data_7399 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of rhodostomin D51E mutant ; _BMRB_accession_number 7399 _BMRB_flat_file_name bmr7399.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-08-30 _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 Chuang W. -J. . 2 Chen Y. -C. . 3 Chen C. -Y. . 4 Chou L. -J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 352 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7400 'rhodostomin P48A mutant' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Effect of D to E Mutation of RGD Motif in Rhodostomin on its Activity, Structure, and Dynamics' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chuang W. J. . 2 Chen Y. C. . 3 Chen C. Y. . 4 Chou L. J. . 5 Guo R. T. . 6 Jeng W. Y. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rhodostoxin-disintegrin_rhodostomin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rhodostoxin-disintegrin_rhodostomin $Rhodostoxin-disintegrin_rhodostomin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; _struct_conn.id _struct_conn.conn_type_id _struct_conn.ndb_PDB_id _struct_conn.ndb_ptnr1_mod_name _struct_conn.ndb_ptnr1_replaced_atom _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ndb_ptnr1_label_alt_loc _struct_conn.ndb_ptnr1_label_ins_code _struct_conn.ndb_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ndb_ptnr2_label_alt_loc _struct_conn.ndb_ptnr2_label_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.ndb_ptnr3_label_atom_id _struct_conn.ndb_ptnr3_label_seq_id _struct_conn.ndb_ptnr3_label_comp_id _struct_conn.ndb_ptnr3_label_asym_id _struct_conn.ndb_ptnr3_label_alt_loc _struct_conn.ndb_ptnr3_label_ins_code _struct_conn.details disulf1 disulf ? ? ? A CYS 4 SG ? ? ? 1_555 A CYS 19 SG ? ? A CYS 4 A CYS 19 1_555 ? ? ? ? ? ? ? disulf2 disulf ? ? ? A CYS 6 SG ? ? ? 1_555 A CYS 14 SG ? ? A CYS 6 A CYS 14 1_555 ? ? ? ? ? ? ? disulf3 disulf ? ? ? A CYS 13 SG ? ? ? 1_555 A CYS 36 SG ? ? A CYS 13 A CYS 36 1_555 ? ? ? ? ? ? ? disulf4 disulf ? ? ? A CYS 27 SG ? ? ? 1_555 A CYS 33 SG ? ? A CYS 27 A CYS 33 1_555 ? ? ? ? ? ? ? disulf5 disulf ? ? ? A CYS 32 SG ? ? ? 1_555 A CYS 57 SG ? ? A CYS 32 A CYS 57 1_555 ? ? ? ? ? ? ? disulf6 disulf ? ? ? A CYS 45 SG ? ? ? 1_555 A CYS 64 SG ? ? A CYS 45 A CYS 64 1_555 ? ? ? ? ? ? ? # ; save_ ######################## # Monomeric polymers # ######################## save_Rhodostoxin-disintegrin_rhodostomin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rhodostoxin-disintegrin_rhodostomin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GKECDCSSPENPCCDAATCK LRPGAQCGEGLCCEQCKFSR AGKICRIPRGEMPDDRCTGQ SADCPRYH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 GLU 4 CYS 5 ASP 6 CYS 7 SER 8 SER 9 PRO 10 GLU 11 ASN 12 PRO 13 CYS 14 CYS 15 ASP 16 ALA 17 ALA 18 THR 19 CYS 20 LYS 21 LEU 22 ARG 23 PRO 24 GLY 25 ALA 26 GLN 27 CYS 28 GLY 29 GLU 30 GLY 31 LEU 32 CYS 33 CYS 34 GLU 35 GLN 36 CYS 37 LYS 38 PHE 39 SER 40 ARG 41 ALA 42 GLY 43 LYS 44 ILE 45 CYS 46 ARG 47 ILE 48 PRO 49 ARG 50 GLY 51 GLU 52 MET 53 PRO 54 ASP 55 ASP 56 ARG 57 CYS 58 THR 59 GLY 60 GLN 61 SER 62 ALA 63 ASP 64 CYS 65 PRO 66 ARG 67 TYR 68 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 17963 Rhodostomin_G50L_mutant 100.00 68 97.06 98.53 9.14e-38 BMRB 2856 kistrin 100.00 68 98.53 100.00 7.84e-39 BMRB 5117 Rho 100.00 76 98.53 100.00 4.10e-39 BMRB 7400 Rhodostoxin-disintegrin_rhodostomin 100.00 68 97.06 98.53 5.85e-38 PDB 1N4Y "Refined Structure Of Kistrin" 100.00 68 98.53 100.00 7.84e-39 PDB 2LJV "Solution Structure Of Rhodostomin G50l Mutant" 100.00 68 97.06 98.53 9.14e-38 PDB 2PJF "Solution Structure Of Rhodostomin" 100.00 68 98.53 100.00 7.84e-39 PDB 2PJG "Solution Structure Of Rhodostomin D51e Mutant" 100.00 68 100.00 100.00 2.20e-39 PDB 2PJI "Solution Structure Of Rhodostomin P48a Mutant" 100.00 68 97.06 98.53 5.85e-38 GB AAA49196 "precursor [Calloselasma rhodostoma]" 100.00 478 98.53 100.00 1.19e-39 GB AAA57568 "rhodostomin [synthetic construct]" 100.00 71 98.53 100.00 8.29e-39 SP P30403 "RecName: Full=Zinc metalloproteinase/disintegrin; Contains: RecName: Full=Snake venom metalloproteinase rhodostoxin; Short=SVMP" 100.00 478 98.53 100.00 1.19e-39 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name 1 disulphide Rhodostoxin-disintegrin_rhodostomin 4 CYS SG Rhodostoxin-disintegrin_rhodostomin 19 CYS SG 1 disulphide Rhodostoxin-disintegrin_rhodostomin 6 CYS SG Rhodostoxin-disintegrin_rhodostomin 14 CYS SG 1 disulphide Rhodostoxin-disintegrin_rhodostomin 13 CYS SG Rhodostoxin-disintegrin_rhodostomin 36 CYS SG 1 disulphide Rhodostoxin-disintegrin_rhodostomin 27 CYS SG Rhodostoxin-disintegrin_rhodostomin 33 CYS SG 1 disulphide Rhodostoxin-disintegrin_rhodostomin 32 CYS SG Rhodostoxin-disintegrin_rhodostomin 57 CYS SG 1 disulphide Rhodostoxin-disintegrin_rhodostomin 45 CYS SG Rhodostoxin-disintegrin_rhodostomin 64 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Rhodostoxin-disintegrin_rhodostomin 'Malayan pit viper' 8717 Eukaryota Metazoa Calloselasma rhodostoma RHOD 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 $Rhodostoxin-disintegrin_rhodostomin 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin D51E mutant, 90%H2O, 10%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rhodostoxin-disintegrin_rhodostomin 2 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin D51E mutant, 100%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rhodostoxin-disintegrin_rhodostomin 2 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin D51E mutant U-15N, 90%H2O, 10%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rhodostoxin-disintegrin_rhodostomin 2 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin D51E mutant U-15N, 100%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rhodostoxin-disintegrin_rhodostomin 2 mM [U-15N] D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.1.7 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.185 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_3D_15N-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label . save_ save_3D_15N-separated_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_TOCSY _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . 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 H 1 'methyl protons' ppm 0.05 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.1 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rhodostoxin-disintegrin_rhodostomin _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 GLY H H 8.577 . 1 2 1 1 GLY HA2 H 4.678 . 2 3 1 1 GLY HA3 H 4.008 . 2 4 1 1 GLY N N 114.35 . 1 5 2 2 LYS H H 8.331 . 1 6 2 2 LYS HB2 H 1.90 . 2 7 2 2 LYS HB3 H 1.81 . 2 8 2 2 LYS HG2 H 1.481 . 1 9 2 2 LYS HG3 H 1.484 . 1 10 2 2 LYS N N 125.285 . 1 11 3 3 GLU H H 8.659 . 1 12 3 3 GLU HA H 4.322 . 1 13 3 3 GLU HB2 H 2.051 . 2 14 3 3 GLU HB3 H 1.970 . 2 15 3 3 GLU HG2 H 2.281 . 1 16 3 3 GLU HG3 H 2.281 . 1 17 3 3 GLU N N 125.356 . 1 18 4 4 CYS H H 8.116 . 1 19 4 4 CYS HA H 4.975 . 1 20 4 4 CYS HB2 H 3.456 . 2 21 4 4 CYS HB3 H 2.581 . 2 22 4 4 CYS N N 123.773 . 1 23 5 5 ASP H H 8.776 . 1 24 5 5 ASP HA H 4.817 . 1 25 5 5 ASP HB2 H 2.721 . 1 26 5 5 ASP HB3 H 2.721 . 1 27 5 5 ASP N N 123.756 . 1 28 6 6 CYS H H 6.975 . 1 29 6 6 CYS HA H 4.931 . 1 30 6 6 CYS HB2 H 3.218 . 2 31 6 6 CYS HB3 H 2.987 . 2 32 6 6 CYS N N 116.724 . 1 33 7 7 SER H H 9.659 . 1 34 7 7 SER HA H 4.226 . 1 35 7 7 SER HB2 H 3.953 . 2 36 7 7 SER HB3 H 3.858 . 2 37 7 7 SER N N 123.545 . 1 38 8 8 SER H H 7.862 . 1 39 8 8 SER HA H 5.137 . 1 40 8 8 SER HB2 H 4.005 . 2 41 8 8 SER HB3 H 3.816 . 2 42 8 8 SER N N 119.712 . 1 43 9 9 PRO HA H 4.559 . 1 44 9 9 PRO HB2 H 2.392 . 1 45 9 9 PRO HB3 H 2.392 . 1 46 9 9 PRO HD2 H 3.965 . 2 47 9 9 PRO HD3 H 3.824 . 2 48 9 9 PRO HG2 H 2.040 . 1 49 9 9 PRO HG3 H 2.040 . 1 50 10 10 GLU H H 8.244 . 1 51 10 10 GLU HA H 4.294 . 1 52 10 10 GLU HB2 H 2.201 . 2 53 10 10 GLU HB3 H 2.031 . 2 54 10 10 GLU HG2 H 2.261 . 1 55 10 10 GLU HG3 H 2.261 . 1 56 10 10 GLU N N 120.855 . 1 57 11 11 ASN H H 7.260 . 1 58 11 11 ASN HA H 4.794 . 1 59 11 11 ASN HB2 H 3.146 . 2 60 11 11 ASN HB3 H 2.872 . 2 61 11 11 ASN HD21 H 8.296 . 2 62 11 11 ASN HD22 H 7.438 . 2 63 11 11 ASN N N 124.776 . 1 64 11 11 ASN ND2 N 118.519 . 1 65 12 12 PRO HA H 4.704 . 1 66 12 12 PRO HB2 H 2.393 . 2 67 12 12 PRO HB3 H 1.979 . 2 68 12 12 PRO HD2 H 4.165 . 2 69 12 12 PRO HD3 H 3.969 . 2 70 12 12 PRO HG2 H 2.151 . 1 71 12 12 PRO HG3 H 2.151 . 1 72 13 13 CYS H H 8.931 . 1 73 13 13 CYS HA H 4.648 . 1 74 13 13 CYS HB2 H 3.222 . 2 75 13 13 CYS HB3 H 2.578 . 2 76 13 13 CYS N N 121.945 . 1 77 14 14 CYS H H 7.543 . 1 78 14 14 CYS HA H 5.056 . 1 79 14 14 CYS HB2 H 2.95 . 2 80 14 14 CYS HB3 H 2.89 . 2 81 14 14 CYS N N 116.46 . 1 82 15 15 ASP H H 8.212 . 1 83 15 15 ASP HA H 4.570 . 1 84 15 15 ASP HB2 H 3.144 . 2 85 15 15 ASP HB3 H 2.481 . 2 86 15 15 ASP N N 125.197 . 1 87 16 16 ALA H H 8.996 . 1 88 16 16 ALA HA H 4.148 . 1 89 16 16 ALA HB H 1.546 . 1 90 16 16 ALA N N 135.341 . 1 91 17 17 ALA H H 8.669 . 1 92 17 17 ALA HA H 4.361 . 1 93 17 17 ALA HB H 1.544 . 1 94 17 17 ALA N N 121.910 . 1 95 18 18 THR H H 7.743 . 1 96 18 18 THR HA H 4.445 . 1 97 18 18 THR HB H 4.34 . 1 98 18 18 THR HG2 H 1.198 . 1 99 18 18 THR N N 109.481 . 1 100 19 19 CYS H H 8.601 . 1 101 19 19 CYS HA H 4.642 . 1 102 19 19 CYS HB2 H 3.543 . 2 103 19 19 CYS HB3 H 3.323 . 2 104 19 19 CYS N N 123.176 . 1 105 20 20 LYS H H 7.964 . 1 106 20 20 LYS HA H 4.945 . 1 107 20 20 LYS HB2 H 1.984 . 2 108 20 20 LYS HB3 H 1.536 . 2 109 20 20 LYS HD2 H 1.675 . 1 110 20 20 LYS HD3 H 1.675 . 1 111 20 20 LYS N N 122.525 . 1 112 21 21 LEU H H 9.211 . 1 113 21 21 LEU HA H 4.285 . 1 114 21 21 LEU HB2 H 1.424 . 1 115 21 21 LEU HB3 H 1.424 . 1 116 21 21 LEU HD1 H 0.632 . 2 117 21 21 LEU HD2 H 0.519 . 2 118 21 21 LEU HG H 1.681 . 1 119 21 21 LEU N N 124.582 . 1 120 22 22 ARG H H 8.490 . 1 121 22 22 ARG HA H 4.448 . 1 122 22 22 ARG HB2 H 1.719 . 2 123 22 22 ARG HB3 H 1.627 . 2 124 22 22 ARG HD2 H 3.249 . 2 125 22 22 ARG HD3 H 3.172 . 2 126 22 22 ARG HE H 6.925 . 1 127 22 22 ARG N N 126.604 . 1 128 22 22 ARG NE N 125.132 . 1 129 23 23 PRO HA H 4.389 . 1 130 23 23 PRO HB2 H 2.378 . 2 131 23 23 PRO HB3 H 1.921 . 2 132 23 23 PRO HG2 H 2.091 . 1 133 23 23 PRO HG3 H 2.091 . 1 134 24 24 GLY H H 8.830 . 1 135 24 24 GLY HA2 H 4.295 . 2 136 24 24 GLY HA3 H 3.664 . 2 137 24 24 GLY N N 117.708 . 1 138 25 25 ALA H H 7.942 . 1 139 25 25 ALA HA H 4.540 . 1 140 25 25 ALA HB H 1.621 . 1 141 25 25 ALA N N 127.553 . 1 142 26 26 GLN H H 8.827 . 1 143 26 26 GLN HA H 4.113 . 1 144 26 26 GLN HB2 H 1.236 . 2 145 26 26 GLN HB3 H 0.574 . 2 146 26 26 GLN HE21 H 6.988 . 2 147 26 26 GLN HE22 H 7.717 . 2 148 26 26 GLN HG2 H 2.168 . 2 149 26 26 GLN HG3 H 2.056 . 2 150 26 26 GLN N N 122.086 . 1 151 26 26 GLN NE2 N 117.676 . 1 152 27 27 CYS H H 7.805 . 1 153 27 27 CYS HA H 4.555 . 1 154 27 27 CYS HB2 H 3.287 . 2 155 27 27 CYS HB3 H 3.153 . 2 156 27 27 CYS N N 117.409 . 1 157 28 28 GLY H H 9.163 . 1 158 28 28 GLY HA2 H 4.446 . 1 159 28 28 GLY HA3 H 3.574 . 1 160 28 28 GLY N N 109.041 . 1 161 29 29 GLU H H 7.844 . 1 162 29 29 GLU HA H 4.782 . 1 163 29 29 GLU HB2 H 2.311 . 2 164 29 29 GLU HB3 H 1.981 . 2 165 29 29 GLU HG2 H 2.260 . 2 166 29 29 GLU HG3 H 2.171 . 2 167 29 29 GLU N N 122.174 . 1 168 30 30 GLY H H 8.391 . 1 169 30 30 GLY HA2 H 4.915 . 2 170 30 30 GLY HA3 H 3.925 . 2 171 30 30 GLY N N 112.663 . 1 172 31 31 LEU H H 8.960 . 1 173 31 31 LEU HA H 4.354 . 1 174 31 31 LEU HB2 H 1.829 . 2 175 31 31 LEU HB3 H 1.741 . 2 176 31 31 LEU HD1 H 1.142 . 1 177 31 31 LEU HD2 H 1.142 . 1 178 31 31 LEU HG H 1.987 . 1 179 31 31 LEU N N 125.039 . 1 180 32 32 CYS H H 8.467 . 1 181 32 32 CYS HA H 5.108 . 1 182 32 32 CYS HB2 H 3.894 . 2 183 32 32 CYS HB3 H 2.509 . 2 184 32 32 CYS N N 119.167 . 1 185 33 33 CYS H H 7.365 . 1 186 33 33 CYS HA H 5.291 . 1 187 33 33 CYS HB2 H 2.994 . 2 188 33 33 CYS HB3 H 2.560 . 2 189 33 33 CYS N N 125.303 . 1 190 34 34 GLU H H 9.742 . 1 191 34 34 GLU HA H 4.682 . 1 192 34 34 GLU HB2 H 2.055 . 2 193 34 34 GLU HB3 H 1.911 . 2 194 34 34 GLU HG2 H 2.228 . 1 195 34 34 GLU HG3 H 2.228 . 1 196 34 34 GLU N N 132.652 . 1 197 35 35 GLN H H 9.453 . 1 198 35 35 GLN HA H 3.999 . 1 199 35 35 GLN HB2 H 2.399 . 2 200 35 35 GLN HB3 H 2.128 . 2 201 35 35 GLN HG2 H 2.241 . 1 202 35 35 GLN HG3 H 2.241 . 1 203 35 35 GLN N N 129.593 . 1 204 35 35 GLN NE2 N 116.264 . 1 205 36 36 CYS H H 8.492 . 1 206 36 36 CYS HA H 4.801 . 1 207 36 36 CYS HB2 H 3.763 . 2 208 36 36 CYS HB3 H 3.372 . 2 209 36 36 CYS N N 109.569 . 1 210 37 37 LYS H H 8.024 . 1 211 37 37 LYS HA H 4.703 . 1 212 37 37 LYS HB2 H 1.88 . 2 213 37 37 LYS HB3 H 1.79 . 2 214 37 37 LYS HD2 H 1.64 . 1 215 37 37 LYS HD3 H 1.64 . 1 216 37 37 LYS HE2 H 3.039 . 1 217 37 37 LYS HE3 H 3.039 . 1 218 37 37 LYS HG2 H 1.46 . 2 219 37 37 LYS HG3 H 1.54 . 2 220 37 37 LYS N N 125.11 . 1 221 38 38 PHE H H 8.276 . 1 222 38 38 PHE HA H 5.141 . 1 223 38 38 PHE HB2 H 3.050 . 2 224 38 38 PHE HB3 H 2.724 . 2 225 38 38 PHE HD1 H 7.029 . 1 226 38 38 PHE HD2 H 7.029 . 1 227 38 38 PHE HE1 H 7.261 . 1 228 38 38 PHE HE2 H 7.261 . 1 229 38 38 PHE N N 123.897 . 1 230 39 39 SER H H 9.044 . 1 231 39 39 SER HA H 4.274 . 1 232 39 39 SER HB2 H 3.932 . 2 233 39 39 SER HB3 H 3.765 . 2 234 39 39 SER N N 125.655 . 1 235 40 40 ARG H H 8.573 . 1 236 40 40 ARG HA H 4.101 . 1 237 40 40 ARG HB2 H 1.82 . 1 238 40 40 ARG HB3 H 1.82 . 1 239 40 40 ARG HD2 H 3.269 . 1 240 40 40 ARG HD3 H 3.269 . 1 241 40 40 ARG HG2 H 1.688 . 1 242 40 40 ARG HG3 H 1.688 . 1 243 40 40 ARG N N 125.848 . 1 244 41 41 ALA H H 8.501 . 1 245 41 41 ALA HA H 3.724 . 1 246 41 41 ALA HB H 1.298 . 1 247 41 41 ALA N N 127.729 . 1 248 42 42 GLY H H 8.619 . 1 249 42 42 GLY HA2 H 4.486 . 2 250 42 42 GLY HA3 H 3.587 . 2 251 42 42 GLY N N 114.579 . 1 252 43 43 LYS H H 7.535 . 1 253 43 43 LYS HA H 4.149 . 1 254 43 43 LYS HB2 H 1.87 . 1 255 43 43 LYS HB3 H 1.87 . 1 256 43 43 LYS HD2 H 1.697 . 1 257 43 43 LYS HD3 H 1.697 . 1 258 43 43 LYS HE2 H 3.117 . 1 259 43 43 LYS HE3 H 3.117 . 1 260 43 43 LYS HG2 H 1.529 . 2 261 43 43 LYS HG3 H 1.415 . 2 262 43 43 LYS N N 126.78 . 1 263 44 44 ILE H H 8.810 . 1 264 44 44 ILE HA H 4.167 . 1 265 44 44 ILE HB H 1.816 . 1 266 44 44 ILE HD1 H 0.998 . 1 267 44 44 ILE HG2 H 1.093 . 1 268 44 44 ILE N N 133.179 . 1 269 45 45 CYS H H 9.355 . 1 270 45 45 CYS HA H 5.160 . 1 271 45 45 CYS HB2 H 3.216 . 1 272 45 45 CYS HB3 H 3.216 . 1 273 45 45 CYS N N 127.5 . 1 274 46 46 ARG H H 7.675 . 1 275 46 46 ARG HA H 4.469 . 1 276 46 46 ARG HB2 H 2.014 . 1 277 46 46 ARG HB3 H 2.014 . 1 278 46 46 ARG HD2 H 3.396 . 1 279 46 46 ARG HD3 H 3.396 . 1 280 46 46 ARG HG2 H 1.72 . 2 281 46 46 ARG HG3 H 1.49 . 2 282 46 46 ARG N N 126.375 . 1 283 47 47 ILE H H 8.400 . 1 284 47 47 ILE HA H 4.663 . 1 285 47 47 ILE HB H 1.897 . 1 286 47 47 ILE HD1 H 0.930 . 1 287 47 47 ILE HG12 H 1.190 . 1 288 47 47 ILE HG13 H 1.190 . 1 289 47 47 ILE HG2 H 1.031 . 1 290 47 47 ILE N N 129.510 . 1 291 48 48 PRO HA H 4.491 . 1 292 48 48 PRO HB2 H 2.304 . 1 293 48 48 PRO HB3 H 2.304 . 1 294 48 48 PRO HD2 H 3.902 . 1 295 48 48 PRO HD3 H 3.902 . 1 296 48 48 PRO HG2 H 2.007 . 1 297 48 48 PRO HG3 H 2.007 . 1 298 49 49 ARG H H 8.331 . 1 299 49 49 ARG HA H 4.398 . 1 300 49 49 ARG HB2 H 1.925 . 2 301 49 49 ARG HB3 H 1.812 . 2 302 49 49 ARG HD2 H 3.183 . 2 303 49 49 ARG HD3 H 3.136 . 2 304 49 49 ARG HG2 H 1.729 . 1 305 49 49 ARG HG3 H 1.729 . 1 306 49 49 ARG N N 122.965 . 1 307 50 50 GLY H H 8.426 . 1 308 50 50 GLY HA2 H 3.958 . 2 309 50 50 GLY HA3 H 3.915 . 2 310 50 50 GLY N N 114.157 . 1 311 51 51 GLU H H 8.753 . 1 312 51 51 GLU HA H 4.345 . 1 313 51 51 GLU HB2 H 1.988 . 2 314 51 51 GLU HB3 H 1.988 . 2 315 51 51 GLU HG2 H 2.288 . 1 316 51 51 GLU HG3 H 2.234 . 1 317 51 51 GLU N N 125.37 . 1 318 52 52 MET H H 7.745 . 1 319 52 52 MET HA H 4.839 . 1 320 52 52 MET HB2 H 2.08 . 2 321 52 52 MET HB3 H 2.01 . 2 322 52 52 MET HG2 H 2.693 . 2 323 52 52 MET HG3 H 2.574 . 2 324 52 52 MET N N 125.080 . 1 325 53 53 PRO HA H 4.485 . 1 326 53 53 PRO HB2 H 2.249 . 1 327 53 53 PRO HB3 H 2.249 . 1 328 53 53 PRO HD2 H 3.797 . 2 329 53 53 PRO HD3 H 3.472 . 2 330 53 53 PRO HG2 H 1.894 . 1 331 53 53 PRO HG3 H 1.894 . 1 332 54 54 ASP H H 8.114 . 1 333 54 54 ASP HA H 4.577 . 1 334 54 54 ASP HB2 H 2.764 . 2 335 54 54 ASP HB3 H 2.54 . 2 336 54 54 ASP N N 122.385 . 1 337 55 55 ASP H H 8.388 . 1 338 55 55 ASP HA H 5.052 . 1 339 55 55 ASP HB2 H 2.953 . 2 340 55 55 ASP HB3 H 2.566 . 2 341 55 55 ASP N N 124.758 . 1 342 56 56 ARG H H 8.358 . 1 343 56 56 ARG HA H 5.332 . 1 344 56 56 ARG HB2 H 1.557 . 1 345 56 56 ARG HB3 H 1.557 . 1 346 56 56 ARG HD2 H 3.221 . 2 347 56 56 ARG HD3 H 3.117 . 2 348 56 56 ARG HG2 H 1.408 . 1 349 56 56 ARG HG3 H 1.408 . 1 350 56 56 ARG N N 123.703 . 1 351 56 56 ARG NE N 126.435 . 1 352 57 57 CYS H H 9.377 . 1 353 57 57 CYS HA H 4.862 . 1 354 57 57 CYS HB2 H 3.891 . 2 355 57 57 CYS HB3 H 2.730 . 2 356 57 57 CYS N N 123.897 . 1 357 58 58 THR H H 10.180 . 1 358 58 58 THR HA H 4.442 . 1 359 58 58 THR HB H 4.510 . 1 360 58 58 THR HG2 H 1.415 . 1 361 58 58 THR N N 117.445 . 1 362 59 59 GLY H H 8.546 . 1 363 59 59 GLY HA2 H 4.460 . 1 364 59 59 GLY HA3 H 4.460 . 1 365 59 59 GLY N N 115.88 . 1 366 60 60 GLN H H 7.986 . 1 367 60 60 GLN HA H 4.298 . 1 368 60 60 GLN HB2 H 2.215 . 2 369 60 60 GLN HB3 H 1.692 . 2 370 60 60 GLN N N 119.027 . 1 371 60 60 GLN NE2 N 115.688 . 1 372 61 61 SER H H 6.630 . 1 373 61 61 SER HA H 3.88 . 1 374 61 61 SER HB2 H 3.88 . 2 375 61 61 SER HB3 H 3.621 . 2 376 61 61 SER N N 114.913 . 1 377 62 62 ALA H H 9.027 . 1 378 62 62 ALA HA H 4.435 . 1 379 62 62 ALA HB H 1.827 . 1 380 62 62 ALA N N 129.628 . 1 381 63 63 ASP H H 8.08 . 1 382 63 63 ASP HA H 4.895 . 1 383 63 63 ASP HB2 H 2.671 . 2 384 63 63 ASP HB3 H 2.543 . 2 385 63 63 ASP N N 121.506 . 1 386 64 64 CYS H H 8.924 . 1 387 64 64 CYS HA H 5.403 . 1 388 64 64 CYS HB2 H 3.103 . 2 389 64 64 CYS HB3 H 2.802 . 2 390 64 64 CYS N N 125.936 . 1 391 65 65 PRO HA H 4.375 . 1 392 65 65 PRO HB2 H 2.216 . 2 393 65 65 PRO HB3 H 1.802 . 2 394 65 65 PRO HD2 H 3.994 . 2 395 65 65 PRO HD3 H 3.733 . 2 396 65 65 PRO HG2 H 2.130 . 2 397 65 65 PRO HG3 H 2.014 . 2 398 66 66 ARG H H 8.203 . 1 399 66 66 ARG HA H 4.362 . 1 400 66 66 ARG HB2 H 1.82 . 2 401 66 66 ARG HB3 H 1.76 . 2 402 66 66 ARG HD2 H 3.21 . 1 403 66 66 ARG HD3 H 3.21 . 1 404 66 66 ARG HG2 H 1.641 . 1 405 66 66 ARG HG3 H 1.641 . 1 406 66 66 ARG N N 123.58 . 1 407 67 67 TYR H H 8.650 . 1 408 67 67 TYR HA H 4.459 . 1 409 67 67 TYR HB2 H 3.135 . 2 410 67 67 TYR HB3 H 3.006 . 2 411 67 67 TYR HD1 H 7.163 . 1 412 67 67 TYR HD2 H 7.163 . 1 413 67 67 TYR HE1 H 6.863 . 1 414 67 67 TYR HE2 H 6.863 . 1 415 67 67 TYR N N 128.872 . 1 416 68 68 HIS H H 7.655 . 1 417 68 68 HIS HA H 4.365 . 1 418 68 68 HIS HB2 H 3.229 . 2 419 68 68 HIS HB3 H 3.09 . 2 stop_ save_