data_15756 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone chemical shift assignments of the 2FNI-3FNI module pair from human fibronectin ; _BMRB_accession_number 15756 _BMRB_flat_file_name bmr15756.str _Entry_type original _Submission_date 2008-05-06 _Accession_date 2008-05-06 _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 Vakonakis Ioannis . . 2 Campbell Iain D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 88 "13C chemical shifts" 160 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-01 update BMRB 'complete entry citation' 2009-04-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Motogenic sites in human fibronectin are masked by long range interactions' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19366708 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vakonakis Ioannis . . 2 Staunton David . . 3 Ellis Ian R. . 4 Sarkies Peter . . 5 Flanagan Aleksandra . . 6 Schor Ana M. . 7 Schor Seth L. . 8 Campbell Iain D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15668 _Page_last 15675 _Year 2009 _Details . loop_ _Keyword 'cell migration' fibronectin 'protein interactions' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 2-3F1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $2F13F1 stop_ _System_molecular_weight 10035.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 protein stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_2F13F1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 2F13F1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Extracellular matrix component' 'Structural protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; EETCFDKYTGNTYRVGDTYE RPKDSMIWDCTCIGAGRGRI SCTIANRCHEGGQSYKIGDT WRRPHETGGYMLECVCLGNG KGEWTCKPI ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLU 3 THR 4 CYS 5 PHE 6 ASP 7 LYS 8 TYR 9 THR 10 GLY 11 ASN 12 THR 13 TYR 14 ARG 15 VAL 16 GLY 17 ASP 18 THR 19 TYR 20 GLU 21 ARG 22 PRO 23 LYS 24 ASP 25 SER 26 MET 27 ILE 28 TRP 29 ASP 30 CYS 31 THR 32 CYS 33 ILE 34 GLY 35 ALA 36 GLY 37 ARG 38 GLY 39 ARG 40 ILE 41 SER 42 CYS 43 THR 44 ILE 45 ALA 46 ASN 47 ARG 48 CYS 49 HIS 50 GLU 51 GLY 52 GLY 53 GLN 54 SER 55 TYR 56 LYS 57 ILE 58 GLY 59 ASP 60 THR 61 TRP 62 ARG 63 ARG 64 PRO 65 HIS 66 GLU 67 THR 68 GLY 69 GLY 70 TYR 71 MET 72 LEU 73 GLU 74 CYS 75 VAL 76 CYS 77 LEU 78 GLY 79 ASN 80 GLY 81 LYS 82 GLY 83 GLU 84 TRP 85 THR 86 CYS 87 LYS 88 PRO 89 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-29 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 2CG6 "Second And Third Fibronectin Type I Module Pair (Crystal Form I)." 100.00 90 100.00 100.00 6.88e-58 PDB 2CG7 "Second And Third Fibronectin Type I Module Pair (Crystal Form Ii)." 100.00 90 100.00 100.00 6.88e-58 PDB 2CKU "Solution Structure Of 2f13f1 From Human Fibronectin" 100.00 90 100.00 100.00 6.88e-58 PDB 2RKZ "Crystal Structure Of The Second And Third Fibronectin F1 Modules In Complex With A Fragment Of Staphylococcus Aureus Fnbpa-1" 100.00 90 100.00 100.00 6.88e-58 PDB 3CAL "Crystal Structure Of The Second And Third Fibronectin F1 Modules In Complex With A Fragment Of Staphylococcus Aureus Fnbpa-5" 100.00 90 100.00 100.00 6.88e-58 PDB 3ZRZ "Crystal Structure Of The Second And Third Fibronectin F1 Modules In Complex With A Fragment Of Streptococcus Pyogenes Sfbi-5" 100.00 90 100.00 100.00 6.88e-58 PDB 4PZ5 "Crystal Structure Of The Second And Third Fibronectin F1 Modules In Complex With A Fragment Of Bbk32 From Borrelia Burgdorferi" 100.00 90 100.00 100.00 6.88e-58 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 $2F13F1 Human 9606 Eukaryota Metazoa Homo sapiens FN1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $2F13F1 'recombinant technology' . Pichia pastoris . pPIC9K 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 $2F13F1 0.3 mM '[U-99% 13C; U-99% 15N]' D2O 5 % 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'Rev 2007.068.09.07' save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.7 loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Omega _Saveframe_category software _Name 'Omega Spectrometer Operating Software' _Version 6.0.3b2 loop_ _Vendor _Address _Electronic_address 'Bruker Instruments' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer N/A _Model N/A _Field_strength 600 _Details 'Custom instrument consisting of Oxford supercon, GE/Omega computer and home-built electronics' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 115 . mM pH 6 0.05 pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein _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 GLU CA C 56.21 0.20 1 2 1 1 GLU CB C 30.60 0.20 1 3 2 2 GLU H H 8.60 0.02 1 4 2 2 GLU CA C 57.04 0.20 1 5 2 2 GLU CB C 30.75 0.20 1 6 2 2 GLU N N 124.31 0.20 1 7 3 3 THR H H 7.91 0.02 1 8 3 3 THR CA C 59.52 0.20 1 9 3 3 THR CB C 73.58 0.20 1 10 3 3 THR N N 111.79 0.20 1 11 4 4 CYS H H 9.10 0.02 1 12 4 4 CYS CA C 56.12 0.20 1 13 4 4 CYS CB C 44.41 0.20 1 14 4 4 CYS N N 113.85 0.20 1 15 5 5 PHE H H 9.07 0.02 1 16 5 5 PHE CA C 56.89 0.20 1 17 5 5 PHE CB C 40.91 0.20 1 18 5 5 PHE N N 124.23 0.20 1 19 6 6 ASP H H 7.88 0.02 1 20 6 6 ASP CA C 52.54 0.20 1 21 6 6 ASP CB C 43.96 0.20 1 22 6 6 ASP N N 129.04 0.20 1 23 7 7 LYS H H 8.39 0.02 1 24 7 7 LYS CA C 57.73 0.20 1 25 7 7 LYS CB C 31.67 0.20 1 26 7 7 LYS N N 123.87 0.20 1 27 8 8 TYR H H 8.68 0.02 1 28 8 8 TYR CA C 60.51 0.20 1 29 8 8 TYR CB C 37.13 0.20 1 30 8 8 TYR N N 120.37 0.20 1 31 9 9 THR H H 8.42 0.02 1 32 9 9 THR CA C 61.66 0.20 1 33 9 9 THR CB C 69.96 0.20 1 34 9 9 THR N N 108.74 0.20 1 35 10 10 GLY H H 8.42 0.02 1 36 10 10 GLY CA C 45.90 0.20 1 37 10 10 GLY N N 110.29 0.20 1 38 11 11 ASN H H 7.30 0.02 1 39 11 11 ASN CA C 51.60 0.20 1 40 11 11 ASN CB C 40.57 0.20 1 41 11 11 ASN N N 117.82 0.20 1 42 12 12 THR H H 7.83 0.02 1 43 12 12 THR CA C 61.67 0.20 1 44 12 12 THR CB C 70.39 0.20 1 45 12 12 THR N N 114.04 0.20 1 46 13 13 TYR H H 9.03 0.02 1 47 13 13 TYR CA C 57.25 0.20 1 48 13 13 TYR CB C 42.60 0.20 1 49 13 13 TYR N N 124.70 0.20 1 50 14 14 ARG H H 8.92 0.02 1 51 14 14 ARG CA C 54.88 0.20 1 52 14 14 ARG CB C 31.64 0.20 1 53 14 14 ARG N N 120.55 0.20 1 54 15 15 VAL H H 8.02 0.02 1 55 15 15 VAL CA C 65.41 0.20 1 56 15 15 VAL CB C 31.29 0.20 1 57 15 15 VAL N N 121.17 0.20 1 58 16 16 GLY H H 9.20 0.02 1 59 16 16 GLY CA C 44.51 0.20 1 60 16 16 GLY N N 117.04 0.20 1 61 17 17 ASP H H 8.36 0.02 1 62 17 17 ASP CA C 55.75 0.20 1 63 17 17 ASP CB C 41.65 0.20 1 64 17 17 ASP N N 122.44 0.20 1 65 18 18 THR H H 8.23 0.02 1 66 18 18 THR CA C 59.43 0.20 1 67 18 18 THR CB C 71.53 0.20 1 68 18 18 THR N N 112.85 0.20 1 69 19 19 TYR H H 8.68 0.02 1 70 19 19 TYR CA C 56.41 0.20 1 71 19 19 TYR CB C 39.61 0.20 1 72 19 19 TYR N N 120.76 0.20 1 73 20 20 GLU H H 8.42 0.02 1 74 20 20 GLU CA C 54.56 0.20 1 75 20 20 GLU CB C 31.93 0.20 1 76 20 20 GLU N N 119.21 0.20 1 77 21 21 ARG H H 9.32 0.02 1 78 21 21 ARG HE H 8.06 0.02 0 79 21 21 ARG CA C 52.23 0.20 1 80 21 21 ARG CB C 37.27 0.20 1 81 21 21 ARG N N 123.92 0.20 1 82 21 21 ARG NE N 85.87 0.20 1 83 22 22 PRO CA C 61.58 0.20 1 84 22 22 PRO CB C 31.39 0.20 1 85 23 23 LYS H H 8.77 0.02 1 86 23 23 LYS CA C 57.43 0.20 1 87 23 23 LYS CB C 34.54 0.20 1 88 23 23 LYS N N 124.63 0.20 1 89 24 24 ASP H H 9.45 0.02 1 90 24 24 ASP CA C 56.18 0.20 1 91 24 24 ASP CB C 39.29 0.20 1 92 24 24 ASP N N 128.11 0.20 1 93 25 25 SER H H 8.59 0.02 1 94 25 25 SER CA C 60.07 0.20 1 95 25 25 SER CB C 62.30 0.20 1 96 25 25 SER N N 108.62 0.20 1 97 26 26 MET H H 7.82 0.02 1 98 26 26 MET CA C 53.86 0.20 1 99 26 26 MET CB C 36.49 0.20 1 100 26 26 MET N N 119.27 0.20 1 101 27 27 ILE H H 8.64 0.02 1 102 27 27 ILE CA C 60.47 0.20 1 103 27 27 ILE N N 122.43 0.20 1 104 28 28 TRP H H 8.40 0.02 1 105 28 28 TRP HE1 H 9.87 0.02 1 106 28 28 TRP CA C 55.23 0.20 1 107 28 28 TRP CB C 30.91 0.20 1 108 28 28 TRP N N 125.15 0.20 1 109 28 28 TRP NE1 N 130.63 0.20 1 110 29 29 ASP H H 8.85 0.02 1 111 29 29 ASP CA C 54.45 0.20 1 112 29 29 ASP CB C 41.72 0.20 1 113 29 29 ASP N N 121.94 0.20 1 114 30 30 CYS H H 9.01 0.02 1 115 30 30 CYS CA C 55.27 0.20 1 116 30 30 CYS CB C 46.63 0.20 1 117 30 30 CYS N N 124.98 0.20 1 118 31 31 THR H H 8.84 0.02 1 119 31 31 THR CA C 60.80 0.20 1 120 31 31 THR CB C 72.14 0.20 1 121 31 31 THR N N 116.03 0.20 1 122 32 32 CYS H H 8.58 0.02 1 123 32 32 CYS CA C 54.61 0.20 1 124 32 32 CYS CB C 36.10 0.20 1 125 32 32 CYS N N 123.76 0.20 1 126 33 33 ILE H H 8.86 0.02 1 127 33 33 ILE CA C 61.33 0.20 1 128 33 33 ILE CB C 38.15 0.20 1 129 33 33 ILE N N 132.90 0.20 1 130 34 34 GLY H H 8.83 0.02 1 131 34 34 GLY CA C 47.33 0.20 1 132 34 34 GLY N N 106.81 0.20 1 133 35 35 ALA H H 8.72 0.02 1 134 35 35 ALA CA C 53.11 0.20 1 135 35 35 ALA CB C 17.31 0.20 1 136 35 35 ALA N N 130.03 0.20 1 137 36 36 GLY H H 9.83 0.02 1 138 36 36 GLY CA C 45.89 0.20 1 139 36 36 GLY N N 109.10 0.20 1 140 37 37 ARG H H 7.68 0.02 1 141 37 37 ARG HE H 7.49 0.02 0 142 37 37 ARG CA C 54.62 0.20 1 143 37 37 ARG CB C 31.76 0.20 1 144 37 37 ARG N N 117.84 0.20 1 145 37 37 ARG NE N 85.09 0.20 1 146 38 38 GLY H H 9.45 0.02 1 147 38 38 GLY CA C 47.52 0.20 1 148 38 38 GLY N N 115.14 0.20 1 149 39 39 ARG H H 8.96 0.02 1 150 39 39 ARG CA C 57.70 0.20 1 151 39 39 ARG CB C 31.08 0.20 1 152 39 39 ARG N N 119.46 0.20 1 153 40 40 ILE H H 8.68 0.02 1 154 40 40 ILE CA C 60.72 0.20 1 155 40 40 ILE CB C 42.41 0.20 1 156 40 40 ILE N N 127.40 0.20 1 157 41 41 SER H H 8.53 0.02 1 158 41 41 SER CA C 56.19 0.20 1 159 41 41 SER CB C 65.09 0.20 1 160 41 41 SER N N 121.70 0.20 1 161 42 42 CYS H H 8.88 0.02 1 162 42 42 CYS CA C 55.69 0.20 1 163 42 42 CYS CB C 49.41 0.20 1 164 42 42 CYS N N 124.96 0.20 1 165 43 43 THR H H 9.21 0.02 1 166 43 43 THR CA C 59.94 0.20 1 167 43 43 THR CB C 71.28 0.20 1 168 43 43 THR N N 115.96 0.20 1 169 44 44 ILE H H 8.49 0.02 1 170 44 44 ILE CA C 62.06 0.20 1 171 44 44 ILE CB C 37.92 0.20 1 172 44 44 ILE N N 124.68 0.20 1 173 45 45 ALA H H 8.57 0.02 1 174 45 45 ALA CA C 53.67 0.20 1 175 45 45 ALA CB C 19.54 0.20 1 176 45 45 ALA N N 127.58 0.20 1 177 46 46 ASN H H 8.59 0.02 1 178 46 46 ASN CA C 52.17 0.20 1 179 46 46 ASN CB C 38.60 0.20 1 180 46 46 ASN N N 118.20 0.20 1 181 47 47 ARG H H 7.59 0.02 1 182 47 47 ARG CA C 54.30 0.20 1 183 47 47 ARG CB C 35.04 0.20 1 184 47 47 ARG N N 118.24 0.20 1 185 48 48 CYS H H 8.96 0.02 1 186 48 48 CYS CA C 56.69 0.20 1 187 48 48 CYS CB C 43.74 0.20 1 188 48 48 CYS N N 115.58 0.20 1 189 49 49 HIS H H 9.18 0.02 1 190 49 49 HIS CA C 56.21 0.20 1 191 49 49 HIS N N 122.61 0.20 1 192 50 50 GLU H H 7.83 0.02 1 193 50 50 GLU CA C 56.27 0.20 1 194 50 50 GLU CB C 32.23 0.20 1 195 50 50 GLU N N 124.54 0.20 1 196 51 51 GLY H H 8.94 0.02 1 197 51 51 GLY CA C 47.05 0.20 1 198 51 51 GLY N N 116.18 0.20 1 199 52 52 GLY H H 8.54 0.02 1 200 52 52 GLY CA C 45.10 0.20 1 201 52 52 GLY N N 107.21 0.20 1 202 53 53 GLN H H 7.47 0.02 1 203 53 53 GLN CA C 53.61 0.20 1 204 53 53 GLN CB C 31.43 0.20 1 205 53 53 GLN N N 119.39 0.20 1 206 54 54 SER H H 7.87 0.02 1 207 54 54 SER CA C 56.34 0.20 1 208 54 54 SER CB C 64.53 0.20 1 209 54 54 SER N N 115.53 0.20 1 210 55 55 TYR H H 8.59 0.02 1 211 55 55 TYR CA C 57.34 0.20 1 212 55 55 TYR CB C 41.97 0.20 1 213 55 55 TYR N N 124.65 0.20 1 214 56 56 LYS H H 8.98 0.02 1 215 56 56 LYS CA C 55.11 0.20 1 216 56 56 LYS CB C 33.84 0.20 1 217 56 56 LYS N N 121.56 0.20 1 218 57 57 ILE H H 7.99 0.02 1 219 57 57 ILE CA C 64.18 0.20 1 220 57 57 ILE CB C 37.41 0.20 1 221 57 57 ILE N N 120.12 0.20 1 222 58 58 GLY H H 9.20 0.02 1 223 58 58 GLY CA C 44.85 0.20 1 224 58 58 GLY N N 116.80 0.20 1 225 59 59 ASP H H 8.45 0.02 1 226 59 59 ASP CA C 55.53 0.20 1 227 59 59 ASP CB C 41.80 0.20 1 228 59 59 ASP N N 122.64 0.20 1 229 60 60 THR H H 8.03 0.02 1 230 60 60 THR CA C 59.30 0.20 1 231 60 60 THR CB C 72.58 0.20 1 232 60 60 THR N N 108.56 0.20 1 233 61 61 TRP H H 8.52 0.02 1 234 61 61 TRP HE1 H 9.51 0.02 1 235 61 61 TRP CA C 56.74 0.20 1 236 61 61 TRP CB C 31.89 0.20 1 237 61 61 TRP N N 121.50 0.20 1 238 61 61 TRP NE1 N 128.03 0.20 1 239 62 62 ARG CA C 54.21 0.20 1 240 62 62 ARG CB C 33.37 0.20 1 241 63 63 ARG H H 8.53 0.02 1 242 63 63 ARG CA C 53.31 0.20 1 243 63 63 ARG CB C 31.03 0.20 1 244 63 63 ARG N N 119.13 0.20 1 245 64 64 PRO CA C 62.71 0.20 1 246 64 64 PRO CB C 31.88 0.20 1 247 65 65 HIS H H 8.81 0.02 1 248 65 65 HIS CA C 58.98 0.20 1 249 65 65 HIS CB C 31.07 0.20 1 250 65 65 HIS N N 123.09 0.20 1 251 66 66 GLU H H 8.72 0.02 1 252 66 66 GLU CA C 60.08 0.20 1 253 66 66 GLU CB C 29.50 0.20 1 254 66 66 GLU N N 127.34 0.20 1 255 67 67 THR H H 8.41 0.02 1 256 67 67 THR CA C 62.72 0.20 1 257 67 67 THR CB C 70.49 0.20 1 258 67 67 THR N N 109.33 0.20 1 259 68 68 GLY H H 10.05 0.02 1 260 68 68 GLY CA C 45.62 0.20 1 261 68 68 GLY N N 113.54 0.20 1 262 69 69 GLY H H 8.09 0.02 1 263 69 69 GLY CA C 46.39 0.20 1 264 69 69 GLY N N 107.50 0.20 1 265 70 70 TYR H H 6.66 0.02 1 266 70 70 TYR CA C 54.56 0.20 1 267 70 70 TYR CB C 38.73 0.20 1 268 70 70 TYR N N 114.25 0.20 1 269 71 71 MET H H 8.95 0.02 1 270 71 71 MET CA C 54.30 0.20 1 271 71 71 MET CB C 32.66 0.20 1 272 71 71 MET N N 119.93 0.20 1 273 72 72 LEU H H 8.75 0.02 1 274 72 72 LEU CA C 53.21 0.20 1 275 72 72 LEU CB C 45.80 0.20 1 276 72 72 LEU N N 121.43 0.20 1 277 73 73 GLU H H 9.01 0.02 1 278 73 73 GLU CA C 55.48 0.20 1 279 73 73 GLU CB C 33.08 0.20 1 280 73 73 GLU N N 119.21 0.20 1 281 74 74 CYS H H 9.18 0.02 1 282 74 74 CYS CA C 54.81 0.20 1 283 74 74 CYS CB C 46.53 0.20 1 284 74 74 CYS N N 128.57 0.20 1 285 75 75 VAL CA C 58.81 0.20 1 286 76 76 CYS H H 8.22 0.02 1 287 76 76 CYS CA C 54.65 0.20 1 288 76 76 CYS CB C 37.82 0.20 1 289 76 76 CYS N N 123.12 0.20 1 290 77 77 LEU H H 9.09 0.02 1 291 77 77 LEU CA C 55.89 0.20 1 292 77 77 LEU CB C 43.31 0.20 1 293 77 77 LEU N N 132.24 0.20 1 294 78 78 GLY H H 8.91 0.02 1 295 78 78 GLY CA C 47.20 0.20 1 296 78 78 GLY N N 105.55 0.20 1 297 79 79 ASN H H 8.61 0.02 1 298 79 79 ASN CA C 54.23 0.20 1 299 79 79 ASN CB C 36.82 0.20 1 300 79 79 ASN N N 124.71 0.20 1 301 80 80 GLY H H 8.85 0.02 1 302 80 80 GLY CA C 46.01 0.20 1 303 80 80 GLY N N 105.17 0.20 1 304 81 81 LYS H H 7.65 0.02 1 305 81 81 LYS CA C 55.38 0.20 1 306 81 81 LYS CB C 34.01 0.20 1 307 81 81 LYS N N 117.22 0.20 1 308 82 82 GLY H H 8.95 0.02 1 309 82 82 GLY CA C 47.63 0.20 1 310 82 82 GLY N N 114.06 0.20 1 311 83 83 GLU H H 8.60 0.02 1 312 83 83 GLU CA C 57.27 0.20 1 313 83 83 GLU CB C 31.04 0.20 1 314 83 83 GLU N N 119.38 0.20 1 315 84 84 TRP H H 8.26 0.02 1 316 84 84 TRP HE1 H 10.21 0.02 1 317 84 84 TRP CA C 54.93 0.20 1 318 84 84 TRP CB C 34.41 0.20 1 319 84 84 TRP N N 123.25 0.20 1 320 84 84 TRP NE1 N 130.10 0.20 1 321 85 85 THR H H 8.40 0.02 1 322 85 85 THR CA C 60.36 0.20 1 323 85 85 THR CB C 70.76 0.20 1 324 85 85 THR N N 112.75 0.20 1 325 86 86 CYS H H 8.60 0.02 1 326 86 86 CYS CA C 55.52 0.20 1 327 86 86 CYS CB C 50.33 0.20 1 328 86 86 CYS N N 121.15 0.20 1 329 87 87 LYS H H 8.91 0.02 1 330 87 87 LYS N N 121.49 0.20 1 331 88 88 PRO CA C 63.30 0.20 1 332 88 88 PRO CB C 31.99 0.20 1 333 89 89 ILE H H 7.92 0.02 1 334 89 89 ILE CA C 62.77 0.20 1 335 89 89 ILE CB C 40.10 0.20 1 336 89 89 ILE N N 125.49 0.20 1 stop_ save_