data_11346 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Fn14 CRD domain ; _BMRB_accession_number 11346 _BMRB_flat_file_name bmr11346.str _Entry_type original _Submission_date 2010-09-07 _Accession_date 2010-09-07 _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 He F. . . 2 Dang W. . . 3 Muto Y. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Shirouzu M. . . 7 Terada T. . . 8 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 214 "13C chemical shifts" 161 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-07 original author . stop_ _Original_release_date 2011-09-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the cysteine-rich domain in Fn14, a member of the tumor necrosis factor receptor superfamily.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19241374 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Fahu . . 2 Dang Weirong . . 3 Saito Kohei . . 4 Watanabe Satoru . . 5 Kobayashi Naohiro . . 6 Guntert Peter . . 7 Kigawa Takanori . . 8 Tanaka Akiko . . 9 Muto Yutaka . . 10 Yokoyama Shigeyuki . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 18 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 650 _Page_last 656 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tumor necrosis factor receptor superfamily member 12A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CRD domain, UNP residues 28-70' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CRD domain, UNP residues 28-70' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GSSGSSGEQAPGTAPCSRGS SWSADLDKCMDCASCRARPH SDFCLGCAAA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLU 9 GLN 10 ALA 11 PRO 12 GLY 13 THR 14 ALA 15 PRO 16 CYS 17 SER 18 ARG 19 GLY 20 SER 21 SER 22 TRP 23 SER 24 ALA 25 ASP 26 LEU 27 ASP 28 LYS 29 CYS 30 MET 31 ASP 32 CYS 33 ALA 34 SER 35 CYS 36 ARG 37 ALA 38 ARG 39 PRO 40 HIS 41 SER 42 ASP 43 PHE 44 CYS 45 LEU 46 GLY 47 CYS 48 ALA 49 ALA 50 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17237 Fn14 86.00 53 100.00 100.00 1.45e-20 PDB 2EQP "Solution Structure Of The Stn_tnfrsf12a_tnfr Domain Of Tumor Necrosis Factor Receptor Superfamily Member 12a Precursor" 100.00 50 100.00 100.00 6.66e-25 PDB 2KMZ "Nmr Structure Of Hfn14" 86.00 53 100.00 100.00 1.45e-20 PDB 2RPJ "Solution Structure Of Fn14 Crd Domain" 100.00 50 100.00 100.00 6.66e-25 DBJ BAA94792 "type I transmenmbrane protein [Homo sapiens]" 90.00 129 97.78 100.00 1.59e-21 DBJ BAJ20302 "tumor necrosis factor receptor superfamily, member 12A [synthetic construct]" 90.00 129 97.78 100.00 1.59e-21 GB AAF69108 "type I transmembrane protein Fn14 [Homo sapiens]" 90.00 129 97.78 100.00 1.59e-21 GB AAH02718 "Tumor necrosis factor receptor superfamily, member 12A [Homo sapiens]" 90.00 129 97.78 100.00 1.59e-21 GB ABM83894 "tumor necrosis factor receptor superfamily, member 12A [synthetic construct]" 90.00 129 97.78 100.00 1.59e-21 GB ABM87215 "tumor necrosis factor receptor superfamily, member 12A [synthetic construct]" 90.00 129 97.78 100.00 1.59e-21 GB EAW85429 "tumor necrosis factor receptor superfamily, member 12A, isoform CRA_b [Homo sapiens]" 90.00 129 97.78 100.00 1.59e-21 REF NP_057723 "tumor necrosis factor receptor superfamily member 12A precursor [Homo sapiens]" 90.00 129 97.78 100.00 1.59e-21 REF XP_001089176 "PREDICTED: tumor necrosis factor receptor superfamily member 12A isoform 2 [Macaca mulatta]" 90.00 129 97.78 100.00 1.59e-21 REF XP_001165479 "PREDICTED: tumor necrosis factor receptor superfamily member 12A [Pan troglodytes]" 90.00 129 97.78 100.00 1.59e-21 REF XP_002826080 "PREDICTED: tumor necrosis factor receptor superfamily member 12A [Pongo abelii]" 90.00 129 97.78 100.00 1.59e-21 REF XP_003269240 "PREDICTED: tumor necrosis factor receptor superfamily member 12A isoform X2 [Nomascus leucogenys]" 90.00 129 97.78 100.00 1.21e-21 SP Q9NP84 "RecName: Full=Tumor necrosis factor receptor superfamily member 12A; AltName: Full=Fibroblast growth factor-inducible immediate" 90.00 129 97.78 100.00 1.59e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P060919-17 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.1mM 13C, 15N-labeled {Fn14;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT, ET, AL.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, and, Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One, Moon, Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker, Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9839 loop_ _Vendor _Address _Electronic_address 'Kobayashi N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 . indirect . . . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA $NMRPipe $NMRView $xwinnmr $Kujira stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'CRD domain, UNP residues 28-70' _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 7 7 GLY HA2 H 4.008 0.030 1 2 7 7 GLY HA3 H 4.008 0.030 1 3 7 7 GLY C C 174.083 0.300 1 4 7 7 GLY CA C 45.380 0.300 1 5 8 8 GLU H H 8.273 0.030 1 6 8 8 GLU HA H 4.288 0.030 1 7 8 8 GLU HB2 H 2.047 0.030 2 8 8 8 GLU HB3 H 1.923 0.030 2 9 8 8 GLU HG2 H 2.257 0.030 1 10 8 8 GLU HG3 H 2.257 0.030 1 11 8 8 GLU C C 176.373 0.300 1 12 8 8 GLU CA C 56.423 0.300 1 13 8 8 GLU CB C 30.366 0.300 1 14 8 8 GLU CG C 36.186 0.300 1 15 8 8 GLU N N 120.569 0.300 1 16 9 9 GLN H H 8.414 0.030 1 17 9 9 GLN HA H 4.275 0.030 1 18 9 9 GLN HB2 H 2.019 0.030 1 19 9 9 GLN HB3 H 2.019 0.030 1 20 9 9 GLN HE21 H 7.467 0.030 2 21 9 9 GLN HE22 H 6.803 0.030 2 22 9 9 GLN HG2 H 2.271 0.030 1 23 9 9 GLN HG3 H 2.271 0.030 1 24 9 9 GLN C C 175.282 0.300 1 25 9 9 GLN CA C 55.384 0.300 1 26 9 9 GLN CB C 29.516 0.300 1 27 9 9 GLN CG C 33.699 0.300 1 28 9 9 GLN N N 121.488 0.300 1 29 9 9 GLN NE2 N 112.558 0.300 1 30 10 10 ALA H H 8.371 0.030 1 31 10 10 ALA HA H 4.547 0.030 1 32 10 10 ALA HB H 1.357 0.030 1 33 10 10 ALA C C 175.298 0.300 1 34 10 10 ALA CA C 50.559 0.300 1 35 10 10 ALA CB C 17.887 0.300 1 36 10 10 ALA N N 127.123 0.300 1 37 11 11 PRO HA H 4.419 0.030 1 38 11 11 PRO HB2 H 1.925 0.030 2 39 11 11 PRO HB3 H 2.302 0.030 2 40 11 11 PRO HD2 H 3.653 0.030 2 41 11 11 PRO HD3 H 3.804 0.030 2 42 11 11 PRO HG2 H 1.953 0.030 2 43 11 11 PRO HG3 H 2.048 0.030 2 44 11 11 PRO C C 177.558 0.300 1 45 11 11 PRO CA C 63.555 0.300 1 46 11 11 PRO CB C 31.960 0.300 1 47 11 11 PRO CD C 50.469 0.300 1 48 11 11 PRO CG C 27.458 0.300 1 49 12 12 GLY H H 8.512 0.030 1 50 12 12 GLY HA2 H 3.909 0.030 2 51 12 12 GLY HA3 H 3.863 0.030 2 52 12 12 GLY C C 174.211 0.300 1 53 12 12 GLY CA C 45.163 0.300 1 54 12 12 GLY N N 109.537 0.300 1 55 13 13 THR H H 7.779 0.030 1 56 13 13 THR HA H 4.107 0.030 1 57 13 13 THR HB H 3.935 0.030 1 58 13 13 THR HG2 H 1.041 0.030 1 59 13 13 THR C C 173.715 0.300 1 60 13 13 THR CA C 61.552 0.300 1 61 13 13 THR CB C 69.993 0.300 1 62 13 13 THR CG2 C 21.444 0.300 1 63 13 13 THR N N 113.260 0.300 1 64 14 14 ALA H H 7.948 0.030 1 65 14 14 ALA HA H 4.538 0.030 1 66 14 14 ALA HB H 1.261 0.030 1 67 14 14 ALA C C 175.357 0.300 1 68 14 14 ALA CA C 50.336 0.300 1 69 14 14 ALA CB C 18.350 0.300 1 70 14 14 ALA N N 127.680 0.300 1 71 15 15 PRO HA H 4.407 0.030 1 72 15 15 PRO HB2 H 1.914 0.030 2 73 15 15 PRO HB3 H 2.144 0.030 2 74 15 15 PRO HD2 H 3.661 0.030 1 75 15 15 PRO HD3 H 3.661 0.030 1 76 15 15 PRO HG2 H 2.028 0.030 2 77 15 15 PRO HG3 H 1.907 0.030 2 78 15 15 PRO C C 176.983 0.300 1 79 15 15 PRO CA C 63.123 0.300 1 80 15 15 PRO CB C 32.016 0.300 1 81 15 15 PRO CD C 50.379 0.300 1 82 15 15 PRO CG C 27.144 0.300 1 83 16 16 CYS H H 8.286 0.030 1 84 16 16 CYS HA H 5.003 0.030 1 85 16 16 CYS HB2 H 2.607 0.030 2 86 16 16 CYS HB3 H 3.368 0.030 2 87 16 16 CYS C C 174.750 0.300 1 88 16 16 CYS CA C 52.797 0.300 1 89 16 16 CYS CB C 39.350 0.300 1 90 16 16 CYS N N 117.718 0.300 1 91 17 17 SER H H 8.639 0.030 1 92 18 18 ARG HA H 4.224 0.030 1 93 18 18 ARG HB2 H 1.834 0.030 2 94 18 18 ARG HB3 H 1.913 0.030 2 95 18 18 ARG HD2 H 3.295 0.030 1 96 18 18 ARG HD3 H 3.295 0.030 1 97 18 18 ARG HG2 H 1.813 0.030 2 98 18 18 ARG HG3 H 1.703 0.030 2 99 18 18 ARG CA C 58.438 0.300 1 100 18 18 ARG CB C 29.720 0.300 1 101 18 18 ARG CD C 43.382 0.300 1 102 18 18 ARG CG C 27.026 0.300 1 103 19 19 GLY H H 9.205 0.030 1 104 19 19 GLY HA2 H 3.762 0.030 2 105 19 19 GLY HA3 H 4.463 0.030 2 106 19 19 GLY C C 173.234 0.300 1 107 19 19 GLY CA C 45.041 0.300 1 108 19 19 GLY N N 115.133 0.300 1 109 20 20 SER H H 8.485 0.030 1 110 20 20 SER HA H 5.561 0.030 1 111 20 20 SER HB2 H 3.675 0.030 2 112 20 20 SER HB3 H 3.614 0.030 2 113 20 20 SER C C 172.792 0.300 1 114 20 20 SER CA C 57.818 0.300 1 115 20 20 SER CB C 67.280 0.300 1 116 20 20 SER N N 117.054 0.300 1 117 21 21 SER H H 8.895 0.030 1 118 21 21 SER HA H 4.689 0.030 1 119 21 21 SER HB2 H 3.644 0.030 2 120 21 21 SER HB3 H 3.777 0.030 2 121 21 21 SER C C 173.977 0.300 1 122 21 21 SER CA C 57.154 0.300 1 123 21 21 SER CB C 66.834 0.300 1 124 21 21 SER N N 113.798 0.300 1 125 22 22 TRP H H 8.910 0.030 1 126 22 22 TRP HA H 4.264 0.030 1 127 22 22 TRP HB2 H 3.155 0.030 2 128 22 22 TRP HB3 H 3.355 0.030 2 129 22 22 TRP HD1 H 7.017 0.030 1 130 22 22 TRP HE1 H 10.289 0.030 1 131 22 22 TRP HE3 H 7.371 0.030 1 132 22 22 TRP HH2 H 7.008 0.030 1 133 22 22 TRP HZ2 H 7.594 0.030 1 134 22 22 TRP HZ3 H 7.021 0.030 1 135 22 22 TRP C C 175.818 0.300 1 136 22 22 TRP CA C 59.249 0.300 1 137 22 22 TRP CB C 30.430 0.300 1 138 22 22 TRP CD1 C 126.682 0.300 1 139 22 22 TRP CE3 C 120.584 0.300 1 140 22 22 TRP CH2 C 124.818 0.300 1 141 22 22 TRP CZ2 C 114.777 0.300 1 142 22 22 TRP CZ3 C 121.465 0.300 1 143 22 22 TRP N N 128.513 0.300 1 144 22 22 TRP NE1 N 128.695 0.300 1 145 23 23 SER H H 7.762 0.030 1 146 23 23 SER HA H 4.718 0.030 1 147 23 23 SER HB2 H 3.651 0.030 2 148 23 23 SER HB3 H 3.789 0.030 2 149 23 23 SER C C 173.965 0.300 1 150 23 23 SER CA C 54.629 0.300 1 151 23 23 SER CB C 64.529 0.300 1 152 23 23 SER N N 122.453 0.300 1 153 24 24 ALA H H 8.480 0.030 1 154 24 24 ALA HA H 4.293 0.030 1 155 24 24 ALA HB H 1.599 0.030 1 156 24 24 ALA C C 180.844 0.300 1 157 24 24 ALA CA C 54.358 0.300 1 158 24 24 ALA CB C 18.268 0.300 1 159 24 24 ALA N N 133.675 0.300 1 160 25 25 ASP H H 10.011 0.030 1 161 25 25 ASP HA H 4.339 0.030 1 162 25 25 ASP HB2 H 2.516 0.030 2 163 25 25 ASP HB3 H 2.573 0.030 2 164 25 25 ASP C C 178.263 0.300 1 165 25 25 ASP CA C 57.342 0.300 1 166 25 25 ASP CB C 40.657 0.300 1 167 25 25 ASP N N 120.418 0.300 1 168 26 26 LEU H H 7.608 0.030 1 169 26 26 LEU HA H 4.327 0.030 1 170 26 26 LEU HB2 H 1.281 0.030 2 171 26 26 LEU HB3 H 1.421 0.030 2 172 26 26 LEU HD1 H 1.005 0.030 1 173 26 26 LEU HD2 H 0.850 0.030 1 174 26 26 LEU HG H 1.629 0.030 1 175 26 26 LEU C C 175.795 0.300 1 176 26 26 LEU CA C 53.945 0.300 1 177 26 26 LEU CB C 42.504 0.300 1 178 26 26 LEU CD1 C 25.484 0.300 2 179 26 26 LEU CD2 C 22.322 0.300 2 180 26 26 LEU CG C 27.395 0.300 1 181 26 26 LEU N N 115.915 0.300 1 182 27 27 ASP H H 7.961 0.030 1 183 27 27 ASP HA H 4.089 0.030 1 184 27 27 ASP HB2 H 2.308 0.030 2 185 27 27 ASP HB3 H 3.168 0.030 2 186 27 27 ASP C C 174.193 0.300 1 187 27 27 ASP CA C 55.197 0.300 1 188 27 27 ASP CB C 40.456 0.300 1 189 27 27 ASP N N 123.097 0.300 1 190 28 28 LYS H H 6.520 0.030 1 191 28 28 LYS HA H 4.189 0.030 1 192 28 28 LYS HB2 H 1.494 0.030 2 193 28 28 LYS HB3 H 1.775 0.030 2 194 28 28 LYS HD2 H 1.523 0.030 2 195 28 28 LYS HD3 H 1.597 0.030 2 196 28 28 LYS HE2 H 2.997 0.030 2 197 28 28 LYS HE3 H 2.891 0.030 2 198 28 28 LYS HG2 H 1.012 0.030 2 199 28 28 LYS HG3 H 0.767 0.030 2 200 28 28 LYS C C 175.110 0.300 1 201 28 28 LYS CA C 55.429 0.300 1 202 28 28 LYS CB C 34.519 0.300 1 203 28 28 LYS CD C 29.369 0.300 1 204 28 28 LYS CE C 41.845 0.300 1 205 28 28 LYS CG C 22.228 0.300 1 206 28 28 LYS N N 110.102 0.300 1 207 29 29 CYS H H 8.692 0.030 1 208 29 29 CYS HA H 4.545 0.030 1 209 29 29 CYS HB2 H 2.731 0.030 2 210 29 29 CYS HB3 H 2.951 0.030 2 211 29 29 CYS C C 174.291 0.300 1 212 29 29 CYS CA C 56.007 0.300 1 213 29 29 CYS CB C 41.510 0.300 1 214 29 29 CYS N N 119.263 0.300 1 215 30 30 MET H H 8.538 0.030 1 216 30 30 MET HA H 4.633 0.030 1 217 30 30 MET HB2 H 0.663 0.030 2 218 30 30 MET HB3 H 0.087 0.030 2 219 30 30 MET HE H 1.872 0.030 1 220 30 30 MET HG2 H 1.787 0.030 1 221 30 30 MET HG3 H 1.787 0.030 1 222 30 30 MET C C 174.830 0.300 1 223 30 30 MET CA C 51.777 0.300 1 224 30 30 MET CB C 32.153 0.300 1 225 30 30 MET CE C 16.330 0.300 1 226 30 30 MET CG C 32.549 0.300 1 227 30 30 MET N N 122.517 0.300 1 228 31 31 ASP H H 8.125 0.030 1 229 31 31 ASP HA H 4.467 0.030 1 230 31 31 ASP HB2 H 2.625 0.030 2 231 31 31 ASP HB3 H 2.759 0.030 2 232 31 31 ASP C C 177.776 0.300 1 233 31 31 ASP CA C 54.823 0.300 1 234 31 31 ASP CB C 41.940 0.300 1 235 31 31 ASP N N 120.178 0.300 1 236 32 32 CYS H H 8.978 0.030 1 237 32 32 CYS HA H 4.769 0.030 1 238 32 32 CYS HB2 H 2.980 0.030 2 239 32 32 CYS HB3 H 3.183 0.030 2 240 32 32 CYS C C 177.503 0.300 1 241 32 32 CYS CA C 57.654 0.300 1 242 32 32 CYS CB C 39.675 0.300 1 243 32 32 CYS N N 124.279 0.300 1 244 33 33 ALA H H 9.260 0.030 1 245 33 33 ALA HA H 4.189 0.030 1 246 33 33 ALA HB H 1.520 0.030 1 247 33 33 ALA C C 180.268 0.300 1 248 33 33 ALA CA C 55.413 0.300 1 249 33 33 ALA CB C 18.271 0.300 1 250 33 33 ALA N N 125.628 0.300 1 251 34 34 SER H H 7.789 0.030 1 252 34 34 SER HA H 4.412 0.030 1 253 34 34 SER HB2 H 4.131 0.030 2 254 34 34 SER HB3 H 4.255 0.030 2 255 34 34 SER C C 175.466 0.300 1 256 34 34 SER CA C 60.739 0.300 1 257 34 34 SER CB C 63.367 0.300 1 258 34 34 SER N N 111.946 0.300 1 259 35 35 CYS H H 8.015 0.030 1 260 35 35 CYS HA H 4.194 0.030 1 261 35 35 CYS HB2 H 3.094 0.030 1 262 35 35 CYS HB3 H 3.094 0.030 1 263 35 35 CYS C C 174.891 0.300 1 264 35 35 CYS CA C 58.715 0.300 1 265 35 35 CYS CB C 40.922 0.300 1 266 35 35 CYS N N 119.530 0.300 1 267 36 36 ARG H H 7.307 0.030 1 268 36 36 ARG HA H 4.051 0.030 1 269 36 36 ARG HB2 H 1.909 0.030 1 270 36 36 ARG HB3 H 1.909 0.030 1 271 36 36 ARG HD2 H 3.268 0.030 1 272 36 36 ARG HD3 H 3.268 0.030 1 273 36 36 ARG HG2 H 1.745 0.030 2 274 36 36 ARG HG3 H 1.656 0.030 2 275 36 36 ARG C C 177.184 0.300 1 276 36 36 ARG CA C 58.890 0.300 1 277 36 36 ARG CB C 29.517 0.300 1 278 36 36 ARG CD C 43.273 0.300 1 279 36 36 ARG CG C 27.185 0.300 1 280 36 36 ARG N N 118.023 0.300 1 281 37 37 ALA H H 7.742 0.030 1 282 37 37 ALA HA H 4.426 0.030 1 283 37 37 ALA HB H 1.492 0.030 1 284 37 37 ALA C C 178.174 0.300 1 285 37 37 ALA CA C 52.940 0.300 1 286 37 37 ALA CB C 19.871 0.300 1 287 37 37 ALA N N 118.625 0.300 1 288 38 38 ARG H H 7.728 0.030 1 289 38 38 ARG HA H 4.857 0.030 1 290 38 38 ARG HB2 H 1.702 0.030 1 291 38 38 ARG HB3 H 1.702 0.030 1 292 38 38 ARG HD2 H 3.285 0.030 2 293 38 38 ARG HD3 H 3.219 0.030 2 294 38 38 ARG HG2 H 1.530 0.030 2 295 38 38 ARG HG3 H 1.599 0.030 2 296 38 38 ARG C C 173.598 0.300 1 297 38 38 ARG CA C 53.578 0.300 1 298 38 38 ARG CB C 30.467 0.300 1 299 38 38 ARG CD C 43.578 0.300 1 300 38 38 ARG CG C 26.878 0.300 1 301 38 38 ARG N N 116.531 0.300 1 302 39 39 PRO HA H 4.728 0.030 1 303 39 39 PRO HB2 H 1.707 0.030 2 304 39 39 PRO HB3 H 2.323 0.030 2 305 39 39 PRO HD2 H 3.234 0.030 2 306 39 39 PRO HD3 H 3.564 0.030 2 307 39 39 PRO HG2 H 1.436 0.030 2 308 39 39 PRO HG3 H 1.901 0.030 2 309 39 39 PRO C C 177.159 0.300 1 310 39 39 PRO CA C 64.900 0.300 1 311 39 39 PRO CB C 32.243 0.300 1 312 39 39 PRO CD C 50.497 0.300 1 313 39 39 PRO CG C 26.431 0.300 1 314 40 40 HIS H H 8.091 0.030 1 315 40 40 HIS HA H 4.571 0.030 1 316 40 40 HIS HB2 H 3.086 0.030 2 317 40 40 HIS HB3 H 3.168 0.030 2 318 40 40 HIS HD2 H 6.998 0.030 1 319 40 40 HIS HE1 H 7.813 0.030 1 320 40 40 HIS C C 175.701 0.300 1 321 40 40 HIS CA C 55.810 0.300 1 322 40 40 HIS CB C 29.469 0.300 1 323 40 40 HIS CD2 C 119.316 0.300 1 324 40 40 HIS CE1 C 138.538 0.300 1 325 40 40 HIS N N 115.739 0.300 1 326 41 41 SER H H 6.897 0.030 1 327 41 41 SER HA H 4.232 0.030 1 328 41 41 SER HB2 H 3.079 0.030 2 329 41 41 SER HB3 H 3.627 0.030 2 330 41 41 SER C C 174.990 0.300 1 331 41 41 SER CA C 58.970 0.300 1 332 41 41 SER CB C 64.128 0.300 1 333 41 41 SER N N 116.117 0.300 1 334 42 42 ASP H H 9.499 0.030 1 335 42 42 ASP HA H 4.123 0.030 1 336 42 42 ASP HB2 H 3.006 0.030 1 337 42 42 ASP HB3 H 3.006 0.030 1 338 42 42 ASP C C 179.256 0.300 1 339 42 42 ASP CA C 57.373 0.300 1 340 42 42 ASP CB C 38.460 0.300 1 341 42 42 ASP N N 128.969 0.300 1 342 43 43 PHE H H 8.658 0.030 1 343 43 43 PHE HA H 4.538 0.030 1 344 43 43 PHE HB2 H 2.492 0.030 2 345 43 43 PHE HB3 H 2.924 0.030 2 346 43 43 PHE HD1 H 7.024 0.030 1 347 43 43 PHE HD2 H 7.024 0.030 1 348 43 43 PHE HE1 H 7.436 0.030 1 349 43 43 PHE HE2 H 7.436 0.030 1 350 43 43 PHE HZ H 7.186 0.030 1 351 43 43 PHE C C 176.579 0.300 1 352 43 43 PHE CA C 57.290 0.300 1 353 43 43 PHE CB C 38.370 0.300 1 354 43 43 PHE CD1 C 131.646 0.300 1 355 43 43 PHE CD2 C 131.646 0.300 1 356 43 43 PHE CE1 C 133.281 0.300 1 357 43 43 PHE CE2 C 133.281 0.300 1 358 43 43 PHE CZ C 130.328 0.300 1 359 43 43 PHE N N 118.219 0.300 1 360 44 44 CYS H H 7.345 0.030 1 361 44 44 CYS HA H 4.164 0.030 1 362 44 44 CYS HB2 H 2.795 0.030 2 363 44 44 CYS HB3 H 3.039 0.030 2 364 44 44 CYS C C 177.466 0.300 1 365 44 44 CYS CA C 57.973 0.300 1 366 44 44 CYS CB C 37.979 0.300 1 367 44 44 CYS N N 120.535 0.300 1 368 45 45 LEU H H 7.707 0.030 1 369 45 45 LEU HA H 4.233 0.030 1 370 45 45 LEU HB2 H 1.709 0.030 2 371 45 45 LEU HB3 H 1.828 0.030 2 372 45 45 LEU HD1 H 0.999 0.030 1 373 45 45 LEU HD2 H 0.927 0.030 1 374 45 45 LEU HG H 1.759 0.030 1 375 45 45 LEU C C 179.042 0.300 1 376 45 45 LEU CA C 58.058 0.300 1 377 45 45 LEU CB C 41.179 0.300 1 378 45 45 LEU CD1 C 24.569 0.300 2 379 45 45 LEU CD2 C 23.721 0.300 2 380 45 45 LEU CG C 27.065 0.300 1 381 45 45 LEU N N 123.094 0.300 1 382 46 46 GLY H H 7.935 0.030 1 383 46 46 GLY HA2 H 3.988 0.030 2 384 46 46 GLY HA3 H 4.288 0.030 2 385 46 46 GLY C C 175.678 0.300 1 386 46 46 GLY CA C 45.561 0.300 1 387 46 46 GLY N N 106.463 0.300 1 388 47 47 CYS H H 7.607 0.030 1 389 47 47 CYS HA H 4.633 0.030 1 390 47 47 CYS HB2 H 3.322 0.030 2 391 47 47 CYS HB3 H 3.210 0.030 2 392 47 47 CYS C C 174.470 0.300 1 393 47 47 CYS CA C 57.250 0.300 1 394 47 47 CYS CB C 40.754 0.300 1 395 47 47 CYS N N 119.037 0.300 1 396 48 48 ALA H H 7.979 0.030 1 397 48 48 ALA HA H 4.328 0.030 1 398 48 48 ALA HB H 1.491 0.030 1 399 48 48 ALA C C 177.257 0.300 1 400 48 48 ALA CA C 52.855 0.300 1 401 48 48 ALA CB C 18.999 0.300 1 402 48 48 ALA N N 123.701 0.300 1 403 49 49 ALA H H 8.051 0.030 1 404 49 49 ALA HA H 4.359 0.030 1 405 49 49 ALA HB H 1.451 0.030 1 406 49 49 ALA C C 176.330 0.300 1 407 49 49 ALA CA C 52.317 0.300 1 408 49 49 ALA CB C 19.232 0.300 1 409 49 49 ALA N N 123.225 0.300 1 410 50 50 ALA H H 7.786 0.030 1 411 50 50 ALA HA H 4.142 0.030 1 412 50 50 ALA HB H 1.382 0.030 1 413 50 50 ALA CA C 53.818 0.300 1 414 50 50 ALA CB C 20.247 0.300 1 415 50 50 ALA N N 128.898 0.300 1 stop_ save_