data_18573 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ca-bound Phl p 7 ; _BMRB_accession_number 18573 _BMRB_flat_file_name bmr18573.str _Entry_type original _Submission_date 2012-07-05 _Accession_date 2012-07-05 _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 Henzl Michael T. . 2 Sirianni Arthur G. . 3 Tanner John J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 426 "13C chemical shifts" 298 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2012-10-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18571 'apo-Phl p 7' 18572 'hemi-Mg-bound Phl p 7' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of polcalcin Phl p 7 in three ligation states: Apo-, hemi-Mg(2+) -bound, and fully Ca(2+) -bound.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23011803 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Henzl Michael T. . 2 Sirianni Arthur G. . 3 Wycoff Wei G. . 4 Tan Anmin . . 5 Tanner John J. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 81 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 300 _Page_last 315 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca-bound Phl p 7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Phl p 7' $Phl_p_7 'CALCIUM ION' $entity_CA 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_Phl_p_7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Phl_p_7 _Molecular_mass 8553.554 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; ADDMERIFKRFDTNGDGKIS LSELTDALRTLGSTSADEVQ RMMAEIDTDGDGFIDFNEFI SFCNANPGLMKDVAKVF ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ASP 4 MET 5 GLU 6 ARG 7 ILE 8 PHE 9 LYS 10 ARG 11 PHE 12 ASP 13 THR 14 ASN 15 GLY 16 ASP 17 GLY 18 LYS 19 ILE 20 SER 21 LEU 22 SER 23 GLU 24 LEU 25 THR 26 ASP 27 ALA 28 LEU 29 ARG 30 THR 31 LEU 32 GLY 33 SER 34 THR 35 SER 36 ALA 37 ASP 38 GLU 39 VAL 40 GLN 41 ARG 42 MET 43 MET 44 ALA 45 GLU 46 ILE 47 ASP 48 THR 49 ASP 50 GLY 51 ASP 52 GLY 53 PHE 54 ILE 55 ASP 56 PHE 57 ASN 58 GLU 59 PHE 60 ILE 61 SER 62 PHE 63 CYS 64 ASN 65 ALA 66 ASN 67 PRO 68 GLY 69 LEU 70 MET 71 LYS 72 ASP 73 VAL 74 ALA 75 LYS 76 VAL 77 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 18571 Phl_p_7 100.00 77 100.00 100.00 1.79e-46 BMRB 18572 Phl_p_7 100.00 77 100.00 100.00 1.79e-46 PDB 1K9U "Crystal Structure Of The Calcium-Binding Pollen Allergen Phl P 7 (Polcalcin) At 1.75 Angstroem" 100.00 78 100.00 100.00 1.84e-46 PDB 2LVI "Solution Structure Of Apo-phl P 7" 100.00 77 100.00 100.00 1.79e-46 PDB 2LVJ "Solution Structure Of Hemi-mg-bound Phl P 7" 100.00 77 100.00 100.00 1.79e-46 PDB 2LVK "Solution Structure Of Ca-bound Phl P 7" 100.00 77 100.00 100.00 1.79e-46 DBJ BAD13150 "putative polcalcin Phl p 7 (Calcium-binding pollen allergen Phl p 7) (P7) [Oryza sativa Japonica Group]" 97.40 82 100.00 100.00 1.41e-45 DBJ BAD13211 "putative polcalcin Phl p 7 (Calcium-binding pollen allergen Phl p 7) (P7) [Oryza sativa Japonica Group]" 97.40 82 100.00 100.00 1.41e-45 DBJ BAF24424 "Os08g0560700 [Oryza sativa Japonica Group]" 97.40 82 100.00 100.00 1.41e-45 DBJ BAK07986 "predicted protein [Hordeum vulgare subsp. vulgare]" 100.00 78 97.40 98.70 3.71e-45 DBJ BAT06698 "Os08g0560700 [Oryza sativa Japonica Group]" 97.40 82 100.00 100.00 1.41e-45 EMBL CAA76887 "p7 protein [Phleum pratense]" 100.00 78 100.00 100.00 1.84e-46 GB AEW67317 "group 7 grass pollen allergen [Secale cereale x Triticum turgidum subsp. durum]" 100.00 78 98.70 100.00 9.01e-46 GB AEW67318 "group 7 grass pollen allergen [Secale cereale x Triticum turgidum subsp. durum]" 100.00 78 97.40 100.00 2.22e-45 GB AEW67319 "group 7 grass pollen allergen [Secale cereale x Triticum turgidum subsp. durum]" 100.00 78 98.70 100.00 9.01e-46 GB EAZ08013 "hypothetical protein OsI_30279 [Oryza sativa Indica Group]" 94.81 223 100.00 100.00 2.57e-43 GB EAZ43661 "hypothetical protein OsJ_28287 [Oryza sativa Japonica Group]" 96.10 193 100.00 100.00 7.30e-45 REF NP_001062510 "Os08g0560700 [Oryza sativa Japonica Group]" 97.40 82 100.00 100.00 1.41e-45 REF XP_006660388 "PREDICTED: polcalcin Phl p 7-like [Oryza brachyantha]" 97.40 81 98.67 100.00 4.64e-45 REF XP_010237791 "PREDICTED: polcalcin Phl p 7 [Brachypodium distachyon]" 100.00 80 97.40 100.00 2.89e-45 SP O82040 "RecName: Full=Polcalcin Phl p 7; AltName: Full=Calcium-binding pollen allergen Phl p 7; Short=P7; AltName: Allergen=Phl p 7" 100.00 78 100.00 100.00 1.84e-46 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Phl_p_7 monocots 15957 Eukaryota Viridiplantae Phleum pratense 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 $Phl_p_7 'recombinant technology' . Escherichia coli BL21 pET11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Phl_p_7 3 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 150 mM 'natural abundance' MES 10 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 10 % 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'calcium chloride' 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HCACOCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACOCANH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 160 3 mM pH 6.0 0.1 pH pressure 1 . atm temperature 293 0.5 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D HBCBCGCDHD' '2D HBCBCGCDCEHE' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCACOCANH' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' 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 'Phl p 7' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP HA H 4.706 0.020 1 2 2 2 ASP HB2 H 2.720 0.020 2 3 2 2 ASP HB3 H 2.720 0.020 2 4 2 2 ASP C C 176.100 0.400 1 5 2 2 ASP CA C 54.110 0.400 1 6 2 2 ASP CB C 41.610 0.400 1 7 3 3 ASP H H 8.569 0.020 1 8 3 3 ASP HA H 4.545 0.020 1 9 3 3 ASP HB2 H 2.735 0.020 2 10 3 3 ASP HB3 H 2.622 0.020 2 11 3 3 ASP C C 177.300 0.400 1 12 3 3 ASP CA C 56.140 0.400 1 13 3 3 ASP CB C 41.282 0.400 1 14 3 3 ASP N N 121.030 0.400 1 15 4 4 MET H H 8.541 0.020 1 16 4 4 MET HA H 4.404 0.020 1 17 4 4 MET HB2 H 2.410 0.020 2 18 4 4 MET HB3 H 2.077 0.020 2 19 4 4 MET HG2 H 2.810 0.020 2 20 4 4 MET HG3 H 2.640 0.020 2 21 4 4 MET HE H 2.020 0.020 1 22 4 4 MET C C 178.700 0.400 1 23 4 4 MET CA C 58.480 0.400 1 24 4 4 MET CB C 32.410 0.400 1 25 4 4 MET CG C 33.100 0.400 1 26 4 4 MET CE C 18.150 0.400 1 27 4 4 MET N N 118.462 0.400 1 28 5 5 GLU H H 8.541 0.020 1 29 5 5 GLU HA H 3.988 0.020 1 30 5 5 GLU HB2 H 2.133 0.020 2 31 5 5 GLU HB3 H 2.031 0.020 2 32 5 5 GLU HG2 H 2.142 0.020 2 33 5 5 GLU HG3 H 2.056 0.020 2 34 5 5 GLU C C 178.000 0.400 1 35 5 5 GLU CA C 60.294 0.400 1 36 5 5 GLU CB C 29.451 0.400 1 37 5 5 GLU CG C 36.810 0.400 1 38 5 5 GLU N N 120.261 0.400 1 39 6 6 ARG H H 7.852 0.020 1 40 6 6 ARG HA H 3.923 0.020 1 41 6 6 ARG HB2 H 1.960 0.020 2 42 6 6 ARG HB3 H 1.960 0.020 2 43 6 6 ARG HG2 H 1.695 0.020 2 44 6 6 ARG HG3 H 1.439 0.020 2 45 6 6 ARG HD2 H 3.260 0.020 2 46 6 6 ARG HD3 H 3.143 0.020 2 47 6 6 ARG C C 179.300 0.400 1 48 6 6 ARG CA C 59.571 0.400 1 49 6 6 ARG CB C 30.201 0.400 1 50 6 6 ARG CG C 27.900 0.400 1 51 6 6 ARG CD C 43.070 0.400 1 52 6 6 ARG N N 119.039 0.400 1 53 7 7 ILE H H 7.946 0.020 1 54 7 7 ILE HA H 3.473 0.020 1 55 7 7 ILE HB H 1.955 0.020 1 56 7 7 ILE HG12 H 1.802 0.020 2 57 7 7 ILE HG13 H 1.130 0.020 2 58 7 7 ILE HG2 H 0.717 0.020 1 59 7 7 ILE HD1 H 0.848 0.020 1 60 7 7 ILE C C 178.700 0.400 1 61 7 7 ILE CA C 64.850 0.400 1 62 7 7 ILE CB C 38.050 0.400 1 63 7 7 ILE CG1 C 28.970 0.400 1 64 7 7 ILE CG2 C 18.680 0.400 1 65 7 7 ILE CD1 C 13.290 0.400 1 66 7 7 ILE N N 119.161 0.400 1 67 8 8 PHE H H 8.358 0.020 1 68 8 8 PHE HA H 3.041 0.020 1 69 8 8 PHE HB2 H 2.889 0.020 2 70 8 8 PHE HB3 H 2.901 0.020 2 71 8 8 PHE C C 176.900 0.400 1 72 8 8 PHE CA C 62.439 0.400 1 73 8 8 PHE CB C 37.981 0.400 1 74 8 8 PHE N N 120.661 0.400 1 75 9 9 LYS H H 8.001 0.020 1 76 9 9 LYS HA H 3.898 0.020 1 77 9 9 LYS HB2 H 1.837 0.020 2 78 9 9 LYS HB3 H 1.837 0.020 2 79 9 9 LYS HG2 H 1.778 0.020 2 80 9 9 LYS HG3 H 1.538 0.020 2 81 9 9 LYS HD2 H 1.640 0.020 2 82 9 9 LYS HD3 H 1.640 0.020 2 83 9 9 LYS HE2 H 2.903 0.020 2 84 9 9 LYS HE3 H 2.903 0.020 2 85 9 9 LYS C C 178.400 0.400 1 86 9 9 LYS CA C 59.530 0.400 1 87 9 9 LYS CB C 32.620 0.400 1 88 9 9 LYS CG C 26.260 0.400 1 89 9 9 LYS CD C 29.440 0.400 1 90 9 9 LYS CE C 42.180 0.400 1 91 9 9 LYS N N 115.135 0.400 1 92 10 10 ARG H H 7.498 0.020 1 93 10 10 ARG HA H 4.012 0.020 1 94 10 10 ARG HB2 H 1.902 0.020 2 95 10 10 ARG HB3 H 1.796 0.020 2 96 10 10 ARG HG2 H 1.539 0.020 2 97 10 10 ARG HG3 H 1.539 0.020 2 98 10 10 ARG HD2 H 3.092 0.020 2 99 10 10 ARG HD3 H 3.145 0.020 2 100 10 10 ARG C C 178.300 0.400 1 101 10 10 ARG CA C 57.040 0.400 1 102 10 10 ARG CB C 29.040 0.400 1 103 10 10 ARG CG C 26.730 0.400 1 104 10 10 ARG CD C 42.210 0.400 1 105 10 10 ARG N N 117.585 0.400 1 106 11 11 PHE H H 7.784 0.020 1 107 11 11 PHE HA H 4.294 0.020 1 108 11 11 PHE HB2 H 2.477 0.020 2 109 11 11 PHE HB3 H 2.866 0.020 2 110 11 11 PHE HD1 H 6.912 0.020 3 111 11 11 PHE HD2 H 6.912 0.020 3 112 11 11 PHE HE1 H 6.822 0.020 3 113 11 11 PHE HE2 H 6.822 0.020 3 114 11 11 PHE C C 177.300 0.400 1 115 11 11 PHE CA C 57.980 0.400 1 116 11 11 PHE CB C 39.030 0.400 1 117 11 11 PHE N N 118.447 0.400 1 118 12 12 ASP H H 7.609 0.020 . 119 12 12 ASP HA H 4.450 0.020 . 120 12 12 ASP HB2 H 2.490 0.020 . 121 12 12 ASP HB3 H 1.550 0.020 . 122 12 12 ASP C C 176.700 0.400 . 123 12 12 ASP CA C 52.280 0.400 . 124 12 12 ASP CB C 38.950 0.400 . 125 12 12 ASP N N 118.235 0.400 . 126 13 13 THR H H 7.949 0.020 1 127 13 13 THR HA H 3.898 0.020 1 128 13 13 THR HB H 4.134 0.020 1 129 13 13 THR HG2 H 1.276 0.020 1 130 13 13 THR C C 179.300 0.400 1 131 13 13 THR CA C 65.420 0.400 1 132 13 13 THR CB C 68.870 0.400 1 133 13 13 THR CG2 C 22.480 0.400 1 134 13 13 THR N N 119.061 0.400 1 135 14 14 ASN H H 8.104 0.020 1 136 14 14 ASN HA H 4.790 0.020 1 137 14 14 ASN HB2 H 3.310 0.020 2 138 14 14 ASN HB3 H 2.893 0.020 2 139 14 14 ASN HD21 H 8.010 0.020 2 140 14 14 ASN HD22 H 6.501 0.020 2 141 14 14 ASN C C 176.700 0.400 1 142 14 14 ASN CA C 52.020 0.400 1 143 14 14 ASN CB C 37.280 0.400 1 144 14 14 ASN N N 115.648 0.400 1 145 14 14 ASN ND2 N 112.551 0.400 1 146 15 15 GLY H H 7.714 0.020 1 147 15 15 GLY HA2 H 3.831 0.020 2 148 15 15 GLY HA3 H 3.831 0.020 2 149 15 15 GLY C C 174.900 0.400 1 150 15 15 GLY CA C 47.490 0.400 1 151 15 15 GLY N N 109.565 0.400 1 152 16 16 ASP H H 8.052 0.020 1 153 16 16 ASP HA H 4.469 0.020 1 154 16 16 ASP HB2 H 2.999 0.020 2 155 16 16 ASP HB3 H 2.372 0.020 2 156 16 16 ASP C C 177.500 0.400 1 157 16 16 ASP CA C 53.488 0.400 1 158 16 16 ASP CB C 40.244 0.400 1 159 16 16 ASP N N 119.354 0.400 1 160 17 17 GLY H H 10.468 0.020 1 161 17 17 GLY HA2 H 4.197 0.020 2 162 17 17 GLY HA3 H 3.606 0.020 2 163 17 17 GLY C C 172.800 0.400 1 164 17 17 GLY CA C 45.670 0.400 1 165 17 17 GLY N N 112.838 0.400 1 166 18 18 LYS H H 7.863 0.020 1 167 18 18 LYS HA H 5.145 0.020 1 168 18 18 LYS HB2 H 1.530 0.020 2 169 18 18 LYS HB3 H 1.475 0.020 2 170 18 18 LYS HG2 H 1.094 0.020 2 171 18 18 LYS HG3 H 0.967 0.020 2 172 18 18 LYS HD2 H 0.860 0.020 2 173 18 18 LYS HD3 H 1.172 0.020 2 174 18 18 LYS HE2 H 2.079 0.020 2 175 18 18 LYS HE3 H 2.386 0.020 2 176 18 18 LYS C C 174.700 0.400 1 177 18 18 LYS CA C 54.030 0.400 1 178 18 18 LYS CB C 36.440 0.400 1 179 18 18 LYS CG C 23.920 0.400 1 180 18 18 LYS CD C 28.920 0.400 1 181 18 18 LYS CE C 41.840 0.400 1 182 18 18 LYS N N 117.098 0.400 1 183 19 19 ILE H H 9.951 0.020 1 184 19 19 ILE HA H 5.014 0.020 1 185 19 19 ILE HB H 1.910 0.020 1 186 19 19 ILE HG12 H 1.010 0.020 2 187 19 19 ILE HG13 H 0.240 0.020 2 188 19 19 ILE HG2 H 0.956 0.020 1 189 19 19 ILE HD1 H 0.187 0.020 1 190 19 19 ILE C C 176.000 0.400 1 191 19 19 ILE CA C 60.079 0.400 1 192 19 19 ILE CB C 38.945 0.400 1 193 19 19 ILE CG1 C 27.020 0.400 1 194 19 19 ILE CG2 C 18.110 0.400 1 195 19 19 ILE CD1 C 14.980 0.400 1 196 19 19 ILE N N 125.981 0.400 1 197 20 20 SER H H 9.318 0.020 1 198 20 20 SER HA H 4.721 0.020 1 199 20 20 SER HB2 H 4.409 0.020 2 200 20 20 SER HB3 H 4.134 0.020 2 201 20 20 SER C C 174.400 0.400 1 202 20 20 SER CA C 56.250 0.400 1 203 20 20 SER CB C 66.496 0.400 1 204 20 20 SER N N 124.766 0.400 1 205 21 21 LEU H H 9.078 0.020 1 206 21 21 LEU HA H 4.091 0.020 1 207 21 21 LEU HB2 H 1.755 0.020 2 208 21 21 LEU HB3 H 1.588 0.020 2 209 21 21 LEU HG H 1.448 0.020 1 210 21 21 LEU HD1 H 0.859 0.020 2 211 21 21 LEU HD2 H 0.824 0.020 2 212 21 21 LEU C C 180.700 0.400 1 213 21 21 LEU CA C 58.744 0.400 1 214 21 21 LEU CB C 41.193 0.400 1 215 21 21 LEU CG C 27.250 0.400 1 216 21 21 LEU CD1 C 25.580 0.400 2 217 21 21 LEU CD2 C 23.260 0.400 2 218 21 21 LEU N N 122.159 0.400 1 219 22 22 SER H H 8.701 0.020 1 220 22 22 SER HA H 4.076 0.020 1 221 22 22 SER HB2 H 3.859 0.020 2 222 22 22 SER HB3 H 3.859 0.020 2 223 22 22 SER C C 176.700 0.400 1 224 22 22 SER CA C 61.960 0.400 1 225 22 22 SER CB C 62.000 0.400 1 226 22 22 SER N N 117.422 0.400 1 227 23 23 GLU H H 7.628 0.020 1 228 23 23 GLU HA H 4.212 0.020 1 229 23 23 GLU HB2 H 2.412 0.020 2 230 23 23 GLU HB3 H 2.412 0.020 2 231 23 23 GLU HG2 H 2.420 0.020 2 232 23 23 GLU HG3 H 2.610 0.020 2 233 23 23 GLU C C 180.600 0.400 1 234 23 23 GLU CA C 58.588 0.400 1 235 23 23 GLU CB C 29.286 0.400 1 236 23 23 GLU CG C 36.420 0.400 1 237 23 23 GLU N N 123.261 0.400 1 238 24 24 LEU H H 9.045 0.020 1 239 24 24 LEU HA H 3.852 0.020 1 240 24 24 LEU HB2 H 1.944 0.020 2 241 24 24 LEU HB3 H 1.356 0.020 2 242 24 24 LEU HG H 1.590 0.020 1 243 24 24 LEU HD1 H 0.772 0.020 2 244 24 24 LEU HD2 H 0.783 0.020 2 245 24 24 LEU C C 177.700 0.400 1 246 24 24 LEU CA C 58.087 0.400 1 247 24 24 LEU CB C 41.797 0.400 1 248 24 24 LEU CG C 26.340 0.400 1 249 24 24 LEU CD1 C 26.600 0.400 2 250 24 24 LEU CD2 C 21.810 0.400 2 251 24 24 LEU N N 123.396 0.400 1 252 25 25 THR H H 8.348 0.020 1 253 25 25 THR HA H 3.677 0.020 1 254 25 25 THR HB H 4.404 0.020 1 255 25 25 THR HG2 H 1.154 0.020 1 256 25 25 THR C C 175.900 0.400 1 257 25 25 THR CA C 67.430 0.400 1 258 25 25 THR CB C 68.560 0.400 1 259 25 25 THR CG2 C 20.580 0.400 1 260 25 25 THR N N 115.198 0.400 1 261 26 26 ASP H H 7.862 0.020 1 262 26 26 ASP HA H 4.286 0.020 1 263 26 26 ASP HB2 H 2.634 0.020 2 264 26 26 ASP HB3 H 2.634 0.020 2 265 26 26 ASP C C 178.500 0.400 1 266 26 26 ASP CA C 57.481 0.400 1 267 26 26 ASP CB C 40.600 0.400 1 268 26 26 ASP N N 120.994 0.400 1 269 27 27 ALA H H 7.737 0.020 1 270 27 27 ALA HA H 3.883 0.020 1 271 27 27 ALA HB H 0.545 0.020 1 272 27 27 ALA C C 179.900 0.400 1 273 27 27 ALA CA C 55.234 0.400 1 274 27 27 ALA CB C 17.299 0.400 1 275 27 27 ALA N N 122.010 0.400 1 276 28 28 LEU H H 8.384 0.020 1 277 28 28 LEU HA H 4.004 0.020 1 278 28 28 LEU HB2 H 1.800 0.020 2 279 28 28 LEU HB3 H 1.518 0.020 2 280 28 28 LEU HG H 1.890 0.020 1 281 28 28 LEU HD1 H 0.896 0.020 2 282 28 28 LEU HD2 H 0.856 0.020 2 283 28 28 LEU C C 178.400 0.400 1 284 28 28 LEU CA C 57.640 0.400 1 285 28 28 LEU CB C 40.150 0.400 1 286 28 28 LEU CG C 27.820 0.400 1 287 28 28 LEU CD1 C 26.080 0.400 2 288 28 28 LEU CD2 C 21.730 0.400 2 289 28 28 LEU N N 116.600 0.400 1 290 29 29 ARG H H 8.116 0.020 1 291 29 29 ARG HA H 4.231 0.020 1 292 29 29 ARG HB2 H 1.955 0.020 2 293 29 29 ARG HB3 H 1.955 0.020 2 294 29 29 ARG HG2 H 1.768 0.020 2 295 29 29 ARG HG3 H 1.618 0.020 2 296 29 29 ARG HD2 H 3.192 0.020 2 297 29 29 ARG HD3 H 3.192 0.020 2 298 29 29 ARG C C 179.300 0.400 1 299 29 29 ARG CA C 59.365 0.400 1 300 29 29 ARG CB C 29.628 0.400 1 301 29 29 ARG CG C 28.160 0.400 1 302 29 29 ARG CD C 43.460 0.400 1 303 29 29 ARG N N 120.210 0.400 1 304 30 30 THR H H 7.664 0.020 1 305 30 30 THR HA H 4.009 0.020 1 306 30 30 THR HB H 4.404 0.020 1 307 30 30 THR HG2 H 1.186 0.020 1 308 30 30 THR C C 175.500 0.400 1 309 30 30 THR CA C 65.430 0.400 1 310 30 30 THR CB C 68.750 0.400 1 311 30 30 THR CG2 C 21.730 0.400 1 312 30 30 THR N N 114.985 0.400 1 313 31 31 LEU H H 7.528 0.020 1 314 31 31 LEU HA H 4.233 0.020 1 315 31 31 LEU HB2 H 1.843 0.020 2 316 31 31 LEU HB3 H 1.712 0.020 2 317 31 31 LEU HG H 1.797 0.020 1 318 31 31 LEU HD1 H 0.926 0.020 2 319 31 31 LEU HD2 H 0.830 0.020 2 320 31 31 LEU C C 175.500 0.400 1 321 31 31 LEU CA C 55.839 0.400 1 322 31 31 LEU CB C 42.456 0.400 1 323 31 31 LEU CG C 27.040 0.400 1 324 31 31 LEU CD1 C 25.610 0.400 2 325 31 31 LEU CD2 C 23.520 0.400 2 326 31 31 LEU N N 120.086 0.400 1 327 32 32 GLY H H 7.691 0.020 1 328 32 32 GLY HA2 H 4.197 0.020 2 329 32 32 GLY HA3 H 3.810 0.020 2 330 32 32 GLY C C 173.400 0.400 1 331 32 32 GLY CA C 45.490 0.400 1 332 32 32 GLY N N 106.606 0.400 1 333 33 33 SER H H 8.228 0.020 1 334 33 33 SER HA H 4.525 0.020 1 335 33 33 SER HB2 H 3.819 0.020 2 336 33 33 SER HB3 H 3.819 0.020 2 337 33 33 SER C C 174.900 0.400 1 338 33 33 SER CA C 58.240 0.400 1 339 33 33 SER CB C 63.330 0.400 1 340 33 33 SER N N 115.872 0.400 1 341 34 34 THR H H 8.307 0.020 1 342 34 34 THR HA H 4.380 0.020 1 343 34 34 THR HB H 4.060 0.020 1 344 34 34 THR HG2 H 1.130 0.020 1 345 34 34 THR C C 174.200 0.400 1 346 34 34 THR CA C 61.680 0.400 1 347 34 34 THR CB C 69.830 0.400 1 348 34 34 THR CG2 C 21.280 0.400 1 349 34 34 THR N N 117.854 0.400 1 350 35 35 SER H H 8.526 0.020 1 351 35 35 SER HA H 4.569 0.020 1 352 35 35 SER HB2 H 4.123 0.020 2 353 35 35 SER HB3 H 3.935 0.020 2 354 35 35 SER C C 174.900 0.400 1 355 35 35 SER CA C 57.421 0.400 1 356 35 35 SER CB C 64.641 0.400 1 357 35 35 SER N N 119.986 0.400 1 358 36 36 ALA H H 8.950 0.020 1 359 36 36 ALA HA H 4.040 0.020 1 360 36 36 ALA HB H 1.434 0.020 1 361 36 36 ALA C C 180.000 0.400 1 362 36 36 ALA CA C 55.465 0.400 1 363 36 36 ALA CB C 18.156 0.400 1 364 36 36 ALA N N 127.422 0.400 1 365 37 37 ASP H H 8.376 0.020 1 366 37 37 ASP HA H 4.333 0.020 1 367 37 37 ASP HB2 H 2.580 0.020 2 368 37 37 ASP HB3 H 2.580 0.020 2 369 37 37 ASP C C 178.400 0.400 1 370 37 37 ASP CA C 56.880 0.400 1 371 37 37 ASP CB C 40.410 0.400 1 372 37 37 ASP N N 116.608 0.400 1 373 38 38 GLU H H 7.638 0.020 1 374 38 38 GLU HA H 4.117 0.020 1 375 38 38 GLU HB2 H 2.115 0.020 2 376 38 38 GLU HB3 H 2.039 0.020 2 377 38 38 GLU HG2 H 2.260 0.020 2 378 38 38 GLU HG3 H 2.260 0.020 2 379 38 38 GLU C C 178.700 0.400 1 380 38 38 GLU CA C 58.634 0.400 1 381 38 38 GLU CB C 29.659 0.400 1 382 38 38 GLU CG C 36.400 0.400 1 383 38 38 GLU N N 120.991 0.400 1 384 39 39 VAL H H 7.871 0.020 1 385 39 39 VAL HA H 3.418 0.020 1 386 39 39 VAL HB H 2.075 0.020 1 387 39 39 VAL HG1 H 1.021 0.020 2 388 39 39 VAL HG2 H 0.894 0.020 2 389 39 39 VAL C C 177.400 0.400 1 390 39 39 VAL CA C 66.701 0.400 1 391 39 39 VAL CB C 31.362 0.400 1 392 39 39 VAL CG1 C 21.670 0.400 2 393 39 39 VAL CG2 C 22.800 0.400 2 394 39 39 VAL N N 120.057 0.400 1 395 40 40 GLN H H 7.952 0.020 1 396 40 40 GLN HA H 3.778 0.020 1 397 40 40 GLN HB2 H 2.110 0.020 2 398 40 40 GLN HB3 H 2.110 0.020 2 399 40 40 GLN HG2 H 2.347 0.020 2 400 40 40 GLN HG3 H 2.434 0.020 2 401 40 40 GLN HE21 H 6.794 0.020 2 402 40 40 GLN HE22 H 7.339 0.020 2 403 40 40 GLN C C 178.600 0.400 1 404 40 40 GLN CA C 59.290 0.400 1 405 40 40 GLN CB C 27.950 0.400 1 406 40 40 GLN CG C 34.180 0.400 1 407 40 40 GLN N N 118.130 0.400 1 408 40 40 GLN NE2 N 111.509 0.400 1 409 41 41 ARG H H 7.799 0.020 1 410 41 41 ARG HA H 3.986 0.020 1 411 41 41 ARG HB2 H 1.889 0.020 2 412 41 41 ARG HB3 H 1.889 0.020 2 413 41 41 ARG HG2 H 1.530 0.020 2 414 41 41 ARG HG3 H 1.730 0.020 2 415 41 41 ARG HD2 H 3.170 0.020 2 416 41 41 ARG HD3 H 3.170 0.020 2 417 41 41 ARG C C 177.500 0.400 1 418 41 41 ARG CA C 59.408 0.400 1 419 41 41 ARG CB C 29.912 0.400 1 420 41 41 ARG CG C 27.410 0.400 1 421 41 41 ARG CD C 43.220 0.400 1 422 41 41 ARG N N 120.136 0.400 1 423 42 42 MET H H 7.996 0.020 1 424 42 42 MET HA H 4.030 0.020 1 425 42 42 MET HB2 H 2.150 0.020 2 426 42 42 MET HB3 H 1.860 0.020 2 427 42 42 MET HG2 H 2.540 0.020 2 428 42 42 MET HG3 H 2.340 0.020 2 429 42 42 MET HE H 1.990 0.020 1 430 42 42 MET C C 178.100 0.400 1 431 42 42 MET CA C 59.062 0.400 1 432 42 42 MET CB C 32.733 0.400 1 433 42 42 MET CG C 32.400 0.400 1 434 42 42 MET CE C 17.000 0.400 1 435 42 42 MET N N 119.405 0.400 1 436 43 43 MET H H 8.478 0.020 1 437 43 43 MET HA H 3.920 0.020 1 438 43 43 MET HB2 H 2.150 0.020 2 439 43 43 MET HB3 H 1.763 0.020 2 440 43 43 MET HG2 H 2.364 0.020 2 441 43 43 MET HG3 H 2.578 0.020 2 442 43 43 MET HE H 1.780 0.020 1 443 43 43 MET C C 176.900 0.400 1 444 43 43 MET CA C 58.401 0.400 1 445 43 43 MET CB C 31.401 0.400 1 446 43 43 MET CG C 32.180 0.400 1 447 43 43 MET CE C 17.700 0.400 1 448 43 43 MET N N 118.361 0.400 1 449 44 44 ALA H H 7.635 0.020 1 450 44 44 ALA HA H 4.094 0.020 1 451 44 44 ALA HB H 1.436 0.020 1 452 44 44 ALA C C 179.500 0.400 1 453 44 44 ALA CA C 54.301 0.400 1 454 44 44 ALA CB C 18.070 0.400 1 455 44 44 ALA N N 117.691 0.400 1 456 45 45 GLU H H 7.543 0.020 1 457 45 45 GLU HA H 4.040 0.020 1 458 45 45 GLU HB2 H 2.092 0.020 2 459 45 45 GLU HB3 H 2.092 0.020 2 460 45 45 GLU HG2 H 2.420 0.020 2 461 45 45 GLU HG3 H 2.260 0.020 2 462 45 45 GLU C C 177.700 0.400 1 463 45 45 GLU CA C 58.190 0.400 1 464 45 45 GLU CB C 30.330 0.400 1 465 45 45 GLU CG C 36.420 0.400 1 466 45 45 GLU N N 115.811 0.400 1 467 46 46 ILE H H 7.728 0.020 1 468 46 46 ILE HA H 3.824 0.020 1 469 46 46 ILE HB H 1.410 0.020 1 470 46 46 ILE HG12 H 1.448 0.020 2 471 46 46 ILE HG13 H -0.123 0.020 2 472 46 46 ILE HG2 H 0.855 0.020 1 473 46 46 ILE HD1 H 0.142 0.020 1 474 46 46 ILE C C 177.300 0.400 1 475 46 46 ILE CA C 63.110 0.400 1 476 46 46 ILE CB C 38.830 0.400 1 477 46 46 ILE CG1 C 27.150 0.400 1 478 46 46 ILE CG2 C 19.820 0.400 1 479 46 46 ILE CD1 C 13.550 0.400 1 480 46 46 ILE N N 116.705 0.400 1 481 47 47 ASP H H 8.232 0.020 . 482 47 47 ASP HA H 4.617 0.020 . 483 47 47 ASP HB2 H 2.861 0.020 . 484 47 47 ASP HB3 H 2.347 0.020 . 485 47 47 ASP C C 176.900 0.400 . 486 47 47 ASP CA C 53.220 0.400 . 487 47 47 ASP CB C 39.360 0.400 . 488 47 47 ASP N N 118.449 0.400 . 489 48 48 THR H H 8.349 0.020 1 490 48 48 THR HA H 4.005 0.020 1 491 48 48 THR HB H 4.291 0.020 1 492 48 48 THR HG2 H 1.299 0.020 1 493 48 48 THR C C 176.900 0.400 1 494 48 48 THR CA C 64.851 0.400 1 495 48 48 THR CB C 68.958 0.400 1 496 48 48 THR CG2 C 22.560 0.400 1 497 48 48 THR N N 120.549 0.400 1 498 49 49 ASP H H 8.362 0.020 1 499 49 49 ASP HA H 4.683 0.020 1 500 49 49 ASP HB2 H 3.087 0.020 2 501 49 49 ASP HB3 H 2.720 0.020 2 502 49 49 ASP C C 178.100 0.400 1 503 49 49 ASP CA C 53.410 0.400 1 504 49 49 ASP CB C 39.740 0.400 1 505 49 49 ASP N N 118.170 0.400 1 506 50 50 GLY H H 7.720 0.020 1 507 50 50 GLY HA2 H 3.890 0.020 2 508 50 50 GLY HA3 H 3.770 0.020 2 509 50 50 GLY C C 175.200 0.400 1 510 50 50 GLY CA C 47.360 0.400 1 511 50 50 GLY N N 109.756 0.400 1 512 51 51 ASP H H 8.531 0.020 1 513 51 51 ASP HA H 4.456 0.020 1 514 51 51 ASP HB2 H 3.092 0.020 2 515 51 51 ASP HB3 H 2.580 0.020 2 516 51 51 ASP C C 176.900 0.400 1 517 51 51 ASP CA C 54.210 0.400 1 518 51 51 ASP CB C 40.475 0.400 1 519 51 51 ASP N N 121.255 0.400 1 520 52 52 GLY H H 10.308 0.020 1 521 52 52 GLY HA2 H 3.870 0.020 2 522 52 52 GLY HA3 H 3.241 0.020 2 523 52 52 GLY C C 176.800 0.400 1 524 52 52 GLY CA C 45.120 0.400 1 525 52 52 GLY N N 112.927 0.400 1 526 53 53 PHE H H 8.063 0.020 1 527 53 53 PHE HA H 4.925 0.020 1 528 53 53 PHE HB2 H 2.926 0.020 2 529 53 53 PHE HB3 H 2.568 0.020 2 530 53 53 PHE HD1 H 6.837 0.020 3 531 53 53 PHE HD2 H 6.837 0.020 3 532 53 53 PHE HE1 H 7.294 0.020 3 533 53 53 PHE HE2 H 7.294 0.020 3 534 53 53 PHE C C 174.700 0.400 1 535 53 53 PHE CA C 55.801 0.400 1 536 53 53 PHE CB C 44.210 0.400 1 537 53 53 PHE N N 116.288 0.400 1 538 54 54 ILE H H 9.461 0.020 1 539 54 54 ILE HA H 5.019 0.020 1 540 54 54 ILE HB H 2.053 0.020 1 541 54 54 ILE HG12 H 1.648 0.020 2 542 54 54 ILE HG13 H 0.794 0.020 2 543 54 54 ILE HG2 H 1.232 0.020 1 544 54 54 ILE HD1 H 0.829 0.020 1 545 54 54 ILE C C 176.300 0.400 1 546 54 54 ILE CA C 60.049 0.400 1 547 54 54 ILE CB C 39.996 0.400 1 548 54 54 ILE CG1 C 26.990 0.400 1 549 54 54 ILE CG2 C 18.650 0.400 1 550 54 54 ILE CD1 C 15.680 0.400 1 551 54 54 ILE N N 124.587 0.400 1 552 55 55 ASP H H 9.402 0.020 1 553 55 55 ASP HA H 5.266 0.020 1 554 55 55 ASP HB2 H 2.622 0.020 2 555 55 55 ASP HB3 H 3.370 0.020 2 556 55 55 ASP C C 175.900 0.400 1 557 55 55 ASP CA C 52.334 0.400 1 558 55 55 ASP CB C 41.455 0.400 1 559 55 55 ASP N N 129.006 0.400 1 560 56 56 PHE H H 8.834 0.020 1 561 56 56 PHE HA H 3.633 0.020 1 562 56 56 PHE HB2 H 2.345 0.020 2 563 56 56 PHE HB3 H 2.592 0.020 2 564 56 56 PHE HD1 H 6.475 0.020 3 565 56 56 PHE HD2 H 6.475 0.020 3 566 56 56 PHE HE1 H 7.091 0.020 3 567 56 56 PHE HE2 H 7.091 0.020 3 568 56 56 PHE C C 176.800 0.400 1 569 56 56 PHE CA C 61.801 0.400 1 570 56 56 PHE CB C 38.950 0.400 1 571 56 56 PHE N N 118.771 0.400 1 572 57 57 ASN H H 8.090 0.020 1 573 57 57 ASN HA H 4.248 0.020 1 574 57 57 ASN HB2 H 2.899 0.020 2 575 57 57 ASN HB3 H 2.730 0.020 2 576 57 57 ASN HD21 H 7.825 0.020 2 577 57 57 ASN HD22 H 6.945 0.020 2 578 57 57 ASN C C 179.300 0.400 1 579 57 57 ASN CA C 56.520 0.400 1 580 57 57 ASN CB C 37.990 0.400 1 581 57 57 ASN N N 116.474 0.400 1 582 57 57 ASN ND2 N 113.629 0.400 1 583 58 58 GLU H H 9.019 0.020 1 584 58 58 GLU HA H 4.139 0.020 1 585 58 58 GLU HB2 H 2.571 0.020 2 586 58 58 GLU HB3 H 2.296 0.020 2 587 58 58 GLU HG2 H 2.581 0.020 2 588 58 58 GLU HG3 H 2.873 0.020 2 589 58 58 GLU C C 180.100 0.400 1 590 58 58 GLU CA C 58.899 0.400 1 591 58 58 GLU CB C 29.524 0.400 1 592 58 58 GLU CG C 36.680 0.400 1 593 58 58 GLU N N 123.196 0.400 1 594 59 59 PHE H H 8.889 0.020 1 595 59 59 PHE HA H 4.092 0.020 1 596 59 59 PHE HB2 H 3.281 0.020 2 597 59 59 PHE HB3 H 3.281 0.020 2 598 59 59 PHE HD1 H 6.962 0.020 3 599 59 59 PHE HD2 H 6.962 0.020 3 600 59 59 PHE HE1 H 7.005 0.020 3 601 59 59 PHE HE2 H 7.005 0.020 3 602 59 59 PHE C C 177.200 0.400 1 603 59 59 PHE CA C 62.297 0.400 1 604 59 59 PHE CB C 39.977 0.400 1 605 59 59 PHE N N 122.602 0.400 1 606 60 60 ILE H H 8.605 0.020 1 607 60 60 ILE HA H 3.545 0.020 1 608 60 60 ILE HB H 1.685 0.020 1 609 60 60 ILE HG12 H 0.910 0.020 2 610 60 60 ILE HG13 H 1.060 0.020 2 611 60 60 ILE HG2 H 0.664 0.020 1 612 60 60 ILE HD1 H 0.495 0.020 1 613 60 60 ILE C C 178.200 0.400 1 614 60 60 ILE CA C 64.278 0.400 1 615 60 60 ILE CB C 37.122 0.400 1 616 60 60 ILE CG1 C 27.380 0.400 1 617 60 60 ILE CG2 C 17.770 0.400 1 618 60 60 ILE CD1 C 12.350 0.400 1 619 60 60 ILE N N 120.091 0.400 1 620 61 61 SER H H 7.790 0.020 1 621 61 61 SER HA H 4.129 0.020 1 622 61 61 SER HB2 H 3.990 0.020 2 623 61 61 SER HB3 H 3.926 0.020 2 624 61 61 SER C C 177.400 0.400 1 625 61 61 SER CA C 61.870 0.400 1 626 61 61 SER CB C 62.780 0.400 1 627 61 61 SER N N 115.049 0.400 1 628 62 62 PHE H H 7.819 0.020 1 629 62 62 PHE HA H 4.255 0.020 1 630 62 62 PHE HB2 H 3.104 0.020 2 631 62 62 PHE HB3 H 3.292 0.020 2 632 62 62 PHE HD1 H 6.542 0.020 3 633 62 62 PHE HD2 H 6.542 0.020 3 634 62 62 PHE HE1 H 7.164 0.020 3 635 62 62 PHE HE2 H 7.164 0.020 3 636 62 62 PHE C C 178.200 0.400 1 637 62 62 PHE CA C 61.543 0.400 1 638 62 62 PHE CB C 39.501 0.400 1 639 62 62 PHE N N 122.142 0.400 1 640 63 63 CYS H H 8.442 0.020 1 641 63 63 CYS HA H 3.527 0.020 1 642 63 63 CYS HB2 H 2.781 0.020 2 643 63 63 CYS HB3 H 2.527 0.020 2 644 63 63 CYS C C 177.500 0.400 1 645 63 63 CYS CA C 64.078 0.400 1 646 63 63 CYS CB C 26.873 0.400 1 647 63 63 CYS N N 119.526 0.400 1 648 64 64 ASN H H 8.254 0.020 1 649 64 64 ASN HA H 4.272 0.020 1 650 64 64 ASN HB2 H 2.751 0.020 2 651 64 64 ASN HB3 H 2.686 0.020 2 652 64 64 ASN HD21 H 7.471 0.020 2 653 64 64 ASN HD22 H 6.763 0.020 2 654 64 64 ASN C C 176.500 0.400 1 655 64 64 ASN CA C 55.160 0.400 1 656 64 64 ASN CB C 38.040 0.400 1 657 64 64 ASN N N 116.918 0.400 1 658 64 64 ASN ND2 N 111.480 0.400 1 659 65 65 ALA H H 7.191 0.020 1 660 65 65 ALA HA H 4.252 0.020 1 661 65 65 ALA HB H 1.334 0.020 1 662 65 65 ALA C C 176.700 0.400 1 663 65 65 ALA CA C 52.682 0.400 1 664 65 65 ALA CB C 19.639 0.400 1 665 65 65 ALA N N 119.440 0.400 1 666 66 66 ASN H H 7.201 0.020 1 667 66 66 ASN HA H 4.950 0.020 1 668 66 66 ASN HB2 H 1.860 0.020 2 669 66 66 ASN HB3 H 2.220 0.020 2 670 66 66 ASN HD21 H 7.063 0.020 2 671 66 66 ASN HD22 H 6.616 0.020 2 672 66 66 ASN CA C 51.240 0.400 1 673 66 66 ASN CB C 39.910 0.400 1 674 66 66 ASN N N 116.396 0.400 1 675 66 66 ASN ND2 N 119.390 0.400 1 676 67 67 PRO HA H 4.301 0.020 1 677 67 67 PRO HB2 H 1.912 0.020 2 678 67 67 PRO HB3 H 2.243 0.020 2 679 67 67 PRO HG2 H 1.950 0.020 2 680 67 67 PRO HG3 H 1.950 0.020 2 681 67 67 PRO HD2 H 3.530 0.020 2 682 67 67 PRO HD3 H 3.280 0.020 2 683 67 67 PRO C C 179.100 0.400 1 684 67 67 PRO CA C 64.930 0.400 1 685 67 67 PRO CB C 31.400 0.400 1 686 67 67 PRO CG C 27.300 0.400 1 687 67 67 PRO CD C 50.300 0.400 1 688 68 68 GLY H H 8.606 0.020 1 689 68 68 GLY HA2 H 3.780 0.020 2 690 68 68 GLY HA3 H 3.780 0.020 2 691 68 68 GLY C C 175.800 0.400 1 692 68 68 GLY CA C 46.930 0.400 1 693 68 68 GLY N N 108.597 0.400 1 694 69 69 LEU H H 7.491 0.020 1 695 69 69 LEU HA H 4.306 0.020 1 696 69 69 LEU HB2 H 1.685 0.020 2 697 69 69 LEU HB3 H 1.685 0.020 2 698 69 69 LEU HG H 1.645 0.020 1 699 69 69 LEU HD1 H 0.947 0.020 2 700 69 69 LEU HD2 H 0.975 0.020 2 701 69 69 LEU C C 179.000 0.400 1 702 69 69 LEU CA C 57.490 0.400 1 703 69 69 LEU CB C 42.223 0.400 1 704 69 69 LEU CG C 27.330 0.400 1 705 69 69 LEU CD1 C 25.400 0.400 2 706 69 69 LEU CD2 C 23.920 0.400 2 707 69 69 LEU N N 122.778 0.400 1 708 70 70 MET H H 7.879 0.020 1 709 70 70 MET HA H 4.482 0.020 1 710 70 70 MET HB2 H 2.040 0.020 2 711 70 70 MET HB3 H 2.040 0.020 2 712 70 70 MET HG2 H 2.680 0.020 2 713 70 70 MET HG3 H 2.480 0.020 2 714 70 70 MET HE H 1.970 0.020 1 715 70 70 MET C C 177.300 0.400 1 716 70 70 MET CA C 56.130 0.400 1 717 70 70 MET CB C 30.750 0.400 1 718 70 70 MET CG C 32.440 0.400 1 719 70 70 MET CE C 17.000 0.400 1 720 70 70 MET N N 114.757 0.400 1 721 71 71 LYS H H 7.707 0.020 1 722 71 71 LYS HA H 4.064 0.020 1 723 71 71 LYS HB2 H 1.902 0.020 2 724 71 71 LYS HB3 H 1.902 0.020 2 725 71 71 LYS HG2 H 1.527 0.020 2 726 71 71 LYS HG3 H 1.433 0.020 2 727 71 71 LYS HD2 H 1.672 0.020 2 728 71 71 LYS HD3 H 1.672 0.020 2 729 71 71 LYS HE2 H 2.898 0.020 2 730 71 71 LYS HE3 H 2.986 0.020 2 731 71 71 LYS C C 178.400 0.400 1 732 71 71 LYS CA C 59.147 0.400 1 733 71 71 LYS CB C 32.267 0.400 1 734 71 71 LYS CG C 24.750 0.400 1 735 71 71 LYS CD C 29.150 0.400 1 736 71 71 LYS CE C 42.100 0.400 1 737 71 71 LYS N N 120.084 0.400 1 738 72 72 ASP H H 7.795 0.020 1 739 72 72 ASP HA H 4.609 0.020 1 740 72 72 ASP HB2 H 2.842 0.020 2 741 72 72 ASP HB3 H 2.717 0.020 2 742 72 72 ASP C C 178.900 0.400 1 743 72 72 ASP CA C 56.676 0.400 1 744 72 72 ASP CB C 40.569 0.400 1 745 72 72 ASP N N 119.428 0.400 1 746 73 73 VAL H H 8.283 0.020 1 747 73 73 VAL HA H 3.859 0.020 1 748 73 73 VAL HB H 2.347 0.020 1 749 73 73 VAL HG1 H 1.173 0.020 2 750 73 73 VAL HG2 H 1.140 0.020 2 751 73 73 VAL C C 177.000 0.400 1 752 73 73 VAL CA C 65.371 0.400 1 753 73 73 VAL CB C 32.204 0.400 1 754 73 73 VAL CG1 C 22.330 0.400 2 755 73 73 VAL CG2 C 22.330 0.400 2 756 73 73 VAL N N 120.022 0.400 1 757 74 74 ALA H H 8.132 0.020 1 758 74 74 ALA HA H 4.306 0.020 1 759 74 74 ALA HB H 1.461 0.020 1 760 74 74 ALA C C 177.900 0.400 1 761 74 74 ALA CA C 53.579 0.400 1 762 74 74 ALA CB C 18.555 0.400 1 763 74 74 ALA N N 120.764 0.400 1 764 75 75 LYS H H 7.445 0.020 1 765 75 75 LYS HA H 4.248 0.020 1 766 75 75 LYS HB2 H 1.914 0.020 2 767 75 75 LYS HB3 H 1.914 0.020 2 768 75 75 LYS HG2 H 1.644 0.020 2 769 75 75 LYS HG3 H 1.464 0.020 2 770 75 75 LYS HD2 H 1.710 0.020 2 771 75 75 LYS HD3 H 1.710 0.020 2 772 75 75 LYS HE2 H 2.997 0.020 2 773 75 75 LYS HE3 H 2.997 0.020 2 774 75 75 LYS C C 177.200 0.400 1 775 75 75 LYS CA C 57.540 0.400 1 776 75 75 LYS CB C 33.150 0.400 1 777 75 75 LYS CG C 25.110 0.400 1 778 75 75 LYS CD C 29.340 0.400 1 779 75 75 LYS CE C 42.260 0.400 1 780 75 75 LYS N N 115.779 0.400 1 781 76 76 VAL H H 7.598 0.020 1 782 76 76 VAL HA H 4.104 0.020 1 783 76 76 VAL HB H 1.913 0.020 1 784 76 76 VAL HG1 H 0.630 0.020 2 785 76 76 VAL HG2 H 0.802 0.020 2 786 76 76 VAL C C 174.800 0.400 1 787 76 76 VAL CA C 62.710 0.400 1 788 76 76 VAL CB C 33.501 0.400 1 789 76 76 VAL CG1 C 20.500 0.400 2 790 76 76 VAL CG2 C 21.300 0.400 2 791 76 76 VAL N N 116.242 0.400 1 792 77 77 PHE H H 7.863 0.020 1 793 77 77 PHE HA H 4.501 0.020 1 794 77 77 PHE HB2 H 2.894 0.020 2 795 77 77 PHE HB3 H 3.146 0.020 2 796 77 77 PHE HD1 H 7.277 0.020 3 797 77 77 PHE HD2 H 7.277 0.020 3 798 77 77 PHE HE1 H 7.151 0.020 3 799 77 77 PHE HE2 H 7.151 0.020 3 800 77 77 PHE C C 180.500 0.400 1 801 77 77 PHE CA C 58.807 0.400 1 802 77 77 PHE CB C 41.255 0.400 1 803 77 77 PHE N N 126.633 0.400 1 stop_ save_