data_17593 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR analysis of TM1_TM2 in TFE:water(0.1%TFA) (1:1) ; _BMRB_accession_number 17593 _BMRB_flat_file_name bmr17593.str _Entry_type original _Submission_date 2011-04-14 _Accession_date 2011-04-14 _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 Cohen Leah S. . 2 Zerbe Oliver . . 3 Naider Fred . . 4 Arshava Boris . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 "13C chemical shifts" 313 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-07 original author . stop_ _Original_release_date 2012-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparative NMR analysis of an 80-residue G protein-coupled receptor fragment in two membrane mimetic environments' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21791199 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cohen Leah S. . 2 Arshava Boris . . 3 Neumoin Alexey . . 4 Becker Jeffrey M. . 5 Geuntert Peter . . 6 Zerbe Oliver . . 7 Naider Fred . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1808 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2674 _Page_last 2684 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TM1_TM2 in TFE:water' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TM1_TM2 $TM1_TM2 stop_ _System_molecular_weight 8757.232 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TM1_TM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TM1_TM2 _Molecular_mass . _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 15995 "TM1_TM2 in LPPG micelles" 100.00 80 100.00 100.00 2.06e-47 BMRB 17211 Ste2p_TM1-TM3_(G31-R161) 100.00 131 100.00 100.00 7.50e-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 $TM1_TM2 'Baker's yeast' 4932 Eukaryota Metazoa 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 _Vector_name $TM1_TM2 'recombinant technology' . Escherichia coli . pLC01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'for backbone assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 50 % TFE-d2 H2O 50 % 'natural abundance' TFA 0.05 % 'natural abundance' $TM1_TM2 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Hydrogen-deuterium exchange' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 50 % TFE-d3 D2O 50 % [U-2H] TFA 0.05 % TFA-d $TM1_TM2 0.3 mM '[U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N-NOESY and 15N-TOCSY' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 50 % TFE-d2 H2O 50 % 'natural abundance' TFA 0.05 % 'natural abundance' $TM1_TM2 0.3 mM '[U-100% 15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'HCCH-TOCSY, 13C-edited TOCY, 13C-edited NOESY' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 50 % TFE-d2 H2O 50 % 'natural abundance' TFA 0.05 % 'natural abundance' $TM1_TM2 0.5 mM '[U-13C; U-15N]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '13C-HSQC and 13C-NOESY-HSQC-NOESY on selectively protonated Me-groups of Ile, Leu and Val residues on otherwise perdeuterated background' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 50 % TFE-d3 D2O 50 % '[U-100% 2H]' TFA 0.05 % TFA-d $TM1_TM2 0.4 mM '[U-100% 13C; U-100% 15N; >98% 2H; Me(Ile(Hd1), Leu(Hd), Val(Hg)) 1H]' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'NOESY and TOCY' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 50 % TFE-d2 H2O 50 % 'natural abundance' TFA 0.05 % 'natural abundance' $TM1_TM2 0.5 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details HNOE loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 50 % TFE-d2 H2O 50 % 'natural abundance' TFA 0.05 % 'natural abundance' $TM1_TM2 0.3 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive NMR System' _Field_strength 600 _Details 'all triple resonance experiments for assignment, 15N-NOESY, 15N-TOCSY, HCCH-TOCSY, HD exchange, 15N-relaxation' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 13C-NOESY-HSQC-NOESY save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'HMCMCBCANH and HMCMCANH' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_6 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_6 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_3D_1H-13C_HSQC-NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HSQC-NOESY-HSQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_HMCM(CBCA)NH_leu/ile_16 _Saveframe_category NMR_applied_experiment _Experiment_name HMCM(CBCA)NH_leu/ile _Sample_label $sample_5 save_ save_HMCM(CA)NH_val_17 _Saveframe_category NMR_applied_experiment _Experiment_name HMCM(CA)NH_val _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2 . pH pressure 1.0 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical shifts were referenced to TFE.' 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 TFE C 13 'methylene protons' ppm 3.88 internal indirect . . . 0.10132905 TFE H 1 'methylene protons' ppm 3.88 internal direct . . . 1.0 TFE N 15 'methylene protons' ppm 3.88 internal indirect . . . 0.2514002 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_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HNCACB' '3D H(CA)CO' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-13C NOESY' '3D 1H-13C HSQC-NOESY-HSQC' '2D 1H-13C HSQC' HMCM(CBCA)NH_leu/ile HMCM(CA)NH_val stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_4 $sample_6 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TM1_TM2 _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 3.863 0.020 1 2 31 1 GLY HA3 H 3.863 0.020 1 3 31 1 GLY C C 167.830 0.3 1 4 31 1 GLY CA C 43.286 0.3 1 5 32 2 ASN H H 8.687 0.020 1 6 32 2 ASN HA H 4.797 0.020 1 7 32 2 ASN HB2 H 2.862 0.020 2 8 32 2 ASN HB3 H 2.850 0.020 2 9 32 2 ASN HD21 H 6.801 0.020 1 10 32 2 ASN HD22 H 7.509 0.020 1 11 32 2 ASN C C 173.630 0.3 1 12 32 2 ASN CA C 53.310 0.3 1 13 32 2 ASN CB C 38.780 0.3 1 14 32 2 ASN N N 118.946 0.3 1 15 32 2 ASN ND2 N 112.130 0.3 1 16 33 3 GLY H H 8.579 0.020 1 17 33 3 GLY HA2 H 3.970 0.020 1 18 33 3 GLY HA3 H 3.970 0.020 1 19 33 3 GLY C C 172.640 0.3 1 20 33 3 GLY CA C 45.846 0.3 1 21 33 3 GLY N N 109.210 0.3 1 22 34 4 SER H H 8.181 0.020 1 23 34 4 SER HA H 4.465 0.020 1 24 34 4 SER HB2 H 3.989 0.020 2 25 34 4 SER HB3 H 3.919 0.020 2 26 34 4 SER C C 173.070 0.3 1 27 34 4 SER CA C 59.310 0.3 1 28 34 4 SER CB C 63.570 0.3 1 29 34 4 SER N N 116.215 0.3 1 30 35 5 THR H H 8.032 0.020 1 31 35 5 THR HA H 4.269 0.020 1 32 35 5 THR HB H 4.277 0.020 1 33 35 5 THR HG2 H 1.263 0.020 1 34 35 5 THR C C 173.070 0.3 1 35 35 5 THR CA C 63.630 0.3 1 36 35 5 THR CB C 69.560 0.3 1 37 35 5 THR CG2 C 21.345 0.3 1 38 35 5 THR N N 116.799 0.3 1 39 36 6 ILE H H 7.859 0.020 1 40 36 6 ILE HA H 4.271 0.020 1 41 36 6 ILE HB H 1.885 0.020 1 42 36 6 ILE HG12 H 1.577 0.020 2 43 36 6 ILE HG13 H 1.241 0.020 2 44 36 6 ILE HG2 H 0.877 0.020 1 45 36 6 ILE HD1 H 0.855 0.020 1 46 36 6 ILE C C 174.790 0.3 1 47 36 6 ILE CA C 63.100 0.3 1 48 36 6 ILE CB C 38.440 0.3 1 49 36 6 ILE CG1 C 28.382 0.3 1 50 36 6 ILE CG2 C 16.893 0.3 1 51 36 6 ILE CD1 C 12.445 0.3 1 52 36 6 ILE N N 122.428 0.3 1 53 37 7 THR H H 7.693 0.020 1 54 37 7 THR HA H 4.199 0.020 1 55 37 7 THR HB H 4.290 0.020 1 56 37 7 THR HG2 H 1.229 0.020 1 57 37 7 THR C C 173.610 0.3 1 58 37 7 THR CA C 64.108 0.3 1 59 37 7 THR CB C 69.650 0.3 1 60 37 7 THR CG2 C 21.559 0.3 1 61 37 7 THR N N 116.134 0.3 1 62 38 8 PHE H H 8.257 0.020 1 63 38 8 PHE HA H 4.262 0.020 1 64 38 8 PHE HB2 H 3.221 0.020 1 65 38 8 PHE HB3 H 3.221 0.020 1 66 38 8 PHE HD1 H 7.250 0.020 1 67 38 8 PHE HD2 H 7.250 0.020 1 68 38 8 PHE C C 175.226 0.3 1 69 38 8 PHE CA C 61.500 0.3 1 70 38 8 PHE CB C 38.890 0.3 1 71 38 8 PHE N N 121.643 0.3 1 72 39 9 ASP H H 8.413 0.020 1 73 39 9 ASP HA H 4.369 0.020 1 74 39 9 ASP HB2 H 2.856 0.020 2 75 39 9 ASP HB3 H 3.031 0.020 2 76 39 9 ASP C C 176.103 0.3 1 77 39 9 ASP CA C 56.010 0.3 1 78 39 9 ASP CB C 37.112 0.3 1 79 39 9 ASP N N 117.878 0.3 1 80 40 10 GLU H H 8.161 0.020 1 81 40 10 GLU HA H 4.057 0.020 1 82 40 10 GLU HB2 H 2.069 0.020 1 83 40 10 GLU HB3 H 2.069 0.020 1 84 40 10 GLU HG2 H 2.409 0.020 2 85 40 10 GLU HG3 H 2.601 0.020 2 86 40 10 GLU C C 176.280 0.3 1 87 40 10 GLU CA C 58.817 0.3 1 88 40 10 GLU CB C 28.060 0.3 1 89 40 10 GLU CG C 33.046 0.3 1 90 40 10 GLU N N 120.906 0.3 1 91 41 11 LEU H H 8.259 0.020 1 92 41 11 LEU HA H 4.078 0.020 1 93 41 11 LEU HB2 H 1.817 0.020 1 94 41 11 LEU HB3 H 1.817 0.020 1 95 41 11 LEU HG H 1.678 0.020 1 96 41 11 LEU HD1 H 0.857 0.020 2 97 41 11 LEU HD2 H 0.868 0.020 2 98 41 11 LEU C C 176.430 0.3 1 99 41 11 LEU CA C 58.183 0.3 1 100 41 11 LEU CB C 41.660 0.3 1 101 41 11 LEU CG C 27.070 0.3 1 102 41 11 LEU CD1 C 23.687 0.3 1 103 41 11 LEU N N 122.019 0.3 1 104 42 12 GLN H H 8.275 0.020 1 105 42 12 GLN HA H 3.807 0.020 1 106 42 12 GLN HB2 H 1.928 0.020 2 107 42 12 GLN HB3 H 1.938 0.020 2 108 42 12 GLN HG2 H 2.085 0.020 2 109 42 12 GLN HG3 H 2.192 0.020 2 110 42 12 GLN HE21 H 6.430 0.020 1 111 42 12 GLN HE22 H 6.571 0.020 1 112 42 12 GLN C C 176.780 0.3 1 113 42 12 GLN CA C 59.100 0.3 1 114 42 12 GLN CB C 28.430 0.3 1 115 42 12 GLN CG C 33.976 0.3 1 116 42 12 GLN N N 117.332 0.3 1 117 42 12 GLN NE2 N 110.090 0.3 1 118 43 13 GLY H H 7.919 0.020 1 119 43 13 GLY HA2 H 3.874 0.020 1 120 43 13 GLY HA3 H 3.874 0.020 1 121 43 13 GLY C C 174.500 0.3 1 122 43 13 GLY CA C 47.017 0.3 1 123 43 13 GLY N N 121.690 0.3 1 124 44 14 LEU H H 8.168 0.020 1 125 44 14 LEU HA H 4.155 0.020 1 126 44 14 LEU HB2 H 1.843 0.020 2 127 44 14 LEU HB3 H 1.869 0.020 2 128 44 14 LEU HG H 1.710 0.020 1 129 44 14 LEU HD1 H 0.858 0.020 2 130 44 14 LEU HD2 H 0.870 0.020 2 131 44 14 LEU C C 178.410 0.3 1 132 44 14 LEU CA C 58.307 0.3 1 133 44 14 LEU CB C 41.916 0.3 1 134 44 14 LEU CG C 27.029 0.3 1 135 44 14 LEU CD1 C 23.661 0.3 1 136 44 14 LEU N N 126.161 0.3 1 137 45 15 VAL H H 8.706 0.020 1 138 45 15 VAL HA H 3.551 0.020 1 139 45 15 VAL HB H 2.109 0.020 1 140 45 15 VAL HG1 H 0.919 0.020 2 141 45 15 VAL HG2 H 1.011 0.020 2 142 45 15 VAL C C 175.990 0.3 1 143 45 15 VAL CA C 67.350 0.3 1 144 45 15 VAL CB C 31.700 0.3 1 145 45 15 VAL CG1 C 20.534 0.3 1 146 45 15 VAL CG2 C 21.910 0.3 1 147 45 15 VAL N N 123.577 0.3 1 148 46 16 ASN H H 8.551 0.020 1 149 46 16 ASN HA H 4.405 0.020 1 150 46 16 ASN HB2 H 2.914 0.020 2 151 46 16 ASN HB3 H 2.705 0.020 2 152 46 16 ASN HD21 H 6.629 0.020 1 153 46 16 ASN HD22 H 7.396 0.020 1 154 46 16 ASN C C 176.990 0.3 1 155 46 16 ASN CA C 56.890 0.3 1 156 46 16 ASN CB C 38.646 0.3 1 157 46 16 ASN N N 117.817 0.3 1 158 46 16 ASN ND2 N 110.330 0.3 1 159 47 17 SER H H 8.463 0.020 1 160 47 17 SER HA H 4.213 0.020 1 161 47 17 SER HB2 H 4.083 0.020 2 162 47 17 SER HB3 H 4.006 0.020 2 163 47 17 SER C C 173.750 0.3 1 164 47 17 SER CA C 62.210 0.3 1 165 47 17 SER CB C 63.108 0.3 1 166 47 17 SER N N 117.002 0.3 1 167 48 18 THR H H 8.074 0.020 1 168 48 18 THR HA H 3.941 0.020 1 169 48 18 THR HB H 4.394 0.020 1 170 48 18 THR HG2 H 1.244 0.020 1 171 48 18 THR C C 174.270 0.3 1 172 48 18 THR CA C 67.178 0.3 1 173 48 18 THR CB C 69.004 0.3 1 174 48 18 THR CG2 C 20.485 0.3 1 175 48 18 THR N N 120.186 0.3 1 176 49 19 VAL H H 8.533 0.020 1 177 49 19 VAL HA H 3.667 0.020 1 178 49 19 VAL HB H 2.116 0.020 1 179 49 19 VAL HG1 H 1.042 0.020 2 180 49 19 VAL HG2 H 0.989 0.020 2 181 49 19 VAL C C 175.600 0.3 1 182 49 19 VAL CA C 67.119 0.3 1 183 49 19 VAL CB C 31.800 0.3 1 184 49 19 VAL CG1 C 22.275 0.3 1 185 49 19 VAL CG2 C 20.793 0.3 1 186 49 19 VAL N N 122.849 0.3 1 187 50 20 THR H H 8.007 0.020 1 188 50 20 THR HA H 3.829 0.020 1 189 50 20 THR HB H 4.270 0.020 1 190 50 20 THR HG2 H 1.235 0.020 1 191 50 20 THR C C 173.970 0.3 1 192 50 20 THR CA C 67.743 0.3 1 193 50 20 THR CB C 69.110 0.3 1 194 50 20 THR CG2 C 21.109 0.3 1 195 50 20 THR N N 114.705 0.3 1 196 51 21 GLN H H 7.867 0.020 1 197 51 21 GLN HA H 3.960 0.020 1 198 51 21 GLN HB2 H 2.210 0.020 1 199 51 21 GLN HB3 H 2.210 0.020 1 200 51 21 GLN HG2 H 2.330 0.020 2 201 51 21 GLN HG3 H 2.542 0.020 2 202 51 21 GLN HE21 H 6.438 0.020 1 203 51 21 GLN HE22 H 6.992 0.020 1 204 51 21 GLN C C 175.820 0.3 1 205 51 21 GLN CA C 59.599 0.3 1 206 51 21 GLN CB C 28.680 0.3 1 207 51 21 GLN CG C 34.567 0.3 1 208 51 21 GLN N N 118.879 0.3 1 209 51 21 GLN NE2 N 109.970 0.3 1 210 52 22 ALA H H 8.015 0.020 1 211 52 22 ALA HA H 4.179 0.020 1 212 52 22 ALA HB H 1.581 0.020 1 213 52 22 ALA C C 178.970 0.3 1 214 52 22 ALA CA C 55.590 0.3 1 215 52 22 ALA CB C 17.590 0.3 1 216 52 22 ALA N N 123.237 0.3 1 217 53 23 ILE H H 8.469 0.020 1 218 53 23 ILE HA H 3.612 0.020 1 219 53 23 ILE HB H 2.003 0.020 1 220 53 23 ILE HG12 H 1.814 0.020 1 221 53 23 ILE HG13 H 1.814 0.020 1 222 53 23 ILE HG2 H 1.123 0.020 1 223 53 23 ILE HD1 H 0.797 0.020 1 224 53 23 ILE C C 176.660 0.3 1 225 53 23 ILE CA C 66.030 0.3 1 226 53 23 ILE CB C 37.890 0.3 1 227 53 23 ILE CD1 C 12.711 0.3 1 228 53 23 ILE N N 121.430 0.3 1 229 54 24 LEU H H 8.414 0.020 1 230 54 24 LEU HA H 4.074 0.020 1 231 54 24 LEU HB2 H 1.847 0.020 1 232 54 24 LEU HB3 H 1.847 0.020 1 233 54 24 LEU HG H 1.500 0.020 1 234 54 24 LEU HD1 H 0.837 0.020 2 235 54 24 LEU HD2 H 0.847 0.020 2 236 54 24 LEU C C 177.530 0.3 1 237 54 24 LEU CA C 58.247 0.3 1 238 54 24 LEU CB C 41.660 0.3 1 239 54 24 LEU CD1 C 22.318 0.3 1 240 54 24 LEU CD2 C 24.736 0.3 1 241 54 24 LEU N N 120.119 0.3 1 242 55 25 PHE H H 8.572 0.020 1 243 55 25 PHE HA H 4.267 0.020 1 244 55 25 PHE HB2 H 3.309 0.020 2 245 55 25 PHE HB3 H 3.227 0.020 2 246 55 25 PHE HD1 H 7.225 0.020 1 247 55 25 PHE HD2 H 7.225 0.020 1 248 55 25 PHE C C 177.220 0.3 1 249 55 25 PHE CA C 61.310 0.3 1 250 55 25 PHE CB C 38.800 0.3 1 251 55 25 PHE N N 119.616 0.3 1 252 56 26 GLY H H 8.429 0.020 1 253 56 26 GLY HA2 H 3.998 0.020 1 254 56 26 GLY HA3 H 3.712 0.020 2 255 56 26 GLY C C 174.250 0.3 1 256 56 26 GLY CA C 47.300 0.3 1 257 56 26 GLY N N 110.220 0.3 1 258 57 27 VAL H H 8.538 0.020 1 259 57 27 VAL HA H 3.760 0.020 1 260 57 27 VAL HB H 2.195 0.020 1 261 57 27 VAL HG1 H 1.064 0.020 2 262 57 27 VAL HG2 H 0.929 0.020 2 263 57 27 VAL C C 176.690 0.3 1 264 57 27 VAL CA C 66.154 0.3 1 265 57 27 VAL CB C 32.100 0.3 1 266 57 27 VAL CG1 C 21.814 0.3 1 267 57 27 VAL CG2 C 20.626 0.3 1 268 57 27 VAL N N 123.331 0.3 1 269 58 28 ARG H H 8.450 0.020 1 270 58 28 ARG HA H 4.023 0.020 1 271 58 28 ARG HB2 H 1.810 0.020 2 272 58 28 ARG HB3 H 1.873 0.020 2 273 58 28 ARG HG2 H 1.649 0.020 2 274 58 28 ARG HG3 H 1.656 0.020 2 275 58 28 ARG HD2 H 3.140 0.020 2 276 58 28 ARG HD3 H 3.150 0.020 2 277 58 28 ARG HE H 7.048 0.020 1 278 58 28 ARG C C 176.440 0.3 1 279 58 28 ARG CA C 59.080 0.3 1 280 58 28 ARG CB C 30.104 0.3 1 281 58 28 ARG CG C 27.549 0.3 1 282 58 28 ARG CD C 43.260 0.3 1 283 58 28 ARG N N 119.778 0.3 1 284 58 28 ARG NE N 113.731 0.3 1 285 59 29 SER H H 8.182 0.020 1 286 59 29 SER HA H 4.136 0.020 1 287 59 29 SER HB2 H 3.791 0.020 2 288 59 29 SER HB3 H 3.551 0.020 2 289 59 29 SER C C 173.990 0.3 1 290 59 29 SER CA C 60.671 0.3 1 291 59 29 SER CB C 63.369 0.3 1 292 59 29 SER N N 113.959 0.3 1 293 60 30 GLY H H 7.828 0.020 1 294 60 30 GLY HA2 H 4.040 0.020 2 295 60 30 GLY HA3 H 3.881 0.020 2 296 60 30 GLY C C 172.890 0.3 1 297 60 30 GLY CA C 46.186 0.3 1 298 60 30 GLY N N 110.800 0.3 1 299 61 31 ALA H H 8.164 0.020 1 300 61 31 ALA HA H 4.117 0.020 1 301 61 31 ALA HB H 1.440 0.020 1 302 61 31 ALA C C 178.140 0.3 1 303 61 31 ALA CA C 54.890 0.3 1 304 61 31 ALA CB C 17.762 0.3 1 305 61 31 ALA N N 124.030 0.3 1 306 62 32 ALA H H 8.077 0.020 1 307 62 32 ALA HA H 4.056 0.020 1 308 62 32 ALA HB H 1.438 0.020 1 309 62 32 ALA C C 176.890 0.3 1 310 62 32 ALA CA C 55.070 0.3 1 311 62 32 ALA CB C 17.700 0.3 1 312 62 32 ALA N N 122.196 0.3 1 313 63 33 ALA H H 7.763 0.020 1 314 63 33 ALA HA H 4.052 0.020 1 315 63 33 ALA HB H 1.443 0.020 1 316 63 33 ALA C C 177.050 0.3 1 317 63 33 ALA CA C 55.090 0.3 1 318 63 33 ALA CB C 17.730 0.3 1 319 63 33 ALA N N 120.565 0.3 1 320 64 34 LEU H H 7.908 0.020 1 321 64 34 LEU HA H 4.083 0.020 1 322 64 34 LEU HB2 H 1.709 0.020 1 323 64 34 LEU HB3 H 1.709 0.020 1 324 64 34 LEU HG H 1.462 0.020 1 325 64 34 LEU HD1 H 0.884 0.020 2 326 64 34 LEU HD2 H 0.873 0.020 2 327 64 34 LEU C C 176.350 0.3 1 328 64 34 LEU CA C 58.079 0.3 1 329 64 34 LEU CB C 41.870 0.3 1 330 64 34 LEU CD1 C 23.680 0.3 1 331 64 34 LEU CD2 C 23.684 0.3 1 332 64 34 LEU N N 117.168 0.3 1 333 65 35 THR H H 7.787 0.020 1 334 65 35 THR HA H 3.794 0.020 1 335 65 35 THR HB H 4.329 0.020 1 336 65 35 THR HG2 H 1.202 0.020 1 337 65 35 THR C C 173.270 0.3 1 338 65 35 THR CA C 67.203 0.3 1 339 65 35 THR CB C 68.920 0.3 1 340 65 35 THR CG2 C 23.478 0.3 1 341 65 35 THR N N 113.610 0.3 1 342 66 36 LEU H H 7.682 0.020 1 343 66 36 LEU HA H 3.983 0.020 1 344 66 36 LEU HB2 H 1.819 0.020 2 345 66 36 LEU HB3 H 1.558 0.020 2 346 66 36 LEU HG H 1.544 0.020 1 347 66 36 LEU HD1 H 0.807 0.020 2 348 66 36 LEU HD2 H 0.867 0.020 2 349 66 36 LEU C C 176.910 0.3 1 350 66 36 LEU CA C 58.129 0.3 1 351 66 36 LEU CB C 41.580 0.3 1 352 66 36 LEU CG C 26.848 0.3 1 353 66 36 LEU CD1 C 23.071 0.3 1 354 66 36 LEU CD2 C 24.133 0.3 1 355 66 36 LEU N N 120.970 0.3 1 356 67 37 ILE H H 7.923 0.020 1 357 67 37 ILE HA H 3.812 0.020 1 358 67 37 ILE HB H 2.104 0.020 1 359 67 37 ILE HG12 H 1.129 0.020 1 360 67 37 ILE HG13 H 1.129 0.020 1 361 67 37 ILE HG2 H 1.004 0.020 1 362 67 37 ILE HD1 H 0.821 0.020 1 363 67 37 ILE C C 175.870 0.3 1 364 67 37 ILE CA C 65.493 0.3 1 365 67 37 ILE CB C 37.996 0.3 1 366 67 37 ILE CG1 C 28.985 0.3 1 367 67 37 ILE CG2 C 16.916 0.3 1 368 67 37 ILE CD1 C 12.414 0.3 1 369 67 37 ILE N N 120.093 0.3 1 370 68 38 VAL H H 8.332 0.020 1 371 68 38 VAL HA H 3.679 0.020 1 372 68 38 VAL HB H 2.107 0.020 1 373 68 38 VAL HG1 H 1.064 0.020 2 374 68 38 VAL HG2 H 0.918 0.020 2 375 68 38 VAL CA C 67.339 0.3 1 376 68 38 VAL CB C 31.600 0.3 1 377 68 38 VAL CG1 C 22.411 0.3 1 378 68 38 VAL CG2 C 20.818 0.3 1 379 68 38 VAL N N 120.631 0.3 1 380 69 39 VAL H H 8.719 0.020 1 381 69 39 VAL HA H 3.548 0.020 1 382 69 39 VAL HB H 2.300 0.020 1 383 69 39 VAL HG1 H 1.080 0.020 2 384 69 39 VAL HG2 H 0.938 0.020 2 385 69 39 VAL C C 176.670 0.3 1 386 69 39 VAL CA C 67.570 0.3 1 387 69 39 VAL CB C 31.610 0.3 1 388 69 39 VAL CG1 C 22.536 0.3 1 389 69 39 VAL CG2 C 20.745 0.3 1 390 69 39 VAL N N 124.630 0.3 1 391 70 40 TRP H H 8.844 0.020 1 392 70 40 TRP HA H 4.235 0.020 1 393 70 40 TRP HB2 H 3.451 0.020 2 394 70 40 TRP HB3 H 3.625 0.020 2 395 70 40 TRP HD1 H 7.067 0.020 1 396 70 40 TRP HE1 H 9.620 0.020 1 397 70 40 TRP HE3 H 7.555 0.020 1 398 70 40 TRP HZ2 H 7.363 0.020 1 399 70 40 TRP HZ3 H 7.022 0.020 1 400 70 40 TRP HH2 H 7.120 0.020 1 401 70 40 TRP C C 177.010 0.3 1 402 70 40 TRP CA C 61.823 0.3 1 403 70 40 TRP CB C 28.875 0.3 1 404 70 40 TRP N N 124.900 0.3 1 405 70 40 TRP NE1 N 127.124 0.3 1 406 71 41 ILE H H 9.249 0.020 1 407 71 41 ILE HA H 3.546 0.020 1 408 71 41 ILE HB H 1.997 0.020 1 409 71 41 ILE HG12 H 1.241 0.020 1 410 71 41 ILE HG2 H 0.931 0.020 1 411 71 41 ILE HD1 H 0.883 0.020 1 412 71 41 ILE C C 177.790 0.3 1 413 71 41 ILE CA C 65.666 0.3 1 414 71 41 ILE CB C 38.000 0.3 1 415 71 41 ILE CD1 C 12.964 0.3 1 416 71 41 ILE N N 119.514 0.3 1 417 72 42 THR H H 8.585 0.020 1 418 72 42 THR HA H 3.912 0.020 1 419 72 42 THR HB H 4.251 0.020 1 420 72 42 THR HG2 H 1.274 0.020 1 421 72 42 THR C C 175.120 0.3 1 422 72 42 THR CA C 66.584 0.3 1 423 72 42 THR CB C 68.850 0.3 1 424 72 42 THR CG2 C 20.728 0.3 1 425 72 42 THR N N 115.050 0.3 1 426 73 43 SER H H 8.348 0.020 1 427 73 43 SER HA H 4.705 0.020 1 428 73 43 SER HB2 H 3.873 0.020 1 429 73 43 SER HB3 H 3.873 0.020 1 430 73 43 SER C C 174.050 0.3 1 431 73 43 SER CA C 62.119 0.3 1 432 73 43 SER CB C 62.920 0.3 1 433 73 43 SER N N 117.987 0.3 1 434 74 44 ARG H H 7.732 0.020 1 435 74 44 ARG HA H 4.022 0.020 1 436 74 44 ARG HB2 H 1.567 0.020 2 437 74 44 ARG HB3 H 1.708 0.020 2 438 74 44 ARG HG2 H 1.315 0.020 2 439 74 44 ARG HG3 H 1.329 0.020 2 440 74 44 ARG HD2 H 2.565 0.020 1 441 74 44 ARG HD3 H 2.565 0.020 1 442 74 44 ARG HE H 6.654 0.020 1 443 74 44 ARG C C 175.840 0.3 1 444 74 44 ARG CA C 57.660 0.3 1 445 74 44 ARG CB C 29.870 0.3 1 446 74 44 ARG CG C 26.819 0.3 1 447 74 44 ARG CD C 42.649 0.3 1 448 74 44 ARG N N 121.340 0.3 1 449 74 44 ARG NE N 114.484 0.3 1 450 75 45 SER H H 7.894 0.020 1 451 75 45 SER HA H 4.270 0.020 1 452 75 45 SER HB2 H 3.902 0.020 1 453 75 45 SER HB3 H 3.902 0.020 1 454 75 45 SER C C 172.920 0.3 1 455 75 45 SER CA C 60.113 0.3 1 456 75 45 SER CB C 63.590 0.3 1 457 75 45 SER N N 114.879 0.3 1 458 76 46 ARG H H 7.737 0.020 1 459 76 46 ARG HA H 4.178 0.020 1 460 76 46 ARG HB2 H 1.797 0.020 2 461 76 46 ARG HB3 H 1.796 0.020 2 462 76 46 ARG HG2 H 1.558 0.020 1 463 76 46 ARG HG3 H 1.558 0.020 1 464 76 46 ARG HD2 H 3.095 0.020 2 465 76 46 ARG HD3 H 3.099 0.020 2 466 76 46 ARG HE H 7.084 0.020 1 467 76 46 ARG C C 174.090 0.3 1 468 76 46 ARG CA C 56.850 0.3 1 469 76 46 ARG CB C 30.210 0.3 1 470 76 46 ARG CG C 27.269 0.3 1 471 76 46 ARG CD C 43.199 0.3 1 472 76 46 ARG N N 120.922 0.3 1 473 76 46 ARG NE N 114.237 0.3 1 474 77 47 LYS H H 7.861 0.020 1 475 77 47 LYS HA H 4.349 0.020 1 476 77 47 LYS HB2 H 1.872 0.020 2 477 77 47 LYS HB3 H 1.775 0.020 2 478 77 47 LYS HG2 H 1.234 0.020 2 479 77 47 LYS HG3 H 1.353 0.020 2 480 77 47 LYS HD2 H 1.571 0.020 2 481 77 47 LYS HD3 H 1.449 0.020 2 482 77 47 LYS HE2 H 3.069 0.020 2 483 77 47 LYS HE3 H 2.843 0.020 2 484 77 47 LYS C C 173.900 0.3 1 485 77 47 LYS CA C 56.070 0.3 1 486 77 47 LYS CB C 32.650 0.3 1 487 77 47 LYS CG C 24.761 0.3 1 488 77 47 LYS CD C 28.860 0.3 1 489 77 47 LYS CE C 37.130 0.3 1 490 77 47 LYS N N 119.628 0.3 1 491 78 48 THR H H 7.679 0.020 1 492 78 48 THR HA H 4.550 0.020 1 493 78 48 THR HB H 4.238 0.020 1 494 78 48 THR HG2 H 1.252 0.020 1 495 78 48 THR CA C 61.730 0.3 1 496 78 48 THR CB C 69.460 0.3 1 497 78 48 THR CG2 C 21.229 0.3 1 498 78 48 THR N N 114.900 0.3 1 499 79 49 PRO HA H 4.377 0.020 1 500 79 49 PRO HB2 H 1.989 0.020 1 501 79 49 PRO HB3 H 1.989 0.020 1 502 79 49 PRO HG2 H 1.826 0.020 1 503 79 49 PRO HG3 H 1.826 0.020 1 504 79 49 PRO HD2 H 3.687 0.020 2 505 79 49 PRO HD3 H 3.821 0.020 2 506 79 49 PRO C C 175.180 0.3 1 507 79 49 PRO CA C 64.742 0.3 1 508 79 49 PRO CD C 50.864 0.3 1 509 80 50 ILE H H 7.462 0.020 1 510 80 50 ILE HA H 3.834 0.020 1 511 80 50 ILE HB H 1.835 0.020 1 512 80 50 ILE HG12 H 1.239 0.020 2 513 80 50 ILE HG13 H 1.480 0.020 2 514 80 50 ILE HD1 H 0.849 0.020 1 515 80 50 ILE C C 174.250 0.3 1 516 80 50 ILE CA C 63.430 0.3 1 517 80 50 ILE CB C 38.032 0.3 1 518 80 50 ILE CG1 C 28.454 0.3 1 519 80 50 ILE CD1 C 12.221 0.3 1 520 80 50 ILE N N 117.626 0.3 1 521 81 51 PHE H H 7.561 0.020 1 522 81 51 PHE HA H 4.335 0.020 1 523 81 51 PHE HB2 H 3.205 0.020 1 524 81 51 PHE HB3 H 3.205 0.020 1 525 81 51 PHE HD1 H 7.212 0.020 1 526 81 51 PHE HD2 H 7.212 0.020 1 527 81 51 PHE C C 175.460 0.3 1 528 81 51 PHE CA C 60.721 0.3 1 529 81 51 PHE CB C 39.050 0.3 1 530 81 51 PHE N N 120.187 0.3 1 531 82 52 ILE H H 7.530 0.020 1 532 82 52 ILE HA H 3.749 0.020 1 533 82 52 ILE HB H 1.966 0.020 1 534 82 52 ILE HG12 H 1.614 0.020 1 535 82 52 ILE HG13 H 1.614 0.020 1 536 82 52 ILE HD1 H 0.850 0.020 1 537 82 52 ILE C C 175.250 0.3 1 538 82 52 ILE CA C 64.386 0.3 1 539 82 52 ILE CB C 38.000 0.3 1 540 82 52 ILE CD1 C 11.973 0.3 1 541 82 52 ILE N N 120.025 0.3 1 542 83 53 ILE H H 7.957 0.020 1 543 83 53 ILE HA H 3.691 0.020 1 544 83 53 ILE HB H 1.863 0.020 1 545 83 53 ILE HG12 H 1.164 0.020 2 546 83 53 ILE HG13 H 1.209 0.020 2 547 83 53 ILE HG2 H 0.883 0.020 1 548 83 53 ILE HD1 H 0.793 0.020 1 549 83 53 ILE C C 177.020 0.3 1 550 83 53 ILE CA C 64.703 0.3 1 551 83 53 ILE CB C 37.943 0.3 1 552 83 53 ILE CG1 C 28.884 0.3 1 553 83 53 ILE CG2 C 16.643 0.3 1 554 83 53 ILE CD1 C 12.194 0.3 1 555 83 53 ILE N N 120.080 0.3 1 556 84 54 ASN H H 8.244 0.020 1 557 84 54 ASN HA H 4.394 0.020 1 558 84 54 ASN HB2 H 2.755 0.020 2 559 84 54 ASN HB3 H 2.854 0.020 2 560 84 54 ASN HD21 H 6.383 0.020 1 561 84 54 ASN HD22 H 7.373 0.020 1 562 84 54 ASN C C 174.510 0.3 1 563 84 54 ASN CA C 56.616 0.3 1 564 84 54 ASN CB C 38.559 0.3 1 565 84 54 ASN N N 120.152 0.3 1 566 84 54 ASN ND2 N 109.850 0.3 1 567 85 55 GLN H H 7.928 0.020 1 568 85 55 GLN HA H 4.019 0.020 1 569 85 55 GLN HB2 H 2.112 0.020 1 570 85 55 GLN HB3 H 2.112 0.020 1 571 85 55 GLN HG2 H 2.159 0.020 1 572 85 55 GLN HG3 H 2.159 0.020 1 573 85 55 GLN HE21 H 6.278 0.020 1 574 85 55 GLN HE22 H 6.638 0.020 1 575 85 55 GLN C C 176.140 0.3 1 576 85 55 GLN CA C 59.115 0.3 1 577 85 55 GLN CB C 28.778 0.3 1 578 85 55 GLN CG C 34.000 0.3 1 579 85 55 GLN N N 119.481 0.3 1 580 85 55 GLN NE2 N 109.440 0.3 1 581 86 56 VAL H H 8.521 0.020 1 582 86 56 VAL HA H 3.728 0.020 1 583 86 56 VAL HB H 2.129 0.020 1 584 86 56 VAL HG1 H 1.026 0.020 2 585 86 56 VAL HG2 H 0.975 0.020 2 586 86 56 VAL C C 175.660 0.3 1 587 86 56 VAL CA C 66.650 0.3 1 588 86 56 VAL CB C 31.880 0.3 1 589 86 56 VAL CG1 C 22.272 0.3 1 590 86 56 VAL CG2 C 20.827 0.3 1 591 86 56 VAL N N 120.561 0.3 1 592 87 57 SER H H 8.147 0.020 1 593 87 57 SER HA H 4.127 0.020 1 594 87 57 SER HB2 H 3.708 0.020 2 595 87 57 SER HB3 H 3.870 0.020 2 596 87 57 SER C C 173.460 0.3 1 597 87 57 SER CA C 63.031 0.3 1 598 87 57 SER CB C 62.750 0.3 1 599 87 57 SER N N 114.808 0.3 1 600 88 58 LEU H H 7.760 0.020 1 601 88 58 LEU HA H 4.131 0.020 1 602 88 58 LEU HB2 H 1.830 0.020 2 603 88 58 LEU HB3 H 1.836 0.020 2 604 88 58 LEU HG H 1.836 0.020 1 605 88 58 LEU HD1 H 0.891 0.020 2 606 88 58 LEU HD2 H 0.870 0.020 2 607 88 58 LEU C C 176.160 0.3 1 608 88 58 LEU CA C 58.177 0.3 1 609 88 58 LEU CB C 41.730 0.3 1 610 88 58 LEU CG C 27.050 0.3 1 611 88 58 LEU CD1 C 23.256 0.3 1 612 88 58 LEU CD2 C 24.230 0.3 1 613 88 58 LEU N N 121.873 0.3 1 614 89 59 PHE H H 8.058 0.020 1 615 89 59 PHE HA H 4.238 0.020 1 616 89 59 PHE HB2 H 3.295 0.020 1 617 89 59 PHE HB3 H 3.295 0.020 1 618 89 59 PHE HD1 H 7.237 0.020 1 619 89 59 PHE HD2 H 7.237 0.020 1 620 89 59 PHE C C 175.100 0.3 1 621 89 59 PHE CA C 61.471 0.3 1 622 89 59 PHE CB C 38.680 0.3 1 623 89 59 PHE N N 119.510 0.3 1 624 90 60 LEU H H 8.436 0.020 1 625 90 60 LEU HD1 H 0.910 0.020 2 626 90 60 LEU HD2 H 0.913 0.020 2 627 90 60 LEU C C 178.700 0.3 1 628 90 60 LEU CA C 58.300 0.3 1 629 90 60 LEU CB C 41.800 0.3 1 630 90 60 LEU CD1 C 22.172 0.3 1 631 90 60 LEU CD2 C 25.245 0.3 1 632 90 60 LEU N N 117.956 0.3 1 633 91 61 ILE H H 8.256 0.020 1 634 91 61 ILE HA H 3.758 0.020 1 635 91 61 ILE HB H 2.162 0.020 1 636 91 61 ILE HD1 H 0.795 0.020 1 637 91 61 ILE C C 177.520 0.3 1 638 91 61 ILE CA C 66.006 0.3 1 639 91 61 ILE CB C 38.169 0.3 1 640 91 61 ILE CD1 C 12.672 0.3 1 641 91 61 ILE N N 123.621 0.3 1 642 92 62 ILE H H 8.565 0.020 1 643 92 62 ILE HA H 3.748 0.020 1 644 92 62 ILE HB H 2.163 0.020 1 645 92 62 ILE HG12 H 1.060 0.020 1 646 92 62 ILE HG13 H 1.060 0.020 1 647 92 62 ILE HG2 H 0.890 0.020 1 648 92 62 ILE HD1 H 0.856 0.020 1 649 92 62 ILE C C 176.570 0.3 1 650 92 62 ILE CA C 65.996 0.3 1 651 92 62 ILE CB C 37.907 0.3 1 652 92 62 ILE CG2 C 16.487 0.3 1 653 92 62 ILE CD1 C 12.466 0.3 1 654 92 62 ILE N N 125.539 0.3 1 655 93 63 LEU H H 8.763 0.020 1 656 93 63 LEU HA H 3.961 0.020 1 657 93 63 LEU HB2 H 1.304 0.020 1 658 93 63 LEU HB3 H 1.304 0.020 1 659 93 63 LEU HG H 1.489 0.020 1 660 93 63 LEU HD1 H 0.733 0.020 2 661 93 63 LEU HD2 H 0.860 0.020 2 662 93 63 LEU C C 176.910 0.3 1 663 93 63 LEU CA C 58.240 0.3 1 664 93 63 LEU CB C 41.916 0.3 1 665 93 63 LEU CD1 C 23.137 0.3 1 666 93 63 LEU CD2 C 24.190 0.3 1 667 93 63 LEU N N 121.515 0.3 1 668 94 64 HIS H H 8.315 0.020 1 669 94 64 HIS HA H 4.133 0.020 1 670 94 64 HIS HB2 H 3.312 0.020 2 671 94 64 HIS HB3 H 3.324 0.020 2 672 94 64 HIS HD2 H 7.250 0.020 1 673 94 64 HIS C C 174.820 0.3 1 674 94 64 HIS CA C 60.169 0.3 1 675 94 64 HIS CB C 27.740 0.3 1 676 94 64 HIS N N 114.468 0.3 1 677 95 65 SER H H 8.277 0.020 1 678 95 65 SER HA H 3.882 0.020 1 679 95 65 SER HB2 H 4.085 0.020 2 680 95 65 SER HB3 H 3.997 0.020 2 681 95 65 SER C C 173.020 0.3 1 682 95 65 SER CA C 62.170 0.3 1 683 95 65 SER CB C 62.720 0.3 1 684 95 65 SER N N 116.589 0.3 1 685 96 66 ALA H H 8.496 0.020 1 686 96 66 ALA HA H 4.207 0.020 1 687 96 66 ALA HB H 1.537 0.020 1 688 96 66 ALA C C 178.190 0.3 1 689 96 66 ALA CA C 55.440 0.3 1 690 96 66 ALA CB C 17.671 0.3 1 691 96 66 ALA N N 126.076 0.3 1 692 97 67 LEU H H 8.198 0.020 1 693 97 67 LEU HA H 4.087 0.020 1 694 97 67 LEU HB2 H 1.832 0.020 2 695 97 67 LEU HB3 H 1.688 0.020 2 696 97 67 LEU HG H 1.500 0.020 1 697 97 67 LEU HD1 H 0.838 0.020 2 698 97 67 LEU HD2 H 0.810 0.020 2 699 97 67 LEU C C 177.130 0.3 1 700 97 67 LEU CA C 58.004 0.3 1 701 97 67 LEU CB C 41.829 0.3 1 702 97 67 LEU CD1 C 22.682 0.3 1 703 97 67 LEU CD2 C 24.601 0.3 1 704 97 67 LEU N N 118.484 0.3 1 705 98 68 TYR H H 8.100 0.020 1 706 98 68 TYR HA H 4.281 0.020 1 707 98 68 TYR HB2 H 3.043 0.020 1 708 98 68 TYR HB3 H 3.043 0.020 1 709 98 68 TYR HD1 H 6.913 0.020 1 710 98 68 TYR HD2 H 6.913 0.020 1 711 98 68 TYR HE1 H 6.715 0.020 1 712 98 68 TYR HE2 H 6.715 0.020 1 713 98 68 TYR C C 175.380 0.3 1 714 98 68 TYR CA C 61.190 0.3 1 715 98 68 TYR CB C 38.210 0.3 1 716 98 68 TYR N N 120.676 0.3 1 717 99 69 PHE H H 8.340 0.020 1 718 99 69 PHE HA H 4.241 0.020 1 719 99 69 PHE HB2 H 3.214 0.020 1 720 99 69 PHE HB3 H 3.214 0.020 1 721 99 69 PHE HD1 H 7.250 0.020 1 722 99 69 PHE HD2 H 7.250 0.020 1 723 99 69 PHE C C 175.370 0.3 1 724 99 69 PHE CA C 61.470 0.3 1 725 99 69 PHE CB C 38.550 0.3 1 726 99 69 PHE N N 119.143 0.3 1 727 100 70 LYS H H 8.198 0.020 1 728 100 70 LYS HA H 3.885 0.020 1 729 100 70 LYS HB2 H 1.994 0.020 1 730 100 70 LYS HB3 H 1.994 0.020 1 731 100 70 LYS HG2 H 1.423 0.020 2 732 100 70 LYS HG3 H 1.400 0.020 2 733 100 70 LYS HD2 H 1.658 0.020 2 734 100 70 LYS HD3 H 1.669 0.020 2 735 100 70 LYS HE2 H 2.935 0.020 1 736 100 70 LYS HE3 H 2.935 0.020 1 737 100 70 LYS C C 177.340 0.3 1 738 100 70 LYS CA C 59.976 0.3 1 739 100 70 LYS CB C 32.090 0.3 1 740 100 70 LYS CG C 25.331 0.3 1 741 100 70 LYS CD C 29.335 0.3 1 742 100 70 LYS CE C 42.070 0.3 1 743 100 70 LYS N N 118.762 0.3 1 744 101 71 TYR H H 8.283 0.020 1 745 101 71 TYR HA H 4.115 0.020 1 746 101 71 TYR HB2 H 3.283 0.020 2 747 101 71 TYR HB3 H 3.114 0.020 2 748 101 71 TYR HD1 H 6.975 0.020 1 749 101 71 TYR HD2 H 6.975 0.020 1 750 101 71 TYR HE1 H 6.769 0.020 1 751 101 71 TYR HE2 H 6.769 0.020 1 752 101 71 TYR C C 176.260 0.3 1 753 101 71 TYR CA C 61.530 0.3 1 754 101 71 TYR CB C 37.680 0.3 1 755 101 71 TYR N N 122.562 0.3 1 756 102 72 LEU H H 8.438 0.020 1 757 102 72 LEU HA H 3.772 0.020 1 758 102 72 LEU HB2 H 1.726 0.020 2 759 102 72 LEU HB3 H 1.432 0.020 2 760 102 72 LEU HG H 1.507 0.020 1 761 102 72 LEU HD1 H 0.771 0.020 2 762 102 72 LEU HD2 H 0.792 0.020 2 763 102 72 LEU C C 177.630 0.3 1 764 102 72 LEU CA C 58.390 0.3 1 765 102 72 LEU CB C 41.840 0.3 1 766 102 72 LEU CG C 26.694 0.3 1 767 102 72 LEU CD1 C 24.801 0.3 1 768 102 72 LEU CD2 C 22.999 0.3 1 769 102 72 LEU N N 122.990 0.3 1 770 103 73 LEU H H 8.382 0.020 1 771 103 73 LEU HA H 4.005 0.020 1 772 103 73 LEU HB2 H 1.734 0.020 2 773 103 73 LEU HB3 H 1.444 0.020 2 774 103 73 LEU HG H 1.576 0.020 1 775 103 73 LEU HD1 H 0.737 0.020 2 776 103 73 LEU HD2 H 0.720 0.020 2 777 103 73 LEU C C 177.900 0.3 1 778 103 73 LEU CA C 57.540 0.3 1 779 103 73 LEU CB C 41.800 0.3 1 780 103 73 LEU CG C 26.990 0.3 1 781 103 73 LEU CD1 C 22.819 0.3 1 782 103 73 LEU CD2 C 24.258 0.3 1 783 103 73 LEU N N 119.078 0.3 1 784 104 74 SER H H 8.003 0.020 1 785 104 74 SER HA H 4.182 0.020 1 786 104 74 SER HB2 H 3.854 0.020 1 787 104 74 SER HB3 H 3.854 0.020 1 788 104 74 SER C C 173.280 0.3 1 789 104 74 SER CA C 61.060 0.3 1 790 104 74 SER CB C 63.150 0.3 1 791 104 74 SER N N 114.649 0.3 1 792 105 75 ASN H H 7.685 0.020 1 793 105 75 ASN HA H 4.454 0.020 1 794 105 75 ASN HB2 H 2.514 0.020 2 795 105 75 ASN HB3 H 2.448 0.020 2 796 105 75 ASN HD21 H 5.959 0.020 1 797 105 75 ASN HD22 H 6.797 0.020 1 798 105 75 ASN C C 173.890 0.3 1 799 105 75 ASN CA C 56.103 0.3 1 800 105 75 ASN CB C 39.109 0.3 1 801 105 75 ASN N N 119.803 0.3 1 802 105 75 ASN ND2 N 112.530 0.3 1 803 106 76 TYR H H 8.147 0.020 1 804 106 76 TYR HA H 4.261 0.020 1 805 106 76 TYR HB2 H 3.069 0.020 1 806 106 76 TYR HB3 H 3.069 0.020 1 807 106 76 TYR HD1 H 7.050 0.020 1 808 106 76 TYR HD2 H 7.050 0.020 1 809 106 76 TYR HE1 H 6.749 0.020 1 810 106 76 TYR HE2 H 6.749 0.020 1 811 106 76 TYR C C 174.710 0.3 1 812 106 76 TYR CA C 60.018 0.3 1 813 106 76 TYR CB C 38.306 0.3 1 814 106 76 TYR N N 120.434 0.3 1 815 107 77 SER H H 7.954 0.020 1 816 107 77 SER HA H 4.295 0.020 1 817 107 77 SER HB2 H 3.926 0.020 2 818 107 77 SER HB3 H 3.871 0.020 2 819 107 77 SER C C 172.550 0.3 1 820 107 77 SER CA C 59.480 0.3 1 821 107 77 SER CB C 63.660 0.3 1 822 107 77 SER N N 114.923 0.3 1 823 108 78 SER H H 7.849 0.020 1 824 108 78 SER HA H 4.457 0.020 1 825 108 78 SER HB2 H 3.955 0.020 2 826 108 78 SER HB3 H 3.863 0.020 2 827 108 78 SER C C 172.320 0.3 1 828 108 78 SER CA C 59.161 0.3 1 829 108 78 SER CB C 63.820 0.3 1 830 108 78 SER N N 116.701 0.3 1 831 109 79 VAL H H 7.676 0.020 1 832 109 79 VAL HA H 4.234 0.020 1 833 109 79 VAL HB H 2.180 0.020 1 834 109 79 VAL HG1 H 0.936 0.020 2 835 109 79 VAL HG2 H 0.937 0.020 2 836 109 79 VAL C C 173.960 0.3 1 837 109 79 VAL CA C 62.570 0.3 1 838 109 79 VAL CB C 32.460 0.3 1 839 109 79 VAL CG1 C 20.148 0.3 1 840 109 79 VAL CG2 C 20.986 0.3 1 841 109 79 VAL N N 119.474 0.3 1 842 110 80 THR H H 7.718 0.020 1 843 110 80 THR HA H 4.370 0.020 1 844 110 80 THR HB H 4.366 0.020 1 845 110 80 THR HG2 H 0.966 0.020 1 846 110 80 THR CA C 61.760 0.3 1 847 110 80 THR CB C 70.478 0.3 1 848 110 80 THR CG2 C 21.192 0.3 1 849 110 80 THR N N 115.128 0.3 1 stop_ save_