6 0.1 1 514 . 61 GLN HG2 H 2.40 0.02 2 515 . 61 GLN HG3 H 2.47 0.02 2 516 . 61 GLN NE2 N 108.0 0.1 1 517 . 61 GLN HE21 H 7.74 0.02 2 518 . 61 GLN HE22 H 6.34 0.02 2 519 . 62 ALA N N 122.0 0.1 1 520 . 62 ALA H H 8.38 0.02 1 521 . 62 ALA CA C 55.4 0.1 1 522 . 62 ALA HA H 4.22 0.02 1 523 . 62 ALA HB H 1.62 0.02 1 524 . 62 ALA CB C 18.1 0.1 1 525 . 63 ILE N N 120.2 0.1 1 526 . 63 ILE H H 8.70 0.02 1 527 . 63 ILE CA C 65.2 0.1 1 528 . 63 ILE HA H 3.71 0.02 1 529 . 63 ILE CB C 37.8 0.1 1 530 . 63 ILE HB H 2.04 0.02 1 531 . 63 ILE HG2 H 0.95 0.02 1 532 . 63 ILE CG2 C 17.4 0.1 1 533 . 63 ILE CG1 C 29.3 0.1 1 534 . 63 ILE HG12 H 1.91 0.02 2 535 . 63 ILE HG13 H 1.13 0.02 2 536 . 63 ILE HD1 H 0.88 0.02 1 537 . 63 ILE CD1 C 13.4 0.1 1 538 . 64 ALA N N 125.2 0.1 1 539 . 64 ALA H H 8.53 0.02 1 540 . 64 ALA CA C 55.8 0.1 1 541 . 64 ALA HA H 4.08 0.02 1 542 . 64 ALA HB H 1.59 0.02 1 543 . 64 ALA CB C 18.1 0.1 1 544 . 65 GLU N N 117.4 0.1 1 545 . 65 GLU H H 8.89 0.02 1 546 . 65 GLU CA C 59.6 0.1 1 547 . 65 GLU HA H 4.08 0.02 1 548 . 65 GLU CB C 29.3 0.1 1 549 . 65 GLU HB2 H 2.15 0.02 2 550 . 65 GLU HB3 H 2.26 0.02 2 551 . 65 GLU CG C 35.9 0.1 1 552 . 65 GLU HG2 H 2.33 0.02 2 553 . 65 GLU HG3 H 2.63 0.02 2 554 . 66 SER N N 114.2 0.1 1 555 . 66 SER H H 8.31 0.02 1 556 . 66 SER CA C 62.6 0.1 1 557 . 66 SER HA H 4.18 0.02 1 558 . 66 SER CB C 63.3 0.1 1 559 . 66 SER HB2 H 4.00 0.02 2 560 . 66 SER HB3 H 4.09 0.02 2 561 . 67 THR N N 115.7 0.1 1 562 . 67 THR H H 8.21 0.02 1 563 . 67 THR CA C 66.6 0.1 1 564 . 67 THR HA H 4.08 0.02 1 565 . 67 THR CB C 68.7 0.1 1 566 . 67 THR HB H 4.36 0.02 1 567 . 67 THR HG2 H 1.35 0.02 1 568 . 67 THR CG2 C 21.6 0.1 1 569 . 68 GLY N N 110.9 0.1 1 570 . 68 GLY H H 8.28 0.02 1 571 . 68 GLY CA C 47.6 0.1 1 572 . 68 GLY HA2 H 3.98 0.02 2 573 . 68 GLY HA3 H 3.92 0.02 2 574 . 69 ILE N N 121.3 0.1 1 575 . 69 ILE H H 8.16 0.02 1 576 . 69 ILE CA C 64.5 0.1 1 577 . 69 ILE HA H 3.84 0.02 1 578 . 69 ILE CB C 37.5 0.1 1 579 . 69 ILE HB H 1.97 0.02 1 580 . 69 ILE HG2 H 0.91 0.02 1 581 . 69 ILE CG2 C 17.4 0.1 1 582 . 69 ILE CG1 C 28.9 0.1 1 583 . 69 ILE HG12 H 1.76 0.02 2 584 . 69 ILE HG13 H 1.26 0.02 2 585 . 69 ILE HD1 H 0.90 0.02 1 586 . 69 ILE CD1 C 12.7 0.1 1 587 . 70 TYR N N 118.6 0.1 1 588 . 70 TYR H H 8.28 0.02 1 589 . 70 TYR CA C 61.5 0.1 1 590 . 70 TYR HA H 4.21 0.02 1 591 . 70 TYR CB C 38.2 0.1 1 592 . 70 TYR HB2 H 3.14 0.02 2 593 . 70 TYR HB3 H 3.17 0.02 2 594 . 70 TYR HD1 H 7.10 0.02 1 595 . 70 TYR HD2 H 7.10 0.02 1 596 . 70 TYR HE1 H 6.76 0.02 1 597 . 70 TYR HE2 H 6.76 0.02 1 598 . 71 SER N N 112.7 0.1 1 599 . 71 SER H H 8.14 0.02 1 600 . 71 SER CA C 62.6 0.1 1 601 . 71 SER HA H 4.12 0.02 1 602 . 71 SER CB C 63.1 0.1 1 603 . 71 SER HB2 H 4.00 0.02 2 604 . 72 LEU N N 122.6 0.1 1 605 . 72 LEU H H 7.74 0.02 1 606 . 72 LEU CA C 57.9 0.1 1 607 . 72 LEU HA H 4.16 0.02 1 608 . 72 LEU CB C 42.0 0.1 1 609 . 72 LEU HB2 H 1.87 0.02 2 610 . 72 LEU HB3 H 1.86 0.02 2 611 . 72 LEU CG C 27.0 0.1 1 612 . 72 LEU HG H 1.79 0.02 1 613 . 72 LEU HD1 H 0.94 0.02 2 614 . 72 LEU HD2 H 0.97 0.02 2 615 . 72 LEU CD1 C 24.7 0.1 1 616 . 72 LEU CD2 C 24.4 0.1 1 617 . 73 VAL N N 118.3 0.1 1 618 . 73 VAL H H 8.06 0.02 1 619 . 73 VAL CA C 67.3 0.1 1 620 . 73 VAL HA H 3.56 0.02 1 621 . 73 VAL CB C 31.5 0.1 1 622 . 73 VAL HB H 2.26 0.02 1 623 . 73 VAL HG1 H 1.11 0.02 2 624 . 73 VAL HG2 H 0.99 0.02 2 625 . 73 VAL CG1 C 23.2 0.1 1 626 . 73 VAL CG2 C 21.6 0.1 1 627 . 74 ILE N N 117.2 0.1 1 628 . 74 ILE H H 8.03 0.02 1 629 . 74 ILE CA C 64.3 0.1 1 630 . 74 ILE HA H 3.65 0.02 1 631 . 74 ILE CB C 36.8 0.1 1 632 . 74 ILE HB H 1.95 0.02 1 633 . 74 ILE HG2 H 0.90 0.02 1 634 . 74 ILE CG2 C 17.9 0.1 1 635 . 74 ILE CG1 C 28.6 0.1 1 636 . 74 ILE HG12 H 1.52 0.02 2 637 . 74 ILE HG13 H 1.18 0.02 2 638 . 74 ILE HD1 H 0.75 0.02 1 639 . 74 ILE CD1 C 12.0 0.1 1 640 . 75 ALA N N 120.4 0.1 1 641 . 75 ALA H H 7.92 0.02 1 642 . 75 ALA CA C 55.8 0.1 1 643 . 75 ALA HA H 4.00 0.02 1 644 . 75 ALA HB H 1.60 0.02 1 645 . 75 ALA CB C 18.3 0.1 1 646 . 76 LEU N N 116.6 0.1 1 647 . 76 LEU H H 8.18 0.02 1 648 . 76 LEU CA C 58.2 0.1 1 649 . 76 LEU HA H 4.09 0.02 1 650 . 76 LEU CB C 42.0 0.1 1 651 . 76 LEU HB2 H 2.07 0.02 2 652 . 76 LEU HB3 H 1.63 0.02 2 653 . 76 LEU CG C 27.0 0.1 1 654 . 76 LEU HG H 1.96 0.02 1 655 . 76 LEU HD1 H 0.94 0.02 2 656 . 76 LEU HD2 H 0.96 0.02 2 657 . 76 LEU CD1 C 25.6 0.1 1 658 . 76 LEU CD2 C 23.7 0.1 1 659 . 77 ILE N N 119.5 0.1 1 660 . 77 ILE H H 8.27 0.02 1 661 . 77 ILE CA C 65.7 0.1 1 662 . 77 ILE HA H 3.68 0.02 1 663 . 77 ILE CB C 37.5 0.1 1 664 . 77 ILE HB H 2.06 0.02 1 665 . 77 ILE HG2 H 0.93 0.02 1 666 . 77 ILE CG2 C 17.4 0.1 1 667 . 77 ILE CG1 C 29.3 0.1 1 668 . 77 ILE HG12 H 1.95 0.02 2 669 . 77 ILE HG13 H 1.10 0.02 2 670 . 77 ILE HD1 H 0.85 0.02 1 671 . 77 ILE CD1 C 13.9 0.1 1 672 . 78 LEU N N 117.6 0.1 1 673 . 78 LEU H H 8.31 0.02 1 674 . 78 LEU CA C 57.7 0.1 1 675 . 78 LEU HA H 4.01 0.02 1 676 . 78 LEU CB C 41.8 0.1 1 677 . 78 LEU HB2 H 1.99 0.02 2 678 . 78 LEU HB3 H 1.46 0.02 2 679 . 78 LEU CG C 26.8 0.1 1 680 . 78 LEU HG H 1.95 0.02 1 681 . 78 LEU HD1 H 0.88 0.02 2 682 . 78 LEU HD2 H 0.89 0.02 2 683 . 78 LEU CD1 C 25.8 0.1 1 684 . 78 LEU CD2 C 23.0 0.1 1 685 . 79 LEU N N 118.3 0.1 1 686 . 79 LEU H H 8.09 0.02 1 687 . 79 LEU CA C 57.7 0.1 1 688 . 79 LEU HA H 4.10 0.02 1 689 . 79 LEU CB C 42.5 0.1 1 690 . 79 LEU HB2 H 1.75 0.02 2 691 . 79 LEU HB3 H 1.49 0.02 2 692 . 79 LEU CG C 26.8 0.1 1 693 . 79 LEU HG H 1.59 0.02 1 694 . 79 LEU HD1 H 0.82 0.02 2 695 . 79 LEU HD2 H 0.87 0.02 2 696 . 79 LEU CD1 C 24.4 0.1 1 697 . 79 LEU CD2 C 24.7 0.1 1 698 . 80 TYR N N 115.5 0.1 1 699 . 80 TYR H H 8.15 0.02 1 700 . 80 TYR CA C 60.0 0.1 1 701 . 80 TYR HA H 4.38 0.02 1 702 . 80 TYR CB C 39.0 0.1 1 703 . 80 TYR HB2 H 3.17 0.02 2 704 . 80 TYR HB3 H 3.04 0.02 2 705 . 80 TYR HD1 H 7.21 0.02 1 706 . 80 TYR HD2 H 7.21 0.02 1 707 . 80 TYR HE1 H 6.73 0.02 1 708 . 80 TYR HE2 H 6.73 0.02 1 709 . 81 ALA N N 120.3 0.1 1 710 . 81 ALA H H 8.24 0.02 1 711 . 81 ALA CA C 52.3 0.1 1 712 . 81 ALA HA H 4.40 0.02 1 713 . 81 ALA HB H 1.50 0.02 1 714 . 81 ALA CB C 18.8 0.1 1 715 . 82 ASN N N 115.8 0.1 1 716 . 82 ASN H H 7.59 0.02 1 717 . 82 ASN CA C 51.6 0.1 1 718 . 82 ASN HA H 4.86 0.02 1 719 . 82 ASN CB C 39.2 0.1 1 720 . 82 ASN HB2 H 3.06 0.02 2 721 . 82 ASN HB3 H 2.89 0.02 2 722 . 82 ASN ND2 N 109.2 0.1 1 723 . 82 ASN HD21 H 7.87 0.02 2 724 . 82 ASN HD22 H 6.51 0.02 2 725 . 83 PRO CD C 50.2 0.1 1 726 . 83 PRO CA C 64.0 0.1 1 727 . 83 PRO HA H 4.39 0.02 1 728 . 83 PRO CB C 31.7 0.1 1 729 . 83 PRO HB2 H 1.55 0.02 2 730 . 83 PRO HB3 H 2.12 0.02 2 731 . 83 PRO CG C 26.5 0.1 1 732 . 83 PRO HG2 H 1.83 0.02 2 733 . 83 PRO HG3 H 1.43 0.02 2 734 . 83 PRO HD2 H 3.66 0.02 2 735 . 83 PRO HD3 H 3.92 0.02 2 736 . 84 PHE N N 115.5 0.1 1 737 . 84 PHE H H 8.10 0.02 1 738 . 84 PHE CA C 58.9 0.1 1 739 . 84 PHE HA H 4.48 0.02 1 740 . 84 PHE CB C 38.5 0.1 1 741 . 84 PHE HB2 H 3.29 0.02 2 742 . 84 PHE HB3 H 3.09 0.02 2 743 . 84 PHE HE1 H 7.31 0.02 1 744 . 84 PHE HE2 H 7.31 0.02 1 745 . 85 VAL N N 117.3 0.1 1 746 . 85 VAL H H 7.47 0.02 1 747 . 85 VAL CA C 64.0 0.1 1 748 . 85 VAL HA H 3.92 0.02 1 749 . 85 VAL CB C 32.2 0.1 1 750 . 85 VAL HB H 2.21 0.02 1 751 . 85 VAL HG1 H 1.05 0.02 2 752 . 85 VAL HG2 H 1.00 0.02 2 753 . 85 VAL CG1 C 21.6 0.1 1 754 . 85 VAL CG2 C 21.1 0.1 1 755 . 86 GLY N N 107.5 0.1 1 756 . 86 GLY H H 8.18 0.02 1 757 . 86 GLY CA C 45.8 0.1 1 758 . 86 GLY HA2 H 3.98 0.02 2 759 . 86 GLY HA3 H 3.86 0.02 2 760 . 87 LEU N N 118.6 0.1 1 761 . 87 LEU H H 7.77 0.02 1 762 . 87 LEU CA C 55.8 0.1 1 763 . 87 LEU HA H 4.34 0.02 1 764 . 87 LEU CB C 42.7 0.1 1 765 . 87 LEU HB2 H 1.79 0.02 2 766 . 87 LEU HB3 H 1.66 0.02 2 767 . 87 LEU CG C 27.2 0.1 1 768 . 87 LEU HG H 1.73 0.02 1 769 . 87 LEU HD1 H 0.99 0.02 2 770 . 87 LEU HD2 H 0.92 0.02 2 771 . 87 LEU CD1 C 25.4 0.1 1 772 . 87 LEU CD2 C 23.5 0.1 1 773 . 88 LEU N N 117.3 0.1 1 774 . 88 LEU H H 7.77 0.02 1 775 . 88 LEU CA C 54.7 0.1 1 776 . 88 LEU HA H 4.41 0.02 1 777 . 88 LEU CB C 42.7 0.1 1 778 . 88 LEU HB2 H 1.76 0.02 2 779 . 88 LEU HB3 H 1.68 0.02 2 780 . 88 LEU CG C 27.0 0.1 1 781 . 88 LEU HG H 1.71 0.02 1 782 . 88 LEU HD1 H 0.94 0.02 2 783 . 88 LEU HD2 H 0.90 0.02 2 784 . 88 LEU CD1 C 25.1 0.1 1 785 . 88 LEU CD2 C 23.0 0.1 1 786 . 89 GLY N N 112.3 0.1 1 787 . 89 GLY H H 7.51 0.02 1 788 . 89 GLY CA C 46.2 0.1 1 789 . 89 GLY HA2 H 3.79 0.02 2 790 . 89 GLY HA3 H 3.74 0.02 2 stop_ save_