data_15382 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Nuclear Magnetic Resonance Studies on Huwentoxin-XI from the Chinese Bird Spider Ornithoctonus huwena ; _BMRB_accession_number 15382 _BMRB_flat_file_name bmr15382.str _Entry_type original _Submission_date 2007-07-17 _Accession_date 2007-07-17 _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 Peng Kuan . . 2 Liang Songping . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 334 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-03-13 original author . stop_ _Original_release_date 2008-03-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear magnetic resonance studies on huwentoxin-XI from the Chinese bird spider Ornithoctonus huwena: 15N labeling and sequence-specific 1H, 15N nuclear magnetic resonance assignments ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16820861 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peng Kuan . . 2 Lin Y. . . 3 Liang Songping . . stop_ _Journal_abbreviation 'Acta Biochim. Biophys. Sin. (Shanghai)' _Journal_volume 38 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 457 _Page_last 466 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Huwentoxin-xi _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Huwentoxin-xi $Huwentoxin-xi 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_Huwentoxin-xi _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Huwentoxin-xi _Molecular_mass 6185.185 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; IDTCRLPSDRGRCKASFERW YFNGRTCAKFIYGGCGGNGN KFPTQDACMKRCAKA ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 ASP 3 THR 4 CYS 5 ARG 6 LEU 7 PRO 8 SER 9 ASP 10 ARG 11 GLY 12 ARG 13 CYS 14 LYS 15 ALA 16 SER 17 PHE 18 GLU 19 ARG 20 TRP 21 TYR 22 PHE 23 ASN 24 GLY 25 ARG 26 THR 27 CYS 28 ALA 29 LYS 30 PHE 31 ILE 32 TYR 33 GLY 34 GLY 35 CYS 36 GLY 37 GLY 38 ASN 39 GLY 40 ASN 41 LYS 42 PHE 43 PRO 44 THR 45 GLN 46 ASP 47 ALA 48 CYS 49 MET 50 LYS 51 ARG 52 CYS 53 ALA 54 LYS 55 ALA 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 PDB 2JOT "Nuclear Magnetic Resonance Studies On Huwentoxin-Xi From The Chinese Bird Spider Ornithoctonus Huwena" 100.00 55 98.18 100.00 8.95e-31 GB ABY77743 "HWTX-XI precursor [Haplopelma schmidti]" 100.00 88 98.18 100.00 1.10e-31 GB ACD01237 "HW11g8 toxin-like precursor [Haplopelma schmidti]" 100.00 88 98.18 100.00 9.16e-32 GB AHY30307 "HW11c5 toxin [Haplopelma schmidti]" 100.00 88 98.18 100.00 9.16e-32 GB AHY30328 "HW11c67 toxin [Haplopelma schmidti]" 100.00 88 98.18 100.00 8.86e-32 GB AHY30329 "HW11c75 toxin [Haplopelma schmidti]" 100.00 88 98.18 100.00 1.20e-31 SP P0CH75 "RecName: Full=Kunitz-type serine protease inhibitor hainantoxin F7-25.66; AltName: Full=Peptide F7-25.66" 60.00 33 100.00 100.00 1.37e-14 SP P0DJ77 "RecName: Full=KappaPI-theraphotoxin-Hs1a; Short=KappaPI-TRTX-Hs1a; AltName: Full=Kunitz-type serine protease inhibitor HWTX-XI-" 100.00 88 98.18 100.00 9.16e-32 SP P68425 "RecName: Full=KappaPI-theraphotoxin-Hs1a; Short=KappaPI-TRTX-Hs1a; AltName: Full=Huwentoxin-11g8; Short=HW11g8; AltName: Full=H" 100.00 88 98.18 100.00 9.16e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Huwentoxin-xi 'Chinese bird spider' 29017 Eukaryota Metazoa Ornithoctonus huwena 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 $Huwentoxin-xi 'recombinant technology' . Saccharomyces "cerevisiae strain S-78" . pVT102U 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 $Huwentoxin-xi 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Huwentoxin-xi 5 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ 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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 50 . mM pH 4.0 . 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 huwentoxin-xi H 1 protons ppm 0.01 external direct . . . 1.0 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 DQF-COSY' 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 Huwentoxin-xi _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 ILE HA H 3.85 0.01 . 2 1 1 ILE HB H 1.94 0.01 . 3 1 1 ILE HD1 H 0.97 0.01 . 4 1 1 ILE HG12 H 1.53 0.01 . 5 1 1 ILE HG13 H 1.53 0.01 . 6 1 1 ILE HG2 H 1.24 0.01 . 7 2 2 ASP H H 8.73 0.01 . 8 2 2 ASP HA H 4.77 0.01 . 9 2 2 ASP HB2 H 2.76 0.01 . 10 2 2 ASP HB3 H 2.76 0.01 . 11 3 3 THR H H 8.34 0.01 . 12 3 3 THR HA H 3.73 0.01 . 13 3 3 THR HB H 3.96 0.01 . 14 3 3 THR HG2 H 1.12 0.01 . 15 4 4 CYS H H 8.07 0.01 . 16 4 4 CYS HA H 4.38 0.01 . 17 4 4 CYS HB2 H 2.95 0.01 . 18 4 4 CYS HB3 H 2.95 0.01 . 19 5 5 ARG HA H 4.70 0.01 . 20 5 5 ARG HB2 H 2.19 0.01 . 21 5 5 ARG HB3 H 1.73 0.01 . 22 5 5 ARG HD2 H 3.29 0.01 . 23 5 5 ARG HD3 H 3.29 0.01 . 24 5 5 ARG HG2 H 1.62 0.01 . 25 5 5 ARG HG3 H 1.62 0.01 . 26 5 5 ARG HH11 H 7.44 0.01 . 27 5 5 ARG HH12 H 7.44 0.01 . 28 6 6 LEU H H 7.38 0.01 . 29 6 6 LEU HA H 4.48 0.01 . 30 6 6 LEU HB2 H 1.88 0.01 . 31 6 6 LEU HB3 H 1.58 0.01 . 32 6 6 LEU HD1 H 1.01 0.01 . 33 6 6 LEU HD2 H 0.93 0.01 . 34 6 6 LEU HG H 1.90 0.01 . 35 7 7 PRO HA H 4.59 0.01 . 36 7 7 PRO HB2 H 2.27 0.01 . 37 7 7 PRO HB3 H 1.95 0.01 . 38 7 7 PRO HD2 H 3.78 0.01 . 39 7 7 PRO HD3 H 3.56 0.01 . 40 7 7 PRO HG2 H 2.06 0.01 . 41 7 7 PRO HG3 H 1.84 0.01 . 42 8 8 SER H H 7.76 0.01 . 43 8 8 SER HA H 3.63 0.01 . 44 8 8 SER HB2 H 1.90 0.01 . 45 8 8 SER HB3 H 1.51 0.01 . 46 9 9 ASP H H 7.19 0.01 . 47 9 9 ASP HA H 4.93 0.01 . 48 9 9 ASP HB2 H 2.72 0.01 . 49 9 9 ASP HB3 H 2.40 0.01 . 50 10 10 ARG H H 9.15 0.01 . 51 10 10 ARG HA H 4.65 0.01 . 52 10 10 ARG HB2 H 2.21 0.01 . 53 10 10 ARG HB3 H 2.06 0.01 . 54 10 10 ARG HD2 H 3.22 0.01 . 55 10 10 ARG HD3 H 3.22 0.01 . 56 10 10 ARG HG2 H 1.85 0.01 . 57 10 10 ARG HG3 H 1.85 0.01 . 58 10 10 ARG HH11 H 7.18 0.01 . 59 10 10 ARG HH12 H 7.18 0.01 . 60 11 11 GLY H H 8.42 0.01 . 61 11 11 GLY HA2 H 4.29 0.01 . 62 11 11 GLY HA3 H 4.06 0.01 . 63 12 12 ARG H H 8.27 0.01 . 64 12 12 ARG HA H 4.45 0.01 . 65 12 12 ARG HB2 H 1.97 0.01 . 66 12 12 ARG HB3 H 1.81 0.01 . 67 12 12 ARG HD2 H 3.20 0.01 . 68 12 12 ARG HD3 H 3.20 0.01 . 69 12 12 ARG HG2 H 1.68 0.01 . 70 12 12 ARG HG3 H 1.64 0.01 . 71 12 12 ARG HH11 H 7.19 0.01 . 72 12 12 ARG HH12 H 7.19 0.01 . 73 13 13 CYS H H 9.17 0.01 . 74 13 13 CYS HA H 4.65 0.01 . 75 13 13 CYS HB2 H 3.36 0.01 . 76 13 13 CYS HB3 H 2.88 0.01 . 77 14 14 LYS H H 8.20 0.01 . 78 14 14 LYS HA H 4.36 0.01 . 79 14 14 LYS HB2 H 2.08 0.01 . 80 14 14 LYS HB3 H 1.60 0.01 . 81 14 14 LYS HD2 H 1.60 0.01 . 82 14 14 LYS HD3 H 1.60 0.01 . 83 14 14 LYS HE2 H 2.96 0.01 . 84 14 14 LYS HE3 H 2.96 0.01 . 85 14 14 LYS HG2 H 1.40 0.01 . 86 14 14 LYS HG3 H 1.30 0.01 . 87 14 14 LYS HZ H 7.46 0.01 . 88 15 15 ALA H H 7.85 0.01 . 89 15 15 ALA HA H 4.20 0.01 . 90 15 15 ALA HB H 0.84 0.01 . 91 16 16 SER H H 7.77 0.01 . 92 16 16 SER HA H 4.45 0.01 . 93 16 16 SER HB2 H 3.62 0.01 . 94 16 16 SER HB3 H 3.50 0.01 . 95 17 17 PHE H H 8.18 0.01 . 96 17 17 PHE HA H 4.89 0.01 . 97 17 17 PHE HB2 H 3.06 0.01 . 98 17 17 PHE HB3 H 3.06 0.01 . 99 18 18 GLU H H 9.05 0.01 . 100 18 18 GLU HA H 4.56 0.01 . 101 18 18 GLU HB2 H 2.15 0.01 . 102 18 18 GLU HB3 H 1.85 0.01 . 103 18 18 GLU HG2 H 2.36 0.01 . 104 18 18 GLU HG3 H 2.01 0.01 . 105 19 19 ARG H H 8.65 0.01 . 106 19 19 ARG HA H 4.79 0.01 . 107 19 19 ARG HB2 H 1.73 0.01 . 108 19 19 ARG HB3 H 0.98 0.01 . 109 19 19 ARG HD2 H 3.61 0.01 . 110 19 19 ARG HD3 H 2.84 0.01 . 111 19 19 ARG HG2 H 1.05 0.01 . 112 19 19 ARG HG3 H 1.29 0.01 . 113 19 19 ARG HH11 H 7.61 0.01 . 114 19 19 ARG HH12 H 7.61 0.01 . 115 20 20 TRP H H 8.89 0.01 . 116 20 20 TRP HA H 5.76 0.01 . 117 20 20 TRP HB2 H 3.07 0.01 . 118 20 20 TRP HB3 H 2.84 0.01 . 119 20 20 TRP HD1 H 6.75 0.01 . 120 20 20 TRP HE1 H 10.27 0.01 . 121 20 20 TRP HE3 H 7.10 0.01 . 122 20 20 TRP HH2 H 7.21 0.01 . 123 20 20 TRP HZ2 H 7.52 0.01 . 124 20 20 TRP HZ3 H 7.07 0.01 . 125 21 21 TYR H H 10.28 0.01 . 126 21 21 TYR HA H 5.29 0.01 . 127 21 21 TYR HB2 H 2.95 0.01 . 128 21 21 TYR HB3 H 2.79 0.01 . 129 21 21 TYR HD1 H 7.06 0.01 . 130 21 21 TYR HD2 H 7.06 0.01 . 131 21 21 TYR HE1 H 6.68 0.01 . 132 21 21 TYR HE2 H 6.68 0.01 . 133 22 22 PHE H H 10.19 0.01 . 134 22 22 PHE HA H 4.81 0.01 . 135 22 22 PHE HB2 H 3.70 0.01 . 136 22 22 PHE HB3 H 2.90 0.01 . 137 22 22 PHE HD1 H 7.51 0.01 . 138 22 22 PHE HD2 H 7.51 0.01 . 139 22 22 PHE HE1 H 7.21 0.01 . 140 22 22 PHE HE2 H 7.21 0.01 . 141 22 22 PHE HZ H 7.29 0.01 . 142 23 23 ASN H H 8.26 0.01 . 143 23 23 ASN HA H 4.43 0.01 . 144 23 23 ASN HB2 H 3.38 0.01 . 145 23 23 ASN HB3 H 1.97 0.01 . 146 23 23 ASN HD21 H 7.47 0.01 . 147 23 23 ASN HD22 H 6.62 0.01 . 148 24 24 GLY H H 5.52 0.01 . 149 24 24 GLY HA2 H 4.54 0.01 . 150 24 24 GLY HA3 H 3.39 0.01 . 151 25 25 ARG H H 7.97 0.01 . 152 25 25 ARG HA H 4.39 0.01 . 153 25 25 ARG HB2 H 1.76 0.01 . 154 25 25 ARG HB3 H 1.64 0.01 . 155 25 25 ARG HD2 H 3.16 0.01 . 156 25 25 ARG HD3 H 3.16 0.01 . 157 25 25 ARG HG2 H 1.52 0.01 . 158 25 25 ARG HG3 H 1.52 0.01 . 159 25 25 ARG HH11 H 7.14 0.01 . 160 25 25 ARG HH12 H 7.14 0.01 . 161 26 26 THR H H 8.08 0.01 . 162 26 26 THR HA H 4.51 0.01 . 163 26 26 THR HB H 4.14 0.01 . 164 26 26 THR HG2 H 1.04 0.01 . 165 27 27 CYS H H 8.13 0.01 . 166 27 27 CYS HA H 5.76 0.01 . 167 27 27 CYS HB2 H 3.51 0.01 . 168 27 27 CYS HB3 H 2.88 0.01 . 169 28 28 ALA H H 9.68 0.01 . 170 28 28 ALA HA H 4.95 0.01 . 171 28 28 ALA HB H 1.33 0.01 . 172 29 29 LYS H H 8.02 0.01 . 173 29 29 LYS HA H 4.63 0.01 . 174 29 29 LYS HB2 H 1.16 0.01 . 175 29 29 LYS HB3 H 1.16 0.01 . 176 29 29 LYS HD2 H 1.26 0.01 . 177 29 29 LYS HD3 H 1.26 0.01 . 178 29 29 LYS HE2 H 2.77 0.01 . 179 29 29 LYS HE3 H 2.71 0.01 . 180 29 29 LYS HG2 H 0.11 0.01 . 181 29 29 LYS HG3 H 0.16 0.01 . 182 29 29 LYS HZ H 7.47 0.01 . 183 30 30 PHE H H 9.32 0.01 . 184 30 30 PHE HA H 4.87 0.01 . 185 30 30 PHE HB2 H 3.01 0.01 . 186 30 30 PHE HB3 H 2.90 0.01 . 187 30 30 PHE HD1 H 7.06 0.01 . 188 30 30 PHE HD2 H 7.06 0.01 . 189 30 30 PHE HE1 H 7.18 0.01 . 190 30 30 PHE HE2 H 7.18 0.01 . 191 31 31 ILE H H 7.92 0.01 . 192 31 31 ILE HA H 4.29 0.01 . 193 31 31 ILE HB H 1.75 0.01 . 194 31 31 ILE HD1 H 0.64 0.01 . 195 31 31 ILE HG12 H 1.43 0.01 . 196 31 31 ILE HG13 H 1.43 0.01 . 197 31 31 ILE HG2 H 1.18 0.01 . 198 32 32 TYR H H 9.18 0.01 . 199 32 32 TYR HA H 4.91 0.01 . 200 32 32 TYR HB2 H 2.48 0.01 . 201 32 32 TYR HB3 H 2.41 0.01 . 202 32 32 TYR HD1 H 6.70 0.01 . 203 32 32 TYR HD2 H 6.70 0.01 . 204 32 32 TYR HE1 H 7.71 0.01 . 205 32 32 TYR HE2 H 7.71 0.01 . 206 33 33 GLY H H 8.72 0.01 . 207 33 33 GLY HA2 H 4.23 0.01 . 208 33 33 GLY HA3 H 3.31 0.01 . 209 34 34 GLY H H 7.71 0.01 . 210 34 34 GLY HA2 H 4.51 0.01 . 211 34 34 GLY HA3 H 3.23 0.01 . 212 35 35 CYS H H 7.82 0.01 . 213 35 35 CYS HA H 5.08 0.01 . 214 35 35 CYS HB2 H 3.84 0.01 . 215 35 35 CYS HB3 H 2.98 0.01 . 216 36 36 GLY H H 9.20 0.01 . 217 36 36 GLY HA2 H 4.07 0.01 . 218 36 36 GLY HA3 H 3.91 0.01 . 219 37 37 GLY H H 9.24 0.01 . 220 37 37 GLY HA2 H 4.57 0.01 . 221 37 37 GLY HA3 H 3.71 0.01 . 222 38 38 ASN H H 9.17 0.01 . 223 38 38 ASN HA H 4.92 0.01 . 224 38 38 ASN HB2 H 3.10 0.01 . 225 38 38 ASN HB3 H 2.88 0.01 . 226 38 38 ASN HD21 H 8.24 0.01 . 227 38 38 ASN HD22 H 8.16 0.01 . 228 39 39 GLY H H 8.20 0.01 . 229 39 39 GLY HA2 H 4.02 0.01 . 230 39 39 GLY HA3 H 3.59 0.01 . 231 40 40 ASN H H 8.22 0.01 . 232 40 40 ASN HA H 4.81 0.01 . 233 40 40 ASN HB2 H 3.15 0.01 . 234 40 40 ASN HB3 H 2.89 0.01 . 235 40 40 ASN HD21 H 8.07 0.01 . 236 40 40 ASN HD22 H 7.74 0.01 . 237 41 41 LYS H H 6.71 0.01 . 238 41 41 LYS HA H 4.94 0.01 . 239 41 41 LYS HB2 H 1.68 0.01 . 240 41 41 LYS HB3 H 1.49 0.01 . 241 41 41 LYS HD2 H 1.22 0.01 . 242 41 41 LYS HD3 H 0.50 0.01 . 243 41 41 LYS HE2 H 2.95 0.01 . 244 41 41 LYS HE3 H 2.62 0.01 . 245 41 41 LYS HG2 H 1.09 0.01 . 246 41 41 LYS HG3 H 0.99 0.01 . 247 41 41 LYS HZ H 7.09 0.01 . 248 42 42 PHE H H 9.78 0.01 . 249 42 42 PHE HA H 5.15 0.01 . 250 42 42 PHE HB2 H 3.19 0.01 . 251 42 42 PHE HB3 H 2.74 0.01 . 252 42 42 PHE HD1 H 7.29 0.01 . 253 42 42 PHE HD2 H 7.29 0.01 . 254 42 42 PHE HE1 H 6.82 0.01 . 255 42 42 PHE HE2 H 6.82 0.01 . 256 43 43 PRO HA H 4.63 0.01 . 257 43 43 PRO HB2 H 2.46 0.01 . 258 43 43 PRO HB3 H 2.25 0.01 . 259 43 43 PRO HD2 H 4.05 0.01 . 260 43 43 PRO HD3 H 4.00 0.01 . 261 43 43 PRO HG2 H 2.33 0.01 . 262 43 43 PRO HG3 H 2.20 0.01 . 263 44 44 THR H H 6.83 0.01 . 264 44 44 THR HA H 4.40 0.01 . 265 44 44 THR HB H 4.40 0.01 . 266 44 44 THR HG2 H 1.23 0.01 . 267 45 45 GLN H H 7.79 0.01 . 268 45 45 GLN HA H 2.52 0.01 . 269 45 45 GLN HB2 H 1.17 0.01 . 270 45 45 GLN HB3 H 0.54 0.01 . 271 45 45 GLN HE21 H 7.28 0.01 . 272 45 45 GLN HE22 H 6.86 0.01 . 273 45 45 GLN HG2 H 1.81 0.01 . 274 45 45 GLN HG3 H 1.61 0.01 . 275 46 46 ASP H H 8.33 0.01 . 276 46 46 ASP HA H 3.76 0.01 . 277 46 46 ASP HB2 H 1.99 0.01 . 278 46 46 ASP HB3 H 1.79 0.01 . 279 47 47 ALA H H 8.00 0.01 . 280 47 47 ALA HA H 3.91 0.01 . 281 47 47 ALA HB H 1.55 0.01 . 282 48 48 CYS H H 6.84 0.01 . 283 48 48 CYS HA H 1.99 0.01 . 284 48 48 CYS HB2 H 3.22 0.01 . 285 48 48 CYS HB3 H 2.85 0.01 . 286 49 49 MET H H 8.40 0.01 . 287 49 49 MET HA H 3.97 0.01 . 288 49 49 MET HB2 H 1.96 0.01 . 289 49 49 MET HB3 H 1.91 0.01 . 290 49 49 MET HE H 0.63 0.01 . 291 49 49 MET HG2 H 2.54 0.01 . 292 49 49 MET HG3 H 2.06 0.01 . 293 50 50 LYS H H 8.17 0.01 . 294 50 50 LYS HA H 3.87 0.01 . 295 50 50 LYS HB2 H 1.75 0.01 . 296 50 50 LYS HB3 H 1.71 0.01 . 297 50 50 LYS HD2 H 1.47 0.01 . 298 50 50 LYS HD3 H 1.37 0.01 . 299 50 50 LYS HE2 H 2.93 0.01 . 300 50 50 LYS HE3 H 2.93 0.01 . 301 50 50 LYS HG2 H 1.61 0.01 . 302 50 50 LYS HG3 H 1.61 0.01 . 303 50 50 LYS HZ H 7.48 0.01 . 304 51 51 ARG H H 6.90 0.01 . 305 51 51 ARG HA H 4.31 0.01 . 306 51 51 ARG HB2 H 1.91 0.01 . 307 51 51 ARG HB3 H 1.77 0.01 . 308 51 51 ARG HD2 H 3.47 0.01 . 309 51 51 ARG HD3 H 3.28 0.01 . 310 51 51 ARG HG2 H 1.72 0.01 . 311 51 51 ARG HG3 H 1.63 0.01 . 312 51 51 ARG HH11 H 7.45 0.01 . 313 51 51 ARG HH12 H 7.45 0.01 . 314 52 52 CYS H H 7.94 0.01 . 315 52 52 CYS HA H 4.78 0.01 . 316 52 52 CYS HB2 H 2.02 0.01 . 317 52 52 CYS HB3 H 1.79 0.01 . 318 53 53 ALA H H 8.13 0.01 . 319 53 53 ALA HA H 4.21 0.01 . 320 53 53 ALA HB H 1.48 0.01 . 321 54 54 LYS H H 7.94 0.01 . 322 54 54 LYS HA H 4.28 0.01 . 323 54 54 LYS HB2 H 1.85 0.01 . 324 54 54 LYS HB3 H 1.72 0.01 . 325 54 54 LYS HD2 H 1.66 0.01 . 326 54 54 LYS HD3 H 1.66 0.01 . 327 54 54 LYS HE2 H 2.98 0.01 . 328 54 54 LYS HE3 H 2.98 0.01 . 329 54 54 LYS HG2 H 1.38 0.01 . 330 54 54 LYS HG3 H 1.38 0.01 . 331 54 54 LYS HZ H 7.49 0.01 . 332 55 55 ALA H H 8.02 0.01 . 333 55 55 ALA HA H 4.20 0.01 . 334 55 55 ALA HB H 1.33 0.01 . stop_ save_