data_15995 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of TM1_TM2 in LPPG micelles ; _BMRB_accession_number 15995 _BMRB_flat_file_name bmr15995.str _Entry_type original _Submission_date 2008-10-21 _Accession_date 2008-10-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of a fragment comprising TM1 and TM2 helices from the yeast Ste2p GPCR in LPPG micelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neumoin Alexey . . 2 Zerbe Oliver . . 3 Fred Naider . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 403 "13C chemical shifts" 350 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2009-05-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'STRUCTURE OF A DOUBLE TRANSMEMBRANE FRAGMENT OF A G PROTEIN-COUPLED RECEPTOR IN MICELLES' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19383463 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neumoin Alexey . . 2 Cohen Leah . . 3 Arshava Boris . . 4 Tantry Subramanyam . . 5 Becker Jeffey M. . 6 Zerbe Oliver . . 7 Naider Fred . . stop_ _Journal_abbreviation 'Biophys J.' _Journal_name_full 'Biophysical Journal' _Journal_volume 96 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3187 _Page_last 3196 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TM1_TM2 in LPPG micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TM1_TM2 in LPPG micelles' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TM1_TM2 in LPPG micelles' _Molecular_mass 8757.232 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GNGSTITFDELQGLVNSTVT QAILFGVRSGAAALTLIVVW ITSRSRKTPIFIINQVSLFL IILHSALYFKYLLSNYSSVT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 31 GLY 2 32 ASN 3 33 GLY 4 34 SER 5 35 THR 6 36 ILE 7 37 THR 8 38 PHE 9 39 ASP 10 40 GLU 11 41 LEU 12 42 GLN 13 43 GLY 14 44 LEU 15 45 VAL 16 46 ASN 17 47 SER 18 48 THR 19 49 VAL 20 50 THR 21 51 GLN 22 52 ALA 23 53 ILE 24 54 LEU 25 55 PHE 26 56 GLY 27 57 VAL 28 58 ARG 29 59 SER 30 60 GLY 31 61 ALA 32 62 ALA 33 63 ALA 34 64 LEU 35 65 THR 36 66 LEU 37 67 ILE 38 68 VAL 39 69 VAL 40 70 TRP 41 71 ILE 42 72 THR 43 73 SER 44 74 ARG 45 75 SER 46 76 ARG 47 77 LYS 48 78 THR 49 79 PRO 50 80 ILE 51 81 PHE 52 82 ILE 53 83 ILE 54 84 ASN 55 85 GLN 56 86 VAL 57 87 SER 58 88 LEU 59 89 PHE 60 90 LEU 61 91 ILE 62 92 ILE 63 93 LEU 64 94 HIS 65 95 SER 66 96 ALA 67 97 LEU 68 98 TYR 69 99 PHE 70 100 LYS 71 101 TYR 72 102 LEU 73 103 LEU 74 104 SER 75 105 ASN 76 106 TYR 77 107 SER 78 108 SER 79 109 VAL 80 110 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 17211 Ste2p_TM1-TM3_(G31-R161) 100.00 131 100.00 100.00 7.50e-47 BMRB 17593 TM1_TM2 100.00 80 100.00 100.00 2.06e-47 PDB 2K9P "Structure Of Tm1_tm2 In Lppg Micelles" 100.00 80 100.00 100.00 2.06e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $entity 'recombinant technology' . Escherichia coli BL21 'AI (arabinose induced)' pLC01 'arabinose-induced E.coli vector, protein encoded as the delta-Trp fusion, cleaved by CNBr cleavage' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_TM1-TM2_BBassign _Saveframe_category sample _Sample_type micelle _Details 'for backbone assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling LPPG 200 mM 'natural abundance' 'Na-phosphate buffer' 20 mM 'natural abundance' $entity 0.4 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_TM1-TM2_15N _Saveframe_category sample _Sample_type micelle _Details 'for 15N-NOESY measurement' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling LPPG 200 mM 'natural abundance' 'Na-phosphate buffer' 20 mM 'natural abundance' $entity 0.4 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_TM1-TM2_15N2H _Saveframe_category sample _Sample_type micelle _Details 'for 15N-NOESY measurement on a 80%-deuterated background' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling LPPG 200 mM 'natural abundance' 'Na-phosphate buffer' 20 mM 'natural abundance' $entity 0.4 mM '[U-100% 15N; 80% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_TM1-TM2_13C _Saveframe_category sample _Sample_type micelle _Details 'for 13C-NOESY measurement' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling LPPG 200 mM '[>85% 2H]' 'Na-phosphate buffer' 20 mM 'natural abundance' $entity 0.4 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_TM1-TM2_13C2H1H(Me) _Saveframe_category sample _Sample_type micelle _Details 'For 13C-NOESY measurement on selectively protonated Me-groups of Ile, Leu and Val residues on otherwise deuterated background.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling LPPG 200 mM '[>85% 2H]' 'Na-phosphate buffer' 20 mM 'natural abundance' 'TM1-TM2 peptide' 0.4 mM '[U-100% 13C; U-100% 15N; >98% 2H; Me(Ile(Hd1),Leu(Hd),Val(Hg)) 1H]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 55 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'spectra interpretation' save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'spectra interpretation' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details ; all tripleresonance experiments for assignment, 15N-NOESY, 15N-relaxation data ; save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 13C-NOESY save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $TM1-TM2_BBassign save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $TM1-TM2_BBassign save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $TM1-TM2_BBassign save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $TM1-TM2_BBassign save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $TM1-TM2_BBassign save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $TM1-TM2_BBassign save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $TM1-TM2_BBassign save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $TM1-TM2_BBassign save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $TM1-TM2_BBassign save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $TM1-TM2_15N save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $TM1-TM2_15N2H save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $TM1-TM2_13C save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $TM1-TM2_13C2H1H(Me) save_ ####################### # Sample conditions # ####################### save_TM1-TM2_conditions _Saveframe_category sample_conditions _Details 'TM1-TM2 samples were all measured under the same conditions in NMR Shigemi tubes.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . pH pressure 1 . atm temperature 320 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referencing of 1H shifts to the water line at 4.48 ppm at 47 C, 15N and 13C scale using the conversion factors of the BMRB' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.48 internal indirect . . . 0.25144954 water H 1 protons ppm 4.48 internal direct . . . 1.0 water N 15 protons ppm 4.48 internal indirect . . . 0.10132900 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $TM1-TM2_BBassign stop_ _Sample_conditions_label $TM1-TM2_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TM1_TM2 in LPPG micelles' _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 31 1 GLY HA2 H 3.85 0.02 1 2 31 1 GLY CA C 41.0 0.3 1 3 32 2 ASN HA H 4.71 0.02 1 4 32 2 ASN HB2 H 2.76 0.02 2 5 32 2 ASN HB3 H 2.82 0.02 2 6 32 2 ASN CA C 50.8 0.3 1 7 32 2 ASN CB C 36.4 0.3 1 8 33 3 GLY H H 8.47 0.02 1 9 33 3 GLY HA2 H 3.89 0.02 2 10 33 3 GLY HA3 H 3.99 0.02 2 11 33 3 GLY C C 171.5 0.3 1 12 33 3 GLY CA C 42.9 0.3 1 13 33 3 GLY N N 109.3 0.3 1 14 34 4 SER H H 8.02 0.02 1 15 34 4 SER HA H 4.48 0.02 1 16 34 4 SER HB2 H 3.81 0.02 1 17 34 4 SER C C 171.7 0.3 1 18 34 4 SER CA C 55.6 0.3 1 19 34 4 SER CB C 61.4 0.3 1 20 34 4 SER N N 115.2 0.3 1 21 35 5 THR H H 8.03 0.02 1 22 35 5 THR HA H 4.30 0.02 1 23 35 5 THR HB H 4.12 0.02 1 24 35 5 THR HG2 H 1.15 0.02 1 25 35 5 THR C C 171.4 0.3 1 26 35 5 THR CA C 59.5 0.3 1 27 35 5 THR CB C 67.2 0.3 1 28 35 5 THR CG2 C 19.0 0.3 1 29 35 5 THR N N 115.6 0.3 1 30 36 6 ILE H H 7.85 0.02 1 31 36 6 ILE HA H 4.26 0.02 1 32 36 6 ILE HB H 1.74 0.02 1 33 36 6 ILE HD1 H 0.78 0.02 1 34 36 6 ILE HG12 H 1.13 0.02 2 35 36 6 ILE HG13 H 1.48 0.02 2 36 36 6 ILE HG2 H 0.77 0.02 1 37 36 6 ILE C C 171.9 0.3 1 38 36 6 ILE CA C 58.2 0.3 1 39 36 6 ILE CB C 36.5 0.3 1 40 36 6 ILE CD1 C 10.7 0.3 1 41 36 6 ILE CG1 C 25.1 0.3 1 42 36 6 ILE CG2 C 14.8 0.3 1 43 36 6 ILE N N 122.0 0.3 1 44 37 7 THR H H 7.68 0.02 1 45 37 7 THR HA H 4.57 0.02 1 46 37 7 THR HB H 4.48 0.02 1 47 37 7 THR HG2 H 1.17 0.02 1 48 37 7 THR C C 172.8 0.3 1 49 37 7 THR CA C 57.4 0.3 1 50 37 7 THR CB C 68.7 0.3 1 51 37 7 THR CG2 C 19.2 0.3 1 52 37 7 THR N N 114.7 0.3 1 53 38 8 PHE H H 8.83 0.02 1 54 38 8 PHE HA H 4.25 0.02 1 55 38 8 PHE HB3 H 3.12 0.02 1 56 38 8 PHE HD1 H 7.18 0.02 1 57 38 8 PHE HE1 H 7.20 0.02 1 58 38 8 PHE HZ H 7.18 0.02 1 59 38 8 PHE C C 174.7 0.3 1 60 38 8 PHE CA C 58.4 0.3 1 61 38 8 PHE CB C 36.0 0.3 1 62 38 8 PHE CD1 C 129.6 0.3 1 63 38 8 PHE CE1 C 128.3 0.3 1 64 38 8 PHE CZ C 127.0 0.3 1 65 38 8 PHE N N 120.9 0.3 1 66 39 9 ASP H H 8.40 0.02 1 67 39 9 ASP HA H 4.28 0.02 1 68 39 9 ASP HB2 H 2.59 0.02 1 69 39 9 ASP C C 176.1 0.3 1 70 39 9 ASP CA C 54.5 0.3 1 71 39 9 ASP CB C 37.8 0.3 1 72 39 9 ASP N N 117.4 0.3 1 73 40 10 GLU H H 7.74 0.02 1 74 40 10 GLU HA H 4.09 0.02 1 75 40 10 GLU HB2 H 2.01 0.02 2 76 40 10 GLU HB3 H 2.16 0.02 2 77 40 10 GLU HG2 H 2.30 0.02 1 78 40 10 GLU C C 176.1 0.3 1 79 40 10 GLU CA C 55.7 0.3 1 80 40 10 GLU CB C 26.8 0.3 1 81 40 10 GLU CG C 33.2 0.3 1 82 40 10 GLU N N 118.8 0.3 1 83 41 11 LEU H H 7.77 0.02 1 84 41 11 LEU HA H 4.04 0.02 1 85 41 11 LEU HB2 H 1.56 0.02 2 86 41 11 LEU HB3 H 1.70 0.02 2 87 41 11 LEU HD1 H 0.80 0.02 1 88 41 11 LEU HD2 H 0.83 0.02 1 89 41 11 LEU HG H 1.61 0.02 1 90 41 11 LEU C C 175.5 0.3 1 91 41 11 LEU CA C 54.6 0.3 1 92 41 11 LEU CB C 39.2 0.3 1 93 41 11 LEU CD1 C 21.4 0.3 1 94 41 11 LEU CD2 C 22.4 0.3 1 95 41 11 LEU CG C 24.4 0.3 1 96 41 11 LEU N N 119.5 0.3 1 97 42 12 GLN H H 8.07 0.02 1 98 42 12 GLN HA H 3.77 0.02 1 99 42 12 GLN HB3 H 1.96 0.02 1 100 42 12 GLN HG2 H 2.17 0.02 2 101 42 12 GLN HG3 H 2.25 0.02 2 102 42 12 GLN C C 175.4 0.3 1 103 42 12 GLN CA C 56.5 0.3 1 104 42 12 GLN CB C 25.8 0.3 1 105 42 12 GLN CG C 31.5 0.3 1 106 42 12 GLN N N 116.8 0.3 1 107 43 13 GLY H H 7.81 0.02 1 108 43 13 GLY HA2 H 3.85 0.02 2 109 43 13 GLY HA3 H 3.91 0.02 2 110 43 13 GLY C C 173.0 0.3 1 111 43 13 GLY CA C 43.8 0.3 1 112 43 13 GLY N N 105.4 0.3 1 113 44 14 LEU H H 7.65 0.02 1 114 44 14 LEU HA H 4.21 0.02 1 115 44 14 LEU HB2 H 1.60 0.02 2 116 44 14 LEU HB3 H 1.84 0.02 2 117 44 14 LEU HD1 H 0.83 0.02 1 118 44 14 LEU HD2 H 0.87 0.02 1 119 44 14 LEU HG H 1.74 0.02 1 120 44 14 LEU C C 176.0 0.3 1 121 44 14 LEU CA C 54.2 0.3 1 122 44 14 LEU CB C 40.0 0.3 1 123 44 14 LEU CD1 C 21.2 0.3 1 124 44 14 LEU CD2 C 22.5 0.3 1 125 44 14 LEU CG C 24.3 0.3 1 126 44 14 LEU N N 120.9 0.3 1 127 45 15 VAL H H 7.76 0.02 1 128 45 15 VAL HA H 3.74 0.02 1 129 45 15 VAL HB H 2.13 0.02 1 130 45 15 VAL HG1 H 0.88 0.02 1 131 45 15 VAL HG2 H 0.93 0.02 1 132 45 15 VAL C C 173.1 0.3 1 133 45 15 VAL CA C 61.8 0.3 1 134 45 15 VAL CB C 29.1 0.3 1 135 45 15 VAL CG1 C 19.0 0.3 1 136 45 15 VAL CG2 C 19.2 0.3 1 137 45 15 VAL N N 117.2 0.3 1 138 46 16 ASN H H 7.82 0.02 1 139 46 16 ASN HA H 4.60 0.02 1 140 46 16 ASN HB2 H 2.82 0.02 1 141 46 16 ASN CA C 51.4 0.3 1 142 46 16 ASN CB C 36.0 0.3 1 143 46 16 ASN N N 118.4 0.3 1 144 47 17 SER H H 8.16 0.02 1 145 47 17 SER HA H 4.38 0.02 1 146 47 17 SER HB2 H 3.97 0.02 2 147 47 17 SER HB3 H 4.03 0.02 2 148 47 17 SER CA C 57.9 0.3 1 149 47 17 SER CB C 61.0 0.3 1 150 48 18 THR H H 8.13 0.02 1 151 48 18 THR HA H 3.99 0.02 1 152 48 18 THR HB H 4.18 0.02 1 153 48 18 THR HG2 H 1.20 0.02 1 154 48 18 THR C C 173.8 0.3 1 155 48 18 THR CA C 63.5 0.3 1 156 48 18 THR CB C 66.0 0.3 1 157 48 18 THR CG2 C 19.4 0.3 1 158 48 18 THR N N 118.3 0.3 1 159 49 19 VAL H H 8.10 0.02 1 160 49 19 VAL HA H 3.64 0.02 1 161 49 19 VAL HB H 2.17 0.02 1 162 49 19 VAL HG1 H 0.93 0.02 1 163 49 19 VAL HG2 H 1.04 0.02 1 164 49 19 VAL C C 174.7 0.3 1 165 49 19 VAL CA C 64.0 0.3 1 166 49 19 VAL CB C 29.0 0.3 1 167 49 19 VAL CG1 C 19.0 0.3 1 168 49 19 VAL CG2 C 20.3 0.3 1 169 49 19 VAL N N 120.8 0.3 1 170 50 20 THR H H 7.83 0.02 1 171 50 20 THR HA H 3.74 0.02 1 172 50 20 THR HB H 4.23 0.02 1 173 50 20 THR HG2 H 1.19 0.02 1 174 50 20 THR C C 173.8 0.3 1 175 50 20 THR CA C 64.4 0.3 1 176 50 20 THR CB C 65.5 0.3 1 177 50 20 THR CG2 C 19.8 0.3 1 178 50 20 THR N N 114.0 0.3 1 179 51 21 GLN H H 7.92 0.02 1 180 51 21 GLN HA H 3.97 0.02 1 181 51 21 GLN HB3 H 2.14 0.02 1 182 51 21 GLN HG2 H 2.43 0.02 1 183 51 21 GLN C C 175.9 0.3 1 184 51 21 GLN CA C 56.3 0.3 1 185 51 21 GLN CB C 25.7 0.3 1 186 51 21 GLN CG C 31.6 0.3 1 187 51 21 GLN N N 118.4 0.3 1 188 52 22 ALA H H 7.96 0.02 1 189 52 22 ALA HA H 4.16 0.02 1 190 52 22 ALA HB H 1.53 0.02 1 191 52 22 ALA C C 176.8 0.3 1 192 52 22 ALA CA C 52.8 0.3 1 193 52 22 ALA CB C 15.7 0.3 1 194 52 22 ALA N N 122.2 0.3 1 195 53 23 ILE H H 8.10 0.02 1 196 53 23 ILE HA H 3.66 0.02 1 197 53 23 ILE HB H 2.01 0.02 1 198 53 23 ILE HD1 H 0.80 0.02 1 199 53 23 ILE HG12 H 1.06 0.02 2 200 53 23 ILE HG13 H 1.87 0.02 2 201 53 23 ILE HG2 H 0.85 0.02 1 202 53 23 ILE C C 175.3 0.3 1 203 53 23 ILE CA C 62.7 0.3 1 204 53 23 ILE CB C 35.1 0.3 1 205 53 23 ILE CD1 C 11.0 0.3 1 206 53 23 ILE CG1 C 26.7 0.3 1 207 53 23 ILE CG2 C 14.7 0.3 1 208 53 23 ILE N N 117.5 0.3 1 209 54 24 LEU H H 8.16 0.02 1 210 54 24 LEU HA H 3.97 0.02 1 211 54 24 LEU HB2 H 1.52 0.02 2 212 54 24 LEU HB3 H 1.82 0.02 2 213 54 24 LEU HD1 H 0.82 0.02 1 214 54 24 LEU HD2 H 0.85 0.02 1 215 54 24 LEU HG H 1.78 0.02 1 216 54 24 LEU C C 176.6 0.3 1 217 54 24 LEU CA C 55.5 0.3 1 218 54 24 LEU CB C 38.7 0.3 1 219 54 24 LEU CD1 C 20.4 0.3 1 220 54 24 LEU CD2 C 22.3 0.3 1 221 54 24 LEU CG C 24.4 0.3 1 222 54 24 LEU N N 118.9 0.3 1 223 55 25 PHE H H 8.20 0.02 1 224 55 25 PHE HA H 4.24 0.02 1 225 55 25 PHE HB3 H 3.26 0.02 1 226 55 25 PHE HD1 H 7.16 0.02 1 227 55 25 PHE HE1 H 7.18 0.02 1 228 55 25 PHE HZ H 7.13 0.02 1 229 55 25 PHE C C 176.3 0.3 1 230 55 25 PHE CA C 58.5 0.3 1 231 55 25 PHE CB C 36.3 0.3 1 232 55 25 PHE CD1 C 129.2 0.3 1 233 55 25 PHE CE1 C 128.5 0.3 1 234 55 25 PHE CZ C 127.0 0.3 1 235 55 25 PHE N N 119.1 0.3 1 236 56 26 GLY H H 8.57 0.02 1 237 56 26 GLY HA2 H 3.58 0.02 2 238 56 26 GLY HA3 H 3.67 0.02 2 239 56 26 GLY C C 172.2 0.3 1 240 56 26 GLY CA C 44.9 0.3 1 241 56 26 GLY N N 108.9 0.3 1 242 57 27 VAL H H 8.55 0.02 1 243 57 27 VAL HA H 3.64 0.02 1 244 57 27 VAL HB H 2.17 0.02 1 245 57 27 VAL HG1 H 0.92 0.02 1 246 57 27 VAL HG2 H 1.04 0.02 1 247 57 27 VAL C C 175.0 0.3 1 248 57 27 VAL CA C 63.8 0.3 1 249 57 27 VAL CB C 29.0 0.3 1 250 57 27 VAL CG1 C 18.9 0.3 1 251 57 27 VAL CG2 C 20.1 0.3 1 252 57 27 VAL N N 120.0 0.3 1 253 58 28 ARG H H 8.03 0.02 1 254 58 28 ARG HA H 4.02 0.02 1 255 58 28 ARG HB3 H 1.85 0.02 1 256 58 28 ARG HD2 H 3.14 0.02 1 257 58 28 ARG HG2 H 1.61 0.02 2 258 58 28 ARG HG3 H 1.77 0.02 2 259 58 28 ARG C C 176.7 0.3 1 260 58 28 ARG CA C 56.7 0.3 1 261 58 28 ARG CB C 27.6 0.3 1 262 58 28 ARG CD C 41.0 0.3 1 263 58 28 ARG CG C 25.2 0.3 1 264 58 28 ARG N N 118.3 0.3 1 265 59 29 SER H H 8.02 0.02 1 266 59 29 SER HA H 4.28 0.02 1 267 59 29 SER HB2 H 3.62 0.02 1 268 59 29 SER C C 173.3 0.3 1 269 59 29 SER CA C 58.2 0.3 1 270 59 29 SER CB C 60.7 0.3 1 271 59 29 SER N N 114.7 0.3 1 272 60 30 GLY H H 8.31 0.02 1 273 60 30 GLY HA2 H 3.63 0.02 2 274 60 30 GLY HA3 H 3.75 0.02 2 275 60 30 GLY C C 171.9 0.3 1 276 60 30 GLY CA C 44.5 0.3 1 277 60 30 GLY N N 109.7 0.3 1 278 61 31 ALA H H 8.33 0.02 1 279 61 31 ALA HA H 3.97 0.02 1 280 61 31 ALA HB H 1.45 0.02 1 281 61 31 ALA C C 177.2 0.3 1 282 61 31 ALA CA C 52.9 0.3 1 283 61 31 ALA CB C 15.5 0.3 1 284 61 31 ALA N N 122.7 0.3 1 285 62 32 ALA H H 7.86 0.02 1 286 62 32 ALA HA H 4.12 0.02 1 287 62 32 ALA HB H 1.48 0.02 1 288 62 32 ALA C C 177.4 0.3 1 289 62 32 ALA CA C 52.2 0.3 1 290 62 32 ALA CB C 15.6 0.3 1 291 62 32 ALA N N 120.4 0.3 1 292 63 33 ALA H H 7.92 0.02 1 293 63 33 ALA HA H 4.07 0.02 1 294 63 33 ALA HB H 1.45 0.02 1 295 63 33 ALA C C 176.2 0.3 1 296 63 33 ALA CA C 52.1 0.3 1 297 63 33 ALA CB C 15.8 0.3 1 298 63 33 ALA N N 120.1 0.3 1 299 64 34 LEU H H 8.09 0.02 1 300 64 34 LEU HA H 3.98 0.02 1 301 64 34 LEU HB2 H 1.67 0.02 2 302 64 34 LEU HB3 H 1.77 0.02 2 303 64 34 LEU HD1 H 0.84 0.02 1 304 64 34 LEU HD2 H 0.85 0.02 1 305 64 34 LEU HG H 1.76 0.02 1 306 64 34 LEU C C 175.9 0.3 1 307 64 34 LEU CA C 55.5 0.3 1 308 64 34 LEU CB C 39.1 0.3 1 309 64 34 LEU CD1 C 21.8 0.3 1 310 64 34 LEU CD2 C 22.3 0.3 1 311 64 34 LEU CG C 24.4 0.3 1 312 64 34 LEU N N 116.4 0.3 1 313 65 35 THR H H 7.86 0.02 1 314 65 35 THR HA H 3.77 0.02 1 315 65 35 THR HB H 4.24 0.02 1 316 65 35 THR HG2 H 1.21 0.02 1 317 65 35 THR C C 173.1 0.3 1 318 65 35 THR CA C 64.6 0.3 1 319 65 35 THR CB C 66.0 0.3 1 320 65 35 THR CG2 C 19.0 0.3 1 321 65 35 THR N N 113.5 0.3 1 322 66 36 LEU H H 7.43 0.02 1 323 66 36 LEU HA H 4.00 0.02 1 324 66 36 LEU HB2 H 1.57 0.02 2 325 66 36 LEU HB3 H 1.85 0.02 2 326 66 36 LEU HD1 H 0.82 0.02 1 327 66 36 LEU HD2 H 0.87 0.02 1 328 66 36 LEU HG H 1.69 0.02 1 329 66 36 LEU C C 176.8 0.3 1 330 66 36 LEU CA C 55.5 0.3 1 331 66 36 LEU CB C 39.2 0.3 1 332 66 36 LEU CD1 C 21.3 0.3 1 333 66 36 LEU CD2 C 22.5 0.3 1 334 66 36 LEU CG C 24.2 0.3 1 335 66 36 LEU N N 120.2 0.3 1 336 67 37 ILE H H 7.75 0.02 1 337 67 37 ILE HA H 3.80 0.02 1 338 67 37 ILE HB H 2.05 0.02 1 339 67 37 ILE HD1 H 0.82 0.02 1 340 67 37 ILE HG12 H 1.15 0.02 2 341 67 37 ILE HG13 H 1.75 0.02 2 342 67 37 ILE HG2 H 0.88 0.02 1 343 67 37 ILE C C 175.0 0.3 1 344 67 37 ILE CA C 62.6 0.3 1 345 67 37 ILE CB C 35.3 0.3 1 346 67 37 ILE CD1 C 10.8 0.3 1 347 67 37 ILE CG1 C 26.5 0.3 1 348 67 37 ILE CG2 C 14.6 0.3 1 349 67 37 ILE N N 119.6 0.3 1 350 68 38 VAL H H 8.25 0.02 1 351 68 38 VAL HA H 3.59 0.02 1 352 68 38 VAL HB H 2.26 0.02 1 353 68 38 VAL HG1 H 0.94 0.02 1 354 68 38 VAL HG2 H 1.06 0.02 1 355 68 38 VAL C C 176.6 0.3 1 356 68 38 VAL CA C 65.0 0.3 1 357 68 38 VAL CB C 28.9 0.3 1 358 68 38 VAL CG1 C 19.1 0.3 1 359 68 38 VAL CG2 C 20.7 0.3 1 360 68 38 VAL N N 119.6 0.3 1 361 69 39 VAL H H 8.37 0.02 1 362 69 39 VAL HA H 3.62 0.02 1 363 69 39 VAL HB H 2.23 0.02 1 364 69 39 VAL HG1 H 0.94 0.02 1 365 69 39 VAL HG2 H 1.08 0.02 1 366 69 39 VAL C C 175.8 0.3 1 367 69 39 VAL CA C 64.2 0.3 1 368 69 39 VAL CB C 28.9 0.3 1 369 69 39 VAL CG1 C 18.5 0.3 1 370 69 39 VAL CG2 C 20.2 0.3 1 371 69 39 VAL N N 121.7 0.3 1 372 70 40 TRP H H 8.32 0.02 1 373 70 40 TRP HA H 4.15 0.02 1 374 70 40 TRP HB2 H 3.36 0.02 2 375 70 40 TRP HB3 H 3.54 0.02 2 376 70 40 TRP HE1 H 10.16 0.02 1 377 70 40 TRP HE3 H 7.20 0.02 1 378 70 40 TRP HZ2 H 6.77 0.02 1 379 70 40 TRP C C 176.6 0.3 1 380 70 40 TRP CA C 59.7 0.3 1 381 70 40 TRP CB C 26.4 0.3 1 382 70 40 TRP CE3 C 124.5 0.3 1 383 70 40 TRP CZ2 C 114.2 0.3 1 384 70 40 TRP N N 122.4 0.3 1 385 70 40 TRP NE1 N 129.5 0.3 1 386 71 41 ILE H H 8.78 0.02 1 387 71 41 ILE HA H 3.51 0.02 1 388 71 41 ILE HB H 2.06 0.02 1 389 71 41 ILE HD1 H 0.89 0.02 1 390 71 41 ILE HG12 H 1.30 0.02 2 391 71 41 ILE HG13 H 2.08 0.02 2 392 71 41 ILE HG2 H 0.94 0.02 1 393 71 41 ILE C C 175.6 0.3 1 394 71 41 ILE CA C 62.5 0.3 1 395 71 41 ILE CB C 35.7 0.3 1 396 71 41 ILE CD1 C 11.4 0.3 1 397 71 41 ILE CG1 C 26.7 0.3 1 398 71 41 ILE CG2 C 14.9 0.3 1 399 71 41 ILE N N 117.5 0.3 1 400 72 42 THR H H 8.28 0.02 1 401 72 42 THR HA H 4.00 0.02 1 402 72 42 THR HB H 4.31 0.02 1 403 72 42 THR HG2 H 1.27 0.02 1 404 72 42 THR C C 173.8 0.3 1 405 72 42 THR CA C 62.5 0.3 1 406 72 42 THR CB C 66.5 0.3 1 407 72 42 THR CG2 C 19.3 0.3 1 408 72 42 THR N N 110.7 0.3 1 409 73 43 SER H H 7.81 0.02 1 410 73 43 SER HA H 4.32 0.02 1 411 73 43 SER HB2 H 3.90 0.02 1 412 73 43 SER C C 172.8 0.3 1 413 73 43 SER CA C 57.6 0.3 1 414 73 43 SER CB C 60.9 0.3 1 415 73 43 SER N N 115.9 0.3 1 416 74 44 ARG H H 7.49 0.02 1 417 74 44 ARG HA H 4.12 0.02 1 418 74 44 ARG HB2 H 1.43 0.02 2 419 74 44 ARG HB3 H 1.65 0.02 2 420 74 44 ARG HD2 H 2.43 0.02 2 421 74 44 ARG HD3 H 2.62 0.02 2 422 74 44 ARG HG2 H 1.19 0.02 2 423 74 44 ARG HG3 H 1.31 0.02 2 424 74 44 ARG C C 174.2 0.3 1 425 74 44 ARG CA C 53.6 0.3 1 426 74 44 ARG CB C 27.7 0.3 1 427 74 44 ARG CD C 39.9 0.3 1 428 74 44 ARG CG C 23.8 0.3 1 429 74 44 ARG N N 120.1 0.3 1 430 75 45 SER H H 7.89 0.02 1 431 75 45 SER HA H 4.21 0.02 1 432 75 45 SER HB2 H 3.78 0.02 1 433 75 45 SER C C 172.3 0.3 1 434 75 45 SER CA C 56.8 0.3 1 435 75 45 SER CB C 60.9 0.3 1 436 75 45 SER N N 114.4 0.3 1 437 76 46 ARG H H 7.85 0.02 1 438 76 46 ARG HA H 4.22 0.02 1 439 76 46 ARG HB2 H 1.70 0.02 2 440 76 46 ARG HB3 H 1.84 0.02 2 441 76 46 ARG HD2 H 3.04 0.02 1 442 76 46 ARG HG2 H 1.56 0.02 1 443 76 46 ARG C C 173.5 0.3 1 444 76 46 ARG CA C 53.9 0.3 1 445 76 46 ARG CB C 27.8 0.3 1 446 76 46 ARG CD C 40.6 0.3 1 447 76 46 ARG CG C 24.6 0.3 1 448 76 46 ARG N N 120.6 0.3 1 449 77 47 LYS H H 7.90 0.02 1 450 77 47 LYS HA H 4.32 0.02 1 451 77 47 LYS HB2 H 1.68 0.02 2 452 77 47 LYS HB3 H 1.82 0.02 2 453 77 47 LYS HD2 H 1.60 0.02 1 454 77 47 LYS HE2 H 2.90 0.02 1 455 77 47 LYS HG2 H 1.33 0.02 2 456 77 47 LYS HG3 H 1.38 0.02 2 457 77 47 LYS C C 173.6 0.3 1 458 77 47 LYS CA C 53.4 0.3 1 459 77 47 LYS CB C 30.5 0.3 1 460 77 47 LYS CD C 26.3 0.3 1 461 77 47 LYS CE C 39.4 0.3 1 462 77 47 LYS CG C 22.1 0.3 1 463 77 47 LYS N N 119.1 0.3 1 464 78 48 THR H H 7.84 0.02 1 465 78 48 THR HA H 4.39 0.02 1 466 78 48 THR HB H 4.05 0.02 1 467 78 48 THR HG2 H 1.15 0.02 1 468 78 48 THR C C 174.0 0.3 1 469 78 48 THR CA C 59.5 0.3 1 470 78 48 THR CB C 66.6 0.3 1 471 78 48 THR CG2 C 19.1 0.3 1 472 78 48 THR N N 116.2 0.3 1 473 79 49 PRO HA H 4.41 0.02 1 474 79 49 PRO HB2 H 1.74 0.02 2 475 79 49 PRO HB3 H 2.16 0.02 2 476 79 49 PRO HD2 H 3.57 0.02 2 477 79 49 PRO HD3 H 3.82 0.02 2 478 79 49 PRO HG2 H 1.91 0.02 1 479 79 49 PRO CA C 60.8 0.3 1 480 79 49 PRO CB C 28.9 0.3 1 481 79 49 PRO CD C 48.0 0.3 1 482 79 49 PRO CG C 25.0 0.3 1 483 80 50 ILE H H 7.85 0.02 1 484 80 50 ILE HA H 3.88 0.02 1 485 80 50 ILE HB H 1.81 0.02 1 486 80 50 ILE HD1 H 0.79 0.02 1 487 80 50 ILE HG12 H 1.18 0.02 2 488 80 50 ILE HG13 H 1.41 0.02 2 489 80 50 ILE HG2 H 0.82 0.02 1 490 80 50 ILE C C 173.5 0.3 1 491 80 50 ILE CA C 59.8 0.3 1 492 80 50 ILE CB C 35.6 0.3 1 493 80 50 ILE CD1 C 10.4 0.3 1 494 80 50 ILE CG1 C 25.3 0.3 1 495 80 50 ILE CG2 C 15.1 0.3 1 496 80 50 ILE N N 119.4 0.3 1 497 81 51 PHE H H 7.73 0.02 1 498 81 51 PHE HA H 4.50 0.02 1 499 81 51 PHE HB3 H 3.10 0.02 1 500 81 51 PHE HD1 H 7.19 0.02 1 501 81 51 PHE HE1 H 7.21 0.02 1 502 81 51 PHE HZ H 7.09 0.02 1 503 81 51 PHE CA C 56.2 0.3 1 504 81 51 PHE CB C 36.5 0.3 1 505 81 51 PHE CD1 C 129.0 0.3 1 506 81 51 PHE CE1 C 128.7 0.3 1 507 81 51 PHE CZ C 126.7 0.3 1 508 81 51 PHE N N 118.9 0.3 1 509 82 52 ILE H H 7.42 0.02 1 510 82 52 ILE HA H 3.88 0.02 1 511 82 52 ILE HB H 1.83 0.02 1 512 82 52 ILE HD1 H 0.78 0.02 1 513 82 52 ILE HG12 H 1.07 0.02 2 514 82 52 ILE HG13 H 1.38 0.02 2 515 82 52 ILE HG2 H 0.78 0.02 1 516 82 52 ILE C C 173.8 0.3 1 517 82 52 ILE CA C 59.7 0.3 1 518 82 52 ILE CB C 35.4 0.3 1 519 82 52 ILE CD1 C 10.3 0.3 1 520 82 52 ILE CG1 C 25.3 0.3 1 521 82 52 ILE CG2 C 15.0 0.3 1 522 82 52 ILE N N 118.0 0.3 1 523 83 53 ILE H H 7.54 0.02 1 524 83 53 ILE HA H 3.89 0.02 1 525 83 53 ILE HB H 1.86 0.02 1 526 83 53 ILE HD1 H 0.78 0.02 1 527 83 53 ILE HG12 H 1.15 0.02 2 528 83 53 ILE HG13 H 1.48 0.02 2 529 83 53 ILE HG2 H 0.86 0.02 1 530 83 53 ILE C C 174.3 0.3 1 531 83 53 ILE CA C 59.8 0.3 1 532 83 53 ILE CB C 35.6 0.3 1 533 83 53 ILE CD1 C 10.5 0.3 1 534 83 53 ILE CG1 C 25.4 0.3 1 535 83 53 ILE CG2 C 15.0 0.3 1 536 83 53 ILE N N 119.3 0.3 1 537 84 54 ASN H H 8.03 0.02 1 538 84 54 ASN HA H 4.62 0.02 1 539 84 54 ASN HB2 H 2.86 0.02 2 540 84 54 ASN HB3 H 2.93 0.02 2 541 84 54 ASN CA C 51.5 0.3 1 542 84 54 ASN CB C 36.5 0.3 1 543 84 54 ASN N N 118.3 0.3 1 544 85 55 GLN H H 8.04 0.02 1 545 85 55 GLN HA H 4.21 0.02 1 546 85 55 GLN HB3 H 1.89 0.02 1 547 85 55 GLN HG2 H 2.14 0.02 2 548 85 55 GLN HG3 H 2.29 0.02 2 549 85 55 GLN CA C 54.4 0.3 1 550 85 55 GLN CB C 25.6 0.3 1 551 85 55 GLN CG C 30.8 0.3 1 552 86 56 VAL H H 7.72 0.02 1 553 86 56 VAL HA H 3.80 0.02 1 554 86 56 VAL HB H 2.16 0.02 1 555 86 56 VAL HG1 H 0.94 0.02 1 556 86 56 VAL HG2 H 1.01 0.02 1 557 86 56 VAL C C 174.2 0.3 1 558 86 56 VAL CA C 62.7 0.3 1 559 86 56 VAL CB C 29.1 0.3 1 560 86 56 VAL CG1 C 18.6 0.3 1 561 86 56 VAL CG2 C 19.6 0.3 1 562 86 56 VAL N N 118.7 0.3 1 563 87 57 SER H H 8.08 0.02 1 564 87 57 SER HA H 4.20 0.02 1 565 87 57 SER HB2 H 3.89 0.02 1 566 87 57 SER C C 173.8 0.3 1 567 87 57 SER CA C 58.4 0.3 1 568 87 57 SER CB C 60.0 0.3 1 569 87 57 SER N N 115.3 0.3 1 570 88 58 LEU H H 7.78 0.02 1 571 88 58 LEU HA H 4.06 0.02 1 572 88 58 LEU HB2 H 1.61 0.02 2 573 88 58 LEU HB3 H 1.66 0.02 2 574 88 58 LEU HD1 H 0.88 0.02 1 575 88 58 LEU HD2 H 0.82 0.02 1 576 88 58 LEU HG H 1.69 0.02 1 577 88 58 LEU CA C 55.3 0.3 1 578 88 58 LEU CB C 39.2 0.3 1 579 88 58 LEU CD1 C 21.7 0.3 1 580 88 58 LEU CD2 C 22.2 0.3 1 581 88 58 LEU CG C 24.2 0.3 1 582 88 58 LEU N N 121.9 0.3 1 583 89 59 PHE H H 7.98 0.02 1 584 89 59 PHE HA H 4.19 0.02 1 585 89 59 PHE HB3 H 3.18 0.02 1 586 89 59 PHE HD1 H 7.16 0.02 1 587 89 59 PHE HE1 H 7.11 0.02 1 588 89 59 PHE HZ H 7.05 0.02 1 589 89 59 PHE C C 174.6 0.3 1 590 89 59 PHE CA C 58.3 0.3 1 591 89 59 PHE CB C 35.9 0.3 1 592 89 59 PHE CD1 C 128.9 0.3 1 593 89 59 PHE CE1 C 128.3 0.3 1 594 89 59 PHE CZ C 126.6 0.3 1 595 89 59 PHE N N 117.1 0.3 1 596 90 60 LEU H H 8.01 0.02 1 597 90 60 LEU HA H 3.87 0.02 1 598 90 60 LEU HB2 H 1.40 0.02 2 599 90 60 LEU HB3 H 1.92 0.02 2 600 90 60 LEU HD1 H 0.85 0.02 1 601 90 60 LEU HD2 H 0.91 0.02 1 602 90 60 LEU HG H 1.81 0.02 1 603 90 60 LEU C C 176.8 0.3 1 604 90 60 LEU CA C 55.4 0.3 1 605 90 60 LEU CB C 38.9 0.3 1 606 90 60 LEU CD1 C 20.4 0.3 1 607 90 60 LEU CD2 C 22.7 0.3 1 608 90 60 LEU CG C 24.4 0.3 1 609 90 60 LEU N N 117.7 0.3 1 610 91 61 ILE H H 7.91 0.02 1 611 91 61 ILE HA H 3.79 0.02 1 612 91 61 ILE HB H 2.05 0.02 1 613 91 61 ILE HD1 H 0.80 0.02 1 614 91 61 ILE HG12 H 1.09 0.02 2 615 91 61 ILE HG13 H 1.82 0.02 2 616 91 61 ILE HG2 H 0.96 0.02 1 617 91 61 ILE CA C 62.5 0.3 1 618 91 61 ILE CB C 35.4 0.3 1 619 91 61 ILE CD1 C 10.9 0.3 1 620 91 61 ILE CG1 C 26.6 0.3 1 621 91 61 ILE CG2 C 15.0 0.3 1 622 91 61 ILE N N 118.4 0.3 1 623 92 62 ILE H H 7.93 0.02 1 624 92 62 ILE HA H 3.62 0.02 1 625 92 62 ILE HB H 1.99 0.02 1 626 92 62 ILE HD1 H 0.79 0.02 1 627 92 62 ILE HG12 H 1.13 0.02 2 628 92 62 ILE HG13 H 1.75 0.02 2 629 92 62 ILE HG2 H 0.86 0.02 1 630 92 62 ILE C C 175.0 0.3 1 631 92 62 ILE CA C 62.8 0.3 1 632 92 62 ILE CB C 34.6 0.3 1 633 92 62 ILE CD1 C 10.6 0.3 1 634 92 62 ILE CG1 C 26.4 0.3 1 635 92 62 ILE CG2 C 14.8 0.3 1 636 92 62 ILE N N 121.8 0.3 1 637 93 63 LEU H H 8.25 0.02 1 638 93 63 LEU HA H 3.88 0.02 1 639 93 63 LEU HB2 H 1.44 0.02 2 640 93 63 LEU HB3 H 1.58 0.02 2 641 93 63 LEU HD1 H 0.78 0.02 1 642 93 63 LEU HD2 H 0.76 0.02 1 643 93 63 LEU HG H 1.49 0.02 1 644 93 63 LEU C C 175.9 0.3 1 645 93 63 LEU CA C 55.8 0.3 1 646 93 63 LEU CB C 39.1 0.3 1 647 93 63 LEU CD1 C 21.7 0.3 1 648 93 63 LEU CD2 C 22.0 0.3 1 649 93 63 LEU CG C 24.3 0.3 1 650 93 63 LEU N N 119.8 0.3 1 651 94 64 HIS H H 8.33 0.02 1 652 94 64 HIS HA H 4.29 0.02 1 653 94 64 HIS HB3 H 3.29 0.02 1 654 94 64 HIS HD2 H 7.13 0.02 1 655 94 64 HIS HE1 H 8.46 0.02 1 656 94 64 HIS C C 175.2 0.3 1 657 94 64 HIS CA C 56.0 0.3 1 658 94 64 HIS CB C 25.9 0.3 1 659 94 64 HIS CD2 C 116.8 0.3 1 660 94 64 HIS CE1 C 134.2 0.3 1 661 94 64 HIS N N 114.7 0.3 1 662 95 65 SER H H 8.15 0.02 1 663 95 65 SER HA H 4.25 0.02 1 664 95 65 SER HB2 H 3.82 0.02 1 665 95 65 SER C C 172.5 0.3 1 666 95 65 SER CA C 59.9 0.3 1 667 95 65 SER CB C 60.5 0.3 1 668 95 65 SER N N 116.2 0.3 1 669 96 66 ALA H H 8.22 0.02 1 670 96 66 ALA HA H 4.08 0.02 1 671 96 66 ALA HB H 1.49 0.02 1 672 96 66 ALA C C 176.4 0.3 1 673 96 66 ALA CA C 52.6 0.3 1 674 96 66 ALA CB C 15.6 0.3 1 675 96 66 ALA N N 123.5 0.3 1 676 97 67 LEU H H 7.87 0.02 1 677 97 67 LEU HA H 3.98 0.02 1 678 97 67 LEU HB2 H 1.50 0.02 2 679 97 67 LEU HB3 H 1.81 0.02 2 680 97 67 LEU HD1 H 0.82 0.02 1 681 97 67 LEU HD2 H 0.85 0.02 1 682 97 67 LEU HG H 1.76 0.02 1 683 97 67 LEU C C 176.7 0.3 1 684 97 67 LEU CA C 55.0 0.3 1 685 97 67 LEU CB C 38.7 0.3 1 686 97 67 LEU CD1 C 20.5 0.3 1 687 97 67 LEU CD2 C 22.4 0.3 1 688 97 67 LEU CG C 24.4 0.3 1 689 97 67 LEU N N 115.8 0.3 1 690 98 68 TYR H H 7.83 0.02 1 691 98 68 TYR HA H 4.32 0.02 1 692 98 68 TYR HB2 H 3.00 0.02 2 693 98 68 TYR HB3 H 3.07 0.02 2 694 98 68 TYR HD1 H 6.81 0.02 1 695 98 68 TYR HE1 H 6.66 0.02 1 696 98 68 TYR C C 174.9 0.3 1 697 98 68 TYR CA C 58.2 0.3 1 698 98 68 TYR CB C 35.5 0.3 1 699 98 68 TYR CD1 C 130.3 0.3 1 700 98 68 TYR CE1 C 115.6 0.3 1 701 98 68 TYR N N 120.3 0.3 1 702 99 69 PHE H H 8.11 0.02 1 703 99 69 PHE HA H 4.20 0.02 1 704 99 69 PHE HB3 H 3.19 0.02 1 705 99 69 PHE HD1 H 7.11 0.02 1 706 99 69 PHE HE1 H 7.16 0.02 1 707 99 69 PHE HZ H 7.11 0.02 1 708 99 69 PHE C C 173.6 0.3 1 709 99 69 PHE CA C 58.4 0.3 1 710 99 69 PHE CB C 36.1 0.3 1 711 99 69 PHE CD1 C 128.7 0.3 1 712 99 69 PHE CE1 C 128.4 0.3 1 713 99 69 PHE CZ C 126.7 0.3 1 714 99 69 PHE N N 117.6 0.3 1 715 100 70 LYS H H 8.03 0.02 1 716 100 70 LYS HA H 3.80 0.02 1 717 100 70 LYS HB2 H 1.83 0.02 2 718 100 70 LYS HB3 H 1.95 0.02 2 719 100 70 LYS HD2 H 1.57 0.02 2 720 100 70 LYS HD3 H 1.62 0.02 2 721 100 70 LYS HE2 H 2.89 0.02 1 722 100 70 LYS HG2 H 1.37 0.02 1 723 100 70 LYS C C 175.7 0.3 1 724 100 70 LYS CA C 57.3 0.3 1 725 100 70 LYS CB C 29.5 0.3 1 726 100 70 LYS CD C 27.0 0.3 1 727 100 70 LYS CE C 39.3 0.3 1 728 100 70 LYS CG C 22.4 0.3 1 729 100 70 LYS N N 118.3 0.3 1 730 101 71 TYR H H 7.72 0.02 1 731 101 71 TYR HA H 4.21 0.02 1 732 101 71 TYR HB2 H 3.09 0.02 2 733 101 71 TYR HB3 H 3.15 0.02 2 734 101 71 TYR HD1 H 6.97 0.02 1 735 101 71 TYR HE1 H 6.73 0.02 1 736 101 71 TYR C C 175.3 0.3 1 737 101 71 TYR CA C 57.8 0.3 1 738 101 71 TYR CB C 34.7 0.3 1 739 101 71 TYR CD1 C 130.7 0.3 1 740 101 71 TYR CE1 C 115.8 0.3 1 741 101 71 TYR N N 119.6 0.3 1 742 102 72 LEU H H 7.95 0.02 1 743 102 72 LEU HA H 3.80 0.02 1 744 102 72 LEU HB2 H 1.41 0.02 2 745 102 72 LEU HB3 H 1.71 0.02 2 746 102 72 LEU HD2 H 0.82 0.02 1 747 102 72 LEU HG H 1.51 0.02 1 748 102 72 LEU C C 176.3 0.3 1 749 102 72 LEU CA C 55.1 0.3 1 750 102 72 LEU CB C 39.5 0.3 1 751 102 72 LEU CD1 C 20.9 0.3 1 752 102 72 LEU CD2 C 22.8 0.3 1 753 102 72 LEU CG C 24.0 0.3 1 754 102 72 LEU N N 121.0 0.3 1 755 103 73 LEU H H 7.87 0.02 1 756 103 73 LEU HA H 4.03 0.02 1 757 103 73 LEU HB2 H 1.56 0.02 2 758 103 73 LEU HB3 H 1.65 0.02 2 759 103 73 LEU HD1 H 0.75 0.02 1 760 103 73 LEU HD2 H 0.77 0.02 1 761 103 73 LEU HG H 1.62 0.02 1 762 103 73 LEU C C 176.2 0.3 1 763 103 73 LEU CA C 54.5 0.3 1 764 103 73 LEU CB C 39.2 0.3 1 765 103 73 LEU CD1 C 21.1 0.3 1 766 103 73 LEU CD2 C 22.4 0.3 1 767 103 73 LEU CG C 24.4 0.3 1 768 103 73 LEU N N 116.9 0.3 1 769 104 74 SER H H 7.78 0.02 1 770 104 74 SER HA H 4.23 0.02 1 771 104 74 SER HB2 H 3.86 0.02 1 772 104 74 SER C C 172.8 0.3 1 773 104 74 SER CA C 57.9 0.3 1 774 104 74 SER CB C 60.8 0.3 1 775 104 74 SER N N 113.2 0.3 1 776 105 75 ASN H H 7.72 0.02 1 777 105 75 ASN HA H 4.53 0.02 1 778 105 75 ASN HB2 H 2.38 0.02 2 779 105 75 ASN HB3 H 2.48 0.02 2 780 105 75 ASN C C 173.1 0.3 1 781 105 75 ASN CA C 51.8 0.3 1 782 105 75 ASN CB C 36.6 0.3 1 783 105 75 ASN N N 118.4 0.3 1 784 106 76 TYR H H 7.72 0.02 1 785 106 76 TYR HA H 4.38 0.02 1 786 106 76 TYR HB2 H 2.88 0.02 2 787 106 76 TYR HB3 H 3.08 0.02 2 788 106 76 TYR HD1 H 7.03 0.02 1 789 106 76 TYR HE1 H 6.69 0.02 1 790 106 76 TYR C C 173.0 0.3 1 791 106 76 TYR CA C 56.7 0.3 1 792 106 76 TYR CB C 36.1 0.3 1 793 106 76 TYR CD1 C 130.6 0.3 1 794 106 76 TYR CE1 C 115.6 0.3 1 795 106 76 TYR N N 118.9 0.3 1 796 107 77 SER H H 7.65 0.02 1 797 107 77 SER HA H 4.33 0.02 1 798 107 77 SER HB2 H 3.73 0.02 2 799 107 77 SER HB3 H 3.81 0.02 2 800 107 77 SER C C 171.8 0.3 1 801 107 77 SER CA C 55.8 0.3 1 802 107 77 SER CB C 61.4 0.3 1 803 107 77 SER N N 114.3 0.3 1 804 108 78 SER H H 7.94 0.02 1 805 108 78 SER HA H 4.44 0.02 1 806 108 78 SER HB2 H 3.84 0.02 1 807 108 78 SER C C 171.9 0.3 1 808 108 78 SER CA C 55.8 0.3 1 809 108 78 SER CB C 61.2 0.3 1 810 108 78 SER N N 116.6 0.3 1 811 109 79 VAL H H 7.85 0.02 1 812 109 79 VAL HA H 4.17 0.02 1 813 109 79 VAL HB H 2.10 0.02 1 814 109 79 VAL HG2 H 0.88 0.02 1 815 109 79 VAL C C 172.9 0.3 1 816 109 79 VAL CA C 59.9 0.3 1 817 109 79 VAL CB C 29.9 0.3 1 818 109 79 VAL CG1 C 17.7 0.3 1 819 109 79 VAL CG2 C 18.7 0.3 1 820 109 79 VAL N N 120.2 0.3 1 821 110 80 THR H H 7.52 0.02 1 822 110 80 THR HA H 4.11 0.02 1 823 110 80 THR HB H 4.14 0.02 1 824 110 80 THR HG2 H 1.08 0.02 1 825 110 80 THR C C 176.5 0.3 1 826 110 80 THR CA C 60.3 0.3 1 827 110 80 THR CB C 68.1 0.3 1 828 110 80 THR CG2 C 19.3 0.3 1 829 110 80 THR N N 121.0 0.3 1 stop_ save_