data_16150 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of jerdostatin mutant R24K from Trimeresurus jerdonii ; _BMRB_accession_number 16150 _BMRB_flat_file_name bmr16150.str _Entry_type original _Submission_date 2009-01-30 _Accession_date 2009-01-30 _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 Carbajo Rodrigo J. . 2 Sanz Libia . . 3 Mosulen Silvia . . 4 Calvete 'Juan Jose' . . 5 Pineda-Lucena Antonio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 246 "13C chemical shifts" 119 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2012-08-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16136 'NMR data of wild type jerdostatin' stop_ _Original_release_date 2015-07-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure and dynamics of recombinant wild type and mutated jerdostatin, a selective inhibitor of integrin 11. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21656569 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carbajo Rodrigo J. . 2 Sanz Libia . . 3 Mosulen Silvia . . 4 Perez Alicia . . 5 Marcinkiewicz Cezary . . 6 Pineda-Lucena Antonio . . 7 Calvete Juan J. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 79 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2530 _Page_last 2542 _Year 2011 _Details . loop_ _Keyword disintegrins venom viper stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'jerdostatin R24K' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'jerdostatin R24K' $jerdostatin_R24K 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_jerdostatin_R24K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common jerdostatin_R24K _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ; Inhibits the adhesion of alpha-1/beta-1-K562 (ITGA1/ITGB1) cells to collagen IV. Does not show inhibitory activity toward other integrins, including alpha-IIb/beta-3 (ITGA2B/ITGB3), alpha-v/beta-3 (ITGAV/ITGB3), alpha-2/beta-1 (ITGA2/ITGB1), alpha-5/beta-1 (ITGA5/ITGB1), alpha-4/beta-1 (ITGA4/ITGB1), alpha-6/beta-1 (ITGA6/ITGB1), and alpha-9/beta-1 (ITGA9/ITGB1). ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; AMDCTTGPCCRQCKLKPAGT TCWKTSVSSHYCTGRSCECP SYPGNG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 ASP 4 CYS 5 THR 6 THR 7 GLY 8 PRO 9 CYS 10 CYS 11 ARG 12 GLN 13 CYS 14 LYS 15 LEU 16 LYS 17 PRO 18 ALA 19 GLY 20 THR 21 THR 22 CYS 23 TRP 24 LYS 25 THR 26 SER 27 VAL 28 SER 29 SER 30 HIS 31 TYR 32 CYS 33 THR 34 GLY 35 ARG 36 SER 37 CYS 38 GLU 39 CYS 40 PRO 41 SER 42 TYR 43 PRO 44 GLY 45 ASN 46 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 16136 jerdostatin 100.00 46 97.83 100.00 3.42e-23 BMRB 16151 jerdostatin_-N45G46 95.65 44 97.73 100.00 1.75e-21 BMRB 16152 jerdostatin_R24K_-N45G46 95.65 44 100.00 100.00 8.02e-22 PDB 2W9O "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii" 100.00 46 97.83 100.00 3.42e-23 PDB 2W9U "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii" 100.00 46 100.00 100.00 1.57e-23 PDB 2W9V "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" 95.65 44 97.73 100.00 1.75e-21 PDB 2W9W "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" 95.65 44 100.00 100.00 8.02e-22 EMBL CAJ34936 "disintegrin CV-short precursor [Cerastes vipera]" 93.48 43 97.67 100.00 1.87e-20 EMBL CAK12627 "RTS-containing short disintegrin ML-G3 precursor [Macrovipera lebetina transmediterranea]" 93.48 43 97.67 100.00 1.87e-20 EMBL CAL18287 "RTS-containing short disintegrin [Echis ocellatus]" 93.48 43 97.67 100.00 1.87e-20 GB AAP20878 "jerdostatin [Protobothrops jerdonii]" 93.48 110 97.67 100.00 1.72e-21 SP Q3BK17 "RecName: Full=Disintegrin CV; AltName: Full=Disintegrin CV-short" 93.48 43 97.67 100.00 1.87e-20 SP Q7ZZM2 "RecName: Full=Disintegrin jerdostatin; Flags: Precursor" 93.48 110 97.67 100.00 1.72e-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 $jerdostatin_R24K snake 135726 Eukaryota Metazoa Trimeresurus jerdonii 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 $jerdostatin_R24K 'recombinant technology' . Escherichia coli BL21(DE3) pET-32a 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 $jerdostatin_R24K 0.5 mM '[U-100% 15N]' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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' 0 . M pH 4.5 . pH pressure 1.0 . atm temperature 300 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'jerdostatin R24K' _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 ALA HA H 4.07 0.01 1 2 1 1 ALA HB H 1.51 0.01 1 3 1 1 ALA CA C 51.6 0.1 1 4 1 1 ALA CB C 19.2 0.1 1 5 2 2 MET H H 8.66 0.01 1 6 2 2 MET HA H 4.47 0.01 1 7 2 2 MET HB2 H 1.98 0.01 2 8 2 2 MET HB3 H 2.08 0.01 2 9 2 2 MET HE H 2.07 0.01 1 10 2 2 MET HG2 H 2.55 0.01 1 11 2 2 MET HG3 H 2.55 0.01 1 12 2 2 MET CA C 55.4 0.1 1 13 2 2 MET CB C 32.9 0.1 1 14 2 2 MET CE C 16.9 0.1 1 15 2 2 MET CG C 31.9 0.1 1 16 2 2 MET N N 119.9 0.1 1 17 3 3 ASP H H 8.53 0.01 1 18 3 3 ASP HA H 4.61 0.01 1 19 3 3 ASP HB2 H 2.62 0.01 2 20 3 3 ASP HB3 H 2.72 0.01 2 21 3 3 ASP CA C 54.0 0.1 1 22 3 3 ASP CB C 40.6 0.1 1 23 3 3 ASP N N 122.3 0.1 1 24 4 4 CYS H H 8.18 0.01 1 25 4 4 CYS HA H 4.79 0.01 1 26 4 4 CYS HB2 H 3.23 0.01 1 27 4 4 CYS CA C 55.8 0.1 1 28 4 4 CYS CB C 44.2 0.1 1 29 4 4 CYS N N 118.8 0.1 1 30 5 5 THR H H 8.38 0.01 1 31 5 5 THR HA H 4.26 0.01 1 32 5 5 THR HB H 4.03 0.01 1 33 5 5 THR HG2 H 1.21 0.01 1 34 5 5 THR CA C 62.5 0.1 1 35 5 5 THR CB C 69.1 0.1 1 36 5 5 THR CG2 C 22.0 0.1 1 37 5 5 THR N N 119.8 0.1 1 38 6 6 THR H H 8.23 0.01 1 39 6 6 THR HA H 4.59 0.01 1 40 6 6 THR HB H 4.16 0.01 1 41 6 6 THR HG2 H 1.15 0.01 1 42 6 6 THR CA C 64.7 0.1 1 43 6 6 THR CB C 70.8 0.1 1 44 6 6 THR CG2 C 21.0 0.1 1 45 6 6 THR N N 116.4 0.1 1 46 7 7 GLY H H 8.24 0.01 1 47 7 7 GLY HA2 H 4.08 0.01 2 48 7 7 GLY HA3 H 4.19 0.01 2 49 7 7 GLY CA C 45.5 0.1 1 50 7 7 GLY N N 108.9 0.1 1 51 8 8 PRO HA H 4.59 0.01 1 52 8 8 PRO HB2 H 1.92 0.01 2 53 8 8 PRO HB3 H 2.56 0.01 2 54 8 8 PRO HD2 H 3.67 0.01 2 55 8 8 PRO HD3 H 3.79 0.01 2 56 8 8 PRO HG2 H 2.00 0.01 2 57 8 8 PRO HG3 H 2.14 0.01 2 58 8 8 PRO CA C 60.4 0.1 1 59 8 8 PRO CB C 33.2 0.1 1 60 8 8 PRO CD C 49.7 0.1 1 61 8 8 PRO CG C 28.1 0.1 1 62 9 9 CYS H H 8.63 0.01 1 63 9 9 CYS HA H 4.81 0.01 1 64 9 9 CYS HB2 H 2.52 0.01 2 65 9 9 CYS HB3 H 3.84 0.01 2 66 9 9 CYS CA C 56.1 0.1 1 67 9 9 CYS CB C 40.8 0.1 1 68 9 9 CYS N N 112.8 0.1 1 69 10 10 CYS H H 8.26 0.01 1 70 10 10 CYS HA H 5.09 0.01 1 71 10 10 CYS HB2 H 2.46 0.01 2 72 10 10 CYS HB3 H 3.41 0.01 2 73 10 10 CYS CA C 54.4 0.1 1 74 10 10 CYS CB C 48.6 0.1 1 75 10 10 CYS N N 118.3 0.1 1 76 11 11 ARG H H 8.95 0.01 1 77 11 11 ARG HA H 4.53 0.01 1 78 11 11 ARG HB2 H 1.60 0.01 2 79 11 11 ARG HB3 H 1.73 0.01 2 80 11 11 ARG HD2 H 3.20 0.01 1 81 11 11 ARG HD3 H 3.20 0.01 1 82 11 11 ARG HE H 7.30 0.01 1 83 11 11 ARG HG2 H 1.41 0.01 2 84 11 11 ARG HG3 H 1.65 0.01 2 85 11 11 ARG CA C 55.6 0.1 1 86 11 11 ARG CB C 32.0 0.1 1 87 11 11 ARG CD C 43.2 0.1 1 88 11 11 ARG CG C 27.2 0.1 1 89 11 11 ARG N N 122.0 0.1 1 90 11 11 ARG NE N 109.4 0.1 1 91 12 12 GLN H H 9.62 0.01 1 92 12 12 GLN HA H 3.85 0.01 1 93 12 12 GLN HB2 H 2.07 0.01 2 94 12 12 GLN HB3 H 2.21 0.01 2 95 12 12 GLN HE21 H 6.84 0.01 2 96 12 12 GLN HE22 H 7.51 0.01 2 97 12 12 GLN HG2 H 2.28 0.01 2 98 12 12 GLN HG3 H 2.36 0.01 2 99 12 12 GLN CA C 57.6 0.1 1 100 12 12 GLN CB C 26.5 0.1 1 101 12 12 GLN CG C 34.4 0.1 1 102 12 12 GLN N N 126.9 0.1 1 103 12 12 GLN NE2 N 112.1 0.1 1 104 13 13 CYS H H 8.73 0.01 1 105 13 13 CYS HA H 3.53 0.01 1 106 13 13 CYS HB2 H 3.28 0.01 2 107 13 13 CYS HB3 H 3.35 0.01 2 108 13 13 CYS N N 108.3 0.1 1 109 14 14 LYS H H 7.98 0.01 1 110 14 14 LYS HA H 4.58 0.01 1 111 14 14 LYS HB2 H 1.82 0.01 1 112 14 14 LYS HB3 H 1.82 0.01 1 113 14 14 LYS HD2 H 1.67 0.01 1 114 14 14 LYS HD3 H 1.67 0.01 1 115 14 14 LYS HE2 H 2.99 0.01 1 116 14 14 LYS HE3 H 2.99 0.01 1 117 14 14 LYS HG2 H 1.40 0.01 2 118 14 14 LYS HG3 H 1.46 0.01 2 119 14 14 LYS CA C 54.7 0.1 1 120 14 14 LYS CB C 33.8 0.1 1 121 14 14 LYS CD C 28.7 0.1 1 122 14 14 LYS CE C 42.0 0.1 1 123 14 14 LYS CG C 24.7 0.1 1 124 14 14 LYS N N 121.0 0.1 1 125 15 15 LEU H H 8.56 0.01 1 126 15 15 LEU HA H 4.21 0.01 1 127 15 15 LEU HB2 H 1.10 0.01 2 128 15 15 LEU HB3 H 1.55 0.01 2 129 15 15 LEU HD1 H 0.51 0.01 2 130 15 15 LEU HD2 H 0.81 0.01 2 131 15 15 LEU HG H 1.56 0.01 1 132 15 15 LEU CA C 56.1 0.1 1 133 15 15 LEU CB C 42.4 0.1 1 134 15 15 LEU CD1 C 24.5 0.1 2 135 15 15 LEU CD2 C 25.2 0.1 2 136 15 15 LEU CG C 27.1 0.1 1 137 15 15 LEU N N 125.4 0.1 1 138 16 16 LYS H H 8.66 0.01 1 139 16 16 LYS HA H 4.44 0.01 1 140 16 16 LYS HB2 H 1.68 0.01 2 141 16 16 LYS HB3 H 1.76 0.01 2 142 16 16 LYS HD2 H 1.69 0.01 2 143 16 16 LYS HD3 H 1.83 0.01 2 144 16 16 LYS HE2 H 2.69 0.01 2 145 16 16 LYS HE3 H 2.83 0.01 2 146 16 16 LYS HG2 H 1.03 0.01 2 147 16 16 LYS HG3 H 1.38 0.01 2 148 16 16 LYS CA C 55.0 0.1 1 149 16 16 LYS CB C 31.5 0.1 1 150 16 16 LYS CD C 30.4 0.1 1 151 16 16 LYS CE C 42.2 0.1 1 152 16 16 LYS CG C 26.7 0.1 1 153 16 16 LYS N N 123.8 0.1 1 154 17 17 PRO HA H 4.38 0.01 1 155 17 17 PRO HB2 H 1.77 0.01 2 156 17 17 PRO HB3 H 2.33 0.01 2 157 17 17 PRO HD2 H 3.51 0.01 2 158 17 17 PRO HD3 H 3.77 0.01 2 159 17 17 PRO HG2 H 1.92 0.01 2 160 17 17 PRO HG3 H 2.01 0.01 2 161 17 17 PRO CA C 62.4 0.1 1 162 17 17 PRO CB C 32.8 0.1 1 163 17 17 PRO CD C 50.4 0.1 1 164 17 17 PRO CG C 27.4 0.1 1 165 18 18 ALA H H 8.86 0.01 1 166 18 18 ALA HA H 3.85 0.01 1 167 18 18 ALA HB H 1.26 0.01 1 168 18 18 ALA CA C 52.8 0.1 1 169 18 18 ALA CB C 18.0 0.1 1 170 18 18 ALA N N 125.1 0.1 1 171 19 19 GLY H H 8.40 0.01 1 172 19 19 GLY HA2 H 3.42 0.01 2 173 19 19 GLY HA3 H 4.30 0.01 2 174 19 19 GLY CA C 45.0 0.1 1 175 19 19 GLY N N 109.4 0.1 1 176 20 20 THR H H 7.50 0.01 1 177 20 20 THR HA H 4.18 0.01 1 178 20 20 THR HB H 3.72 0.01 1 179 20 20 THR HG2 H 1.32 0.01 1 180 20 20 THR CA C 63.7 0.1 1 181 20 20 THR CB C 69.8 0.1 1 182 20 20 THR CG2 C 21.7 0.1 1 183 20 20 THR N N 116.9 0.1 1 184 21 21 THR H H 9.16 0.01 1 185 21 21 THR HA H 4.31 0.01 1 186 21 21 THR HB H 4.09 0.01 1 187 21 21 THR HG2 H 1.15 0.01 1 188 21 21 THR CA C 64.8 0.1 1 189 21 21 THR CB C 68.9 0.1 1 190 21 21 THR CG2 C 22.2 0.1 1 191 21 21 THR N N 125.3 0.1 1 192 22 22 CYS H H 9.03 0.01 1 193 22 22 CYS HA H 4.94 0.01 1 194 22 22 CYS HB2 H 2.88 0.01 2 195 22 22 CYS HB3 H 3.05 0.01 2 196 22 22 CYS CA C 54.8 0.1 1 197 22 22 CYS CB C 43.9 0.1 1 198 22 22 CYS N N 121.1 0.1 1 199 23 23 TRP H H 7.90 0.01 1 200 23 23 TRP HA H 4.66 0.01 1 201 23 23 TRP HB2 H 2.72 0.01 2 202 23 23 TRP HB3 H 3.30 0.01 2 203 23 23 TRP HD1 H 6.90 0.01 1 204 23 23 TRP HE1 H 10.00 0.01 1 205 23 23 TRP HE3 H 7.07 0.01 1 206 23 23 TRP HH2 H 7.09 0.01 1 207 23 23 TRP HZ2 H 7.36 0.01 1 208 23 23 TRP HZ3 H 6.81 0.01 1 209 23 23 TRP CA C 57.5 0.1 1 210 23 23 TRP CB C 31.4 0.1 1 211 23 23 TRP N N 123.2 0.1 1 212 23 23 TRP NE1 N 129.3 0.1 1 213 24 24 LYS H H 8.11 0.01 1 214 24 24 LYS HA H 4.64 0.01 1 215 24 24 LYS HB2 H 1.52 0.01 2 216 24 24 LYS HB3 H 1.63 0.01 2 217 24 24 LYS HD2 H 1.50 0.01 2 218 24 24 LYS HD3 H 1.58 0.01 2 219 24 24 LYS HE2 H 2.85 0.01 1 220 24 24 LYS HE3 H 2.85 0.01 1 221 24 24 LYS HG2 H 1.17 0.01 2 222 24 24 LYS HG3 H 1.25 0.01 2 223 24 24 LYS CB C 34.6 0.1 1 224 24 24 LYS CD C 29.1 0.1 1 225 24 24 LYS CE C 41.8 0.1 1 226 24 24 LYS CG C 24.4 0.1 1 227 24 24 LYS N N 126.7 0.1 1 228 25 25 THR H H 8.29 0.01 1 229 25 25 THR HA H 4.47 0.01 1 230 25 25 THR HB H 4.48 0.01 1 231 25 25 THR HG2 H 0.84 0.01 1 232 25 25 THR CA C 59.7 0.1 1 233 25 25 THR CB C 71.4 0.1 1 234 25 25 THR CG2 C 21.3 0.1 1 235 25 25 THR N N 115.5 0.1 1 236 26 26 SER H H 8.57 0.01 1 237 26 26 SER HA H 4.17 0.01 1 238 26 26 SER HB2 H 3.90 0.01 2 239 26 26 SER HB3 H 3.93 0.01 2 240 26 26 SER CA C 60.4 0.1 1 241 26 26 SER CB C 62.8 0.1 1 242 26 26 SER N N 114.3 0.1 1 243 27 27 VAL H H 7.67 0.01 1 244 27 27 VAL HA H 4.29 0.01 1 245 27 27 VAL HB H 2.14 0.01 1 246 27 27 VAL HG1 H 0.83 0.01 2 247 27 27 VAL HG2 H 0.88 0.01 2 248 27 27 VAL CA C 62.3 0.1 1 249 27 27 VAL CB C 33.3 0.1 1 250 27 27 VAL CG1 C 19.7 0.1 2 251 27 27 VAL CG2 C 21.2 0.1 2 252 27 27 VAL N N 114.5 0.1 1 253 28 28 SER H H 7.49 0.01 1 254 28 28 SER HA H 4.70 0.01 1 255 28 28 SER HB2 H 3.72 0.01 2 256 28 28 SER HB3 H 3.75 0.01 2 257 28 28 SER CA C 57.6 0.1 1 258 28 28 SER CB C 65.1 0.1 1 259 28 28 SER N N 115.3 0.1 1 260 29 29 SER H H 8.32 0.01 1 261 29 29 SER HA H 4.94 0.01 1 262 29 29 SER HB2 H 3.39 0.01 2 263 29 29 SER HB3 H 3.55 0.01 2 264 29 29 SER CA C 58.0 0.1 1 265 29 29 SER CB C 65.4 0.1 1 266 29 29 SER N N 116.8 0.1 1 267 30 30 HIS H H 8.75 0.01 1 268 30 30 HIS HA H 4.88 0.01 1 269 30 30 HIS HB2 H 3.00 0.01 2 270 30 30 HIS HB3 H 3.13 0.01 2 271 30 30 HIS HD2 H 6.98 0.01 1 272 30 30 HIS HE1 H 8.20 0.01 1 273 30 30 HIS CA C 52.9 0.1 1 274 30 30 HIS CB C 32.3 0.1 1 275 30 30 HIS N N 119.4 0.1 1 276 31 31 TYR H H 8.67 0.01 1 277 31 31 TYR HA H 5.30 0.01 1 278 31 31 TYR HB2 H 2.65 0.01 2 279 31 31 TYR HB3 H 2.71 0.01 2 280 31 31 TYR HD1 H 6.94 0.01 1 281 31 31 TYR HD2 H 6.94 0.01 1 282 31 31 TYR HE1 H 6.75 0.01 1 283 31 31 TYR HE2 H 6.75 0.01 1 284 31 31 TYR CA C 56.5 0.1 1 285 31 31 TYR CB C 42.1 0.1 1 286 31 31 TYR N N 120.2 0.1 1 287 32 32 CYS H H 9.43 0.01 1 288 32 32 CYS HA H 4.88 0.01 1 289 32 32 CYS HB2 H 2.61 0.01 2 290 32 32 CYS HB3 H 3.90 0.01 2 291 32 32 CYS CA C 53.7 0.1 1 292 32 32 CYS CB C 37.6 0.1 1 293 32 32 CYS N N 119.9 0.1 1 294 33 33 THR H H 10.00 0.01 1 295 33 33 THR HA H 4.47 0.01 1 296 33 33 THR HB H 4.52 0.01 1 297 33 33 THR HG2 H 1.44 0.01 1 298 33 33 THR CA C 62.4 0.1 1 299 33 33 THR CB C 71.6 0.1 1 300 33 33 THR CG2 C 21.5 0.1 1 301 33 33 THR N N 112.6 0.1 1 302 34 34 GLY H H 8.33 0.01 1 303 34 34 GLY HA2 H 4.17 0.01 2 304 34 34 GLY HA3 H 4.37 0.01 2 305 34 34 GLY CA C 45.7 0.1 1 306 34 34 GLY N N 110.7 0.1 1 307 35 35 ARG H H 8.14 0.01 1 308 35 35 ARG HA H 4.58 0.01 1 309 35 35 ARG HB2 H 1.62 0.01 2 310 35 35 ARG HB3 H 1.98 0.01 2 311 35 35 ARG HD2 H 3.16 0.01 2 312 35 35 ARG HD3 H 3.21 0.01 2 313 35 35 ARG HE H 7.21 0.01 1 314 35 35 ARG HG2 H 1.50 0.01 1 315 35 35 ARG HG3 H 1.50 0.01 1 316 35 35 ARG CA C 55.5 0.1 1 317 35 35 ARG CB C 32.4 0.1 1 318 35 35 ARG CD C 43.0 0.1 1 319 35 35 ARG CG C 27.1 0.1 1 320 35 35 ARG N N 114.6 0.1 1 321 35 35 ARG NE N 109.9 0.1 1 322 36 36 SER H H 7.15 0.01 1 323 36 36 SER HA H 4.63 0.01 1 324 36 36 SER HB2 H 3.68 0.01 2 325 36 36 SER HB3 H 4.05 0.01 2 326 36 36 SER CA C 56.4 0.1 1 327 36 36 SER CB C 64.8 0.1 1 328 36 36 SER N N 112.5 0.1 1 329 37 37 CYS H H 9.13 0.01 1 330 37 37 CYS HA H 4.43 0.01 1 331 37 37 CYS HB2 H 2.65 0.01 2 332 37 37 CYS HB3 H 2.83 0.01 2 333 37 37 CYS CA C 54.2 0.1 1 334 37 37 CYS N N 119.1 0.1 1 335 38 38 GLU H H 8.46 0.01 1 336 38 38 GLU HA H 4.24 0.01 1 337 38 38 GLU HB2 H 1.84 0.01 2 338 38 38 GLU HB3 H 1.89 0.01 2 339 38 38 GLU HG2 H 2.14 0.01 2 340 38 38 GLU HG3 H 2.21 0.01 2 341 38 38 GLU CA C 56.1 0.1 1 342 38 38 GLU CB C 29.9 0.1 1 343 38 38 GLU CG C 35.5 0.1 1 344 38 38 GLU N N 122.2 0.1 1 345 39 39 CYS H H 9.09 0.01 1 346 39 39 CYS HA H 5.34 0.01 1 347 39 39 CYS HB2 H 2.65 0.01 2 348 39 39 CYS HB3 H 2.90 0.01 2 349 39 39 CYS CA C 51.7 0.1 1 350 39 39 CYS CB C 39.1 0.1 1 351 39 39 CYS N N 124.2 0.1 1 352 40 40 PRO HA H 4.23 0.01 1 353 40 40 PRO HB2 H 1.68 0.01 2 354 40 40 PRO HB3 H 2.09 0.01 2 355 40 40 PRO HD2 H 3.53 0.01 2 356 40 40 PRO HD3 H 4.00 0.01 2 357 40 40 PRO HG2 H 2.02 0.01 2 358 40 40 PRO HG3 H 2.21 0.01 2 359 40 40 PRO CA C 63.7 0.1 1 360 40 40 PRO CB C 32.3 0.1 1 361 40 40 PRO CD C 52.2 0.1 1 362 40 40 PRO CG C 28.1 0.1 1 363 41 41 SER H H 8.36 0.01 1 364 41 41 SER HA H 3.86 0.01 1 365 41 41 SER HB2 H 3.61 0.01 2 366 41 41 SER HB3 H 3.64 0.01 2 367 41 41 SER CA C 58.4 0.1 1 368 41 41 SER CB C 63.4 0.1 1 369 41 41 SER N N 115.5 0.1 1 370 42 42 TYR H H 7.46 0.01 1 371 42 42 TYR HA H 4.69 0.01 1 372 42 42 TYR HB2 H 2.76 0.01 2 373 42 42 TYR HB3 H 2.94 0.01 2 374 42 42 TYR HD1 H 6.94 0.01 1 375 42 42 TYR HD2 H 6.94 0.01 1 376 42 42 TYR HE1 H 6.72 0.01 1 377 42 42 TYR HE2 H 6.72 0.01 1 378 42 42 TYR CA C 54.4 0.1 1 379 42 42 TYR CB C 38.4 0.1 1 380 42 42 TYR N N 121.1 0.1 1 381 43 43 PRO HA H 4.31 0.01 1 382 43 43 PRO HB2 H 1.92 0.01 2 383 43 43 PRO HB3 H 2.11 0.01 2 384 43 43 PRO HD2 H 3.33 0.01 2 385 43 43 PRO HD3 H 3.55 0.01 2 386 43 43 PRO HG2 H 1.90 0.01 1 387 43 43 PRO HG3 H 1.90 0.01 1 388 43 43 PRO CA C 63.1 0.1 1 389 43 43 PRO CB C 32.1 0.1 1 390 43 43 PRO CD C 50.4 0.1 1 391 43 43 PRO CG C 27.1 0.1 1 392 44 44 GLY H H 7.92 0.01 1 393 44 44 GLY HA2 H 3.91 0.01 2 394 44 44 GLY HA3 H 3.98 0.01 2 395 44 44 GLY CA C 45.2 0.1 1 396 44 44 GLY N N 108.1 0.1 1 397 45 45 ASN H H 8.32 0.01 1 398 45 45 ASN HA H 4.79 0.01 1 399 45 45 ASN HB2 H 2.67 0.01 2 400 45 45 ASN HB3 H 2.80 0.01 2 401 45 45 ASN HD21 H 6.84 0.01 2 402 45 45 ASN HD22 H 7.52 0.01 2 403 45 45 ASN CA C 53.1 0.1 1 404 45 45 ASN CB C 39.3 0.1 1 405 45 45 ASN N N 118.8 0.1 1 406 45 45 ASN ND2 N 112.7 0.1 1 407 46 46 GLY H H 8.05 0.01 1 408 46 46 GLY HA2 H 3.65 0.01 2 409 46 46 GLY HA3 H 3.72 0.01 2 410 46 46 GLY CA C 46.0 0.1 1 411 46 46 GLY N N 114.8 0.1 1 stop_ save_