data_5707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C and 15N resonance assignments of the birch pollen allergen Bet v 4 ; _BMRB_accession_number 5707 _BMRB_flat_file_name bmr5707.str _Entry_type original _Submission_date 2003-02-24 _Accession_date 2003-02-24 _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 Neudecker Philipp . . 2 Nerkamp Joerg . . 3 Eisenmann Anke . . 4 Lauber Thomas . . 5 Lehmann Katrin . . 6 Schweimer Kristian . . 7 Roesch Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 heteronucl_NOE 2 T1_relaxation 1 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 498 "13C chemical shifts" 344 "15N chemical shifts" 92 "coupling constants" 66 "T1 relaxation values" 64 "T2 relaxation values" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-07 original author 'original release' 2003-03-30 update author 'update the citation' stop_ _Original_release_date 2003-02-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure, Dynamics, and Hydrodynamics of the Calcium-bound Cross-reactive Birch Pollen Allergen Bet v 4 Reveal a Canonical Monomeric Two-EF-hand Assembly with a Regulatory Function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15037075 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neudecker Philipp . . 2 Nerkamp Joerg . . 3 Eisenmann Anke . . 4 Nourse Amanda . . 5 Lauber Thomas . . 6 Schweimer Kristian . . 7 Lehmann Katrin . . 8 Schwarzinger Stephan . . 9 Ferreira Fatima . . 10 Roesch Paul . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 336 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1141 _Page_last 1157 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_Bet_v_4 _Saveframe_category molecular_system _Mol_system_name 'Bet v 4' _Abbreviation_common 'Bet v 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bet v 4' $Bet_v_4 'Calcium (II) ion, 1' $CA 'Calcium (II) ion, 2' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Bet_v_4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Bet v 4' _Abbreviation_common 'Bet v 4' _Molecular_mass 9396 _Mol_thiol_state 'not present' _Details 'holo form with two Ca2+ ions' ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; ADDHPQDKAERERIFKRFDA NGDGKISAAELGEALKTLGS ITPDEVKHMMAEIDTDGDGF ISFQEFTDFGRANRGLLKDV AKIF ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ASP 4 HIS 5 PRO 6 GLN 7 ASP 8 LYS 9 ALA 10 GLU 11 ARG 12 GLU 13 ARG 14 ILE 15 PHE 16 LYS 17 ARG 18 PHE 19 ASP 20 ALA 21 ASN 22 GLY 23 ASP 24 GLY 25 LYS 26 ILE 27 SER 28 ALA 29 ALA 30 GLU 31 LEU 32 GLY 33 GLU 34 ALA 35 LEU 36 LYS 37 THR 38 LEU 39 GLY 40 SER 41 ILE 42 THR 43 PRO 44 ASP 45 GLU 46 VAL 47 LYS 48 HIS 49 MET 50 MET 51 ALA 52 GLU 53 ILE 54 ASP 55 THR 56 ASP 57 GLY 58 ASP 59 GLY 60 PHE 61 ILE 62 SER 63 PHE 64 GLN 65 GLU 66 PHE 67 THR 68 ASP 69 PHE 70 GLY 71 ARG 72 ALA 73 ASN 74 ARG 75 GLY 76 LEU 77 LEU 78 LYS 79 ASP 80 VAL 81 ALA 82 LYS 83 ILE 84 PHE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 PDB 1H4B 'Solution Structure Of The Birch Pollen Allergen Bet V 4' 100.00 84 100.00 100.00 1.42e-40 EMBL CAA60628 'BETV4 protein [Betula pendula]' 100.00 85 100.00 100.00 1.21e-40 EMBL CAA73147 'Bet v 4 [Betula pendula]' 100.00 85 98.81 98.81 4.61e-40 SWISS-PROT Q39419 'Polcalcin Bet v 4 (Calcium-binding pollen allergen Bet v 4)' 100.00 85 100.00 100.00 1.21e-40 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 15:27:54 2011 ; 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 $Bet_v_4 'White birch' 3505 Eukaryota Viridiplantae Betula verrucosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Bet_v_4 'recombinant technology' 'E. coli' Escherichia coli BL21/DE3 plasmid pMW175 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 $Bet_v_4 1.5 mM '[U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bet_v_4 1.5 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NDEE _Saveframe_category software _Name NDEE _Version . loop_ _Task 'spectral analysis' stop_ _Details 'SpinUp Inc., Dortmund, Germany' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'spectral analysis' stop_ _Details 'Bruce A. Johnson, Merck and Co., Whitehouse Station, NJ' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_1H,15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,15N HSQC' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D_1H,15N-TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N-TOCSY-HSQC' _Sample_label . save_ save_3D_1H,15N-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N-NOESY-HSQC' _Sample_label . save_ save_3D_1H,15N/1H,15N-HMQC-NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N/1H,15N-HMQC-NOESY-HSQC' _Sample_label . save_ save_1H,13C_CTHSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,13C CTHSQC' _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_long-range_H(N)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'long-range H(N)CO' _Sample_label . save_ save_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_H(C)CH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _Sample_label . save_ save_(H)CCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-COSY _Sample_label . save_ save_3D_1H,13C-NOESY-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,13C-NOESY-HSQC' _Sample_label . save_ save_3D_1H,13C/1H,15N-HMQC-NOESY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,13C/1H,15N-HMQC-NOESY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' '2D NOESY' '1H,15N HSQC' HNHA '3D 1H,15N-TOCSY-HSQC' '3D 1H,15N-NOESY-HSQC' '3D 1H,15N/1H,15N-HMQC-NOESY-HSQC' '1H,13C CTHSQC' HNCO 'long-range H(N)CO' HNCA C(CO)NH H(C)CH-COSY (H)CCH-COSY '3D 1H,13C-NOESY-HSQC' '3D 1H,13C/1H,15N-HMQC-NOESY-HSQC' stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Bet v 4' _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 . 1 ALA HA H 4.09 0.02 1 2 . 1 ALA HB H 1.52 0.02 1 3 . 1 ALA C C 173.60 0.20 1 4 . 1 ALA CA C 52.05 0.20 1 5 . 1 ALA CB C 19.55 0.20 1 6 . 2 ASP H H 8.67 0.02 1 7 . 2 ASP HA H 4.65 0.02 1 8 . 2 ASP HB2 H 2.71 0.02 2 9 . 2 ASP HB3 H 2.58 0.02 2 10 . 2 ASP C C 175.40 0.20 1 11 . 2 ASP CA C 54.14 0.20 1 12 . 2 ASP CB C 41.08 0.20 1 13 . 2 ASP CG C 179.92 0.20 1 14 . 2 ASP N N 120.56 0.20 1 15 . 3 ASP H H 8.38 0.02 1 16 . 3 ASP HA H 4.58 0.02 1 17 . 3 ASP HB2 H 2.60 0.02 1 18 . 3 ASP HB3 H 2.60 0.02 1 19 . 3 ASP C C 175.68 0.20 1 20 . 3 ASP CA C 54.10 0.20 1 21 . 3 ASP CB C 41.21 0.20 1 22 . 3 ASP CG C 179.71 0.20 1 23 . 3 ASP N N 120.82 0.20 1 24 . 4 HIS H H 8.62 0.02 1 25 . 4 HIS HA H 4.98 0.02 1 26 . 4 HIS HB2 H 3.34 0.02 2 27 . 4 HIS HB3 H 3.15 0.02 2 28 . 4 HIS HD2 H 7.19 0.02 1 29 . 4 HIS HE1 H 8.02 0.02 1 30 . 4 HIS CA C 54.01 0.20 1 31 . 4 HIS CB C 28.36 0.20 1 32 . 4 HIS N N 119.03 0.20 1 33 . 5 PRO HA H 4.40 0.02 1 34 . 5 PRO HB2 H 2.36 0.02 2 35 . 5 PRO HB3 H 1.99 0.02 2 36 . 5 PRO HG2 H 2.07 0.02 1 37 . 5 PRO HG3 H 2.07 0.02 1 38 . 5 PRO HD2 H 3.75 0.02 2 39 . 5 PRO HD3 H 3.72 0.02 2 40 . 5 PRO C C 178.11 0.20 1 41 . 5 PRO CA C 64.64 0.20 1 42 . 5 PRO CB C 32.20 0.20 1 43 . 5 PRO CG C 27.61 0.20 1 44 . 5 PRO CD C 50.78 0.20 1 45 . 6 GLN H H 8.93 0.02 1 46 . 6 GLN HA H 4.31 0.02 1 47 . 6 GLN HB2 H 2.13 0.02 2 48 . 6 GLN HB3 H 2.06 0.02 2 49 . 6 GLN HG2 H 2.45 0.02 1 50 . 6 GLN HG3 H 2.45 0.02 1 51 . 6 GLN HE21 H 7.63 0.02 2 52 . 6 GLN HE22 H 6.85 0.02 2 53 . 6 GLN C C 176.89 0.20 1 54 . 6 GLN CA C 57.34 0.20 1 55 . 6 GLN CB C 28.81 0.20 1 56 . 6 GLN CG C 33.92 0.20 1 57 . 6 GLN CD C 180.64 0.20 1 58 . 6 GLN N N 119.72 0.20 1 59 . 6 GLN NE2 N 112.33 0.20 1 60 . 7 ASP H H 8.09 0.02 1 61 . 7 ASP HA H 4.59 0.02 1 62 . 7 ASP HB2 H 2.90 0.02 2 63 . 7 ASP HB3 H 2.75 0.02 2 64 . 7 ASP C C 177.37 0.20 1 65 . 7 ASP CA C 55.39 0.20 1 66 . 7 ASP CB C 41.07 0.20 1 67 . 7 ASP CG C 179.61 0.20 1 68 . 7 ASP N N 121.41 0.20 1 69 . 8 LYS H H 8.12 0.02 1 70 . 8 LYS HA H 4.00 0.02 1 71 . 8 LYS HB2 H 1.93 0.02 1 72 . 8 LYS HB3 H 1.93 0.02 1 73 . 8 LYS HG2 H 1.56 0.02 2 74 . 8 LYS HG3 H 1.47 0.02 2 75 . 8 LYS HD2 H 1.70 0.02 1 76 . 8 LYS HD3 H 1.70 0.02 1 77 . 8 LYS HE2 H 2.99 0.02 1 78 . 8 LYS HE3 H 2.99 0.02 1 79 . 8 LYS C C 178.02 0.20 1 80 . 8 LYS CA C 60.14 0.20 1 81 . 8 LYS CB C 32.82 0.20 1 82 . 8 LYS CG C 25.17 0.20 1 83 . 8 LYS CD C 29.69 0.20 1 84 . 8 LYS CE C 42.29 0.20 1 85 . 8 LYS N N 121.70 0.20 1 86 . 9 ALA H H 8.18 0.02 1 87 . 9 ALA HA H 4.23 0.02 1 88 . 9 ALA HB H 1.51 0.02 1 89 . 9 ALA C C 180.66 0.20 1 90 . 9 ALA CA C 54.96 0.20 1 91 . 9 ALA CB C 18.10 0.20 1 92 . 9 ALA N N 121.13 0.20 1 93 . 10 GLU H H 8.08 0.02 1 94 . 10 GLU HA H 4.22 0.02 1 95 . 10 GLU HB2 H 2.23 0.02 2 96 . 10 GLU HB3 H 2.16 0.02 2 97 . 10 GLU HG2 H 2.41 0.02 1 98 . 10 GLU HG3 H 2.41 0.02 1 99 . 10 GLU C C 178.58 0.20 1 100 . 10 GLU CA C 59.10 0.20 1 101 . 10 GLU CB C 29.52 0.20 1 102 . 10 GLU CG C 35.29 0.20 1 103 . 10 GLU N N 119.71 0.20 1 104 . 11 ARG H H 8.23 0.02 1 105 . 11 ARG HA H 4.16 0.02 1 106 . 11 ARG HB2 H 2.25 0.02 2 107 . 11 ARG HB3 H 1.97 0.02 2 108 . 11 ARG HG2 H 1.97 0.02 2 109 . 11 ARG HG3 H 1.64 0.02 2 110 . 11 ARG HD2 H 3.25 0.02 2 111 . 11 ARG HD3 H 3.05 0.02 2 112 . 11 ARG HE H 7.41 0.02 1 113 . 11 ARG C C 179.00 0.20 1 114 . 11 ARG CA C 60.51 0.20 1 115 . 11 ARG CB C 30.80 0.20 1 116 . 11 ARG CG C 29.23 0.20 1 117 . 11 ARG CD C 44.03 0.20 1 118 . 11 ARG CZ C 159.70 0.20 1 119 . 11 ARG N N 118.33 0.20 1 120 . 11 ARG NE N 83.83 0.20 1 121 . 12 GLU H H 8.50 0.02 1 122 . 12 GLU HA H 4.05 0.02 1 123 . 12 GLU HB2 H 2.21 0.02 2 124 . 12 GLU HB3 H 2.06 0.02 2 125 . 12 GLU HG2 H 2.39 0.02 2 126 . 12 GLU HG3 H 2.12 0.02 2 127 . 12 GLU C C 178.09 0.20 1 128 . 12 GLU CA C 59.95 0.20 1 129 . 12 GLU CB C 29.20 0.20 1 130 . 12 GLU CG C 35.83 0.20 1 131 . 12 GLU N N 118.45 0.20 1 132 . 13 ARG H H 7.94 0.02 1 133 . 13 ARG HA H 4.01 0.02 1 134 . 13 ARG HB2 H 2.05 0.02 1 135 . 13 ARG HB3 H 2.05 0.02 1 136 . 13 ARG HG2 H 1.80 0.02 2 137 . 13 ARG HG3 H 1.54 0.02 2 138 . 13 ARG HD2 H 3.29 0.02 2 139 . 13 ARG HD3 H 3.22 0.02 2 140 . 13 ARG HE H 7.89 0.02 1 141 . 13 ARG HH11 H 6.96 0.02 1 142 . 13 ARG HH12 H 6.96 0.02 1 143 . 13 ARG HH21 H 6.96 0.02 1 144 . 13 ARG HH22 H 6.96 0.02 1 145 . 13 ARG C C 179.48 0.20 1 146 . 13 ARG CA C 59.93 0.20 1 147 . 13 ARG CB C 30.60 0.20 1 148 . 13 ARG CG C 27.92 0.20 1 149 . 13 ARG CD C 43.56 0.20 1 150 . 13 ARG CZ C 160.00 0.20 1 151 . 13 ARG N N 119.63 0.20 1 152 . 13 ARG NE N 84.32 0.20 1 153 . 13 ARG NH1 N 71.62 0.20 1 154 . 13 ARG NH2 N 71.62 0.20 1 155 . 14 ILE H H 8.15 0.02 1 156 . 14 ILE HA H 3.61 0.02 1 157 . 14 ILE HB H 1.98 0.02 1 158 . 14 ILE HG12 H 1.90 0.02 2 159 . 14 ILE HG13 H 1.19 0.02 2 160 . 14 ILE HG2 H 0.84 0.02 1 161 . 14 ILE HD1 H 0.95 0.02 1 162 . 14 ILE C C 177.19 0.20 1 163 . 14 ILE CA C 65.01 0.20 1 164 . 14 ILE CB C 38.38 0.20 1 165 . 14 ILE CG1 C 29.07 0.20 1 166 . 14 ILE CG2 C 18.75 0.20 1 167 . 14 ILE CD1 C 13.91 0.20 1 168 . 14 ILE N N 119.46 0.20 1 169 . 15 PHE H H 8.40 0.02 1 170 . 15 PHE HA H 3.21 0.02 1 171 . 15 PHE HB2 H 3.16 0.02 2 172 . 15 PHE HB3 H 2.87 0.02 2 173 . 15 PHE HD1 H 6.63 0.02 1 174 . 15 PHE HD2 H 6.63 0.02 1 175 . 15 PHE HE1 H 7.02 0.02 1 176 . 15 PHE HE2 H 7.02 0.02 1 177 . 15 PHE HZ H 7.38 0.02 1 178 . 15 PHE C C 177.04 0.20 1 179 . 15 PHE CA C 62.69 0.20 1 180 . 15 PHE CB C 39.80 0.20 1 181 . 15 PHE N N 120.66 0.20 1 182 . 16 LYS H H 8.14 0.02 1 183 . 16 LYS HA H 3.97 0.02 1 184 . 16 LYS HB2 H 1.92 0.02 1 185 . 16 LYS HB3 H 1.92 0.02 1 186 . 16 LYS HG2 H 1.79 0.02 2 187 . 16 LYS HG3 H 1.58 0.02 2 188 . 16 LYS HD2 H 1.70 0.02 1 189 . 16 LYS HD3 H 1.70 0.02 1 190 . 16 LYS HE2 H 2.97 0.02 1 191 . 16 LYS HE3 H 2.97 0.02 1 192 . 16 LYS C C 178.50 0.20 1 193 . 16 LYS CA C 59.54 0.20 1 194 . 16 LYS CB C 32.81 0.20 1 195 . 16 LYS CG C 26.12 0.20 1 196 . 16 LYS CD C 29.57 0.20 1 197 . 16 LYS CE C 42.28 0.20 1 198 . 16 LYS N N 115.34 0.20 1 199 . 17 ARG H H 7.45 0.02 1 200 . 17 ARG HA H 4.02 0.02 1 201 . 17 ARG HB2 H 1.88 0.02 2 202 . 17 ARG HB3 H 1.83 0.02 2 203 . 17 ARG HG2 H 1.55 0.02 2 204 . 17 ARG HG3 H 1.49 0.02 2 205 . 17 ARG HD2 H 3.17 0.02 2 206 . 17 ARG HD3 H 3.07 0.02 2 207 . 17 ARG HE H 7.30 0.02 1 208 . 17 ARG C C 178.29 0.20 1 209 . 17 ARG CA C 57.75 0.20 1 210 . 17 ARG CB C 29.32 0.20 1 211 . 17 ARG CG C 27.06 0.20 1 212 . 17 ARG CD C 42.88 0.20 1 213 . 17 ARG CZ C 159.66 0.20 1 214 . 17 ARG N N 117.53 0.20 1 215 . 17 ARG NE N 84.28 0.20 1 216 . 18 PHE H H 7.81 0.02 1 217 . 18 PHE HA H 4.23 0.02 1 218 . 18 PHE HB2 H 2.85 0.02 2 219 . 18 PHE HB3 H 2.60 0.02 2 220 . 18 PHE HD1 H 7.02 0.02 1 221 . 18 PHE HD2 H 7.02 0.02 1 222 . 18 PHE HE1 H 6.96 0.02 1 223 . 18 PHE HE2 H 6.96 0.02 1 224 . 18 PHE C C 177.52 0.20 1 225 . 18 PHE CA C 58.78 0.20 1 226 . 18 PHE CB C 39.53 0.20 1 227 . 18 PHE N N 117.62 0.20 1 228 . 19 ASP H H 7.78 0.02 1 229 . 19 ASP HA H 4.47 0.02 1 230 . 19 ASP HB2 H 2.60 0.02 2 231 . 19 ASP HB3 H 1.63 0.02 2 232 . 19 ASP C C 176.38 0.20 1 233 . 19 ASP CA C 52.56 0.20 1 234 . 19 ASP CB C 38.56 0.20 1 235 . 19 ASP CG C 179.05 0.20 1 236 . 19 ASP N N 118.61 0.20 1 237 . 20 ALA H H 7.47 0.02 1 238 . 20 ALA HA H 4.09 0.02 1 239 . 20 ALA HB H 1.53 0.02 1 240 . 20 ALA C C 178.97 0.20 1 241 . 20 ALA CA C 55.27 0.20 1 242 . 20 ALA CB C 19.71 0.20 1 243 . 20 ALA N N 128.97 0.20 1 244 . 21 ASN H H 8.08 0.02 1 245 . 21 ASN HA H 4.80 0.02 1 246 . 21 ASN HB2 H 3.36 0.02 2 247 . 21 ASN HB3 H 2.92 0.02 2 248 . 21 ASN HD21 H 8.05 0.02 2 249 . 21 ASN HD22 H 6.55 0.02 2 250 . 21 ASN C C 176.92 0.20 1 251 . 21 ASN CA C 51.69 0.20 1 252 . 21 ASN CB C 37.38 0.20 1 253 . 21 ASN CG C 178.49 0.20 1 254 . 21 ASN N N 111.43 0.20 1 255 . 21 ASN ND2 N 112.82 0.20 1 256 . 22 GLY H H 7.74 0.02 1 257 . 22 GLY HA2 H 3.87 0.02 1 258 . 22 GLY HA3 H 3.87 0.02 1 259 . 22 GLY C C 174.99 0.20 1 260 . 22 GLY CA C 47.56 0.20 1 261 . 22 GLY N N 109.54 0.20 1 262 . 23 ASP H H 8.05 0.02 1 263 . 23 ASP HA H 4.51 0.02 1 264 . 23 ASP HB2 H 3.06 0.02 2 265 . 23 ASP HB3 H 2.43 0.02 2 266 . 23 ASP C C 177.64 0.20 1 267 . 23 ASP CA C 53.53 0.20 1 268 . 23 ASP CB C 40.38 0.20 1 269 . 23 ASP N N 119.25 0.20 1 270 . 24 GLY H H 10.53 0.02 1 271 . 24 GLY HA2 H 4.27 0.02 2 272 . 24 GLY HA3 H 3.66 0.02 2 273 . 24 GLY C C 172.94 0.20 1 274 . 24 GLY CA C 45.78 0.20 1 275 . 24 GLY N N 112.74 0.20 1 276 . 25 LYS H H 7.93 0.02 1 277 . 25 LYS HA H 5.20 0.02 1 278 . 25 LYS HB2 H 1.59 0.02 2 279 . 25 LYS HB3 H 1.54 0.02 2 280 . 25 LYS HG2 H 1.13 0.02 2 281 . 25 LYS HG3 H 0.96 0.02 2 282 . 25 LYS HD2 H 1.09 0.02 2 283 . 25 LYS HD3 H 0.77 0.02 2 284 . 25 LYS HE2 H 2.29 0.02 2 285 . 25 LYS HE3 H 1.96 0.02 2 286 . 25 LYS C C 174.80 0.20 1 287 . 25 LYS CA C 54.28 0.20 1 288 . 25 LYS CB C 36.29 0.20 1 289 . 25 LYS CG C 23.67 0.20 1 290 . 25 LYS CD C 29.23 0.20 1 291 . 25 LYS CE C 41.85 0.20 1 292 . 25 LYS N N 117.30 0.20 1 293 . 26 ILE H H 9.63 0.02 1 294 . 26 ILE HA H 5.03 0.02 1 295 . 26 ILE HB H 1.91 0.02 1 296 . 26 ILE HG12 H 0.97 0.02 2 297 . 26 ILE HG13 H 0.23 0.02 2 298 . 26 ILE HG2 H 0.97 0.02 1 299 . 26 ILE HD1 H 0.21 0.02 1 300 . 26 ILE C C 176.33 0.20 1 301 . 26 ILE CA C 60.04 0.20 1 302 . 26 ILE CB C 39.36 0.20 1 303 . 26 ILE CG1 C 27.03 0.20 1 304 . 26 ILE CG2 C 18.11 0.20 1 305 . 26 ILE CD1 C 14.86 0.20 1 306 . 26 ILE N N 125.71 0.20 1 307 . 27 SER H H 9.47 0.02 1 308 . 27 SER HA H 4.79 0.02 1 309 . 27 SER HB2 H 4.45 0.02 2 310 . 27 SER HB3 H 4.18 0.02 2 311 . 27 SER HG H 5.88 0.02 1 312 . 27 SER C C 174.37 0.20 1 313 . 27 SER CA C 56.42 0.20 1 314 . 27 SER CB C 66.38 0.20 1 315 . 27 SER N N 125.28 0.20 1 316 . 28 ALA H H 8.83 0.02 1 317 . 28 ALA HA H 4.21 0.02 1 318 . 28 ALA HB H 1.38 0.02 1 319 . 28 ALA C C 180.78 0.20 1 320 . 28 ALA CA C 56.14 0.20 1 321 . 28 ALA CB C 17.94 0.20 1 322 . 28 ALA N N 123.49 0.20 1 323 . 29 ALA H H 8.35 0.02 1 324 . 29 ALA HA H 4.13 0.02 1 325 . 29 ALA HB H 1.44 0.02 1 326 . 29 ALA C C 181.12 0.20 1 327 . 29 ALA CA C 54.98 0.20 1 328 . 29 ALA CB C 18.26 0.20 1 329 . 29 ALA N N 120.72 0.20 1 330 . 30 GLU H H 7.83 0.02 1 331 . 30 GLU HA H 4.02 0.02 1 332 . 30 GLU HB2 H 2.56 0.02 2 333 . 30 GLU HB3 H 2.46 0.02 2 334 . 30 GLU HG2 H 2.62 0.02 2 335 . 30 GLU HG3 H 2.41 0.02 2 336 . 30 GLU C C 180.34 0.20 1 337 . 30 GLU CA C 58.69 0.20 1 338 . 30 GLU CB C 29.48 0.20 1 339 . 30 GLU CG C 37.37 0.20 1 340 . 30 GLU N N 119.35 0.20 1 341 . 31 LEU H H 8.78 0.02 1 342 . 31 LEU HA H 3.89 0.02 1 343 . 31 LEU HB2 H 1.99 0.02 2 344 . 31 LEU HB3 H 1.40 0.02 2 345 . 31 LEU HG H 1.54 0.02 1 346 . 31 LEU HD1 H 0.83 0.02 2 347 . 31 LEU HD2 H 0.77 0.02 2 348 . 31 LEU C C 178.51 0.20 1 349 . 31 LEU CA C 58.35 0.20 1 350 . 31 LEU CB C 41.63 0.20 1 351 . 31 LEU CG C 26.55 0.20 1 352 . 31 LEU CD1 C 26.25 0.20 2 353 . 31 LEU CD2 C 22.79 0.20 2 354 . 31 LEU N N 122.39 0.20 1 355 . 32 GLY H H 8.34 0.02 1 356 . 32 GLY HA2 H 4.00 0.02 2 357 . 32 GLY HA3 H 3.61 0.02 2 358 . 32 GLY C C 176.01 0.20 1 359 . 32 GLY CA C 48.05 0.20 1 360 . 32 GLY N N 103.73 0.20 1 361 . 33 GLU H H 7.90 0.02 1 362 . 33 GLU HA H 4.04 0.02 1 363 . 33 GLU HB2 H 2.12 0.02 2 364 . 33 GLU HB3 H 2.07 0.02 2 365 . 33 GLU HG2 H 2.46 0.02 2 366 . 33 GLU HG3 H 2.41 0.02 2 367 . 33 GLU C C 178.86 0.20 1 368 . 33 GLU CA C 58.81 0.20 1 369 . 33 GLU CB C 29.10 0.20 1 370 . 33 GLU CG C 34.97 0.20 1 371 . 33 GLU N N 119.99 0.20 1 372 . 34 ALA H H 7.72 0.02 1 373 . 34 ALA HA H 4.01 0.02 1 374 . 34 ALA HB H 0.85 0.02 1 375 . 34 ALA C C 180.46 0.20 1 376 . 34 ALA CA C 54.68 0.20 1 377 . 34 ALA CB C 17.98 0.20 1 378 . 34 ALA N N 121.10 0.20 1 379 . 35 LEU H H 8.18 0.02 1 380 . 35 LEU HA H 4.09 0.02 1 381 . 35 LEU HB2 H 1.82 0.02 2 382 . 35 LEU HB3 H 1.52 0.02 2 383 . 35 LEU HG H 1.98 0.02 1 384 . 35 LEU HD1 H 0.88 0.02 1 385 . 35 LEU HD2 H 0.88 0.02 1 386 . 35 LEU C C 179.38 0.20 1 387 . 35 LEU CA C 57.03 0.20 1 388 . 35 LEU CB C 41.36 0.20 1 389 . 35 LEU CG C 26.82 0.20 1 390 . 35 LEU CD1 C 26.65 0.20 2 391 . 35 LEU CD2 C 22.47 0.20 2 392 . 35 LEU N N 115.97 0.20 1 393 . 36 LYS H H 7.75 0.02 1 394 . 36 LYS HA H 4.32 0.02 1 395 . 36 LYS HB2 H 1.97 0.02 2 396 . 36 LYS HB3 H 1.92 0.02 2 397 . 36 LYS HG2 H 1.55 0.02 1 398 . 36 LYS HG3 H 1.55 0.02 1 399 . 36 LYS HD2 H 1.69 0.02 1 400 . 36 LYS HD3 H 1.69 0.02 1 401 . 36 LYS HE2 H 2.97 0.02 1 402 . 36 LYS HE3 H 2.97 0.02 1 403 . 36 LYS C C 178.41 0.20 1 404 . 36 LYS CA C 59.08 0.20 1 405 . 36 LYS CB C 32.41 0.20 1 406 . 36 LYS CG C 25.25 0.20 1 407 . 36 LYS CD C 29.61 0.20 1 408 . 36 LYS CE C 42.26 0.20 1 409 . 36 LYS N N 119.58 0.20 1 410 . 37 THR H H 7.51 0.02 1 411 . 37 THR HA H 4.14 0.02 1 412 . 37 THR HB H 4.33 0.02 1 413 . 37 THR HG2 H 1.32 0.02 1 414 . 37 THR C C 175.61 0.20 1 415 . 37 THR CA C 64.30 0.20 1 416 . 37 THR CB C 69.28 0.20 1 417 . 37 THR CG2 C 21.98 0.20 1 418 . 37 THR N N 110.79 0.20 1 419 . 38 LEU H H 7.60 0.02 1 420 . 38 LEU HA H 4.33 0.02 1 421 . 38 LEU HB2 H 1.88 0.02 2 422 . 38 LEU HB3 H 1.74 0.02 2 423 . 38 LEU HG H 1.76 0.02 1 424 . 38 LEU HD1 H 0.96 0.02 2 425 . 38 LEU HD2 H 0.87 0.02 2 426 . 38 LEU C C 177.57 0.20 1 427 . 38 LEU CA C 55.83 0.20 1 428 . 38 LEU CB C 42.47 0.20 1 429 . 38 LEU CG C 27.17 0.20 1 430 . 38 LEU CD1 C 25.79 0.20 2 431 . 38 LEU CD2 C 23.59 0.20 2 432 . 38 LEU N N 120.82 0.20 1 433 . 39 GLY H H 7.67 0.02 1 434 . 39 GLY HA2 H 4.19 0.02 2 435 . 39 GLY HA3 H 3.89 0.02 2 436 . 39 GLY C C 172.79 0.20 1 437 . 39 GLY CA C 45.58 0.20 1 438 . 39 GLY N N 107.24 0.20 1 439 . 40 SER H H 8.05 0.02 1 440 . 40 SER HA H 4.45 0.02 1 441 . 40 SER HB2 H 3.90 0.02 2 442 . 40 SER HB3 H 3.85 0.02 2 443 . 40 SER C C 174.34 0.20 1 444 . 40 SER CA C 58.46 0.20 1 445 . 40 SER CB C 63.44 0.20 1 446 . 40 SER N N 114.02 0.20 1 447 . 41 ILE H H 8.13 0.02 1 448 . 41 ILE HA H 4.62 0.02 1 449 . 41 ILE HB H 1.81 0.02 1 450 . 41 ILE HG12 H 1.51 0.02 2 451 . 41 ILE HG13 H 1.26 0.02 2 452 . 41 ILE HG2 H 0.84 0.02 1 453 . 41 ILE HD1 H 0.84 0.02 1 454 . 41 ILE C C 175.13 0.20 1 455 . 41 ILE CA C 59.72 0.20 1 456 . 41 ILE CB C 40.00 0.20 1 457 . 41 ILE CG1 C 27.94 0.20 1 458 . 41 ILE CG2 C 17.58 0.20 1 459 . 41 ILE CD1 C 13.92 0.20 1 460 . 41 ILE N N 123.18 0.20 1 461 . 42 THR H H 8.11 0.02 1 462 . 42 THR HA H 4.82 0.02 1 463 . 42 THR HB H 4.65 0.02 1 464 . 42 THR HG2 H 1.30 0.02 1 465 . 42 THR CA C 59.77 0.20 1 466 . 42 THR CB C 69.07 0.20 1 467 . 42 THR CG2 C 21.99 0.20 1 468 . 42 THR N N 117.91 0.20 1 469 . 43 PRO HA H 4.26 0.02 1 470 . 43 PRO HB2 H 2.41 0.02 2 471 . 43 PRO HB3 H 1.98 0.02 2 472 . 43 PRO HG2 H 2.21 0.02 2 473 . 43 PRO HG3 H 2.04 0.02 2 474 . 43 PRO HD2 H 3.93 0.02 2 475 . 43 PRO HD3 H 3.91 0.02 2 476 . 43 PRO C C 179.59 0.20 1 477 . 43 PRO CA C 65.81 0.20 1 478 . 43 PRO CB C 31.91 0.20 1 479 . 43 PRO CG C 28.10 0.20 1 480 . 43 PRO CD C 50.62 0.20 1 481 . 44 ASP H H 8.36 0.02 1 482 . 44 ASP HA H 4.40 0.02 1 483 . 44 ASP HB2 H 2.57 0.02 1 484 . 44 ASP HB3 H 2.57 0.02 1 485 . 44 ASP C C 178.59 0.20 1 486 . 44 ASP CA C 57.10 0.20 1 487 . 44 ASP CB C 40.53 0.20 1 488 . 44 ASP N N 116.46 0.20 1 489 . 45 GLU H H 7.83 0.02 1 490 . 45 GLU HA H 4.14 0.02 1 491 . 45 GLU HB2 H 2.41 0.02 2 492 . 45 GLU HB3 H 2.05 0.02 2 493 . 45 GLU HG2 H 2.41 0.02 1 494 . 45 GLU HG3 H 2.41 0.02 1 495 . 45 GLU C C 179.47 0.20 1 496 . 45 GLU CA C 59.09 0.20 1 497 . 45 GLU CB C 29.28 0.20 1 498 . 45 GLU CG C 35.20 0.20 1 499 . 45 GLU N N 121.63 0.20 1 500 . 46 VAL H H 8.03 0.02 1 501 . 46 VAL HA H 3.39 0.02 1 502 . 46 VAL HB H 2.22 0.02 1 503 . 46 VAL HG1 H 1.02 0.02 2 504 . 46 VAL HG2 H 0.88 0.02 2 505 . 46 VAL C C 177.57 0.20 1 506 . 46 VAL CA C 67.42 0.20 1 507 . 46 VAL CB C 31.51 0.20 1 508 . 46 VAL CG1 C 23.61 0.20 2 509 . 46 VAL CG2 C 21.63 0.20 2 510 . 46 VAL N N 120.94 0.20 1 511 . 47 LYS H H 7.82 0.02 1 512 . 47 LYS HA H 3.90 0.02 1 513 . 47 LYS HB2 H 1.89 0.02 1 514 . 47 LYS HB3 H 1.89 0.02 1 515 . 47 LYS HG2 H 1.57 0.02 2 516 . 47 LYS HG3 H 1.39 0.02 2 517 . 47 LYS HD2 H 1.68 0.02 1 518 . 47 LYS HD3 H 1.68 0.02 1 519 . 47 LYS HE2 H 2.95 0.02 1 520 . 47 LYS HE3 H 2.95 0.02 1 521 . 47 LYS C C 179.62 0.20 1 522 . 47 LYS CA C 59.90 0.20 1 523 . 47 LYS CB C 32.40 0.20 1 524 . 47 LYS CG C 25.28 0.20 1 525 . 47 LYS CD C 29.55 0.20 1 526 . 47 LYS CE C 42.24 0.20 1 527 . 47 LYS N N 118.57 0.20 1 528 . 48 HIS H H 8.00 0.02 1 529 . 48 HIS HA H 4.42 0.02 1 530 . 48 HIS HB2 H 3.34 0.02 1 531 . 48 HIS HB3 H 3.34 0.02 1 532 . 48 HIS HD2 H 7.25 0.02 1 533 . 48 HIS HE1 H 8.37 0.02 1 534 . 48 HIS C C 176.75 0.20 1 535 . 48 HIS CA C 58.61 0.20 1 536 . 48 HIS CB C 28.24 0.20 1 537 . 48 HIS N N 117.90 0.20 1 538 . 49 MET H H 8.29 0.02 1 539 . 49 MET HA H 4.03 0.02 1 540 . 49 MET HB2 H 2.18 0.02 2 541 . 49 MET HB3 H 1.87 0.02 2 542 . 49 MET HG2 H 2.63 0.02 2 543 . 49 MET HG3 H 2.40 0.02 2 544 . 49 MET HE H 2.01 0.02 1 545 . 49 MET C C 178.31 0.20 1 546 . 49 MET CA C 59.00 0.20 1 547 . 49 MET CB C 32.68 0.20 1 548 . 49 MET CG C 32.64 0.20 1 549 . 49 MET CE C 17.15 0.20 1 550 . 49 MET N N 119.46 0.20 1 551 . 50 MET H H 8.44 0.02 1 552 . 50 MET HA H 4.02 0.02 1 553 . 50 MET HB2 H 2.18 0.02 2 554 . 50 MET HB3 H 1.97 0.02 2 555 . 50 MET HG2 H 2.63 0.02 2 556 . 50 MET HG3 H 2.52 0.02 2 557 . 50 MET HE H 1.83 0.02 1 558 . 50 MET C C 177.51 0.20 1 559 . 50 MET CA C 57.76 0.20 1 560 . 50 MET CB C 30.78 0.20 1 561 . 50 MET CG C 32.21 0.20 1 562 . 50 MET CE C 17.15 0.20 1 563 . 50 MET N N 117.80 0.20 1 564 . 51 ALA H H 7.49 0.02 1 565 . 51 ALA HA H 4.13 0.02 1 566 . 51 ALA HB H 1.45 0.02 1 567 . 51 ALA C C 179.60 0.20 1 568 . 51 ALA CA C 54.44 0.20 1 569 . 51 ALA CB C 18.12 0.20 1 570 . 51 ALA N N 118.10 0.20 1 571 . 52 GLU H H 7.47 0.02 1 572 . 52 GLU HA H 4.10 0.02 1 573 . 52 GLU HB2 H 2.13 0.02 2 574 . 52 GLU HB3 H 2.10 0.02 2 575 . 52 GLU HG2 H 2.41 0.02 2 576 . 52 GLU HG3 H 2.34 0.02 2 577 . 52 GLU C C 177.14 0.20 1 578 . 52 GLU CA C 57.71 0.20 1 579 . 52 GLU CB C 29.65 0.20 1 580 . 52 GLU CG C 34.08 0.20 1 581 . 52 GLU N N 114.74 0.20 1 582 . 53 ILE H H 7.65 0.02 1 583 . 53 ILE HA H 3.81 0.02 1 584 . 53 ILE HB H 1.32 0.02 1 585 . 53 ILE HG12 H 1.37 0.02 2 586 . 53 ILE HG13 H -0.41 0.02 2 587 . 53 ILE HG2 H 0.85 0.02 1 588 . 53 ILE HD1 H 0.20 0.02 1 589 . 53 ILE C C 177.27 0.20 1 590 . 53 ILE CA C 63.36 0.20 1 591 . 53 ILE CB C 39.33 0.20 1 592 . 53 ILE CG1 C 27.24 0.20 1 593 . 53 ILE CG2 C 19.65 0.20 1 594 . 53 ILE CD1 C 13.82 0.20 1 595 . 53 ILE N N 116.86 0.20 1 596 . 54 ASP H H 8.31 0.02 1 597 . 54 ASP HA H 4.72 0.02 1 598 . 54 ASP HB2 H 2.98 0.02 2 599 . 54 ASP HB3 H 2.26 0.02 2 600 . 54 ASP C C 177.05 0.20 1 601 . 54 ASP CA C 53.15 0.20 1 602 . 54 ASP CB C 39.58 0.20 1 603 . 54 ASP CG C 179.79 0.20 1 604 . 54 ASP N N 118.57 0.20 1 605 . 55 THR H H 8.29 0.02 1 606 . 55 THR HA H 4.01 0.02 1 607 . 55 THR HB H 4.31 0.02 1 608 . 55 THR HG2 H 1.32 0.02 1 609 . 55 THR C C 176.85 0.20 1 610 . 55 THR CA C 64.91 0.20 1 611 . 55 THR CB C 69.22 0.20 1 612 . 55 THR CG2 C 22.68 0.20 1 613 . 55 THR N N 119.86 0.20 1 614 . 56 ASP H H 8.31 0.02 1 615 . 56 ASP HA H 4.72 0.02 1 616 . 56 ASP HB2 H 3.11 0.02 2 617 . 56 ASP HB3 H 2.73 0.02 2 618 . 56 ASP C C 178.25 0.20 1 619 . 56 ASP CA C 53.53 0.20 1 620 . 56 ASP CB C 39.76 0.20 1 621 . 56 ASP N N 117.86 0.20 1 622 . 57 GLY H H 7.71 0.02 1 623 . 57 GLY HA2 H 3.91 0.02 2 624 . 57 GLY HA3 H 3.80 0.02 2 625 . 57 GLY C C 175.29 0.20 1 626 . 57 GLY CA C 47.37 0.20 1 627 . 57 GLY N N 109.46 0.20 1 628 . 58 ASP H H 8.51 0.02 1 629 . 58 ASP HA H 4.50 0.02 1 630 . 58 ASP HB2 H 3.16 0.02 2 631 . 58 ASP HB3 H 2.64 0.02 2 632 . 58 ASP C C 177.03 0.20 1 633 . 58 ASP CA C 54.06 0.20 1 634 . 58 ASP CB C 40.51 0.20 1 635 . 58 ASP N N 120.79 0.20 1 636 . 59 GLY H H 10.13 0.02 1 637 . 59 GLY HA2 H 3.91 0.02 2 638 . 59 GLY HA3 H 3.28 0.02 2 639 . 59 GLY C C 172.53 0.20 1 640 . 59 GLY CA C 45.06 0.20 1 641 . 59 GLY N N 112.24 0.20 1 642 . 60 PHE H H 8.14 0.02 1 643 . 60 PHE HA H 5.00 0.02 1 644 . 60 PHE HB2 H 2.83 0.02 2 645 . 60 PHE HB3 H 2.63 0.02 2 646 . 60 PHE HD1 H 6.85 0.02 1 647 . 60 PHE HD2 H 6.85 0.02 1 648 . 60 PHE HE1 H 7.34 0.02 1 649 . 60 PHE HE2 H 7.34 0.02 1 650 . 60 PHE C C 174.83 0.20 1 651 . 60 PHE CA C 55.80 0.20 1 652 . 60 PHE CB C 44.30 0.20 1 653 . 60 PHE N N 116.54 0.20 1 654 . 61 ILE H H 9.78 0.02 1 655 . 61 ILE HA H 5.00 0.02 1 656 . 61 ILE HB H 2.11 0.02 1 657 . 61 ILE HG12 H 1.66 0.02 2 658 . 61 ILE HG13 H 0.84 0.02 2 659 . 61 ILE HG2 H 1.27 0.02 1 660 . 61 ILE HD1 H 0.88 0.02 1 661 . 61 ILE C C 176.23 0.20 1 662 . 61 ILE CA C 60.34 0.20 1 663 . 61 ILE CB C 39.71 0.20 1 664 . 61 ILE CG1 C 27.22 0.20 1 665 . 61 ILE CG2 C 19.01 0.20 1 666 . 61 ILE CD1 C 15.42 0.20 1 667 . 61 ILE N N 125.04 0.20 1 668 . 62 SER H H 9.72 0.02 1 669 . 62 SER HA H 4.99 0.02 1 670 . 62 SER HB2 H 4.55 0.02 2 671 . 62 SER HB3 H 4.18 0.02 2 672 . 62 SER HG H 6.03 0.02 1 673 . 62 SER C C 175.26 0.20 1 674 . 62 SER CA C 56.67 0.20 1 675 . 62 SER CB C 66.04 0.20 1 676 . 62 SER N N 125.44 0.20 1 677 . 63 PHE H H 9.45 0.02 1 678 . 63 PHE HA H 3.69 0.02 1 679 . 63 PHE HB2 H 2.70 0.02 2 680 . 63 PHE HB3 H 2.42 0.02 2 681 . 63 PHE HD1 H 6.45 0.02 1 682 . 63 PHE HD2 H 6.45 0.02 1 683 . 63 PHE HE1 H 7.11 0.02 1 684 . 63 PHE HE2 H 7.11 0.02 1 685 . 63 PHE HZ H 7.22 0.02 1 686 . 63 PHE C C 178.72 0.20 1 687 . 63 PHE CA C 62.24 0.20 1 688 . 63 PHE CB C 38.33 0.20 1 689 . 63 PHE N N 122.84 0.20 1 690 . 64 GLN H H 8.79 0.02 1 691 . 64 GLN HA H 3.82 0.02 1 692 . 64 GLN HB2 H 2.23 0.02 2 693 . 64 GLN HB3 H 1.99 0.02 2 694 . 64 GLN HG2 H 2.45 0.02 2 695 . 64 GLN HG3 H 2.39 0.02 2 696 . 64 GLN HE21 H 7.83 0.02 2 697 . 64 GLN HE22 H 6.88 0.02 2 698 . 64 GLN C C 178.09 0.20 1 699 . 64 GLN CA C 59.29 0.20 1 700 . 64 GLN CB C 28.49 0.20 1 701 . 64 GLN CG C 33.78 0.20 1 702 . 64 GLN CD C 180.63 0.20 1 703 . 64 GLN N N 121.20 0.20 1 704 . 64 GLN NE2 N 114.92 0.20 1 705 . 65 GLU H H 7.96 0.02 1 706 . 65 GLU HA H 4.21 0.02 1 707 . 65 GLU HB2 H 2.59 0.02 2 708 . 65 GLU HB3 H 2.40 0.02 2 709 . 65 GLU HG2 H 2.75 0.02 2 710 . 65 GLU HG3 H 2.52 0.02 2 711 . 65 GLU C C 180.70 0.20 1 712 . 65 GLU CA C 59.11 0.20 1 713 . 65 GLU CB C 29.27 0.20 1 714 . 65 GLU CG C 36.78 0.20 1 715 . 65 GLU N N 120.00 0.20 1 716 . 66 PHE H H 8.90 0.02 1 717 . 66 PHE HA H 4.04 0.02 1 718 . 66 PHE HB2 H 3.31 0.02 2 719 . 66 PHE HB3 H 3.20 0.02 2 720 . 66 PHE HD1 H 7.03 0.02 1 721 . 66 PHE HD2 H 7.03 0.02 1 722 . 66 PHE HE1 H 7.17 0.02 1 723 . 66 PHE HE2 H 7.17 0.02 1 724 . 66 PHE C C 177.15 0.20 1 725 . 66 PHE CA C 61.88 0.20 1 726 . 66 PHE CB C 40.33 0.20 1 727 . 66 PHE N N 121.86 0.20 1 728 . 67 THR H H 8.34 0.02 1 729 . 67 THR HA H 3.53 0.02 1 730 . 67 THR HB H 4.12 0.02 1 731 . 67 THR HG2 H 0.98 0.02 1 732 . 67 THR C C 176.16 0.20 1 733 . 67 THR CA C 66.65 0.20 1 734 . 67 THR CB C 68.82 0.20 1 735 . 67 THR CG2 C 20.95 0.20 1 736 . 67 THR N N 116.17 0.20 1 737 . 68 ASP H H 8.39 0.02 1 738 . 68 ASP HA H 4.37 0.02 1 739 . 68 ASP HB2 H 2.73 0.02 1 740 . 68 ASP HB3 H 2.73 0.02 1 741 . 68 ASP C C 178.49 0.20 1 742 . 68 ASP CA C 57.19 0.20 1 743 . 68 ASP CB C 39.90 0.20 1 744 . 68 ASP N N 122.16 0.20 1 745 . 69 PHE H H 7.84 0.02 1 746 . 69 PHE HA H 4.35 0.02 1 747 . 69 PHE HB2 H 3.36 0.02 2 748 . 69 PHE HB3 H 2.87 0.02 2 749 . 69 PHE HD1 H 7.01 0.02 1 750 . 69 PHE HD2 H 7.01 0.02 1 751 . 69 PHE HE1 H 7.14 0.02 1 752 . 69 PHE HE2 H 7.14 0.02 1 753 . 69 PHE C C 177.76 0.20 1 754 . 69 PHE CA C 60.82 0.20 1 755 . 69 PHE CB C 39.54 0.20 1 756 . 69 PHE N N 120.78 0.20 1 757 . 70 GLY H H 8.26 0.02 1 758 . 70 GLY HA2 H 3.45 0.02 2 759 . 70 GLY HA3 H 3.40 0.02 2 760 . 70 GLY C C 175.14 0.20 1 761 . 70 GLY CA C 46.51 0.20 1 762 . 70 GLY N N 107.74 0.20 1 763 . 71 ARG H H 7.72 0.02 1 764 . 71 ARG HA H 4.00 0.02 1 765 . 71 ARG HB2 H 1.80 0.02 1 766 . 71 ARG HB3 H 1.80 0.02 1 767 . 71 ARG HG2 H 1.72 0.02 2 768 . 71 ARG HG3 H 1.58 0.02 2 769 . 71 ARG HD2 H 3.15 0.02 1 770 . 71 ARG HD3 H 3.15 0.02 1 771 . 71 ARG HE H 7.26 0.02 1 772 . 71 ARG C C 177.15 0.20 1 773 . 71 ARG CA C 58.26 0.20 1 774 . 71 ARG CB C 30.31 0.20 1 775 . 71 ARG CG C 27.76 0.20 1 776 . 71 ARG CD C 43.53 0.20 1 777 . 71 ARG CZ C 159.64 0.20 1 778 . 71 ARG N N 119.24 0.20 1 779 . 71 ARG NE N 84.47 0.20 1 780 . 72 ALA H H 7.33 0.02 1 781 . 72 ALA HA H 4.29 0.02 1 782 . 72 ALA HB H 1.33 0.02 1 783 . 72 ALA C C 177.41 0.20 1 784 . 72 ALA CA C 52.66 0.20 1 785 . 72 ALA CB C 19.59 0.20 1 786 . 72 ALA N N 119.93 0.20 1 787 . 73 ASN H H 7.58 0.02 1 788 . 73 ASN HA H 4.69 0.02 1 789 . 73 ASN HB2 H 2.41 0.02 2 790 . 73 ASN HB3 H 2.05 0.02 2 791 . 73 ASN HD21 H 7.00 0.02 2 792 . 73 ASN HD22 H 6.87 0.02 2 793 . 73 ASN C C 174.55 0.20 1 794 . 73 ASN CA C 52.58 0.20 1 795 . 73 ASN CB C 39.00 0.20 1 796 . 73 ASN CG C 177.47 0.20 1 797 . 73 ASN N N 117.66 0.20 1 798 . 73 ASN ND2 N 116.04 0.20 1 799 . 74 ARG H H 8.10 0.02 1 800 . 74 ARG HA H 4.05 0.02 1 801 . 74 ARG HB2 H 1.80 0.02 2 802 . 74 ARG HB3 H 1.75 0.02 2 803 . 74 ARG HG2 H 1.62 0.02 2 804 . 74 ARG HG3 H 1.59 0.02 2 805 . 74 ARG HD2 H 3.15 0.02 1 806 . 74 ARG HD3 H 3.15 0.02 1 807 . 74 ARG HE H 7.31 0.02 1 808 . 74 ARG C C 178.00 0.20 1 809 . 74 ARG CA C 58.14 0.20 1 810 . 74 ARG CB C 30.32 0.20 1 811 . 74 ARG CG C 27.37 0.20 1 812 . 74 ARG CD C 43.46 0.20 1 813 . 74 ARG CZ C 159.64 0.20 1 814 . 74 ARG N N 120.41 0.20 1 815 . 74 ARG NE N 84.91 0.20 1 816 . 75 GLY H H 8.56 0.02 1 817 . 75 GLY HA2 H 3.91 0.02 2 818 . 75 GLY HA3 H 3.82 0.02 2 819 . 75 GLY C C 175.27 0.20 1 820 . 75 GLY CA C 46.44 0.20 1 821 . 75 GLY N N 108.42 0.20 1 822 . 76 LEU H H 7.80 0.02 1 823 . 76 LEU HA H 4.30 0.02 1 824 . 76 LEU HB2 H 1.69 0.02 2 825 . 76 LEU HB3 H 1.64 0.02 2 826 . 76 LEU HG H 1.64 0.02 1 827 . 76 LEU HD1 H 0.95 0.02 2 828 . 76 LEU HD2 H 0.92 0.02 2 829 . 76 LEU C C 178.24 0.20 1 830 . 76 LEU CA C 56.81 0.20 1 831 . 76 LEU CB C 42.39 0.20 1 832 . 76 LEU CG C 27.32 0.20 1 833 . 76 LEU CD1 C 24.72 0.20 2 834 . 76 LEU CD2 C 24.52 0.20 2 835 . 76 LEU N N 122.00 0.20 1 836 . 77 LEU H H 7.83 0.02 1 837 . 77 LEU HA H 4.19 0.02 1 838 . 77 LEU HB2 H 1.70 0.02 2 839 . 77 LEU HB3 H 1.65 0.02 2 840 . 77 LEU HG H 1.68 0.02 1 841 . 77 LEU HD1 H 0.82 0.02 2 842 . 77 LEU HD2 H 0.80 0.02 2 843 . 77 LEU C C 178.11 0.20 1 844 . 77 LEU CA C 56.22 0.20 1 845 . 77 LEU CB C 41.32 0.20 1 846 . 77 LEU CG C 27.51 0.20 1 847 . 77 LEU CD1 C 25.17 0.20 2 848 . 77 LEU CD2 C 23.58 0.20 2 849 . 77 LEU N N 118.24 0.20 1 850 . 78 LYS H H 7.91 0.02 1 851 . 78 LYS HA H 4.09 0.02 1 852 . 78 LYS HB2 H 1.88 0.02 1 853 . 78 LYS HB3 H 1.88 0.02 1 854 . 78 LYS HG2 H 1.50 0.02 2 855 . 78 LYS HG3 H 1.44 0.02 2 856 . 78 LYS HD2 H 1.68 0.02 1 857 . 78 LYS HD3 H 1.68 0.02 1 858 . 78 LYS HE2 H 2.97 0.02 1 859 . 78 LYS HE3 H 2.97 0.02 1 860 . 78 LYS C C 177.97 0.20 1 861 . 78 LYS CA C 58.61 0.20 1 862 . 78 LYS CB C 32.34 0.20 1 863 . 78 LYS CG C 24.98 0.20 1 864 . 78 LYS CD C 29.48 0.20 1 865 . 78 LYS CE C 42.27 0.20 1 866 . 78 LYS N N 119.46 0.20 1 867 . 79 ASP H H 8.07 0.02 1 868 . 79 ASP HA H 4.58 0.02 1 869 . 79 ASP HB2 H 2.87 0.02 2 870 . 79 ASP HB3 H 2.78 0.02 2 871 . 79 ASP C C 177.97 0.20 1 872 . 79 ASP CA C 56.00 0.20 1 873 . 79 ASP CB C 40.19 0.20 1 874 . 79 ASP N N 119.13 0.20 1 875 . 80 VAL H H 8.03 0.02 1 876 . 80 VAL HA H 3.97 0.02 1 877 . 80 VAL HB H 2.31 0.02 1 878 . 80 VAL HG1 H 1.05 0.02 2 879 . 80 VAL HG2 H 1.07 0.02 2 880 . 80 VAL C C 176.55 0.20 1 881 . 80 VAL CA C 64.42 0.20 1 882 . 80 VAL CB C 32.24 0.20 1 883 . 80 VAL CG1 C 22.15 0.20 2 884 . 80 VAL CG2 C 21.95 0.20 2 885 . 80 VAL N N 118.20 0.20 1 886 . 81 ALA H H 8.05 0.02 1 887 . 81 ALA HA H 4.29 0.02 1 888 . 81 ALA HB H 1.48 0.02 1 889 . 81 ALA C C 177.94 0.20 1 890 . 81 ALA CA C 53.55 0.20 1 891 . 81 ALA CB C 19.05 0.20 1 892 . 81 ALA N N 121.87 0.20 1 893 . 82 LYS H H 7.61 0.02 1 894 . 82 LYS HA H 4.27 0.02 1 895 . 82 LYS HB2 H 1.91 0.02 1 896 . 82 LYS HB3 H 1.91 0.02 1 897 . 82 LYS HG2 H 1.59 0.02 2 898 . 82 LYS HG3 H 1.48 0.02 2 899 . 82 LYS HD2 H 1.72 0.02 1 900 . 82 LYS HD3 H 1.72 0.02 1 901 . 82 LYS HE2 H 2.99 0.02 1 902 . 82 LYS HE3 H 2.99 0.02 1 903 . 82 LYS C C 176.99 0.20 1 904 . 82 LYS CA C 57.49 0.20 1 905 . 82 LYS CB C 32.73 0.20 1 906 . 82 LYS CG C 25.17 0.20 1 907 . 82 LYS CD C 29.54 0.20 1 908 . 82 LYS CE C 42.26 0.20 1 909 . 82 LYS N N 116.13 0.20 1 910 . 83 ILE H H 7.64 0.02 1 911 . 83 ILE HA H 4.19 0.02 1 912 . 83 ILE HB H 1.79 0.02 1 913 . 83 ILE HG12 H 1.27 0.02 2 914 . 83 ILE HG13 H 1.11 0.02 2 915 . 83 ILE HG2 H 0.66 0.02 1 916 . 83 ILE HD1 H 0.72 0.02 1 917 . 83 ILE C C 174.92 0.20 1 918 . 83 ILE CA C 61.95 0.20 1 919 . 83 ILE CB C 39.31 0.20 1 920 . 83 ILE CG1 C 27.12 0.20 1 921 . 83 ILE CG2 C 17.66 0.20 1 922 . 83 ILE CD1 C 13.68 0.20 1 923 . 83 ILE N N 116.93 0.20 1 924 . 84 PHE H H 7.67 0.02 1 925 . 84 PHE HA H 4.55 0.02 1 926 . 84 PHE HB2 H 3.20 0.02 2 927 . 84 PHE HB3 H 2.91 0.02 2 928 . 84 PHE HD1 H 7.27 0.02 1 929 . 84 PHE HD2 H 7.27 0.02 1 930 . 84 PHE HE1 H 7.15 0.02 1 931 . 84 PHE HE2 H 7.15 0.02 1 932 . 84 PHE CA C 58.58 0.20 1 933 . 84 PHE CB C 40.74 0.20 1 934 . 84 PHE N N 125.45 0.20 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '1H,15N HSQC' stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Bet v 4' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 ASP H 2 ASP HA 6.9 . . 1.0 2 3JHNHA 4 HIS H 4 HIS HA 7.9 . . 1.0 3 3JHNHA 6 GLN H 6 GLN HA 5.6 . . 1.0 4 3JHNHA 7 ASP H 7 ASP HA 5.8 . . 1.0 5 3JHNHA 8 LYS H 8 LYS HA 3.7 . . 1.0 6 3JHNHA 9 ALA H 9 ALA HA 4.0 . . 1.0 7 3JHNHA 10 GLU H 10 GLU HA 4.9 . . 1.0 8 3JHNHA 11 ARG H 11 ARG HA 4.4 . . 1.0 9 3JHNHA 12 GLU H 12 GLU HA 4.2 . . 1.0 10 3JHNHA 13 ARG H 13 ARG HA 4.0 . . 1.0 11 3JHNHA 14 ILE H 14 ILE HA 5.2 . . 1.0 12 3JHNHA 16 LYS H 16 LYS HA 4.2 . . 1.0 13 3JHNHA 17 ARG H 17 ARG HA 5.6 . . 1.0 14 3JHNHA 18 PHE H 18 PHE HA 6.7 . . 1.0 15 3JHNHA 19 ASP H 19 ASP HA 5.7 . . 1.0 16 3JHNHA 20 ALA H 20 ALA HA 2.4 . . 1.0 17 3JHNHA 21 ASN H 21 ASN HA 8.5 . . 1.0 18 3JHNHA 23 ASP H 23 ASP HA 8.7 . . 1.0 19 3JHNHA 25 LYS H 25 LYS HA 8.2 . . 1.0 20 3JHNHA 26 ILE H 26 ILE HA 8.6 . . 1.0 21 3JHNHA 27 SER H 27 SER HA 7.2 . . 1.0 22 3JHNHA 28 ALA H 28 ALA HA 3.1 . . 1.0 23 3JHNHA 30 GLU H 30 GLU HA 5.2 . . 1.0 24 3JHNHA 31 LEU H 31 LEU HA 4.0 . . 1.0 25 3JHNHA 33 GLU H 33 GLU HA 4.4 . . 1.0 26 3JHNHA 34 ALA H 34 ALA HA 5.2 . . 1.0 27 3JHNHA 35 LEU H 35 LEU HA 4.7 . . 1.0 28 3JHNHA 36 LYS H 36 LYS HA 3.8 . . 1.0 29 3JHNHA 37 THR H 37 THR HA 5.7 . . 1.0 30 3JHNHA 38 LEU H 38 LEU HA 7.0 . . 1.0 31 3JHNHA 40 SER H 40 SER HA 7.1 . . 1.0 32 3JHNHA 41 ILE H 41 ILE HA 8.1 . . 1.0 33 3JHNHA 42 THR H 42 THR HA 6.3 . . 1.0 34 3JHNHA 45 GLU H 45 GLU HA 6.1 . . 1.0 35 3JHNHA 46 VAL H 46 VAL HA 4.7 . . 1.0 36 3JHNHA 47 LYS H 47 LYS HA 3.7 . . 1.0 37 3JHNHA 48 HIS H 48 HIS HA 4.9 . . 1.0 38 3JHNHA 49 MET H 49 MET HA 5.2 . . 1.0 39 3JHNHA 50 MET H 50 MET HA 3.5 . . 1.0 40 3JHNHA 51 ALA H 51 ALA HA 3.9 . . 1.0 41 3JHNHA 52 GLU H 52 GLU HA 6.5 . . 1.0 42 3JHNHA 54 ASP H 54 ASP HA 5.5 . . 1.0 43 3JHNHA 55 THR H 55 THR HA 4.7 . . 1.0 44 3JHNHA 56 ASP H 56 ASP HA 8.4 . . 1.0 45 3JHNHA 58 ASP H 58 ASP HA 7.9 . . 1.0 46 3JHNHA 60 PHE H 60 PHE HA 9.3 . . 1.0 47 3JHNHA 61 ILE H 61 ILE HA 8.3 . . 1.0 48 3JHNHA 62 SER H 62 SER HA 7.3 . . 1.0 49 3JHNHA 63 PHE H 63 PHE HA 3.2 . . 1.0 50 3JHNHA 64 GLN H 64 GLN HA 4.4 . . 1.0 51 3JHNHA 65 GLU H 65 GLU HA 4.6 . . 1.0 52 3JHNHA 66 PHE H 66 PHE HA 4.2 . . 1.0 53 3JHNHA 68 ASP H 68 ASP HA 4.1 . . 1.0 54 3JHNHA 69 PHE H 69 PHE HA 4.8 . . 1.0 55 3JHNHA 71 ARG H 71 ARG HA 5.2 . . 1.0 56 3JHNHA 72 ALA H 72 ALA HA 7.9 . . 1.0 57 3JHNHA 73 ASN H 73 ASN HA 9.0 . . 1.0 58 3JHNHA 74 ARG H 74 ARG HA 4.5 . . 1.0 59 3JHNHA 76 LEU H 76 LEU HA 5.2 . . 1.0 60 3JHNHA 77 LEU H 77 LEU HA 7.2 . . 1.0 61 3JHNHA 78 LYS H 78 LYS HA 4.9 . . 1.0 62 3JHNHA 79 ASP H 79 ASP HA 6.4 . . 1.0 63 3JHNHA 80 VAL H 80 VAL HA 6.1 . . 1.0 64 3JHNHA 81 ALA H 81 ALA HA 4.6 . . 1.0 65 3JHNHA 82 LYS H 82 LYS HA 6.4 . . 1.0 66 3JHNHA 84 PHE H 84 PHE HA 8.8 . . 1.0 stop_ save_ save_T1_600 _Saveframe_category T1_relaxation _Details . _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'Bet v 4' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 HIS N 0.6340 0.0032 2 6 GLN N 0.5534 0.0110 3 9 ALA N 0.5475 0.0026 4 10 GLU N 0.5387 0.0035 5 11 ARG N 0.5475 0.0028 6 12 GLU N 0.5472 0.0032 7 14 ILE N 0.5344 0.0041 8 16 LYS N 0.5458 0.0041 9 17 ARG N 0.5511 0.0021 10 18 PHE N 0.5269 0.0114 11 20 ALA N 0.5579 0.0023 12 21 ASN N 0.5366 0.0015 13 22 GLY N 0.5422 0.0029 14 23 ASP N 0.5433 0.0041 15 24 GLY N 0.5254 0.0079 16 25 LYS N 0.5270 0.0027 17 26 ILE N 0.5315 0.0046 18 27 SER N 0.5124 0.0041 19 28 ALA N 0.5208 0.0033 20 30 GLU N 0.5334 0.0020 21 31 LEU N 0.5087 0.0038 22 32 GLY N 0.5120 0.0018 23 34 ALA N 0.5179 0.0040 24 35 LEU N 0.5365 0.0032 25 36 LYS N 0.5183 0.0034 26 37 THR N 0.5356 0.0035 27 38 LEU N 0.5362 0.0028 28 39 GLY N 0.5867 0.0022 29 40 SER N 0.6286 0.0040 30 41 ILE N 0.6161 0.0027 31 42 THR N 0.5677 0.0037 32 45 GLU N 0.5626 0.0029 33 48 HIS N 0.5260 0.0018 34 50 MET N 0.5359 0.0026 35 51 ALA N 0.5327 0.0030 36 52 GLU N 0.5454 0.0029 37 53 ILE N 0.5617 0.0026 38 54 ASP N 0.5373 0.0045 39 56 ASP N 0.5191 0.0029 40 57 GLY N 0.5851 0.0046 41 58 ASP N 0.5507 0.0022 42 59 GLY N 0.5080 0.0059 43 60 PHE N 0.5290 0.0030 44 61 ILE N 0.5371 0.0055 45 62 SER N 0.5049 0.0062 46 63 PHE N 0.5135 0.0077 47 64 GLN N 0.5137 0.0044 48 66 PHE N 0.4891 0.0036 49 68 ASP N 0.4686 0.0069 50 69 PHE N 0.5053 0.0026 51 70 GLY N 0.5093 0.0105 52 71 ARG N 0.5208 0.0076 53 72 ALA N 0.5341 0.0087 54 73 ASN N 0.5263 0.0086 55 74 ARG N 0.5433 0.0035 56 75 GLY N 0.5211 0.0043 57 76 LEU N 0.5074 0.0056 58 77 LEU N 0.5273 0.0041 59 78 LYS N 0.5267 0.0041 60 80 VAL N 0.5336 0.0047 61 81 ALA N 0.5304 0.0042 62 82 LYS N 0.5627 0.0081 63 83 ILE N 0.5428 0.0027 64 84 PHE N 0.5674 0.0044 stop_ save_ save_T2_600 _Saveframe_category T2_relaxation _Details . loop_ _Experiment_label $1H,15N_HSQC_3 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name 'Bet v 4' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 4 HIS N 0.1968 0.0011 . . 2 6 GLN N 0.1563 0.0017 . . 3 9 ALA N 0.1236 0.0010 . . 4 10 GLU N 0.1234 0.0007 . . 5 11 ARG N 0.1193 0.0008 . . 6 12 GLU N 0.1190 0.0008 . . 7 14 ILE N 0.1192 0.0010 . . 8 16 LYS N 0.1136 0.0014 . . 9 17 ARG N 0.1232 0.0008 . . 10 18 PHE N 0.1018 0.0018 . . 11 20 ALA N 0.1375 0.0012 . . 12 21 ASN N 0.1245 0.0018 . . 13 22 GLY N 0.1316 0.0009 . . 14 23 ASP N 0.1239 0.0012 . . 15 24 GLY N 0.1313 0.0035 . . 16 25 LYS N 0.1251 0.0006 . . 17 26 ILE N 0.1379 0.0010 . . 18 27 SER N 0.1310 0.0013 . . 19 28 ALA N 0.1269 0.0011 . . 20 30 GLU N 0.1277 0.0012 . . 21 31 LEU N 0.1261 0.0008 . . 22 32 GLY N 0.1282 0.0012 . . 23 34 ALA N 0.1187 0.0011 . . 24 35 LEU N 0.1163 0.0008 . . 25 36 LYS N 0.1249 0.0010 . . 26 37 THR N 0.1172 0.0011 . . 27 38 LEU N 0.1286 0.0014 . . 28 39 GLY N 0.1812 0.0042 . . 29 40 SER N 0.1644 0.0013 . . 30 41 ILE N 0.1638 0.0012 . . 31 42 THR N 0.1243 0.0012 . . 32 45 GLU N 0.1291 0.0008 . . 33 48 HIS N 0.1301 0.0007 . . 34 50 MET N 0.1213 0.0009 . . 35 51 ALA N 0.1237 0.0011 . . 36 52 GLU N 0.1183 0.0010 . . 37 53 ILE N 0.1215 0.0011 . . 38 54 ASP N 0.1223 0.0011 . . 39 56 ASP N 0.1286 0.0007 . . 40 57 GLY N 0.1297 0.0012 . . 41 58 ASP N 0.1174 0.0010 . . 42 59 GLY N 0.1235 0.0017 . . 43 60 PHE N 0.1263 0.0008 . . 44 61 ILE N 0.1371 0.0014 . . 45 62 SER N 0.1299 0.0009 . . 46 63 PHE N 0.1305 0.0015 . . 47 64 GLN N 0.1165 0.0012 . . 48 66 PHE N 0.1223 0.0012 . . 49 68 ASP N 0.1225 0.0014 . . 50 69 PHE N 0.1184 0.0011 . . 51 70 GLY N 0.1180 0.0022 . . 52 71 ARG N 0.1204 0.0016 . . 53 72 ALA N 0.1122 0.0018 . . 54 73 ASN N 0.1022 0.0021 . . 55 74 ARG N 0.1263 0.0013 . . 56 75 GLY N 0.1418 0.0019 . . 57 76 LEU N 0.1253 0.0017 . . 58 77 LEU N 0.1189 0.0013 . . 59 78 LYS N 0.1268 0.0007 . . 60 80 VAL N 0.1214 0.0009 . . 61 81 ALA N 0.1144 0.0009 . . 62 82 LYS N 0.0973 0.0017 . . 63 83 ILE N 0.1137 0.0011 . . 64 84 PHE N 0.1569 0.0016 . . stop_ save_ save_T2_750 _Saveframe_category T2_relaxation _Details . loop_ _Experiment_label $1H,15N_HSQC_3 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 750 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name 'Bet v 4' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 4 HIS N 0.2041 0.0005 . . 2 6 GLN N 0.1618 0.0008 . . 3 9 ALA N 0.1365 0.0009 . . 4 10 GLU N 0.1232 0.0018 . . 5 11 ARG N 0.1153 0.0004 . . 6 12 GLU N 0.1155 0.0005 . . 7 14 ILE N 0.1204 0.0005 . . 8 16 LYS N 0.1169 0.0005 . . 9 17 ARG N 0.1200 0.0010 . . 10 18 PHE N 0.0948 0.0015 . . 11 20 ALA N 0.1501 0.0019 . . 12 21 ASN N 0.1378 0.0008 . . 13 22 GLY N 0.1298 0.0010 . . 14 23 ASP N 0.1212 0.0009 . . 15 24 GLY N 0.1297 0.0011 . . 16 25 LYS N 0.1229 0.0004 . . 17 26 ILE N 0.0961 0.0012 . . 18 27 SER N 0.0966 0.0010 . . 19 28 ALA N 0.1118 0.0044 . . 20 30 GLU N 0.1307 0.0006 . . 21 31 LEU N 0.1298 0.0006 . . 22 32 GLY N 0.1275 0.0007 . . 23 34 ALA N 0.1293 0.0006 . . 24 35 LEU N 0.1188 0.0004 . . 25 36 LYS N 0.1282 0.0007 . . 26 37 THR N 0.1213 0.0005 . . 27 38 LEU N 0.1399 0.0010 . . 28 39 GLY N 0.1251 0.0005 . . 29 40 SER N 0.1605 0.0009 . . 30 41 ILE N 0.1373 0.0051 . . 31 42 THR N 0.1222 0.0007 . . 32 45 GLU N 0.1368 0.0007 . . 33 48 HIS N 0.1252 0.0007 . . 34 50 MET N 0.1202 0.0004 . . 35 51 ALA N 0.1199 0.0011 . . 36 52 GLU N 0.1254 0.0008 . . 37 53 ILE N 0.1252 0.0011 . . 38 54 ASP N 0.1191 0.0006 . . 39 56 ASP N 0.1246 0.0006 . . 40 57 GLY N 0.1288 0.0005 . . 41 58 ASP N 0.1251 0.0012 . . 42 59 GLY N 0.1315 0.0009 . . 43 60 PHE N 0.1274 0.0008 . . 44 61 ILE N 0.1077 0.0006 . . 45 62 SER N 0.0949 0.0010 . . 46 63 PHE N 0.1269 0.0011 . . 47 64 GLN N 0.1224 0.0014 . . 48 66 PHE N 0.1235 0.0005 . . 49 68 ASP N 0.1290 0.0023 . . 50 69 PHE N 0.1280 0.0010 . . 51 70 GLY N 0.0925 0.0012 . . 52 71 ARG N 0.1208 0.0015 . . 53 72 ALA N 0.1057 0.0014 . . 54 73 ASN N 0.0997 0.0019 . . 55 74 ARG N 0.1405 0.0016 . . 56 75 GLY N 0.1199 0.0010 . . 57 76 LEU N 0.1263 0.0010 . . 58 77 LEU N 0.1123 0.0009 . . 59 78 LYS N 0.1253 0.0005 . . 60 80 VAL N 0.1142 0.0009 . . 61 81 ALA N 0.1092 0.0004 . . 62 82 LYS N 0.0911 0.0011 . . 63 83 ILE N 0.1102 0.0006 . . 64 84 PHE N 0.0969 0.0011 . . stop_ save_ save_NOE_600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H,15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Bet v 4' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 HIS 0.1380 0.0050 6 GLN 0.5160 0.0520 9 ALA 0.7460 0.0070 10 GLU 0.7150 0.0090 11 ARG 0.7940 0.0250 12 GLU 0.7990 0.0070 14 ILE 0.8010 0.0180 16 LYS 0.8060 0.0060 17 ARG 0.7700 0.0130 18 PHE 0.7400 0.0230 20 ALA 0.7750 0.0050 21 ASN 0.7800 0.0040 22 GLY 0.7780 0.0020 23 ASP 0.7720 0.0100 24 GLY 0.7790 0.0660 25 LYS 0.7710 0.0120 26 ILE 0.7900 0.0150 27 SER 0.7680 0.0080 28 ALA 0.8140 0.0180 30 GLU 0.7850 0.0120 31 LEU 0.7600 0.0090 32 GLY 0.7720 0.0200 34 ALA 0.7510 0.0150 35 LEU 0.7880 0.0090 36 LYS 0.7410 0.0070 37 THR 0.7600 0.0100 38 LEU 0.7220 0.0140 39 GLY 0.6010 0.0070 40 SER 0.4950 0.0070 41 ILE 0.4710 0.0060 42 THR 0.6650 0.0060 45 GLU 0.7630 0.0170 48 HIS 0.7520 0.0200 50 MET 0.7580 0.0080 51 ALA 0.7780 0.0180 52 GLU 0.7530 0.0160 53 ILE 0.7490 0.0190 54 ASP 0.7670 0.0110 56 ASP 0.7520 0.0150 57 GLY 0.7730 0.0150 58 ASP 0.8150 0.0180 59 GLY 0.8430 0.0090 60 PHE 0.7920 0.0180 61 ILE 0.7990 0.0070 62 SER 0.7430 0.0170 63 PHE 0.8540 0.0140 64 GLN 0.8140 0.0020 66 PHE 0.8270 0.0090 68 ASP 0.7430 0.0310 69 PHE 0.7940 0.0200 70 GLY 0.7130 0.0310 71 ARG 0.7560 0.0120 72 ALA 0.7530 0.0400 73 ASN 0.7080 0.0480 74 ARG 0.6390 0.0090 75 GLY 0.6990 0.0240 76 LEU 0.7200 0.0190 77 LEU 0.6780 0.0300 78 LYS 0.7010 0.0130 80 VAL 0.6900 0.0330 81 ALA 0.6680 0.0040 82 LYS 0.7430 0.0380 83 ILE 0.5590 0.0150 84 PHE 0.5270 0.0070 stop_ save_ save_NOE_750 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H,15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'Bet v 4' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 HIS 0.2950 0.0010 6 GLN 0.5500 0.0040 9 ALA 0.7260 0.0150 10 GLU 0.8070 0.0230 11 ARG 0.8150 0.0170 12 GLU 0.7870 0.0250 14 ILE 0.8040 0.0390 16 LYS 0.8160 0.0060 17 ARG 0.8390 0.0050 18 PHE 0.7930 0.0040 20 ALA 0.8400 0.0180 21 ASN 0.8080 0.0010 22 GLY 0.8440 0.0040 23 ASP 0.8660 0.0090 24 GLY 0.8300 0.0250 25 LYS 0.8150 0.0080 26 ILE 0.8370 0.0250 27 SER 0.8370 0.0210 28 ALA 0.8400 0.0060 30 GLU 0.8190 0.0150 31 LEU 0.8440 0.0110 32 GLY 0.8300 0.0120 34 ALA 0.7880 0.0080 35 LEU 0.7910 0.0060 36 LYS 0.8100 0.0240 37 THR 0.8090 0.0140 38 LEU 0.7360 0.0090 39 GLY 0.6610 0.0010 40 SER 0.5700 0.0000 41 ILE 0.5500 0.0100 42 THR 0.6550 0.0010 45 GLU 0.7770 0.0120 48 HIS 0.7960 0.0130 50 MET 0.8020 0.0070 51 ALA 0.8320 0.0110 52 GLU 0.8240 0.0010 53 ILE 0.8180 0.0100 54 ASP 0.8430 0.0060 56 ASP 0.8400 0.0020 57 GLY 0.8410 0.0070 58 ASP 0.8520 0.0010 59 GLY 0.8380 0.0220 60 PHE 0.8090 0.0220 61 ILE 0.8000 0.0100 62 SER 0.8160 0.0120 63 PHE 0.7870 0.0320 64 GLN 0.8540 0.0190 66 PHE 0.8580 0.0080 68 ASP 0.8020 0.0070 69 PHE 0.8200 0.0110 70 GLY 0.8240 0.0050 71 ARG 0.8710 0.0020 72 ALA 0.7420 0.0260 73 ASN 0.7570 0.0050 74 ARG 0.7420 0.0150 75 GLY 0.7590 0.0210 76 LEU 0.7310 0.0050 77 LEU 0.7460 0.0240 78 LYS 0.7090 0.0010 80 VAL 0.7010 0.0290 81 ALA 0.7130 0.0070 82 LYS 0.7050 0.0200 83 ILE 0.6260 0.0120 84 PHE 0.6530 0.0120 stop_ save_