data_19552 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Blo t 19, a minor dust mite allergen from Blomia tropicalis. ; _BMRB_accession_number 19552 _BMRB_flat_file_name bmr19552.str _Entry_type original _Submission_date 2013-10-15 _Accession_date 2013-10-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The data from this entry were used to determine structure of Blo t 19. Due to Proline isomerization, Blo t 19 spectrum has degenerate resonances for a stretch of six residues in its C-terminus. These two populations have varying intensities and are unambiguously assigned as major and minor population. Solution structure is calculated for the Major population. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik Mandar T . 2 Naik Nandita . . 3 Huang Tai-huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 382 "13C chemical shifts" 270 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-17 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19553 'Blo 1 12 CBD domain' stop_ _Original_release_date 2014-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Blo 1 19' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik Mandar . . 2 Naik Nandita . . 3 Kuo I-Chun . . 4 Liao You-Di . . 5 Huang Tai-huang . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Blo t 19, a minor dust mite allergen from Blomia tropicalis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Blo t 19, major conformer' $Blo_t_19 'Blo t 19, minor conformer' $Blo_t_19 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_Blo_t_19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Blo_t_19 _Molecular_mass 6945.848 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSALDFTSCARMNDGALGAK VAQAACISSCKFQNCGTGHC ERRGGRPTCVCSRCGNGGGE WPNLPSRG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 LEU 5 ASP 6 PHE 7 THR 8 SER 9 CYS 10 ALA 11 ARG 12 MET 13 ASN 14 ASP 15 GLY 16 ALA 17 LEU 18 GLY 19 ALA 20 LYS 21 VAL 22 ALA 23 GLN 24 ALA 25 ALA 26 CYS 27 ILE 28 SER 29 SER 30 CYS 31 LYS 32 PHE 33 GLN 34 ASN 35 CYS 36 GLY 37 THR 38 GLY 39 HIS 40 CYS 41 GLU 42 ARG 43 ARG 44 GLY 45 GLY 46 ARG 47 PRO 48 THR 49 CYS 50 VAL 51 CYS 52 SER 53 ARG 54 CYS 55 GLY 56 ASN 57 GLY 58 GLY 59 GLY 60 GLU 61 TRP 62 PRO 63 ASN 64 LEU 65 PRO 66 SER 67 ARG 68 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2MFJ "Solution Structure Of Blo T 19, A Minor Dust Mite Allergen From Blomia Tropicalis" 100.00 68 100.00 100.00 5.76e-40 GB AHG97583 "Blo t 19 allergen, partial [Blomia tropicalis]" 97.06 70 100.00 100.00 8.35e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $Blo_t_19 'Storage mite' 40697 Eukaryota Metazoa Blomia tropicalis 'Blo t 19' 'House dust mite Blomia tropicalis (Taxon identifier 40697)' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $Blo_t_19 'recombinant technology' . Escherichia coli BL21 BL21(DE3) pGEX4T-1 'Protein was expressed as GST-fusion and purified by affinity chromatography. It was refolded by glutathione redox couple, subject to proteolysis and finally separated from GST by gel filtration.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN _Saveframe_category sample _Sample_type solution _Details '13C, 15N Blo t 19' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Blo_t_19 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_N _Saveframe_category sample _Sample_type solution _Details '15N Blo t 19' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Blo_t_19 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Unlabeled _Saveframe_category sample _Sample_type solution _Details 'Blo t 19' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Blo_t_19 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Phage _Saveframe_category sample _Sample_type 'filamentous virus' _Details '15N Blo t 19 in Pf1 phage alignment medium.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Blo_t_19 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Pf1 phage' 15 mg/ml 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.34 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $CN save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $CN save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CN save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CN save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $CN save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $CN save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CN save_ save_2D-hbCBcgcdHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-hbCBcgcdHD _Sample_label $CN save_ save_2D-hbCBcgcdceHE_12 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-hbCBcgcdceHE _Sample_label $CN save_ save_2D-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label $Unlabeled save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $N save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabeled save_ save_3D_1H-13C_NOESYHSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESYHSQC' _Sample_label $CN save_ save_3D_1H-15N_NOESYHSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESYHSQC' _Sample_label $CN save_ save_2D_1H-15N_IPAP_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $Phage save_ ####################### # Sample conditions # ####################### save_Default _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH pressure 1 . atm temperature 295 0.1 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_Major_Conformer _Saveframe_category assigned_chemical_shifts _Details 'Resonance for residues between 59 to 64 were degenerate. The strong intensity population is called Major Conformer.' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' 2D-hbCBcgcdHD 2D-hbCBcgcdceHE '3D 1H-15N TOCSY' '3D 1H-13C NOESYHSQC' '3D 1H-15N NOESYHSQC' stop_ loop_ _Sample_label $N $CN stop_ _Sample_conditions_label $Default _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Blo t 19, major conformer' _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 1 GLY HA2 H 3.944 0.020 2 2 1 1 GLY HA3 H 3.944 0.020 2 3 1 1 GLY C C 170.238 0.400 1 4 1 1 GLY CA C 43.504 0.400 1 5 2 2 SER H H 8.666 0.020 1 6 2 2 SER HA H 4.612 0.020 1 7 2 2 SER HB2 H 3.884 0.020 2 8 2 2 SER HB3 H 3.884 0.020 2 9 2 2 SER C C 173.852 0.400 1 10 2 2 SER CA C 58.197 0.400 1 11 2 2 SER CB C 64.529 0.400 1 12 2 2 SER N N 115.948 0.400 1 13 3 3 ALA H H 8.433 0.020 1 14 3 3 ALA HA H 4.442 0.020 1 15 3 3 ALA HB H 1.383 0.020 1 16 3 3 ALA C C 176.714 0.400 1 17 3 3 ALA CA C 52.473 0.400 1 18 3 3 ALA CB C 19.661 0.400 1 19 3 3 ALA N N 126.294 0.400 1 20 4 4 LEU H H 8.165 0.020 1 21 4 4 LEU HA H 4.567 0.020 1 22 4 4 LEU HB2 H 1.102 0.020 2 23 4 4 LEU HB3 H 1.450 0.020 2 24 4 4 LEU HG H 1.569 0.020 1 25 4 4 LEU HD1 H 0.889 0.020 2 26 4 4 LEU HD2 H 0.856 0.020 2 27 4 4 LEU C C 176.271 0.400 1 28 4 4 LEU CA C 54.564 0.400 1 29 4 4 LEU CB C 43.766 0.400 1 30 4 4 LEU CG C 26.928 0.400 1 31 4 4 LEU CD1 C 25.351 0.400 1 32 4 4 LEU CD2 C 24.239 0.400 1 33 4 4 LEU N N 121.327 0.400 1 34 5 5 ASP H H 8.097 0.020 1 35 5 5 ASP HA H 4.621 0.020 1 36 5 5 ASP HB2 H 2.790 0.020 2 37 5 5 ASP HB3 H 2.710 0.020 2 38 5 5 ASP C C 176.301 0.400 1 39 5 5 ASP CA C 53.098 0.400 1 40 5 5 ASP CB C 42.169 0.400 1 41 5 5 ASP N N 119.103 0.400 1 42 6 6 PHE H H 8.841 0.020 1 43 6 6 PHE HA H 5.139 0.020 1 44 6 6 PHE HB2 H 2.873 0.020 2 45 6 6 PHE HB3 H 3.598 0.020 2 46 6 6 PHE HD1 H 7.240 0.020 1 47 6 6 PHE HD2 H 7.240 0.020 1 48 6 6 PHE HE1 H 7.353 0.020 1 49 6 6 PHE HE2 H 7.353 0.020 1 50 6 6 PHE HZ H 7.257 0.020 1 51 6 6 PHE C C 176.266 0.400 1 52 6 6 PHE CA C 57.768 0.400 1 53 6 6 PHE CB C 39.425 0.400 1 54 6 6 PHE CD1 C 131.624 0.400 1 55 6 6 PHE CD2 C 131.624 0.400 1 56 6 6 PHE CE1 C 129.603 0.400 1 57 6 6 PHE CE2 C 129.603 0.400 1 58 6 6 PHE CZ C 129.535 0.400 1 59 6 6 PHE N N 123.716 0.400 1 60 7 7 THR H H 8.809 0.020 1 61 7 7 THR HA H 4.590 0.020 1 62 7 7 THR HB H 4.241 0.020 1 63 7 7 THR HG2 H 1.254 0.020 1 64 7 7 THR C C 177.294 0.400 1 65 7 7 THR CA C 63.423 0.400 1 66 7 7 THR CB C 70.175 0.400 1 67 7 7 THR CG2 C 21.761 0.400 1 68 7 7 THR N N 114.338 0.400 1 69 8 8 SER H H 9.657 0.020 1 70 8 8 SER HA H 4.158 0.020 1 71 8 8 SER HB2 H 3.676 0.020 2 72 8 8 SER HB3 H 3.676 0.020 2 73 8 8 SER C C 175.146 0.400 1 74 8 8 SER CA C 62.906 0.400 1 75 8 8 SER CB C 62.807 0.400 1 76 8 8 SER N N 122.221 0.400 1 77 9 9 CYS H H 8.694 0.020 1 78 9 9 CYS HA H 4.748 0.020 1 79 9 9 CYS HB2 H 2.641 0.020 2 80 9 9 CYS HB3 H 3.496 0.020 2 81 9 9 CYS C C 174.389 0.400 1 82 9 9 CYS CA C 57.155 0.400 1 83 9 9 CYS CB C 41.841 0.400 1 84 9 9 CYS N N 113.381 0.400 1 85 10 10 ALA H H 7.344 0.020 1 86 10 10 ALA HA H 3.934 0.020 1 87 10 10 ALA HB H 1.615 0.020 1 88 10 10 ALA C C 179.432 0.400 1 89 10 10 ALA CA C 56.491 0.400 1 90 10 10 ALA CB C 19.361 0.400 1 91 10 10 ALA N N 123.467 0.400 1 92 11 11 ARG H H 9.161 0.020 1 93 11 11 ARG HA H 4.425 0.020 1 94 11 11 ARG HB2 H 2.322 0.020 2 95 11 11 ARG HB3 H 2.322 0.020 2 96 11 11 ARG HG2 H 1.711 0.020 2 97 11 11 ARG HG3 H 1.711 0.020 2 98 11 11 ARG HD2 H 3.154 0.020 2 99 11 11 ARG HD3 H 3.154 0.020 2 100 11 11 ARG HE H 7.809 0.020 1 101 11 11 ARG C C 177.471 0.400 1 102 11 11 ARG CA C 56.619 0.400 1 103 11 11 ARG CB C 29.728 0.400 1 104 11 11 ARG CG C 27.212 0.400 1 105 11 11 ARG CD C 43.695 0.400 1 106 11 11 ARG N N 114.563 0.400 1 107 11 11 ARG NE N 84.344 0.400 1 108 12 12 MET H H 7.976 0.020 1 109 12 12 MET HA H 3.819 0.020 1 110 12 12 MET HB2 H 2.359 0.020 2 111 12 12 MET HB3 H 1.984 0.020 2 112 12 12 MET HG2 H 2.358 0.020 2 113 12 12 MET HG3 H 2.650 0.020 2 114 12 12 MET HE H 1.925 0.020 1 115 12 12 MET C C 175.125 0.400 1 116 12 12 MET CA C 59.617 0.400 1 117 12 12 MET CB C 32.017 0.400 1 118 12 12 MET CG C 30.024 0.400 1 119 12 12 MET CE C 16.920 0.400 1 120 12 12 MET N N 115.606 0.400 1 121 13 13 ASN H H 8.714 0.020 1 122 13 13 ASN HA H 5.102 0.020 1 123 13 13 ASN HB2 H 3.188 0.020 2 124 13 13 ASN HB3 H 2.595 0.020 2 125 13 13 ASN HD21 H 6.826 0.020 2 126 13 13 ASN HD22 H 7.825 0.020 2 127 13 13 ASN C C 175.540 0.400 1 128 13 13 ASN CA C 53.516 0.400 1 129 13 13 ASN CB C 39.326 0.400 1 130 13 13 ASN N N 117.664 0.400 1 131 13 13 ASN ND2 N 111.737 0.400 1 132 14 14 ASP H H 8.057 0.020 1 133 14 14 ASP HA H 4.894 0.020 1 134 14 14 ASP HB2 H 2.979 0.020 2 135 14 14 ASP HB3 H 2.743 0.020 2 136 14 14 ASP C C 176.553 0.400 1 137 14 14 ASP CA C 53.211 0.400 1 138 14 14 ASP CB C 39.655 0.400 1 139 14 14 ASP N N 123.427 0.400 1 140 15 15 GLY H H 7.833 0.020 1 141 15 15 GLY HA2 H 3.952 0.020 2 142 15 15 GLY HA3 H 4.389 0.020 2 143 15 15 GLY C C 173.718 0.400 1 144 15 15 GLY CA C 44.536 0.400 1 145 15 15 GLY N N 108.142 0.400 1 146 16 16 ALA H H 8.706 0.020 1 147 16 16 ALA HA H 4.201 0.020 1 148 16 16 ALA HB H 1.516 0.020 1 149 16 16 ALA C C 181.227 0.400 1 150 16 16 ALA CA C 55.357 0.400 1 151 16 16 ALA CB C 18.438 0.400 1 152 16 16 ALA N N 124.207 0.400 1 153 17 17 LEU H H 8.696 0.020 1 154 17 17 LEU HA H 4.273 0.020 1 155 17 17 LEU HB2 H 1.772 0.020 2 156 17 17 LEU HB3 H 1.772 0.020 2 157 17 17 LEU HG H 1.699 0.020 1 158 17 17 LEU HD1 H 1.017 0.020 2 159 17 17 LEU HD2 H 0.985 0.020 2 160 17 17 LEU C C 179.193 0.400 1 161 17 17 LEU CA C 57.614 0.400 1 162 17 17 LEU CB C 41.410 0.400 1 163 17 17 LEU CG C 27.252 0.400 1 164 17 17 LEU CD1 C 24.099 0.400 1 165 17 17 LEU CD2 C 24.492 0.400 1 166 17 17 LEU N N 118.708 0.400 1 167 18 18 GLY H H 7.612 0.020 1 168 18 18 GLY HA2 H 3.630 0.020 2 169 18 18 GLY HA3 H 3.998 0.020 2 170 18 18 GLY C C 175.408 0.400 1 171 18 18 GLY CA C 47.877 0.400 1 172 18 18 GLY N N 107.929 0.400 1 173 19 19 ALA H H 7.974 0.020 1 174 19 19 ALA HA H 4.026 0.020 1 175 19 19 ALA HB H 1.579 0.020 1 176 19 19 ALA C C 180.791 0.400 1 177 19 19 ALA CA C 56.169 0.400 1 178 19 19 ALA CB C 18.220 0.400 1 179 19 19 ALA N N 121.305 0.400 1 180 20 20 LYS H H 7.584 0.020 1 181 20 20 LYS HA H 4.199 0.020 1 182 20 20 LYS HB2 H 2.097 0.020 2 183 20 20 LYS HB3 H 2.097 0.020 2 184 20 20 LYS HG2 H 1.712 0.020 2 185 20 20 LYS HG3 H 1.556 0.020 2 186 20 20 LYS HD2 H 1.775 0.020 2 187 20 20 LYS HD3 H 1.775 0.020 2 188 20 20 LYS HE2 H 3.054 0.020 2 189 20 20 LYS HE3 H 3.054 0.020 2 190 20 20 LYS C C 179.882 0.400 1 191 20 20 LYS CA C 59.545 0.400 1 192 20 20 LYS CB C 32.808 0.400 1 193 20 20 LYS CG C 25.169 0.400 1 194 20 20 LYS CD C 29.652 0.400 1 195 20 20 LYS CE C 42.122 0.400 1 196 20 20 LYS N N 119.157 0.400 1 197 21 21 VAL H H 8.472 0.020 1 198 21 21 VAL HA H 3.800 0.020 1 199 21 21 VAL HB H 2.209 0.020 1 200 21 21 VAL HG1 H 1.063 0.020 2 201 21 21 VAL HG2 H 1.145 0.020 2 202 21 21 VAL C C 178.980 0.400 1 203 21 21 VAL CA C 66.162 0.400 1 204 21 21 VAL CB C 32.062 0.400 1 205 21 21 VAL CG1 C 20.939 0.400 1 206 21 21 VAL CG2 C 22.333 0.400 1 207 21 21 VAL N N 122.484 0.400 1 208 22 22 ALA H H 8.750 0.020 1 209 22 22 ALA HA H 4.452 0.020 1 210 22 22 ALA HB H 1.582 0.020 1 211 22 22 ALA C C 178.351 0.400 1 212 22 22 ALA CA C 54.379 0.400 1 213 22 22 ALA CB C 19.355 0.400 1 214 22 22 ALA N N 124.043 0.400 1 215 23 23 GLN H H 7.950 0.020 1 216 23 23 GLN HA H 4.036 0.020 1 217 23 23 GLN HB2 H 2.290 0.020 2 218 23 23 GLN HB3 H 2.239 0.020 2 219 23 23 GLN HG2 H 2.520 0.020 2 220 23 23 GLN HG3 H 2.520 0.020 2 221 23 23 GLN HE21 H 7.108 0.020 2 222 23 23 GLN HE22 H 6.833 0.020 2 223 23 23 GLN C C 178.377 0.400 1 224 23 23 GLN CA C 59.385 0.400 1 225 23 23 GLN CB C 28.577 0.400 1 226 23 23 GLN CG C 33.688 0.400 1 227 23 23 GLN N N 117.277 0.400 1 228 23 23 GLN NE2 N 112.158 0.400 1 229 24 24 ALA H H 7.833 0.020 1 230 24 24 ALA HA H 4.163 0.020 1 231 24 24 ALA HB H 1.567 0.020 1 232 24 24 ALA C C 180.653 0.400 1 233 24 24 ALA CA C 55.228 0.400 1 234 24 24 ALA CB C 18.011 0.400 1 235 24 24 ALA N N 119.981 0.400 1 236 25 25 ALA H H 8.459 0.020 1 237 25 25 ALA HA H 4.227 0.020 1 238 25 25 ALA HB H 1.711 0.020 1 239 25 25 ALA C C 180.617 0.400 1 240 25 25 ALA CA C 55.126 0.400 1 241 25 25 ALA CB C 18.105 0.400 1 242 25 25 ALA N N 122.799 0.400 1 243 26 26 CYS H H 8.691 0.020 1 244 26 26 CYS HA H 4.713 0.020 1 245 26 26 CYS HB2 H 2.662 0.020 2 246 26 26 CYS HB3 H 2.662 0.020 2 247 26 26 CYS C C 175.945 0.400 1 248 26 26 CYS CA C 55.572 0.400 1 249 26 26 CYS CB C 36.331 0.400 1 250 26 26 CYS N N 118.932 0.400 1 251 27 27 ILE H H 8.617 0.020 1 252 27 27 ILE HA H 3.333 0.020 1 253 27 27 ILE HB H 1.911 0.020 1 254 27 27 ILE HG12 H 1.204 0.020 2 255 27 27 ILE HG13 H 1.886 0.020 2 256 27 27 ILE HG2 H 0.994 0.020 1 257 27 27 ILE HD1 H 1.005 0.020 1 258 27 27 ILE C C 178.580 0.400 1 259 27 27 ILE CA C 67.141 0.400 1 260 27 27 ILE CB C 37.993 0.400 1 261 27 27 ILE CG1 C 30.769 0.400 1 262 27 27 ILE CG2 C 17.705 0.400 1 263 27 27 ILE CD1 C 13.986 0.400 1 264 27 27 ILE N N 120.719 0.400 1 265 28 28 SER H H 7.979 0.020 1 266 28 28 SER HA H 4.024 0.020 1 267 28 28 SER HB2 H 4.167 0.020 2 268 28 28 SER HB3 H 4.167 0.020 2 269 28 28 SER C C 176.950 0.400 1 270 28 28 SER CA C 62.789 0.400 1 271 28 28 SER CB C 62.250 0.400 1 272 28 28 SER N N 113.943 0.400 1 273 29 29 SER H H 8.398 0.020 1 274 29 29 SER HA H 4.368 0.020 1 275 29 29 SER HB2 H 4.167 0.020 2 276 29 29 SER HB3 H 4.167 0.020 2 277 29 29 SER C C 178.416 0.400 1 278 29 29 SER CA C 61.091 0.400 1 279 29 29 SER CB C 63.329 0.400 1 280 29 29 SER N N 117.700 0.400 1 281 30 30 CYS H H 8.847 0.020 1 282 30 30 CYS HA H 4.446 0.020 1 283 30 30 CYS HB2 H 2.647 0.020 2 284 30 30 CYS HB3 H 2.647 0.020 2 285 30 30 CYS C C 177.681 0.400 1 286 30 30 CYS CA C 58.035 0.400 1 287 30 30 CYS CB C 36.392 0.400 1 288 30 30 CYS N N 120.023 0.400 1 289 31 31 LYS H H 8.640 0.020 1 290 31 31 LYS HA H 4.538 0.020 1 291 31 31 LYS HB2 H 1.975 0.020 2 292 31 31 LYS HB3 H 1.975 0.020 2 293 31 31 LYS HG2 H 1.466 0.020 2 294 31 31 LYS HG3 H 1.588 0.020 2 295 31 31 LYS HD2 H 1.705 0.020 2 296 31 31 LYS HD3 H 1.705 0.020 2 297 31 31 LYS HE2 H 2.973 0.020 2 298 31 31 LYS HE3 H 2.973 0.020 2 299 31 31 LYS C C 181.518 0.400 1 300 31 31 LYS CA C 59.789 0.400 1 301 31 31 LYS CB C 31.860 0.400 1 302 31 31 LYS CG C 25.271 0.400 1 303 31 31 LYS CD C 29.430 0.400 1 304 31 31 LYS CE C 42.157 0.400 1 305 31 31 LYS N N 124.288 0.400 1 306 32 32 PHE H H 8.033 0.020 1 307 32 32 PHE HA H 4.513 0.020 1 308 32 32 PHE HB2 H 3.472 0.020 2 309 32 32 PHE HB3 H 3.357 0.020 2 310 32 32 PHE HD1 H 7.386 0.020 1 311 32 32 PHE HD2 H 7.386 0.020 1 312 32 32 PHE HE1 H 7.375 0.020 1 313 32 32 PHE HE2 H 7.375 0.020 1 314 32 32 PHE C C 176.834 0.400 1 315 32 32 PHE CA C 60.721 0.400 1 316 32 32 PHE CB C 38.682 0.400 1 317 32 32 PHE CD1 C 132.527 0.400 1 318 32 32 PHE CD2 C 132.527 0.400 1 319 32 32 PHE CE1 C 131.534 0.400 1 320 32 32 PHE CE2 C 131.534 0.400 1 321 32 32 PHE N N 121.183 0.400 1 322 33 33 GLN H H 7.482 0.020 1 323 33 33 GLN HA H 4.450 0.020 1 324 33 33 GLN HB2 H 2.169 0.020 2 325 33 33 GLN HB3 H 2.169 0.020 2 326 33 33 GLN HG2 H 2.446 0.020 2 327 33 33 GLN HG3 H 2.637 0.020 2 328 33 33 GLN HE21 H 7.108 0.020 2 329 33 33 GLN HE22 H 7.570 0.020 2 330 33 33 GLN C C 174.236 0.400 1 331 33 33 GLN CA C 55.176 0.400 1 332 33 33 GLN CB C 29.401 0.400 1 333 33 33 GLN CG C 34.489 0.400 1 334 33 33 GLN N N 116.602 0.400 1 335 33 33 GLN NE2 N 112.051 0.400 1 336 34 34 ASN H H 8.053 0.020 1 337 34 34 ASN HA H 4.441 0.020 1 338 34 34 ASN HB2 H 2.897 0.020 2 339 34 34 ASN HB3 H 3.265 0.020 2 340 34 34 ASN HD21 H 7.581 0.020 2 341 34 34 ASN HD22 H 6.924 0.020 2 342 34 34 ASN C C 174.477 0.400 1 343 34 34 ASN CA C 54.625 0.400 1 344 34 34 ASN CB C 36.774 0.400 1 345 34 34 ASN N N 113.176 0.400 1 346 34 34 ASN ND2 N 112.375 0.400 1 347 35 35 CYS H H 8.207 0.020 1 348 35 35 CYS HA H 5.286 0.020 1 349 35 35 CYS HB2 H 3.052 0.020 2 350 35 35 CYS HB3 H 3.404 0.020 2 351 35 35 CYS C C 174.469 0.400 1 352 35 35 CYS CA C 55.882 0.400 1 353 35 35 CYS CB C 46.807 0.400 1 354 35 35 CYS N N 115.883 0.400 1 355 36 36 GLY H H 8.323 0.020 1 356 36 36 GLY HA2 H 3.979 0.020 2 357 36 36 GLY HA3 H 3.786 0.020 2 358 36 36 GLY C C 173.089 0.400 1 359 36 36 GLY CA C 46.750 0.400 1 360 36 36 GLY N N 109.186 0.400 1 361 37 37 THR H H 7.840 0.020 1 362 37 37 THR HA H 4.488 0.020 1 363 37 37 THR HB H 4.213 0.020 1 364 37 37 THR HG2 H 0.988 0.020 1 365 37 37 THR C C 171.669 0.400 1 366 37 37 THR CA C 60.637 0.400 1 367 37 37 THR CB C 68.679 0.400 1 368 37 37 THR CG2 C 18.933 0.400 1 369 37 37 THR N N 111.632 0.400 1 370 38 38 GLY H H 7.900 0.020 1 371 38 38 GLY HA2 H 5.052 0.020 2 372 38 38 GLY HA3 H 4.113 0.020 2 373 38 38 GLY C C 171.421 0.400 1 374 38 38 GLY CA C 46.735 0.400 1 375 38 38 GLY N N 107.766 0.400 1 376 39 39 HIS H H 8.556 0.020 1 377 39 39 HIS HA H 4.984 0.020 1 378 39 39 HIS HB2 H 3.279 0.020 2 379 39 39 HIS HB3 H 3.279 0.020 2 380 39 39 HIS HD2 H 7.100 0.020 1 381 39 39 HIS HE1 H 8.403 0.020 1 382 39 39 HIS C C 172.300 0.400 1 383 39 39 HIS CA C 55.280 0.400 1 384 39 39 HIS CB C 32.062 0.400 1 385 39 39 HIS CD2 C 120.082 0.400 1 386 39 39 HIS CE1 C 135.910 0.400 1 387 39 39 HIS N N 114.736 0.400 1 388 40 40 CYS H H 9.171 0.020 1 389 40 40 CYS HA H 5.548 0.020 1 390 40 40 CYS HB2 H 2.946 0.020 2 391 40 40 CYS HB3 H 3.567 0.020 2 392 40 40 CYS C C 175.262 0.400 1 393 40 40 CYS CA C 53.750 0.400 1 394 40 40 CYS CB C 40.792 0.400 1 395 40 40 CYS N N 120.829 0.400 1 396 41 41 GLU H H 9.526 0.020 1 397 41 41 GLU HA H 4.736 0.020 1 398 41 41 GLU HB2 H 1.819 0.020 2 399 41 41 GLU HB3 H 2.195 0.020 2 400 41 41 GLU HG2 H 2.387 0.020 2 401 41 41 GLU HG3 H 2.387 0.020 2 402 41 41 GLU C C 174.513 0.400 1 403 41 41 GLU CA C 55.025 0.400 1 404 41 41 GLU CB C 34.294 0.400 1 405 41 41 GLU CG C 36.142 0.400 1 406 41 41 GLU N N 121.498 0.400 1 407 42 42 ARG H H 9.092 0.020 1 408 42 42 ARG HA H 4.695 0.020 1 409 42 42 ARG HB2 H 1.784 0.020 2 410 42 42 ARG HB3 H 1.658 0.020 2 411 42 42 ARG HG2 H 1.399 0.020 2 412 42 42 ARG HG3 H 1.512 0.020 2 413 42 42 ARG HD2 H 3.155 0.020 2 414 42 42 ARG HD3 H 3.155 0.020 2 415 42 42 ARG HE H 7.317 0.020 1 416 42 42 ARG C C 175.923 0.400 1 417 42 42 ARG CA C 56.011 0.400 1 418 42 42 ARG CB C 30.394 0.400 1 419 42 42 ARG CG C 28.116 0.400 1 420 42 42 ARG CD C 43.602 0.400 1 421 42 42 ARG N N 123.685 0.400 1 422 42 42 ARG NE N 84.660 0.400 1 423 43 43 ARG H H 8.327 0.020 1 424 43 43 ARG HA H 4.756 0.020 1 425 43 43 ARG HB2 H 2.013 0.020 2 426 43 43 ARG HB3 H 2.013 0.020 2 427 43 43 ARG HG2 H 1.662 0.020 2 428 43 43 ARG HG3 H 1.662 0.020 2 429 43 43 ARG HD2 H 3.315 0.020 2 430 43 43 ARG HD3 H 3.315 0.020 2 431 43 43 ARG HE H 7.432 0.020 1 432 43 43 ARG C C 177.302 0.400 1 433 43 43 ARG CA C 55.066 0.400 1 434 43 43 ARG CB C 31.982 0.400 1 435 43 43 ARG CG C 27.199 0.400 1 436 43 43 ARG CD C 43.782 0.400 1 437 43 43 ARG N N 124.944 0.400 1 438 43 43 ARG NE N 84.192 0.400 1 439 44 44 GLY H H 9.479 0.020 1 440 44 44 GLY HA2 H 3.903 0.020 2 441 44 44 GLY HA3 H 3.903 0.020 2 442 44 44 GLY C C 175.739 0.400 1 443 44 44 GLY CA C 47.205 0.400 1 444 44 44 GLY N N 118.484 0.400 1 445 45 45 GLY H H 8.602 0.020 1 446 45 45 GLY HA2 H 3.650 0.020 2 447 45 45 GLY HA3 H 4.281 0.020 2 448 45 45 GLY C C 173.882 0.400 1 449 45 45 GLY CA C 44.950 0.400 1 450 45 45 GLY N N 104.870 0.400 1 451 46 46 ARG H H 7.794 0.020 1 452 46 46 ARG HA H 4.951 0.020 1 453 46 46 ARG HB2 H 1.834 0.020 2 454 46 46 ARG HB3 H 1.834 0.020 2 455 46 46 ARG HG2 H 1.534 0.020 2 456 46 46 ARG HG3 H 1.534 0.020 2 457 46 46 ARG HD2 H 2.852 0.020 2 458 46 46 ARG HD3 H 2.852 0.020 2 459 46 46 ARG HE H 6.979 0.020 1 460 46 46 ARG CA C 53.238 0.400 1 461 46 46 ARG CB C 31.845 0.400 1 462 46 46 ARG CG C 26.315 0.400 1 463 46 46 ARG CD C 43.412 0.400 1 464 46 46 ARG N N 120.611 0.400 1 465 46 46 ARG NE N 84.254 0.400 1 466 47 47 PRO HA H 4.485 0.020 1 467 47 47 PRO HB2 H 2.310 0.020 2 468 47 47 PRO HB3 H 2.310 0.020 2 469 47 47 PRO HG2 H 2.009 0.020 2 470 47 47 PRO HG3 H 2.009 0.020 2 471 47 47 PRO HD2 H 3.789 0.020 2 472 47 47 PRO HD3 H 3.789 0.020 2 473 47 47 PRO C C 176.600 0.400 1 474 47 47 PRO CA C 63.355 0.400 1 475 47 47 PRO CB C 32.165 0.400 1 476 47 47 PRO CG C 27.360 0.400 1 477 47 47 PRO CD C 50.978 0.400 1 478 48 48 THR H H 9.526 0.020 1 479 48 48 THR HA H 4.546 0.020 1 480 48 48 THR HB H 3.939 0.020 1 481 48 48 THR HG2 H 0.994 0.020 1 482 48 48 THR C C 171.198 0.400 1 483 48 48 THR CA C 63.415 0.400 1 484 48 48 THR CB C 71.932 0.400 1 485 48 48 THR CG2 C 21.138 0.400 1 486 48 48 THR N N 125.296 0.400 1 487 49 49 CYS H H 8.551 0.020 1 488 49 49 CYS HA H 4.969 0.020 1 489 49 49 CYS HB2 H 3.120 0.020 2 490 49 49 CYS HB3 H 2.701 0.020 2 491 49 49 CYS C C 172.343 0.400 1 492 49 49 CYS CA C 54.970 0.400 1 493 49 49 CYS CB C 36.652 0.400 1 494 49 49 CYS N N 126.782 0.400 1 495 50 50 VAL H H 8.834 0.020 1 496 50 50 VAL HA H 4.204 0.020 1 497 50 50 VAL HB H 1.493 0.020 1 498 50 50 VAL HG1 H 0.710 0.020 2 499 50 50 VAL HG2 H 0.859 0.020 2 500 50 50 VAL C C 175.783 0.400 1 501 50 50 VAL CA C 61.364 0.400 1 502 50 50 VAL CB C 32.850 0.400 1 503 50 50 VAL CG1 C 20.202 0.400 1 504 50 50 VAL CG2 C 20.958 0.400 1 505 50 50 VAL N N 131.341 0.400 1 506 51 51 CYS H H 8.707 0.020 1 507 51 51 CYS HA H 5.551 0.020 1 508 51 51 CYS HB2 H 2.725 0.020 2 509 51 51 CYS HB3 H 3.184 0.020 2 510 51 51 CYS C C 175.266 0.400 1 511 51 51 CYS CA C 53.045 0.400 1 512 51 51 CYS CB C 37.991 0.400 1 513 51 51 CYS N N 124.963 0.400 1 514 52 52 SER H H 8.616 0.020 1 515 52 52 SER HA H 4.754 0.020 1 516 52 52 SER HB2 H 3.815 0.020 2 517 52 52 SER HB3 H 3.815 0.020 2 518 52 52 SER C C 172.533 0.400 1 519 52 52 SER CA C 57.703 0.400 1 520 52 52 SER CB C 64.838 0.400 1 521 52 52 SER N N 115.877 0.400 1 522 53 53 ARG H H 8.847 0.020 1 523 53 53 ARG HA H 4.016 0.020 1 524 53 53 ARG HB2 H 2.010 0.020 2 525 53 53 ARG HB3 H 2.010 0.020 2 526 53 53 ARG HG2 H 1.912 0.020 2 527 53 53 ARG HG3 H 1.912 0.020 2 528 53 53 ARG HD2 H 3.153 0.020 2 529 53 53 ARG HD3 H 3.153 0.020 2 530 53 53 ARG HE H 7.268 0.020 1 531 53 53 ARG C C 177.808 0.400 1 532 53 53 ARG CA C 57.008 0.400 1 533 53 53 ARG CB C 27.539 0.400 1 534 53 53 ARG CG C 27.514 0.400 1 535 53 53 ARG CD C 43.895 0.400 1 536 53 53 ARG N N 116.612 0.400 1 537 53 53 ARG NE N 84.931 0.400 1 538 54 54 CYS H H 8.785 0.020 1 539 54 54 CYS HA H 4.999 0.020 1 540 54 54 CYS HB2 H 3.284 0.020 2 541 54 54 CYS HB3 H 2.940 0.020 2 542 54 54 CYS C C 175.666 0.400 1 543 54 54 CYS CA C 56.833 0.400 1 544 54 54 CYS CB C 43.446 0.400 1 545 54 54 CYS N N 119.474 0.400 1 546 55 55 GLY H H 8.615 0.020 1 547 55 55 GLY HA2 H 4.068 0.020 2 548 55 55 GLY HA3 H 4.068 0.020 2 549 55 55 GLY C C 174.020 0.400 1 550 55 55 GLY CA C 45.636 0.400 1 551 55 55 GLY N N 110.933 0.400 1 552 56 56 ASN H H 8.587 0.020 1 553 56 56 ASN HA H 4.803 0.020 1 554 56 56 ASN HB2 H 2.845 0.020 2 555 56 56 ASN HB3 H 2.845 0.020 2 556 56 56 ASN HD21 H 7.634 0.020 2 557 56 56 ASN HD22 H 6.973 0.020 2 558 56 56 ASN C C 176.160 0.400 1 559 56 56 ASN CA C 53.236 0.400 1 560 56 56 ASN CB C 38.960 0.400 1 561 56 56 ASN N N 118.995 0.400 1 562 56 56 ASN ND2 N 112.916 0.400 1 563 57 57 GLY H H 8.584 0.020 1 564 57 57 GLY HA2 H 3.995 0.020 2 565 57 57 GLY HA3 H 3.995 0.020 2 566 57 57 GLY C C 174.914 0.400 1 567 57 57 GLY CA C 45.570 0.400 1 568 57 57 GLY N N 109.741 0.400 1 569 58 58 GLY H H 8.370 0.020 1 570 58 58 GLY HA2 H 4.030 0.020 2 571 58 58 GLY HA3 H 4.030 0.020 2 572 58 58 GLY C C 174.748 0.400 1 573 58 58 GLY CA C 45.510 0.400 1 574 58 58 GLY N N 108.896 0.400 1 575 59 59 GLY H H 8.250 0.020 1 576 59 59 GLY HA2 H 3.937 0.020 2 577 59 59 GLY HA3 H 3.937 0.020 2 578 59 59 GLY C C 173.892 0.400 1 579 59 59 GLY CA C 45.175 0.400 1 580 59 59 GLY N N 108.706 0.400 1 581 60 60 GLU H H 8.246 0.020 1 582 60 60 GLU HA H 4.272 0.020 1 583 60 60 GLU HB2 H 1.895 0.020 2 584 60 60 GLU HB3 H 1.807 0.020 2 585 60 60 GLU HG2 H 2.179 0.020 2 586 60 60 GLU HG3 H 2.105 0.020 2 587 60 60 GLU C C 175.992 0.400 1 588 60 60 GLU CA C 56.363 0.400 1 589 60 60 GLU CB C 30.385 0.400 1 590 60 60 GLU CG C 36.139 0.400 1 591 60 60 GLU N N 120.238 0.400 1 592 61 61 TRP H H 8.330 0.020 1 593 61 61 TRP HA H 5.005 0.020 1 594 61 61 TRP HB2 H 3.375 0.020 2 595 61 61 TRP HB3 H 3.180 0.020 2 596 61 61 TRP HD1 H 7.268 0.020 1 597 61 61 TRP HE1 H 10.117 0.020 1 598 61 61 TRP HE3 H 7.709 0.020 1 599 61 61 TRP HZ2 H 7.522 0.020 1 600 61 61 TRP HZ3 H 7.181 0.020 1 601 61 61 TRP HH2 H 7.190 0.020 1 602 61 61 TRP CA C 54.905 0.400 1 603 61 61 TRP CB C 29.281 0.400 1 604 61 61 TRP CD1 C 124.453 0.400 1 605 61 61 TRP CE3 C 121.174 0.400 1 606 61 61 TRP CZ2 C 114.614 0.400 1 607 61 61 TRP CZ3 C 121.078 0.400 1 608 61 61 TRP CH2 C 122.435 0.400 1 609 61 61 TRP N N 123.067 0.400 1 610 61 61 TRP NE1 N 129.130 0.400 1 611 62 62 PRO HA H 4.534 0.020 1 612 62 62 PRO HB2 H 2.019 0.020 2 613 62 62 PRO HB3 H 2.019 0.020 2 614 62 62 PRO HG2 H 2.072 0.020 2 615 62 62 PRO HG3 H 2.072 0.020 2 616 62 62 PRO HD2 H 3.696 0.020 2 617 62 62 PRO HD3 H 3.696 0.020 2 618 62 62 PRO C C 176.634 0.400 1 619 62 62 PRO CA C 63.352 0.400 1 620 62 62 PRO CB C 32.170 0.400 1 621 62 62 PRO CG C 27.452 0.400 1 622 62 62 PRO CD C 50.648 0.400 1 623 63 63 ASN H H 8.446 0.020 1 624 63 63 ASN HA H 4.732 0.020 1 625 63 63 ASN HB2 H 2.876 0.020 2 626 63 63 ASN HB3 H 2.743 0.020 2 627 63 63 ASN HD21 H 7.635 0.020 2 628 63 63 ASN HD22 H 6.993 0.020 2 629 63 63 ASN C C 174.777 0.400 1 630 63 63 ASN CA C 53.081 0.400 1 631 63 63 ASN CB C 38.965 0.400 1 632 63 63 ASN N N 118.290 0.400 1 633 63 63 ASN ND2 N 113.065 0.400 1 634 64 64 LEU H H 8.197 0.020 1 635 64 64 LEU HA H 4.695 0.020 1 636 64 64 LEU HB2 H 1.676 0.020 2 637 64 64 LEU HB3 H 1.676 0.020 2 638 64 64 LEU HG H 1.622 0.020 1 639 64 64 LEU HD1 H 0.975 0.020 2 640 64 64 LEU HD2 H 0.949 0.020 2 641 64 64 LEU CA C 53.262 0.400 1 642 64 64 LEU CB C 42.119 0.400 1 643 64 64 LEU CG C 27.261 0.400 1 644 64 64 LEU CD1 C 25.288 0.400 1 645 64 64 LEU CD2 C 23.577 0.400 1 646 64 64 LEU N N 123.853 0.400 1 647 65 65 PRO HA H 4.495 0.020 1 648 65 65 PRO HB2 H 1.960 0.020 2 649 65 65 PRO HB3 H 1.960 0.020 2 650 65 65 PRO HG2 H 2.000 0.020 2 651 65 65 PRO HG3 H 2.000 0.020 2 652 65 65 PRO HD2 H 3.596 0.020 2 653 65 65 PRO HD3 H 3.596 0.020 2 654 65 65 PRO C C 177.023 0.400 1 655 65 65 PRO CA C 63.232 0.400 1 656 65 65 PRO CB C 31.994 0.400 1 657 65 65 PRO CG C 27.549 0.400 1 658 65 65 PRO CD C 50.751 0.400 1 659 66 66 SER H H 8.434 0.020 1 660 66 66 SER HA H 4.471 0.020 1 661 66 66 SER HB2 H 3.928 0.020 2 662 66 66 SER HB3 H 3.928 0.020 2 663 66 66 SER C C 174.769 0.400 1 664 66 66 SER CA C 58.393 0.400 1 665 66 66 SER CB C 63.882 0.400 1 666 66 66 SER N N 116.096 0.400 1 667 67 67 ARG H H 8.476 0.020 1 668 67 67 ARG HA H 4.457 0.020 1 669 67 67 ARG HB2 H 1.977 0.020 2 670 67 67 ARG HB3 H 1.827 0.020 2 671 67 67 ARG HG2 H 1.704 0.020 2 672 67 67 ARG HG3 H 1.704 0.020 2 673 67 67 ARG HD2 H 3.240 0.020 2 674 67 67 ARG HD3 H 3.240 0.020 2 675 67 67 ARG HE H 7.272 0.020 1 676 67 67 ARG C C 175.819 0.400 1 677 67 67 ARG CA C 56.099 0.400 1 678 67 67 ARG CB C 30.879 0.400 1 679 67 67 ARG CG C 27.120 0.400 1 680 67 67 ARG CD C 43.429 0.400 1 681 67 67 ARG N N 123.537 0.400 1 682 67 67 ARG NE N 84.054 0.400 1 683 68 68 GLY H H 8.107 0.020 1 684 68 68 GLY HA2 H 3.805 0.020 2 685 68 68 GLY HA3 H 3.805 0.020 2 686 68 68 GLY CA C 46.214 0.400 1 687 68 68 GLY N N 116.243 0.400 1 stop_ save_ save_Minor_Conformer _Saveframe_category assigned_chemical_shifts _Details 'Resonance for residues between 59 to 64 were degenerate. The weak intensity population is called Minor Conformer.' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' 2D-hbCBcgcdHD 2D-hbCBcgcdceHE '3D 1H-15N TOCSY' '3D 1H-13C NOESYHSQC' '3D 1H-15N NOESYHSQC' stop_ loop_ _Sample_label $N $CN stop_ _Sample_conditions_label $Default _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Blo t 19, major conformer' _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 59 59 GLY C C 173.881 0.400 1 2 60 60 GLU H H 8.358 0.020 1 3 60 60 GLU HA H 4.483 0.020 1 4 60 60 GLU HB2 H 1.971 0.020 2 5 60 60 GLU HB3 H 1.971 0.020 2 6 60 60 GLU HG2 H 2.318 0.020 2 7 60 60 GLU HG3 H 2.318 0.020 2 8 60 60 GLU C C 175.469 0.400 1 9 60 60 GLU CA C 55.970 0.400 1 10 60 60 GLU CB C 30.763 0.400 1 11 60 60 GLU CG C 36.235 0.400 1 12 60 60 GLU N N 120.386 0.400 1 13 61 61 TRP H H 8.491 0.020 1 14 61 61 TRP HA H 4.535 0.020 1 15 61 61 TRP HB2 H 3.314 0.020 2 16 61 61 TRP HB3 H 3.232 0.020 2 17 61 61 TRP HD1 H 7.275 0.020 1 18 61 61 TRP HE1 H 10.280 0.020 1 19 61 61 TRP CA C 56.410 0.400 1 20 61 61 TRP CB C 30.660 0.400 1 21 61 61 TRP CD1 C 127.442 0.400 1 22 61 61 TRP N N 124.078 0.400 1 23 61 61 TRP NE1 N 130.243 0.400 1 24 62 62 PRO HA H 4.541 0.020 1 25 62 62 PRO HB2 H 1.691 0.020 2 26 62 62 PRO HB3 H 1.691 0.020 2 27 62 62 PRO C C 175.601 0.400 1 28 62 62 PRO CA C 63.860 0.400 1 29 62 62 PRO CB C 32.622 0.400 1 30 63 63 ASN H H 8.515 0.020 1 31 63 63 ASN HA H 4.606 0.020 1 32 63 63 ASN HB2 H 2.817 0.020 2 33 63 63 ASN HB3 H 2.733 0.020 2 34 63 63 ASN C C 174.435 0.400 1 35 63 63 ASN CA C 53.458 0.400 1 36 63 63 ASN CB C 38.876 0.400 1 37 63 63 ASN N N 121.997 0.400 1 38 64 64 LEU H H 8.151 0.020 1 39 64 64 LEU HA H 4.645 0.020 1 40 64 64 LEU HB2 H 1.617 0.020 2 41 64 64 LEU HB3 H 1.617 0.020 2 42 64 64 LEU HD1 H 0.944 0.020 2 43 64 64 LEU HD2 H 0.944 0.020 2 44 64 64 LEU CA C 53.004 0.400 1 45 64 64 LEU CB C 42.059 0.400 1 46 64 64 LEU CD1 C 23.444 0.400 1 47 64 64 LEU N N 123.227 0.400 1 stop_ save_