data_26885 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments for ferric THB1 ; _BMRB_accession_number 26885 _BMRB_flat_file_name bmr26885.str _Entry_type original _Submission_date 2016-09-03 _Accession_date 2016-09-03 _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 Lecomte Juliette TJ . 2 Preimesberger Matthew R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 "13C chemical shifts" 388 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-07 update BMRB 'update entry citation' 2016-10-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26886 'Ferrous THB1' stop_ _Original_release_date 2016-10-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamics of Lysine as a Heme Axial Ligand: NMR Analysis of the Chlamydomonas reinhardtii Hemoglobin THB1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28032976 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Preimesberger Matthew R. . 2 Majumdar Ananya . . 3 Lecomte Juliette TJ . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 551 _Page_last 569 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ferric THB1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label polypeptide $THB1 Heme $entity_HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_THB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common THB1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; AADTAPADSLYSRMGGEAAV EKAVDVFYERIVADPQLAPF FANVDMKKQRRKQVAFMTYV FGGSGAYEGRDLGASHRRLI REQGMNHHHFDLVAAHLDST LQELGVAQELKAEAMAIVAS ARPLIFGTGEAGAAN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 ALA 3 4 ASP 4 5 THR 5 6 ALA 6 7 PRO 7 8 ALA 8 9 ASP 9 10 SER 10 11 LEU 11 12 TYR 12 13 SER 13 14 ARG 14 15 MET 15 16 GLY 16 17 GLY 17 18 GLU 18 19 ALA 19 20 ALA 20 21 VAL 21 22 GLU 22 23 LYS 23 24 ALA 24 25 VAL 25 26 ASP 26 27 VAL 27 28 PHE 28 29 TYR 29 30 GLU 30 31 ARG 31 32 ILE 32 33 VAL 33 34 ALA 34 35 ASP 35 36 PRO 36 37 GLN 37 38 LEU 38 39 ALA 39 40 PRO 40 41 PHE 41 42 PHE 42 43 ALA 43 44 ASN 44 45 VAL 45 46 ASP 46 47 MET 47 48 LYS 48 49 LYS 49 50 GLN 50 51 ARG 51 52 ARG 52 53 LYS 53 54 GLN 54 55 VAL 55 56 ALA 56 57 PHE 57 58 MET 58 59 THR 59 60 TYR 60 61 VAL 61 62 PHE 62 63 GLY 63 64 GLY 64 65 SER 65 66 GLY 66 67 ALA 67 68 TYR 68 69 GLU 69 70 GLY 70 71 ARG 71 72 ASP 72 73 LEU 73 74 GLY 74 75 ALA 75 76 SER 76 77 HIS 77 78 ARG 78 79 ARG 79 80 LEU 80 81 ILE 81 82 ARG 82 83 GLU 83 84 GLN 84 85 GLY 85 86 MET 86 87 ASN 87 88 HIS 88 89 HIS 89 90 HIS 90 91 PHE 91 92 ASP 92 93 LEU 93 94 VAL 94 95 ALA 95 96 ALA 96 97 HIS 97 98 LEU 98 99 ASP 99 100 SER 100 101 THR 101 102 LEU 102 103 GLN 103 104 GLU 104 105 LEU 105 106 GLY 106 107 VAL 107 108 ALA 108 109 GLN 109 110 GLU 110 111 LEU 111 112 LYS 112 113 ALA 113 114 GLU 114 115 ALA 115 116 MET 116 117 ALA 117 118 ILE 118 119 VAL 119 120 ALA 120 121 SER 121 122 ALA 122 123 ARG 123 124 PRO 124 125 LEU 125 126 ILE 126 127 PHE 127 128 GLY 128 129 THR 129 130 GLY 130 131 GLU 131 132 ALA 132 133 GLY 133 134 ALA 134 135 ALA 135 136 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniprotKB A8JAR4 THB1 . . . . . stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $THB1 'green algae' 3055 Eukaryota Viridiplantae Chlamydomonas reinhardtii 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 $THB1 'recombinant technology' . Escherichia coli . pJExpress414 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $THB1 . mM 1 2 '[U-100% 13C; U-100% 15N]' $entity_HEM . mM 1 2 'natural abundance' 'potassium phosphate' 70 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 internal indirect . . . 0.25144953 water H 1 protons ppm 4.76 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name polypeptide _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 3 2 ALA C C 177.4 0.1 . 2 3 2 ALA CA C 52.5 0.1 . 3 3 2 ALA CB C 19.2 0.1 . 4 4 3 ASP H H 8.42 0.01 . 5 4 3 ASP C C 176.3 0.1 . 6 4 3 ASP CA C 54.3 0.1 . 7 4 3 ASP CB C 41.0 0.1 . 8 4 3 ASP N N 119.5 0.1 . 9 5 4 THR H H 7.94 0.01 . 10 5 4 THR C C 173.9 0.1 . 11 5 4 THR CA C 61.3 0.1 . 12 5 4 THR CB C 69.9 0.1 . 13 5 4 THR N N 113.7 0.1 . 14 6 5 ALA H H 8.24 0.01 . 15 6 5 ALA C C 175.3 0.1 . 16 6 5 ALA CA C 50.4 0.1 . 17 6 5 ALA CB C 18.2 0.1 . 18 6 5 ALA N N 128.0 0.1 . 19 7 6 PRO C C 177.8 0.1 . 20 7 6 PRO CA C 62.9 0.1 . 21 7 6 PRO CB C 32.6 0.1 . 22 8 7 ALA H H 8.74 0.01 . 23 8 7 ALA C C 177.6 0.1 . 24 8 7 ALA CA C 53.6 0.1 . 25 8 7 ALA CB C 18.8 0.1 . 26 8 7 ALA N N 125.6 0.1 . 27 9 8 ASP H H 8.23 0.01 . 28 9 8 ASP C C 176.2 0.1 . 29 9 8 ASP CA C 52.8 0.1 . 30 9 8 ASP CB C 39.9 0.1 . 31 9 8 ASP N N 115.6 0.1 . 32 10 9 SER H H 7.71 0.01 . 33 10 9 SER C C 175.9 0.1 . 34 10 9 SER CA C 58.4 0.1 . 35 10 9 SER CB C 64.2 0.1 . 36 10 9 SER N N 113.6 0.1 . 37 11 10 LEU H H 8.84 0.01 . 38 11 10 LEU C C 177.4 0.1 . 39 11 10 LEU CA C 56.2 0.1 . 40 11 10 LEU CB C 42.9 0.1 . 41 11 10 LEU N N 125.2 0.1 . 42 12 11 TYR H H 7.98 0.01 . 43 12 11 TYR C C 178.4 0.1 . 44 12 11 TYR CA C 60.9 0.1 . 45 12 11 TYR CB C 37.9 0.1 . 46 12 11 TYR N N 117.9 0.1 . 47 13 12 SER C C 179.0 0.1 . 48 13 12 SER CA C 62.2 0.1 . 49 13 12 SER CB C 62.2 0.1 . 50 14 13 ARG H H 8.33 0.01 . 51 14 13 ARG C C 177.9 0.1 . 52 14 13 ARG CA C 59.1 0.1 . 53 14 13 ARG CB C 31.4 0.1 . 54 14 13 ARG N N 123.5 0.1 . 55 15 14 MET H H 7.83 0.01 . 56 15 14 MET C C 175.5 0.1 . 57 15 14 MET CA C 55.4 0.1 . 58 15 14 MET CB C 33.0 0.1 . 59 15 14 MET N N 116.4 0.1 . 60 16 15 GLY H H 7.62 0.01 . 61 16 15 GLY C C 175.0 0.1 . 62 16 15 GLY CA C 44.5 0.1 . 63 16 15 GLY N N 103.9 0.1 . 64 17 16 GLY H H 8.45 0.01 . 65 17 16 GLY C C 173.3 0.1 . 66 17 16 GLY CA C 43.6 0.1 . 67 17 16 GLY N N 111.0 0.1 . 68 18 17 GLU H H 8.87 0.01 . 69 18 17 GLU C C 177.6 0.1 . 70 18 17 GLU CA C 60.9 0.1 . 71 18 17 GLU CB C 29.8 0.1 . 72 18 17 GLU N N 120.1 0.1 . 73 19 18 ALA H H 8.52 0.01 . 74 19 18 ALA C C 180.4 0.1 . 75 19 18 ALA CA C 55.1 0.1 . 76 19 18 ALA CB C 17.7 0.1 . 77 19 18 ALA N N 119.6 0.1 . 78 20 19 ALA H H 7.36 0.01 . 79 20 19 ALA C C 180.8 0.1 . 80 20 19 ALA CA C 54.6 0.1 . 81 20 19 ALA CB C 18.3 0.1 . 82 20 19 ALA N N 121.7 0.1 . 83 21 20 VAL H H 7.71 0.01 . 84 21 20 VAL C C 177.0 0.1 . 85 21 20 VAL CA C 66.7 0.1 . 86 21 20 VAL CB C 31.0 0.1 . 87 21 20 VAL N N 120.0 0.1 . 88 22 21 GLU H H 8.63 0.01 . 89 22 21 GLU C C 179.1 0.1 . 90 22 21 GLU CA C 60.3 0.1 . 91 22 21 GLU CB C 29.7 0.1 . 92 22 21 GLU N N 120.7 0.1 . 93 23 22 LYS H H 7.69 0.01 . 94 23 22 LYS C C 178.1 0.1 . 95 23 22 LYS CA C 58.8 0.1 . 96 23 22 LYS CB C 32.0 0.1 . 97 23 22 LYS N N 118.3 0.1 . 98 24 23 ALA H H 7.82 0.01 . 99 24 23 ALA C C 179.6 0.1 . 100 24 23 ALA CA C 55.4 0.1 . 101 24 23 ALA CB C 17.3 0.1 . 102 24 23 ALA N N 120.6 0.1 . 103 25 24 VAL H H 8.69 0.01 . 104 25 24 VAL C C 177.4 0.1 . 105 25 24 VAL CA C 67.8 0.1 . 106 25 24 VAL CB C 31.6 0.1 . 107 25 24 VAL N N 116.4 0.1 . 108 26 25 ASP H H 8.69 0.01 . 109 26 25 ASP C C 179.0 0.1 . 110 26 25 ASP CA C 58.7 0.1 . 111 26 25 ASP CB C 41.7 0.1 . 112 26 25 ASP N N 123.4 0.1 . 113 27 26 VAL H H 8.34 0.01 . 114 27 26 VAL C C 179.1 0.1 . 115 27 26 VAL CA C 66.7 0.1 . 116 27 26 VAL CB C 32.2 0.1 . 117 27 26 VAL N N 120.1 0.1 . 118 28 27 PHE H H 8.72 0.01 . 119 28 27 PHE C C 176.4 0.1 . 120 28 27 PHE CA C 59.3 0.1 . 121 28 27 PHE CB C 39.9 0.1 . 122 28 27 PHE N N 121.9 0.1 . 123 29 28 TYR H H 10.01 0.01 . 124 29 28 TYR C C 177.4 0.1 . 125 29 28 TYR CA C 63.0 0.1 . 126 29 28 TYR CB C 40.2 0.1 . 127 29 28 TYR N N 122.6 0.1 . 128 30 29 GLU H H 8.30 0.01 . 129 30 29 GLU C C 179.6 0.1 . 130 30 29 GLU CA C 59.3 0.1 . 131 30 29 GLU CB C 29.6 0.1 . 132 30 29 GLU N N 116.0 0.1 . 133 31 30 ARG H H 7.90 0.01 . 134 31 30 ARG C C 179.4 0.1 . 135 31 30 ARG CA C 59.3 0.1 . 136 31 30 ARG CB C 30.5 0.1 . 137 31 30 ARG N N 117.7 0.1 . 138 32 31 ILE H H 7.93 0.01 . 139 32 31 ILE C C 177.0 0.1 . 140 32 31 ILE CA C 65.5 0.1 . 141 32 31 ILE CB C 38.1 0.1 . 142 32 31 ILE N N 114.7 0.1 . 143 33 32 VAL H H 7.49 0.01 . 144 33 32 VAL C C 176.8 0.1 . 145 33 32 VAL CA C 64.6 0.1 . 146 33 32 VAL CB C 31.3 0.1 . 147 33 32 VAL N N 113.5 0.1 . 148 34 33 ALA H H 7.10 0.01 . 149 34 33 ALA C C 178.0 0.1 . 150 34 33 ALA CA C 51.8 0.1 . 151 34 33 ALA CB C 19.6 0.1 . 152 34 33 ALA N N 118.6 0.1 . 153 35 34 ASP H H 7.29 0.01 . 154 35 34 ASP C C 176.0 0.1 . 155 35 34 ASP CA C 52.0 0.1 . 156 35 34 ASP CB C 42.4 0.1 . 157 35 34 ASP N N 123.6 0.1 . 158 36 35 PRO C C 178.9 0.1 . 159 36 35 PRO CA C 65.0 0.1 . 160 36 35 PRO CB C 32.5 0.1 . 161 37 36 GLN H H 8.98 0.01 . 162 37 36 GLN C C 176.4 0.1 . 163 37 36 GLN CA C 57.9 0.1 . 164 37 36 GLN CB C 30.7 0.1 . 165 37 36 GLN N N 113.9 0.1 . 166 38 37 LEU H H 7.86 0.01 . 167 38 37 LEU C C 177.2 0.1 . 168 38 37 LEU CA C 54.2 0.1 . 169 38 37 LEU CB C 44.3 0.1 . 170 38 37 LEU N N 116.9 0.1 . 171 39 38 ALA H H 8.88 0.01 . 172 39 38 ALA C C 177.0 0.1 . 173 39 38 ALA CA C 57.1 0.1 . 174 39 38 ALA CB C 16.9 0.1 . 175 39 38 ALA N N 122.8 0.1 . 176 40 39 PRO C C 179.0 0.1 . 177 40 39 PRO CA C 66.0 0.1 . 178 40 39 PRO CB C 31.0 0.1 . 179 41 40 PHE H H 7.49 0.01 . 180 41 40 PHE C C 175.1 0.1 . 181 41 40 PHE CA C 59.1 0.1 . 182 41 40 PHE CB C 37.8 0.1 . 183 41 40 PHE N N 111.7 0.1 . 184 42 41 PHE H H 7.66 0.01 . 185 42 41 PHE C C 175.8 0.1 . 186 42 41 PHE CA C 58.2 0.1 . 187 42 41 PHE CB C 39.9 0.1 . 188 42 41 PHE N N 113.9 0.1 . 189 43 42 ALA H H 6.86 0.01 . 190 43 42 ALA C C 177.6 0.1 . 191 43 42 ALA CA C 54.9 0.1 . 192 43 42 ALA CB C 18.7 0.1 . 193 43 42 ALA N N 122.9 0.1 . 194 44 43 ASN H H 8.16 0.01 . 195 44 43 ASN C C 174.2 0.1 . 196 44 43 ASN CA C 52.2 0.1 . 197 44 43 ASN CB C 38.3 0.1 . 198 44 43 ASN N N 113.0 0.1 . 199 45 44 VAL H H 6.90 0.01 . 200 45 44 VAL C C 174.9 0.1 . 201 45 44 VAL CA C 62.8 0.1 . 202 45 44 VAL CB C 30.9 0.1 . 203 45 44 VAL N N 120.9 0.1 . 204 46 45 ASP H H 7.66 0.01 . 205 46 45 ASP C C 175.6 0.1 . 206 46 45 ASP CA C 53.1 0.1 . 207 46 45 ASP CB C 41.6 0.1 . 208 46 45 ASP N N 128.6 0.1 . 209 47 46 MET H H 8.39 0.01 . 210 47 46 MET C C 178.6 0.1 . 211 47 46 MET CA C 58.0 0.1 . 212 47 46 MET CB C 31.8 0.1 . 213 47 46 MET N N 118.4 0.1 . 214 48 47 LYS H H 7.90 0.01 . 215 48 47 LYS C C 179.0 0.1 . 216 48 47 LYS CA C 59.4 0.1 . 217 48 47 LYS CB C 31.4 0.1 . 218 48 47 LYS N N 119.9 0.1 . 219 49 48 LYS H H 7.53 0.01 . 220 49 48 LYS C C 177.2 0.1 . 221 49 48 LYS CA C 59.0 0.1 . 222 49 48 LYS CB C 31.2 0.1 . 223 49 48 LYS N N 121.5 0.1 . 224 50 49 GLN H H 8.04 0.01 . 225 50 49 GLN C C 177.7 0.1 . 226 50 49 GLN CA C 59.6 0.1 . 227 50 49 GLN CB C 28.2 0.1 . 228 50 49 GLN N N 118.8 0.1 . 229 51 50 ARG H H 7.62 0.01 . 230 51 50 ARG C C 178.7 0.1 . 231 51 50 ARG CA C 58.6 0.1 . 232 51 50 ARG CB C 28.9 0.1 . 233 51 50 ARG N N 118.1 0.1 . 234 52 51 ARG H H 7.33 0.01 . 235 52 51 ARG C C 179.8 0.1 . 236 52 51 ARG CA C 59.8 0.1 . 237 52 51 ARG CB C 30.3 0.1 . 238 52 51 ARG N N 117.2 0.1 . 239 53 52 LYS H H 8.01 0.01 . 240 53 52 LYS C C 178.7 0.1 . 241 53 52 LYS CA C 60.9 0.1 . 242 53 52 LYS CB C 31.8 0.1 . 243 53 52 LYS N N 121.1 0.1 . 244 54 53 GLN H H 9.11 0.01 . 245 54 53 GLN C C 179.1 0.1 . 246 54 53 GLN CA C 62.3 0.1 . 247 54 53 GLN CB C 28.8 0.1 . 248 54 53 GLN N N 120.9 0.1 . 249 55 54 VAL H H 8.60 0.01 . 250 55 54 VAL C C 179.3 0.1 . 251 55 54 VAL CA C 66.8 0.1 . 252 55 54 VAL CB C 32.2 0.1 . 253 55 54 VAL N N 120.4 0.1 . 254 56 55 ALA H H 8.46 0.01 . 255 56 55 ALA C C 179.7 0.1 . 256 56 55 ALA CA C 55.3 0.1 . 257 56 55 ALA CB C 20.2 0.1 . 258 56 55 ALA N N 124.3 0.1 . 259 57 56 PHE H H 9.65 0.01 . 260 57 56 PHE C C 178.0 0.1 . 261 57 56 PHE CA C 62.7 0.1 . 262 57 56 PHE CB C 41.5 0.1 . 263 57 56 PHE N N 117.2 0.1 . 264 58 57 MET H H 9.19 0.01 . 265 58 57 MET C C 177.8 0.1 . 266 58 57 MET CA C 60.7 0.1 . 267 58 57 MET CB C 34.2 0.1 . 268 58 57 MET N N 117.2 0.1 . 269 59 58 THR H H 8.90 0.01 . 270 59 58 THR C C 177.6 0.1 . 271 59 58 THR CA C 65.2 0.1 . 272 59 58 THR CB C 69.8 0.1 . 273 59 58 THR N N 109.2 0.1 . 274 60 59 TYR H H 9.04 0.01 . 275 60 59 TYR C C 175.8 0.1 . 276 60 59 TYR CA C 62.7 0.1 . 277 60 59 TYR CB C 38.8 0.1 . 278 60 59 TYR N N 123.1 0.1 . 279 61 60 VAL H H 7.73 0.01 . 280 61 60 VAL C C 175.7 0.1 . 281 61 60 VAL CA C 65.0 0.1 . 282 61 60 VAL CB C 31.6 0.1 . 283 61 60 VAL N N 112.2 0.1 . 284 62 61 PHE H H 7.47 0.01 . 285 62 61 PHE C C 176.6 0.1 . 286 62 61 PHE CA C 57.6 0.1 . 287 62 61 PHE CB C 40.0 0.1 . 288 62 61 PHE N N 109.6 0.1 . 289 63 62 GLY H H 7.53 0.01 . 290 63 62 GLY C C 174.3 0.1 . 291 63 62 GLY CA C 46.6 0.1 . 292 63 62 GLY N N 105.9 0.1 . 293 64 63 GLY H H 8.25 0.01 . 294 64 63 GLY C C 174.2 0.1 . 295 64 63 GLY CA C 43.2 0.1 . 296 64 63 GLY N N 107.4 0.1 . 297 65 64 SER H H 9.29 0.01 . 298 65 64 SER CA C 60.6 0.1 . 299 65 64 SER CB C 62.8 0.1 . 300 65 64 SER N N 117.5 0.1 . 301 66 65 GLY CA C 45.6 0.1 . 302 67 66 ALA H H 7.46 0.01 . 303 67 66 ALA C C 177.4 0.1 . 304 67 66 ALA CA C 52.4 0.1 . 305 67 66 ALA CB C 19.9 0.1 . 306 67 66 ALA N N 121.3 0.1 . 307 68 67 TYR H H 7.91 0.01 . 308 68 67 TYR C C 175.2 0.1 . 309 68 67 TYR CA C 59.3 0.1 . 310 68 67 TYR CB C 38.4 0.1 . 311 68 67 TYR N N 118.1 0.1 . 312 69 68 GLU H H 8.28 0.01 . 313 69 68 GLU C C 174.7 0.1 . 314 69 68 GLU CA C 54.6 0.1 . 315 69 68 GLU CB C 30.7 0.1 . 316 69 68 GLU N N 129.8 0.1 . 317 70 69 GLY H H 6.21 0.01 . 318 70 69 GLY C C 172.1 0.1 . 319 70 69 GLY CA C 44.6 0.1 . 320 70 69 GLY N N 107.9 0.1 . 321 71 70 ARG H H 7.95 0.01 . 322 71 70 ARG C C 176.6 0.1 . 323 71 70 ARG CA C 56.6 0.1 . 324 71 70 ARG CB C 32.0 0.1 . 325 71 70 ARG N N 118.1 0.1 . 326 72 71 ASP H H 8.86 0.01 . 327 72 71 ASP C C 179.8 0.1 . 328 72 71 ASP CA C 55.9 0.1 . 329 72 71 ASP CB C 43.8 0.1 . 330 72 71 ASP N N 122.2 0.1 . 331 73 72 LEU H H 10.17 0.01 . 332 73 72 LEU C C 181.1 0.1 . 333 73 72 LEU CA C 60.3 0.1 . 334 73 72 LEU CB C 42.3 0.1 . 335 73 72 LEU N N 129.4 0.1 . 336 74 73 GLY H H 9.67 0.01 . 337 74 73 GLY C C 178.9 0.1 . 338 74 73 GLY CA C 48.9 0.1 . 339 74 73 GLY N N 114.3 0.1 . 340 75 74 ALA H H 10.21 0.01 . 341 75 74 ALA C C 182.2 0.1 . 342 75 74 ALA CA C 56.5 0.1 . 343 75 74 ALA CB C 19.2 0.1 . 344 75 74 ALA N N 128.8 0.1 . 345 76 75 SER H H 10.15 0.01 . 346 76 75 SER C C 178.2 0.1 . 347 76 75 SER CA C 63.9 0.1 . 348 76 75 SER CB C 66.1 0.1 . 349 76 75 SER N N 110.6 0.1 . 350 77 76 HIS H H 11.37 0.01 . 351 77 76 HIS C C 174.7 0.1 . 352 77 76 HIS CA C 81.7 0.1 . 353 77 76 HIS CB C 18.6 0.1 . 354 77 76 HIS N N 119.7 0.1 . 355 78 77 ARG H H 9.17 0.01 . 356 78 77 ARG C C 178.6 0.1 . 357 78 77 ARG CA C 61.6 0.1 . 358 78 77 ARG CB C 31.1 0.1 . 359 78 77 ARG N N 126.0 0.1 . 360 79 78 ARG H H 9.46 0.01 . 361 79 78 ARG C C 179.0 0.1 . 362 79 78 ARG CA C 60.5 0.1 . 363 79 78 ARG CB C 29.8 0.1 . 364 79 78 ARG N N 119.8 0.1 . 365 80 79 LEU H H 8.34 0.01 . 366 80 79 LEU C C 180.2 0.1 . 367 80 79 LEU CA C 57.8 0.1 . 368 80 79 LEU CB C 42.9 0.1 . 369 80 79 LEU N N 118.8 0.1 . 370 81 80 ILE H H 8.38 0.01 . 371 81 80 ILE C C 178.6 0.1 . 372 81 80 ILE CA C 65.0 0.1 . 373 81 80 ILE CB C 40.5 0.1 . 374 81 80 ILE N N 119.9 0.1 . 375 82 81 ARG H H 8.89 0.01 . 376 82 81 ARG C C 178.6 0.1 . 377 82 81 ARG CA C 59.3 0.1 . 378 82 81 ARG CB C 31.6 0.1 . 379 82 81 ARG N N 118.2 0.1 . 380 83 82 GLU H H 9.04 0.01 . 381 83 82 GLU C C 178.1 0.1 . 382 83 82 GLU CA C 57.2 0.1 . 383 83 82 GLU CB C 31.4 0.1 . 384 83 82 GLU N N 113.6 0.1 . 385 84 83 GLN H H 7.20 0.01 . 386 84 83 GLN C C 176.2 0.1 . 387 84 83 GLN CA C 55.3 0.1 . 388 84 83 GLN CB C 31.2 0.1 . 389 84 83 GLN N N 114.4 0.1 . 390 85 84 GLY H H 7.72 0.01 . 391 85 84 GLY C C 174.9 0.1 . 392 85 84 GLY CA C 46.8 0.1 . 393 85 84 GLY N N 107.4 0.1 . 394 86 85 MET H H 7.92 0.01 . 395 86 85 MET C C 176.0 0.1 . 396 86 85 MET CA C 57.1 0.1 . 397 86 85 MET CB C 32.6 0.1 . 398 86 85 MET N N 121.4 0.1 . 399 87 86 ASN H H 11.50 0.01 . 400 87 86 ASN C C 175.9 0.1 . 401 87 86 ASN CA C 52.1 0.1 . 402 87 86 ASN CB C 41.2 0.1 . 403 87 86 ASN N N 130.6 0.1 . 404 88 87 HIS H H 7.67 0.01 . 405 88 87 HIS C C 177.3 0.1 . 406 88 87 HIS CA C 60.1 0.1 . 407 88 87 HIS CB C 30.9 0.1 . 408 88 87 HIS N N 116.3 0.1 . 409 89 88 HIS H H 8.13 0.01 . 410 89 88 HIS C C 177.4 0.1 . 411 89 88 HIS CA C 59.1 0.1 . 412 89 88 HIS CB C 29.3 0.1 . 413 89 88 HIS N N 119.2 0.1 . 414 90 89 HIS H H 7.19 0.01 . 415 90 89 HIS C C 177.6 0.1 . 416 90 89 HIS CA C 61.2 0.1 . 417 90 89 HIS CB C 30.9 0.1 . 418 90 89 HIS N N 117.6 0.1 . 419 91 90 PHE H H 7.03 0.01 . 420 91 90 PHE C C 175.6 0.1 . 421 91 90 PHE CA C 61.0 0.1 . 422 91 90 PHE CB C 38.7 0.1 . 423 91 90 PHE N N 117.6 0.1 . 424 92 91 ASP H H 8.18 0.01 . 425 92 91 ASP C C 179.4 0.1 . 426 92 91 ASP CA C 57.3 0.1 . 427 92 91 ASP CB C 39.1 0.1 . 428 92 91 ASP N N 121.1 0.1 . 429 93 92 LEU H H 7.87 0.01 . 430 93 92 LEU C C 179.0 0.1 . 431 93 92 LEU CA C 57.5 0.1 . 432 93 92 LEU CB C 42.7 0.1 . 433 93 92 LEU N N 120.6 0.1 . 434 94 93 VAL H H 7.23 0.01 . 435 94 93 VAL C C 177.0 0.1 . 436 94 93 VAL CA C 68.0 0.1 . 437 94 93 VAL CB C 31.2 0.1 . 438 94 93 VAL N N 119.6 0.1 . 439 95 94 ALA H H 7.75 0.01 . 440 95 94 ALA C C 178.6 0.1 . 441 95 94 ALA CA C 55.5 0.1 . 442 95 94 ALA CB C 16.9 0.1 . 443 95 94 ALA N N 121.3 0.1 . 444 96 95 ALA H H 7.89 0.01 . 445 96 95 ALA C C 181.1 0.1 . 446 96 95 ALA CA C 54.9 0.1 . 447 96 95 ALA CB C 17.7 0.1 . 448 96 95 ALA N N 119.7 0.1 . 449 97 96 HIS H H 8.18 0.01 . 450 97 96 HIS C C 180.1 0.1 . 451 97 96 HIS CA C 60.1 0.1 . 452 97 96 HIS CB C 31.9 0.1 . 453 97 96 HIS N N 118.2 0.1 . 454 98 97 LEU H H 8.23 0.01 . 455 98 97 LEU C C 177.3 0.1 . 456 98 97 LEU CA C 58.5 0.1 . 457 98 97 LEU CB C 39.3 0.1 . 458 98 97 LEU N N 125.5 0.1 . 459 99 98 ASP H H 8.21 0.01 . 460 99 98 ASP C C 178.2 0.1 . 461 99 98 ASP CA C 58.7 0.1 . 462 99 98 ASP CB C 42.1 0.1 . 463 99 98 ASP N N 121.8 0.1 . 464 100 99 SER H H 8.53 0.01 . 465 100 99 SER C C 177.0 0.1 . 466 100 99 SER CA C 62.1 0.1 . 467 100 99 SER CB C 63.1 0.1 . 468 100 99 SER N N 111.8 0.1 . 469 101 100 THR H H 8.11 0.01 . 470 101 100 THR C C 175.9 0.1 . 471 101 100 THR CA C 68.3 0.1 . 472 101 100 THR CB C 69.4 0.1 . 473 101 100 THR N N 119.9 0.1 . 474 102 101 LEU H H 8.53 0.01 . 475 102 101 LEU C C 178.7 0.1 . 476 102 101 LEU CA C 58.1 0.1 . 477 102 101 LEU CB C 40.4 0.1 . 478 102 101 LEU N N 119.3 0.1 . 479 103 102 GLN H H 8.53 0.01 . 480 103 102 GLN C C 180.4 0.1 . 481 103 102 GLN CA C 59.2 0.1 . 482 103 102 GLN CB C 28.9 0.1 . 483 103 102 GLN N N 119.1 0.1 . 484 104 103 GLU H H 8.47 0.01 . 485 104 103 GLU C C 178.6 0.1 . 486 104 103 GLU CA C 59.2 0.1 . 487 104 103 GLU CB C 29.4 0.1 . 488 104 103 GLU N N 122.1 0.1 . 489 105 104 LEU H H 7.89 0.01 . 490 105 104 LEU C C 177.8 0.1 . 491 105 104 LEU CA C 55.4 0.1 . 492 105 104 LEU CB C 42.4 0.1 . 493 105 104 LEU N N 117.8 0.1 . 494 106 105 GLY H H 7.86 0.01 . 495 106 105 GLY C C 174.9 0.1 . 496 106 105 GLY CA C 46.2 0.1 . 497 106 105 GLY N N 107.9 0.1 . 498 107 106 VAL H H 7.44 0.01 . 499 107 106 VAL C C 175.3 0.1 . 500 107 106 VAL CA C 62.6 0.1 . 501 107 106 VAL CB C 32.0 0.1 . 502 107 106 VAL N N 118.5 0.1 . 503 108 107 ALA H H 8.64 0.01 . 504 108 107 ALA C C 178.8 0.1 . 505 108 107 ALA CA C 52.6 0.1 . 506 108 107 ALA CB C 19.1 0.1 . 507 108 107 ALA N N 128.5 0.1 . 508 109 108 GLN H H 8.89 0.01 . 509 109 108 GLN C C 178.3 0.1 . 510 109 108 GLN CA C 59.6 0.1 . 511 109 108 GLN CB C 28.3 0.1 . 512 109 108 GLN N N 122.4 0.1 . 513 110 109 GLU H H 9.57 0.01 . 514 110 109 GLU C C 178.6 0.1 . 515 110 109 GLU CA C 59.7 0.1 . 516 110 109 GLU CB C 28.3 0.1 . 517 110 109 GLU N N 118.0 0.1 . 518 111 110 LEU H H 6.89 0.01 . 519 111 110 LEU C C 178.0 0.1 . 520 111 110 LEU CA C 57.2 0.1 . 521 111 110 LEU CB C 41.6 0.1 . 522 111 110 LEU N N 121.4 0.1 . 523 112 111 LYS H H 8.26 0.01 . 524 112 111 LYS C C 177.7 0.1 . 525 112 111 LYS CA C 60.3 0.1 . 526 112 111 LYS CB C 31.7 0.1 . 527 112 111 LYS N N 120.2 0.1 . 528 113 112 ALA H H 8.23 0.01 . 529 113 112 ALA C C 180.8 0.1 . 530 113 112 ALA CA C 55.0 0.1 . 531 113 112 ALA CB C 17.7 0.1 . 532 113 112 ALA N N 118.8 0.1 . 533 114 113 GLU H H 7.45 0.01 . 534 114 113 GLU C C 178.8 0.1 . 535 114 113 GLU CA C 59.7 0.1 . 536 114 113 GLU CB C 29.9 0.1 . 537 114 113 GLU N N 120.0 0.1 . 538 115 114 ALA H H 7.96 0.01 . 539 115 114 ALA C C 179.3 0.1 . 540 115 114 ALA CA C 55.0 0.1 . 541 115 114 ALA CB C 17.4 0.1 . 542 115 114 ALA N N 121.1 0.1 . 543 116 115 MET H H 8.40 0.01 . 544 116 115 MET C C 180.2 0.1 . 545 116 115 MET CA C 55.2 0.1 . 546 116 115 MET CB C 28.3 0.1 . 547 116 115 MET N N 113.9 0.1 . 548 117 116 ALA H H 7.89 0.01 . 549 117 116 ALA C C 180.6 0.1 . 550 117 116 ALA CA C 54.7 0.1 . 551 117 116 ALA CB C 17.5 0.1 . 552 117 116 ALA N N 125.3 0.1 . 553 118 117 ILE H H 7.51 0.01 . 554 118 117 ILE C C 180.7 0.1 . 555 118 117 ILE CA C 64.5 0.1 . 556 118 117 ILE CB C 37.0 0.1 . 557 118 117 ILE N N 121.1 0.1 . 558 119 118 VAL H H 8.14 0.01 . 559 119 118 VAL C C 176.9 0.1 . 560 119 118 VAL CA C 67.4 0.1 . 561 119 118 VAL CB C 30.6 0.1 . 562 119 118 VAL N N 122.6 0.1 . 563 120 119 ALA H H 7.59 0.01 . 564 120 119 ALA C C 180.9 0.1 . 565 120 119 ALA CA C 55.2 0.1 . 566 120 119 ALA CB C 17.7 0.1 . 567 120 119 ALA N N 120.0 0.1 . 568 121 120 SER H H 7.40 0.01 . 569 121 120 SER C C 173.8 0.1 . 570 121 120 SER CA C 60.7 0.1 . 571 121 120 SER CB C 63.4 0.1 . 572 121 120 SER N N 113.8 0.1 . 573 122 121 ALA H H 7.31 0.01 . 574 122 121 ALA C C 177.8 0.1 . 575 122 121 ALA CA C 52.6 0.1 . 576 122 121 ALA CB C 19.4 0.1 . 577 122 121 ALA N N 121.4 0.1 . 578 123 122 ARG H H 6.72 0.01 . 579 123 122 ARG C C 174.0 0.1 . 580 123 122 ARG CA C 61.7 0.1 . 581 123 122 ARG CB C 27.8 0.1 . 582 123 122 ARG N N 119.0 0.1 . 583 124 123 PRO C C 178.9 0.1 . 584 124 123 PRO CA C 64.8 0.1 . 585 124 123 PRO CB C 30.7 0.1 . 586 125 124 LEU H H 6.36 0.01 . 587 125 124 LEU C C 178.8 0.1 . 588 125 124 LEU CA C 56.6 0.1 . 589 125 124 LEU CB C 41.4 0.1 . 590 125 124 LEU N N 116.7 0.1 . 591 126 125 ILE H H 7.43 0.01 . 592 126 125 ILE C C 176.3 0.1 . 593 126 125 ILE CA C 64.8 0.1 . 594 126 125 ILE CB C 38.5 0.1 . 595 126 125 ILE N N 117.5 0.1 . 596 127 126 PHE H H 7.82 0.01 . 597 127 126 PHE C C 177.2 0.1 . 598 127 126 PHE CA C 59.6 0.1 . 599 127 126 PHE CB C 40.0 0.1 . 600 127 126 PHE N N 112.3 0.1 . 601 128 127 GLY H H 7.87 0.01 . 602 128 127 GLY C C 174.3 0.1 . 603 128 127 GLY CA C 45.8 0.1 . 604 128 127 GLY N N 109.3 0.1 . 605 129 128 THR H H 8.37 0.01 . 606 129 128 THR C C 175.5 0.1 . 607 129 128 THR CA C 61.8 0.1 . 608 129 128 THR CB C 69.8 0.1 . 609 129 128 THR N N 111.3 0.1 . 610 130 129 GLY H H 8.56 0.01 . 611 130 129 GLY C C 174.2 0.1 . 612 130 129 GLY CA C 45.3 0.1 . 613 130 129 GLY N N 110.9 0.1 . 614 131 130 GLU H H 8.40 0.01 . 615 131 130 GLU C C 176.5 0.1 . 616 131 130 GLU CA C 56.5 0.1 . 617 131 130 GLU CB C 30.4 0.1 . 618 131 130 GLU N N 121.0 0.1 . 619 132 131 ALA H H 8.48 0.01 . 620 132 131 ALA C C 178.3 0.1 . 621 132 131 ALA CA C 52.9 0.1 . 622 132 131 ALA CB C 19.0 0.1 . 623 132 131 ALA N N 125.2 0.1 . 624 133 132 GLY H H 8.36 0.01 . 625 133 132 GLY C C 173.8 0.1 . 626 133 132 GLY CA C 45.2 0.1 . 627 133 132 GLY N N 108.2 0.1 . 628 134 133 ALA H H 8.04 0.01 . 629 134 133 ALA C C 177.3 0.1 . 630 134 133 ALA CA C 52.3 0.1 . 631 134 133 ALA CB C 19.5 0.1 . 632 134 133 ALA N N 123.6 0.1 . 633 135 134 ALA H H 8.31 0.01 . 634 135 134 ALA C C 176.6 0.1 . 635 135 134 ALA CA C 52.3 0.1 . 636 135 134 ALA CB C 19.3 0.1 . 637 135 134 ALA N N 123.8 0.1 . 638 136 135 ASN H H 7.93 0.01 . 639 136 135 ASN C C 179.5 0.1 . 640 136 135 ASN CA C 54.7 0.1 . 641 136 135 ASN CB C 40.5 0.1 . 642 136 135 ASN N N 123.3 0.1 . stop_ save_