data_16151 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of jerdostatin from Trimeresurus jerdonii, with deletion of two residues (N45 G46) from the C-terminal end ; _BMRB_accession_number 16151 _BMRB_flat_file_name bmr16151.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" 233 "13C chemical shifts" 111 "15N chemical shifts" 44 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 -N45G46 polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'jerdostatin -N45G46 polypeptide' $jerdostatin_-N45G46 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_-N45G46 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common jerdostatin_-N45G46 _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 44 _Mol_residue_sequence ; AMDCTTGPCCRQCKLKPAGT TCWRTSvSSHYCTGRSCECP SYPG ; 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 ARG 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 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 46 100.00 100.00 6.45e-22 BMRB 16150 jerdostatin_R24K 100.00 46 97.73 100.00 1.67e-21 BMRB 16152 jerdostatin_R24K_-N45G46 100.00 44 97.73 100.00 1.79e-21 PDB 2W9O "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii" 100.00 46 100.00 100.00 6.45e-22 PDB 2W9U "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii" 100.00 46 97.73 100.00 1.67e-21 PDB 2W9V "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" 100.00 44 100.00 100.00 7.39e-22 PDB 2W9W "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" 100.00 44 97.73 100.00 1.79e-21 EMBL CAJ34936 "disintegrin CV-short precursor [Cerastes vipera]" 93.18 43 100.00 100.00 3.48e-19 EMBL CAK12627 "RTS-containing short disintegrin ML-G3 precursor [Macrovipera lebetina transmediterranea]" 93.18 43 100.00 100.00 3.48e-19 EMBL CAL18287 "RTS-containing short disintegrin [Echis ocellatus]" 93.18 43 100.00 100.00 3.48e-19 GB AAP20878 "jerdostatin [Protobothrops jerdonii]" 93.18 110 100.00 100.00 2.78e-20 SP Q3BK17 "RecName: Full=Disintegrin CV; AltName: Full=Disintegrin CV-short" 93.18 43 100.00 100.00 3.48e-19 SP Q7ZZM2 "RecName: Full=Disintegrin jerdostatin; Flags: Precursor" 93.18 110 100.00 100.00 2.78e-20 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_-N45G46 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_-N45G46 '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_-N45G46 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 -N45G46 polypeptide' _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 HG2 H 2.53 0.01 2 10 2 2 MET HG3 H 2.57 0.01 2 11 2 2 MET CA C 55.4 0.1 1 12 2 2 MET CB C 32.9 0.1 1 13 2 2 MET CG C 31.9 0.1 1 14 2 2 MET N N 119.9 0.1 1 15 3 3 ASP H H 8.50 0.01 1 16 3 3 ASP HA H 4.61 0.01 1 17 3 3 ASP HB2 H 2.59 0.01 2 18 3 3 ASP HB3 H 2.68 0.01 2 19 3 3 ASP CA C 54.1 0.1 1 20 3 3 ASP CB C 40.9 0.1 1 21 3 3 ASP N N 122.4 0.1 1 22 4 4 CYS H H 8.16 0.01 1 23 4 4 CYS HA H 4.77 0.01 1 24 4 4 CYS HB2 H 3.24 0.01 1 25 4 4 CYS HB3 H 3.24 0.01 1 26 4 4 CYS CA C 55.8 0.1 1 27 4 4 CYS CB C 44.2 0.1 1 28 4 4 CYS N N 118.6 0.1 1 29 5 5 THR H H 8.38 0.01 1 30 5 5 THR HA H 4.26 0.01 1 31 5 5 THR HB H 4.03 0.01 1 32 5 5 THR HG2 H 1.21 0.01 1 33 5 5 THR CA C 62.5 0.1 1 34 5 5 THR CB C 69.1 0.1 1 35 5 5 THR CG2 C 22.0 0.1 1 36 5 5 THR N N 119.7 0.1 1 37 6 6 THR H H 8.22 0.01 1 38 6 6 THR HA H 4.59 0.01 1 39 6 6 THR HB H 4.17 0.01 1 40 6 6 THR HG2 H 1.15 0.01 1 41 6 6 THR CA C 64.6 0.1 1 42 6 6 THR CB C 70.9 0.1 1 43 6 6 THR CG2 C 21.0 0.1 1 44 6 6 THR N N 116.4 0.1 1 45 7 7 GLY H H 8.24 0.01 1 46 7 7 GLY HA2 H 4.08 0.01 2 47 7 7 GLY HA3 H 4.18 0.01 2 48 7 7 GLY CA C 45.5 0.1 1 49 7 7 GLY N N 108.9 0.1 1 50 8 8 PRO HA H 4.59 0.01 1 51 8 8 PRO HB2 H 1.92 0.01 2 52 8 8 PRO HB3 H 2.58 0.01 2 53 8 8 PRO HD2 H 3.66 0.01 2 54 8 8 PRO HD3 H 3.80 0.01 2 55 8 8 PRO HG2 H 2.01 0.01 2 56 8 8 PRO HG3 H 2.17 0.01 2 57 8 8 PRO CA C 60.4 0.1 1 58 8 8 PRO CB C 33.2 0.1 1 59 8 8 PRO CD C 49.7 0.1 1 60 8 8 PRO CG C 28.1 0.1 1 61 9 9 CYS H H 8.64 0.01 1 62 9 9 CYS HA H 4.82 0.01 1 63 9 9 CYS HB2 H 2.52 0.01 2 64 9 9 CYS HB3 H 3.84 0.01 2 65 9 9 CYS CA C 56.1 0.1 1 66 9 9 CYS CB C 40.7 0.1 1 67 9 9 CYS N N 112.9 0.1 1 68 10 10 CYS H H 8.27 0.01 1 69 10 10 CYS HA H 5.09 0.01 1 70 10 10 CYS HB2 H 2.46 0.01 2 71 10 10 CYS HB3 H 3.42 0.01 2 72 10 10 CYS CA C 54.4 0.1 1 73 10 10 CYS CB C 48.7 0.1 1 74 10 10 CYS N N 118.3 0.1 1 75 11 11 ARG H H 8.95 0.01 1 76 11 11 ARG HA H 4.54 0.01 1 77 11 11 ARG HB2 H 1.73 0.01 2 78 11 11 ARG HD2 H 3.20 0.01 1 79 11 11 ARG HD3 H 3.20 0.01 1 80 11 11 ARG HE H 7.29 0.01 1 81 11 11 ARG HG2 H 1.41 0.01 2 82 11 11 ARG HG3 H 1.64 0.01 2 83 11 11 ARG CA C 55.6 0.1 1 84 11 11 ARG CB C 32.0 0.1 1 85 11 11 ARG CD C 43.2 0.1 1 86 11 11 ARG CG C 27.1 0.1 1 87 11 11 ARG N N 122.1 0.1 1 88 11 11 ARG NE N 109.3 0.1 1 89 12 12 GLN H H 9.61 0.01 1 90 12 12 GLN HA H 3.85 0.01 1 91 12 12 GLN HB2 H 2.08 0.01 2 92 12 12 GLN HB3 H 2.21 0.01 2 93 12 12 GLN HE21 H 6.84 0.01 2 94 12 12 GLN HE22 H 7.51 0.01 2 95 12 12 GLN HG2 H 2.29 0.01 2 96 12 12 GLN HG3 H 2.36 0.01 2 97 12 12 GLN CA C 57.5 0.1 1 98 12 12 GLN CB C 26.5 0.1 1 99 12 12 GLN CG C 34.4 0.1 1 100 12 12 GLN N N 126.9 0.1 1 101 12 12 GLN NE2 N 112.2 0.1 1 102 13 13 CYS H H 8.73 0.01 1 103 13 13 CYS HA H 3.51 0.01 1 104 13 13 CYS N N 108.4 0.1 1 105 14 14 LYS H H 7.98 0.01 1 106 14 14 LYS HA H 4.57 0.01 1 107 14 14 LYS HB2 H 1.81 0.01 1 108 14 14 LYS HB3 H 1.81 0.01 1 109 14 14 LYS HD2 H 1.66 0.01 1 110 14 14 LYS HD3 H 1.66 0.01 1 111 14 14 LYS HE2 H 2.99 0.01 1 112 14 14 LYS HE3 H 2.99 0.01 1 113 14 14 LYS HG2 H 1.41 0.01 2 114 14 14 LYS HG3 H 1.45 0.01 2 115 14 14 LYS CA C 54.6 0.1 1 116 14 14 LYS CB C 33.8 0.1 1 117 14 14 LYS CD C 28.7 0.1 1 118 14 14 LYS CE C 42.0 0.1 1 119 14 14 LYS CG C 24.7 0.1 1 120 14 14 LYS N N 121.0 0.1 1 121 15 15 LEU H H 8.55 0.01 1 122 15 15 LEU HA H 4.20 0.01 1 123 15 15 LEU HB2 H 1.09 0.01 2 124 15 15 LEU HB3 H 1.55 0.01 2 125 15 15 LEU HD1 H 0.51 0.01 2 126 15 15 LEU HD2 H 0.82 0.01 2 127 15 15 LEU HG H 1.55 0.01 1 128 15 15 LEU CA C 56.1 0.1 1 129 15 15 LEU CB C 42.4 0.1 1 130 15 15 LEU CD1 C 24.4 0.1 2 131 15 15 LEU CD2 C 25.2 0.1 2 132 15 15 LEU CG C 27.1 0.1 1 133 15 15 LEU N N 125.3 0.1 1 134 16 16 LYS H H 8.66 0.01 1 135 16 16 LYS HA H 4.46 0.01 1 136 16 16 LYS HB2 H 1.68 0.01 2 137 16 16 LYS HB3 H 1.76 0.01 2 138 16 16 LYS HD2 H 1.69 0.01 2 139 16 16 LYS HD3 H 1.82 0.01 2 140 16 16 LYS HE2 H 2.69 0.01 2 141 16 16 LYS HE3 H 2.84 0.01 2 142 16 16 LYS HG2 H 1.03 0.01 2 143 16 16 LYS HG3 H 1.39 0.01 2 144 16 16 LYS CA C 55.0 0.1 1 145 16 16 LYS CB C 31.5 0.1 1 146 16 16 LYS CD C 30.4 0.1 1 147 16 16 LYS CE C 42.2 0.1 1 148 16 16 LYS CG C 26.7 0.1 1 149 16 16 LYS N N 123.8 0.1 1 150 17 17 PRO HA H 4.38 0.01 1 151 17 17 PRO HB2 H 1.76 0.01 2 152 17 17 PRO HB3 H 2.32 0.01 2 153 17 17 PRO HD2 H 3.51 0.01 2 154 17 17 PRO HD3 H 3.77 0.01 2 155 17 17 PRO HG2 H 1.91 0.01 2 156 17 17 PRO HG3 H 2.01 0.01 2 157 17 17 PRO CA C 62.4 0.1 1 158 17 17 PRO CB C 32.6 0.1 1 159 17 17 PRO CD C 50.4 0.1 1 160 17 17 PRO CG C 27.4 0.1 1 161 18 18 ALA H H 8.86 0.01 1 162 18 18 ALA HA H 3.84 0.01 1 163 18 18 ALA HB H 1.25 0.01 1 164 18 18 ALA CA C 52.8 0.1 1 165 18 18 ALA CB C 18.0 0.1 1 166 18 18 ALA N N 125.1 0.1 1 167 19 19 GLY H H 8.40 0.01 1 168 19 19 GLY HA2 H 3.41 0.01 2 169 19 19 GLY HA3 H 4.29 0.01 2 170 19 19 GLY CA C 45.0 0.1 1 171 19 19 GLY N N 109.5 0.1 1 172 20 20 THR H H 7.49 0.01 1 173 20 20 THR HA H 4.17 0.01 1 174 20 20 THR HB H 3.73 0.01 1 175 20 20 THR HG2 H 1.32 0.01 1 176 20 20 THR CA C 63.7 0.1 1 177 20 20 THR CB C 69.8 0.1 1 178 20 20 THR CG2 C 21.7 0.1 1 179 20 20 THR N N 117.0 0.1 1 180 21 21 THR H H 9.15 0.01 1 181 21 21 THR HA H 4.31 0.01 1 182 21 21 THR HB H 4.07 0.01 1 183 21 21 THR HG2 H 1.12 0.01 1 184 21 21 THR CA C 64.8 0.1 1 185 21 21 THR CB C 68.9 0.1 1 186 21 21 THR CG2 C 22.1 0.1 1 187 21 21 THR N N 125.3 0.1 1 188 22 22 CYS H H 9.00 0.01 1 189 22 22 CYS HA H 4.95 0.01 1 190 22 22 CYS HB2 H 2.88 0.01 2 191 22 22 CYS HB3 H 3.06 0.01 2 192 22 22 CYS CA C 54.7 0.1 1 193 22 22 CYS CB C 43.9 0.1 1 194 22 22 CYS N N 121.1 0.1 1 195 23 23 TRP H H 7.99 0.01 1 196 23 23 TRP HA H 4.65 0.01 1 197 23 23 TRP HB2 H 2.74 0.01 2 198 23 23 TRP HB3 H 3.29 0.01 2 199 23 23 TRP HD1 H 6.90 0.01 1 200 23 23 TRP HE1 H 9.98 0.01 1 201 23 23 TRP HH2 H 7.10 0.01 1 202 23 23 TRP HZ2 H 7.36 0.01 1 203 23 23 TRP HZ3 H 6.80 0.01 1 204 23 23 TRP CA C 57.5 0.1 1 205 23 23 TRP N N 123.2 0.1 1 206 23 23 TRP NE1 N 129.3 0.1 1 207 24 24 ARG H H 8.08 0.01 1 208 24 24 ARG HA H 4.63 0.01 1 209 24 24 ARG HB2 H 1.54 0.01 2 210 24 24 ARG HB3 H 1.64 0.01 2 211 24 24 ARG HD2 H 2.99 0.01 2 212 24 24 ARG HD3 H 3.03 0.01 2 213 24 24 ARG HE H 7.03 0.01 1 214 24 24 ARG HG2 H 1.39 0.01 2 215 24 24 ARG HG3 H 1.44 0.01 2 216 24 24 ARG CB C 32.4 0.1 1 217 24 24 ARG CD C 43.3 0.1 1 218 24 24 ARG CG C 26.8 0.1 1 219 24 24 ARG N N 125.9 0.1 1 220 24 24 ARG NE N 109.6 0.1 1 221 25 25 THR H H 8.28 0.01 1 222 25 25 THR HA H 4.46 0.01 1 223 25 25 THR HB H 4.48 0.01 1 224 25 25 THR HG2 H 0.90 0.01 1 225 25 25 THR CA C 59.8 0.1 1 226 25 25 THR CB C 71.4 0.1 1 227 25 25 THR CG2 C 21.3 0.1 1 228 25 25 THR N N 114.8 0.1 1 229 26 26 SER H H 8.57 0.01 1 230 26 26 SER HA H 4.17 0.01 1 231 26 26 SER HB2 H 3.92 0.01 1 232 26 26 SER HB3 H 3.92 0.01 1 233 26 26 SER CA C 60.4 0.1 1 234 26 26 SER CB C 62.8 0.1 1 235 26 26 SER N N 114.2 0.1 1 236 27 27 VAL H H 7.66 0.01 1 237 27 27 VAL HA H 4.32 0.01 1 238 27 27 VAL HB H 2.17 0.01 1 239 27 27 VAL HG1 H 0.84 0.01 2 240 27 27 VAL HG2 H 0.88 0.01 2 241 27 27 VAL CA C 62.2 0.1 1 242 27 27 VAL CB C 33.3 0.1 1 243 27 27 VAL CG1 C 19.6 0.1 2 244 27 27 VAL CG2 C 21.2 0.1 2 245 27 27 VAL N N 114.1 0.1 1 246 28 28 SER H H 7.50 0.01 1 247 28 28 SER HA H 4.72 0.01 1 248 28 28 SER HB2 H 3.74 0.01 2 249 28 28 SER HB3 H 3.78 0.01 2 250 28 28 SER CA C 57.5 0.1 1 251 28 28 SER CB C 65.0 0.1 1 252 28 28 SER N N 115.5 0.1 1 253 29 29 SER H H 8.36 0.01 1 254 29 29 SER HA H 4.92 0.01 1 255 29 29 SER HB2 H 3.31 0.01 2 256 29 29 SER HB3 H 3.50 0.01 2 257 29 29 SER CB C 65.4 0.1 1 258 29 29 SER N N 117.2 0.1 1 259 30 30 HIS H H 8.73 0.01 1 260 30 30 HIS HA H 4.88 0.01 1 261 30 30 HIS HB2 H 2.97 0.01 2 262 30 30 HIS HB3 H 3.11 0.01 2 263 30 30 HIS HD2 H 6.93 0.01 1 264 30 30 HIS HE1 H 8.10 0.01 1 265 30 30 HIS CB C 32.3 0.1 1 266 30 30 HIS N N 119.7 0.1 1 267 31 31 TYR H H 8.63 0.01 1 268 31 31 TYR HA H 5.30 0.01 1 269 31 31 TYR HB2 H 2.64 0.01 2 270 31 31 TYR HB3 H 2.69 0.01 2 271 31 31 TYR HD1 H 6.93 0.01 1 272 31 31 TYR HD2 H 6.93 0.01 1 273 31 31 TYR HE1 H 6.74 0.01 1 274 31 31 TYR HE2 H 6.74 0.01 1 275 31 31 TYR CA C 56.4 0.1 1 276 31 31 TYR CB C 42.0 0.1 1 277 31 31 TYR N N 120.1 0.1 1 278 32 32 CYS H H 9.43 0.01 1 279 32 32 CYS HA H 4.87 0.01 1 280 32 32 CYS HB2 H 2.60 0.01 2 281 32 32 CYS HB3 H 3.89 0.01 2 282 32 32 CYS CA C 53.7 0.1 1 283 32 32 CYS CB C 37.6 0.1 1 284 32 32 CYS N N 119.9 0.1 1 285 33 33 THR H H 10.0 0.01 1 286 33 33 THR HA H 4.46 0.01 1 287 33 33 THR HB H 4.52 0.01 1 288 33 33 THR HG1 H 5.75 0.01 1 289 33 33 THR HG2 H 1.44 0.01 1 290 33 33 THR CA C 62.4 0.1 1 291 33 33 THR CB C 71.6 0.1 1 292 33 33 THR CG2 C 21.4 0.1 1 293 33 33 THR N N 112.6 0.1 1 294 34 34 GLY H H 8.33 0.01 1 295 34 34 GLY HA2 H 4.16 0.01 2 296 34 34 GLY HA3 H 4.36 0.01 2 297 34 34 GLY CA C 45.7 0.1 1 298 34 34 GLY N N 110.7 0.1 1 299 35 35 ARG H H 8.14 0.01 1 300 35 35 ARG HA H 4.58 0.01 1 301 35 35 ARG HB2 H 1.62 0.01 2 302 35 35 ARG HB3 H 1.98 0.01 2 303 35 35 ARG HD2 H 3.16 0.01 2 304 35 35 ARG HD3 H 3.21 0.01 2 305 35 35 ARG HE H 7.20 0.01 1 306 35 35 ARG HG2 H 1.50 0.01 1 307 35 35 ARG HG3 H 1.50 0.01 1 308 35 35 ARG CA C 55.5 0.1 1 309 35 35 ARG CB C 32.4 0.1 1 310 35 35 ARG CD C 43.0 0.1 1 311 35 35 ARG CG C 27.1 0.1 1 312 35 35 ARG N N 114.6 0.1 1 313 35 35 ARG NE N 109.9 0.1 1 314 36 36 SER H H 7.15 0.01 1 315 36 36 SER HA H 4.62 0.01 1 316 36 36 SER HB2 H 3.68 0.01 2 317 36 36 SER HB3 H 4.05 0.01 2 318 36 36 SER CA C 56.4 0.1 1 319 36 36 SER CB C 64.8 0.1 1 320 36 36 SER N N 112.5 0.1 1 321 37 37 CYS H H 9.12 0.01 1 322 37 37 CYS HA H 4.42 0.01 1 323 37 37 CYS HB2 H 2.65 0.01 2 324 37 37 CYS HB3 H 2.84 0.01 2 325 37 37 CYS CA C 54.2 0.1 1 326 37 37 CYS N N 118.9 0.1 1 327 38 38 GLU H H 8.45 0.01 1 328 38 38 GLU HA H 4.23 0.01 1 329 38 38 GLU HB2 H 1.82 0.01 2 330 38 38 GLU HB3 H 1.87 0.01 2 331 38 38 GLU HG2 H 2.08 0.01 2 332 38 38 GLU HG3 H 2.17 0.01 2 333 38 38 GLU CA C 56.2 0.1 1 334 38 38 GLU CB C 30.1 0.1 1 335 38 38 GLU CG C 35.9 0.1 1 336 38 38 GLU N N 122.4 0.1 1 337 39 39 CYS H H 9.09 0.01 1 338 39 39 CYS HA H 5.35 0.01 1 339 39 39 CYS HB2 H 2.65 0.01 2 340 39 39 CYS HB3 H 2.87 0.01 2 341 39 39 CYS CA C 51.6 0.1 1 342 39 39 CYS CB C 38.9 0.1 1 343 39 39 CYS N N 124.2 0.1 1 344 40 40 PRO HA H 4.24 0.01 1 345 40 40 PRO HB2 H 1.68 0.01 2 346 40 40 PRO HB3 H 2.07 0.01 2 347 40 40 PRO HD2 H 3.50 0.01 2 348 40 40 PRO HD3 H 4.00 0.01 2 349 40 40 PRO HG2 H 2.00 0.01 2 350 40 40 PRO HG3 H 2.21 0.01 2 351 40 40 PRO CA C 63.7 0.1 1 352 40 40 PRO CB C 32.3 0.1 1 353 40 40 PRO CD C 52.2 0.1 1 354 40 40 PRO CG C 28.1 0.1 1 355 41 41 SER H H 8.39 0.01 1 356 41 41 SER HA H 3.84 0.01 1 357 41 41 SER HB2 H 3.60 0.01 2 358 41 41 SER HB3 H 3.66 0.01 2 359 41 41 SER CA C 58.5 0.1 1 360 41 41 SER CB C 63.3 0.1 1 361 41 41 SER N N 115.6 0.1 1 362 42 42 TYR H H 7.34 0.01 1 363 42 42 TYR HA H 4.70 0.01 1 364 42 42 TYR HB2 H 2.79 0.01 2 365 42 42 TYR HB3 H 2.96 0.01 2 366 42 42 TYR HD1 H 6.98 0.01 1 367 42 42 TYR HD2 H 6.98 0.01 1 368 42 42 TYR HE1 H 6.74 0.01 1 369 42 42 TYR HE2 H 6.74 0.01 1 370 42 42 TYR CA C 54.3 0.1 1 371 42 42 TYR CB C 38.4 0.1 1 372 42 42 TYR N N 121.0 0.1 1 373 43 43 PRO HA H 4.29 0.01 1 374 43 43 PRO HB2 H 1.97 0.01 2 375 43 43 PRO HB3 H 2.09 0.01 2 376 43 43 PRO HD2 H 3.41 0.01 2 377 43 43 PRO HD3 H 3.59 0.01 2 378 43 43 PRO HG2 H 1.90 0.01 1 379 43 43 PRO HG3 H 1.90 0.01 1 380 43 43 PRO CA C 63.0 0.1 1 381 43 43 PRO CB C 32.1 0.1 1 382 43 43 PRO CD C 50.4 0.1 1 383 43 43 PRO CG C 26.9 0.1 1 384 44 44 GLY H H 7.63 0.01 1 385 44 44 GLY HA2 H 3.77 0.01 1 386 44 44 GLY HA3 H 3.77 0.01 1 387 44 44 GLY CA C 46.0 0.1 1 388 44 44 GLY N N 114.5 0.1 1 stop_ save_