data_19211 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The C-terminal Region of Disintegrin Modulate its 3D Conformation and Cooperate with RGD Loop in Regulating Recognitions of Integrins ; _BMRB_accession_number 19211 _BMRB_flat_file_name bmr19211.str _Entry_type original _Submission_date 2013-05-01 _Accession_date 2013-05-01 _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 Woei-Jer . Sr. 2 Chang Yao-Tsung . Sr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 364 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19210 'rhodostomin P48A/M52W/P53N mutant' 19212 'rhodostomin 48ARGDWN-67NPWNG mutant' 5117 'rhodostomin wild type' stop_ _Original_release_date 2013-05-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal Region of Disintegrin Modulate its 3D Conformation and Cooperate with RGD Loop in Regulating Recognitions of Integrins' _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 Woei-Jer . Sr. 2 Chang Yao-Tsung . Sr. 3 Shiu Jia-Hau . Sr. 4 Chen Chiu-Yueh . Sr. 5 Chen Yi-Chun . Sr. stop_ _Journal_abbreviation 'Not known' _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 'rhodostomin 48ARGDWN-67NGLYG mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rhodostomin $rhodostomin 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_rhodostomin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rhodostomin _Molecular_mass 7590.551 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; EFHHHHHHGKECDCSSPENP CCDAATCKLRPGAQCGEGLC CEQCKFSRAGKICRIARGDW NDDRCTGQSADCPRNGLYG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 GLU 2 -6 PHE 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 GLY 10 2 LYS 11 3 GLU 12 4 CYS 13 5 ASP 14 6 CYS 15 7 SER 16 8 SER 17 9 PRO 18 10 GLU 19 11 ASN 20 12 PRO 21 13 CYS 22 14 CYS 23 15 ASP 24 16 ALA 25 17 ALA 26 18 THR 27 19 CYS 28 20 LYS 29 21 LEU 30 22 ARG 31 23 PRO 32 24 GLY 33 25 ALA 34 26 GLN 35 27 CYS 36 28 GLY 37 29 GLU 38 30 GLY 39 31 LEU 40 32 CYS 41 33 CYS 42 34 GLU 43 35 GLN 44 36 CYS 45 37 LYS 46 38 PHE 47 39 SER 48 40 ARG 49 41 ALA 50 42 GLY 51 43 LYS 52 44 ILE 53 45 CYS 54 46 ARG 55 47 ILE 56 48 ALA 57 49 ARG 58 50 GLY 59 51 ASP 60 52 TRP 61 53 ASN 62 54 ASP 63 55 ASP 64 56 ARG 65 57 CYS 66 58 THR 67 59 GLY 68 60 GLN 69 61 SER 70 62 ALA 71 63 ASP 72 64 CYS 73 65 PRO 74 66 ARG 75 67 ASN 76 68 GLY 77 69 LEU 78 70 TYR 79 71 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 19210 rhodostomin 93.67 76 100.00 100.00 7.37e-45 PDB 1Q7I "Structural Analysis Of Integrin Alpha Iib Beta 3- Disintegrin With The Akgdwn Motif" 83.54 68 100.00 100.00 7.96e-38 PDB 1Q7J "Structural Analysis Of Integrin Alpha Iib Beta 3- Disintegrin With The Akgdwn Motif" 83.54 68 98.48 100.00 2.03e-37 PDB 2M75 "The C-terminal Region Of Disintegrin Modulate Its 3d Conformation And Cooperate With Rgd Loop In Regulating Recognitions Of Int" 93.67 76 100.00 100.00 7.37e-45 PDB 2M7F "The C-terminal Region Of Disintegrin Modulate Its 3d Conformation And Cooperate With Rgd Loop In Regulating Integrins Recogniti" 100.00 79 100.00 100.00 4.13e-49 PDB 2PJI "Solution Structure Of Rhodostomin P48a Mutant" 83.54 68 96.97 96.97 1.51e-35 PDB 4M4C "Crystal Structure Of Rhodostomin Argdp Mutant" 83.54 68 96.97 96.97 4.52e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $rhodostomin 'Malayan pit viper' 8717 Eukaryota Metazoa Calloselasma rhodostoma 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 $rhodostomin 'recombinant technology' . Pichia pastoris . 'pPICZ alpha A' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin 48ARGDWN-67NGLYG mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rhodostomin 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin 48ARGDWN-67NGLYG mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rhodostomin 2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin 48ARGDWN-67NGLYG mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rhodostomin 2 mM [U-15N] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '2mM Rhodostomin 48ARGDWN-67NGLYG mutant' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rhodostomin 2 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.1.7 loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 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_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 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 water H 1 protons ppm 4.754 external indirect . . . 1.0 '[15N] ammonium chloride' N 15 nitrogen ppm 24.93 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 1H-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 9 GLY HA2 H 4.008 0.01 2 2 1 9 GLY HA3 H 4.678 0.01 2 3 1 9 GLY H H 8.479 0.01 1 4 1 9 GLY N N 110.148 0.1 1 5 2 10 LYS H H 8.253 0.01 1 6 2 10 LYS HB2 H 1.9 0.01 2 7 2 10 LYS HB3 H 1.81 0.01 2 8 2 10 LYS HG2 H 1.484 0.01 2 9 2 10 LYS HG3 H 1.484 0.01 2 10 2 10 LYS N N 121.151 0.1 1 11 3 11 GLU H H 8.581 0.01 1 12 3 11 GLU HA H 4.322 0.01 1 13 3 11 GLU HB2 H 2.051 0.01 2 14 3 11 GLU HB3 H 1.97 0.01 2 15 3 11 GLU HG2 H 2.281 0.01 1 16 3 11 GLU HG3 H 2.281 0.01 1 17 3 11 GLU N N 121.214 0.1 1 18 4 12 CYS H H 8.028 0.01 1 19 4 12 CYS HA H 4.975 0.01 1 20 4 12 CYS HB2 H 3.456 0.01 2 21 4 12 CYS HB3 H 2.581 0.01 2 22 4 12 CYS N N 119.597 0.1 1 23 5 13 ASP H H 8.69 0.01 1 24 5 13 ASP HA H 4.817 0.01 1 25 5 13 ASP HB2 H 2.721 0.01 1 26 5 13 ASP HB3 H 2.721 0.01 1 27 5 13 ASP N N 119.597 0.1 1 28 6 14 CYS H H 6.888 0.01 1 29 6 14 CYS HA H 4.931 0.01 1 30 6 14 CYS HB2 H 3.218 0.01 2 31 6 14 CYS HB3 H 2.987 0.01 2 32 6 14 CYS N N 112.573 0.1 1 33 7 15 SER H H 9.584 0.01 1 34 7 15 SER HA H 4.226 0.01 1 35 7 15 SER HB2 H 3.953 0.01 2 36 7 15 SER HB3 H 3.858 0.01 2 37 7 15 SER N N 119.349 0.1 1 38 8 16 SER H H 7.776 0.01 1 39 8 16 SER HA H 5.137 0.01 1 40 8 16 SER HB2 H 4.005 0.01 2 41 8 16 SER HB3 H 3.816 0.01 2 42 8 16 SER N N 115.557 0.1 1 43 9 17 PRO HA H 4.559 0.01 1 44 9 17 PRO HB2 H 2.392 0.01 1 45 9 17 PRO HB3 H 2.392 0.01 1 46 9 17 PRO HG2 H 2.04 0.01 1 47 9 17 PRO HG3 H 2.04 0.01 1 48 9 17 PRO HD2 H 3.965 0.01 2 49 9 17 PRO HD3 H 3.824 0.01 2 50 10 18 GLU H H 8.165 0.01 1 51 10 18 GLU HA H 4.294 0.01 1 52 10 18 GLU HB2 H 2.201 0.01 2 53 10 18 GLU HB3 H 2.031 0.01 2 54 10 18 GLU HG2 H 2.261 0.01 1 55 10 18 GLU HG3 H 2.261 0.01 1 56 10 18 GLU N N 116.738 0.1 1 57 11 19 ASN H H 7.175 0.01 1 58 11 19 ASN HA H 4.794 0.01 1 59 11 19 ASN HB2 H 3.146 0.01 2 60 11 19 ASN HB3 H 2.872 0.01 2 61 11 19 ASN HD21 H 7.438 0.01 2 62 11 19 ASN HD22 H 8.296 0.01 2 63 11 19 ASN N N 120.592 0.1 1 64 11 19 ASN ND2 N 118.519 0.1 1 65 12 20 PRO HA H 4.704 0.01 1 66 12 20 PRO HB2 H 2.393 0.01 2 67 12 20 PRO HB3 H 1.979 0.01 2 68 12 20 PRO HG2 H 2.151 0.01 1 69 12 20 PRO HG3 H 2.151 0.01 1 70 12 20 PRO HD2 H 4.165 0.01 2 71 12 20 PRO HD3 H 3.969 0.01 2 72 13 21 CYS H H 8.847 0.01 1 73 13 21 CYS HA H 4.648 0.01 1 74 13 21 CYS HB2 H 3.222 0.01 2 75 13 21 CYS HB3 H 2.578 0.01 2 76 13 21 CYS N N 117.795 0.1 1 77 14 22 CYS H H 7.448 0.01 1 78 14 22 CYS HA H 5.056 0.01 1 79 14 22 CYS HB2 H 2.95 0.01 2 80 14 22 CYS HB3 H 2.89 0.01 2 81 14 22 CYS N N 112.262 0.1 1 82 15 23 ASP H H 8.13 0.01 1 83 15 23 ASP HA H 4.57 0.01 1 84 15 23 ASP HB2 H 3.144 0.01 2 85 15 23 ASP HB3 H 2.481 0.01 2 86 15 23 ASP N N 121.027 0.1 1 87 16 24 ALA H H 8.915 0.01 1 88 16 24 ALA HA H 4.148 0.01 1 89 16 24 ALA HB H 1.546 0.01 1 90 16 24 ALA N N 130.92 0.1 1 91 17 25 ALA H H 8.588 0.01 1 92 17 25 ALA HA H 4.361 0.01 1 93 17 25 ALA HB H 1.544 0.01 1 94 17 25 ALA N N 117.732 0.1 1 95 18 26 THR H H 7.66 0.01 1 96 18 26 THR HA H 4.445 0.01 1 97 18 26 THR HB H 4.34 0.01 1 98 18 26 THR HG2 H 1.198 0.01 1 99 18 26 THR N N 105.299 0.1 1 100 19 27 CYS H H 8.52 0.01 1 101 19 27 CYS HA H 4.642 0.01 1 102 19 27 CYS HB2 H 3.543 0.01 2 103 19 27 CYS HB3 H 3.323 0.01 2 104 19 27 CYS N N 119.038 0.1 1 105 20 28 LYS H H 7.878 0.01 1 106 20 28 LYS HA H 4.945 0.01 1 107 20 28 LYS HB2 H 1.984 0.01 2 108 20 28 LYS HB3 H 1.536 0.01 2 109 20 28 LYS HD2 H 1.675 0.01 1 110 20 28 LYS HD3 H 1.675 0.01 1 111 20 28 LYS N N 118.354 0.1 1 112 21 29 LEU H H 9.127 0.01 1 113 21 29 LEU HA H 4.285 0.01 1 114 21 29 LEU HB2 H 1.424 0.01 1 115 21 29 LEU HB3 H 1.424 0.01 1 116 21 29 LEU HG H 1.681 0.01 1 117 21 29 LEU HD1 H 0.632 0.01 2 118 21 29 LEU HD2 H 0.519 0.01 2 119 21 29 LEU N N 120.405 0.1 1 120 22 30 ARG H H 8.403 0.01 1 121 22 30 ARG HA H 4.448 0.01 1 122 22 30 ARG HB2 H 1.719 0.01 2 123 22 30 ARG HB3 H 1.627 0.01 2 124 22 30 ARG HD2 H 3.249 0.01 2 125 22 30 ARG HD3 H 3.172 0.01 2 126 22 30 ARG HE H 6.925 0.01 1 127 22 30 ARG N N 122.457 0.1 1 128 23 31 PRO HA H 4.389 0.01 1 129 23 31 PRO HB2 H 2.378 0.01 2 130 23 31 PRO HB3 H 1.921 0.01 2 131 23 31 PRO HG2 H 2.091 0.01 1 132 23 31 PRO HG3 H 2.091 0.01 1 133 24 32 GLY H H 8.752 0.01 1 134 24 32 GLY HA2 H 4.295 0.01 2 135 24 32 GLY HA3 H 3.664 0.01 2 136 24 32 GLY N N 113.629 0.1 1 137 25 33 ALA H H 7.857 0.01 1 138 25 33 ALA HA H 4.54 0.01 1 139 25 33 ALA HB H 1.621 0.01 1 140 25 33 ALA N N 123.389 0.1 1 141 26 34 GLN H H 8.745 0.01 1 142 26 34 GLN HA H 4.113 0.01 1 143 26 34 GLN HB2 H 1.236 0.01 2 144 26 34 GLN HB3 H 1.836 0.01 2 145 26 34 GLN HG2 H 2.168 0.01 2 146 26 34 GLN HG3 H 2.056 0.01 2 147 26 34 GLN HE21 H 7.717 0.01 2 148 26 34 GLN HE22 H 6.988 0.01 2 149 26 34 GLN N N 117.396 0.1 1 150 26 34 GLN NE2 N 113.26 0.1 1 151 27 35 CYS H H 7.721 0.01 1 152 27 35 CYS HA H 4.555 0.01 1 153 27 35 CYS HB2 H 3.287 0.01 2 154 27 35 CYS HB3 H 3.153 0.01 2 155 27 35 CYS N N 113.256 0.1 1 156 28 36 GLY H H 9.086 0.01 1 157 28 36 GLY HA2 H 4.446 0.01 1 158 28 36 GLY HA3 H 3.574 0.01 1 159 28 36 GLY N N 104.864 0.1 1 160 29 37 GLU H H 7.762 0.01 1 161 29 37 GLU HA H 4.782 0.01 1 162 29 37 GLU HB2 H 2.311 0.01 2 163 29 37 GLU HB3 H 1.981 0.01 2 164 29 37 GLU HG2 H 2.26 0.01 2 165 29 37 GLU HG3 H 2.171 0.01 2 166 29 37 GLU N N 118.034 0.1 1 167 30 38 GLY H H 8.315 0.01 1 168 30 38 GLY HA2 H 4.915 0.01 2 169 30 38 GLY HA3 H 3.925 0.01 2 170 30 38 GLY N N 108.47 0.1 1 171 31 39 LEU H H 8.895 0.01 1 172 31 39 LEU HA H 4.354 0.01 1 173 31 39 LEU HB2 H 1.829 0.01 2 174 31 39 LEU HB3 H 1.741 0.01 2 175 31 39 LEU HG H 1.987 0.01 1 176 31 39 LEU HD1 H 1.142 0.01 1 177 31 39 LEU HD2 H 1.142 0.01 1 178 31 39 LEU N N 120.903 0.1 1 179 32 40 CYS H H 8.376 0.01 1 180 32 40 CYS HA H 5.108 0.01 1 181 32 40 CYS HB2 H 3.894 0.01 2 182 32 40 CYS HB3 H 2.509 0.01 2 183 32 40 CYS N N 114.873 0.1 1 184 33 41 CYS H H 7.291 0.01 1 185 33 41 CYS HA H 5.291 0.01 1 186 33 41 CYS HB2 H 2.994 0.01 2 187 33 41 CYS HB3 H 2.56 0.01 2 188 33 41 CYS N N 121.151 0.1 1 189 34 42 GLU H H 9.652 0.01 1 190 34 42 GLU HA H 4.682 0.01 1 191 34 42 GLU HB2 H 2.055 0.01 2 192 34 42 GLU HB3 H 1.911 0.01 2 193 34 42 GLU HG2 H 2.228 0.01 1 194 34 42 GLU HG3 H 2.228 0.01 1 195 34 42 GLU N N 128.487 0.1 1 196 35 43 GLN H H 9.373 0.01 1 197 35 43 GLN HA H 3.999 0.01 1 198 35 43 GLN HB2 H 2.399 0.01 2 199 35 43 GLN HB3 H 2.128 0.01 2 200 35 43 GLN HG2 H 2.241 0.01 1 201 35 43 GLN HG3 H 2.241 0.01 1 202 35 43 GLN N N 125.441 0.1 1 203 35 43 GLN NE2 N 116.264 0.1 1 204 36 44 CYS H H 8.41 0.01 1 205 36 44 CYS HA H 4.801 0.01 1 206 36 44 CYS HB2 H 3.763 0.01 2 207 36 44 CYS HB3 H 3.372 0.01 2 208 36 44 CYS N N 105.424 0.1 1 209 37 45 LYS H H 7.939 0.01 1 210 37 45 LYS HA H 4.703 0.01 1 211 37 45 LYS HB2 H 1.88 0.01 2 212 37 45 LYS HB3 H 1.79 0.01 2 213 37 45 LYS HG2 H 1.46 0.01 2 214 37 45 LYS HG3 H 1.54 0.01 2 215 37 45 LYS HD2 H 1.64 0.01 1 216 37 45 LYS HD3 H 1.64 0.01 1 217 37 45 LYS HE2 H 3.039 0.01 1 218 37 45 LYS HE3 H 3.039 0.01 1 219 37 45 LYS N N 120.965 0.1 1 220 38 46 PHE H H 8.192 0.01 1 221 38 46 PHE HA H 5.141 0.01 1 222 38 46 PHE HB2 H 3.05 0.01 2 223 38 46 PHE HB3 H 2.724 0.01 2 224 38 46 PHE HD1 H 7.029 0.01 1 225 38 46 PHE HD2 H 7.029 0.01 1 226 38 46 PHE HE1 H 7.261 0.01 1 227 38 46 PHE HE2 H 7.261 0.01 1 228 38 46 PHE N N 119.722 0.1 1 229 39 47 SER H H 8.963 0.01 1 230 39 47 SER HA H 4.274 0.01 1 231 39 47 SER HB2 H 3.932 0.01 2 232 39 47 SER HB3 H 3.765 0.01 2 233 39 47 SER N N 121.524 0.1 1 234 40 48 ARG H H 8.485 0.01 1 235 40 48 ARG HA H 4.101 0.01 1 236 40 48 ARG HB2 H 1.82 0.01 1 237 40 48 ARG HB3 H 1.82 0.01 1 238 40 48 ARG HG2 H 1.688 0.01 1 239 40 48 ARG HG3 H 1.688 0.01 1 240 40 48 ARG HD2 H 3.269 0.01 1 241 40 48 ARG HD3 H 3.269 0.01 1 242 40 48 ARG N N 121.711 0.1 1 243 41 49 ALA H H 8.417 0.01 1 244 41 49 ALA HA H 3.724 0.01 1 245 41 49 ALA HB H 1.298 0.01 1 246 41 49 ALA N N 123.576 0.1 1 247 42 50 GLY H H 8.52 0.01 1 248 42 50 GLY HA2 H 4.486 0.01 2 249 42 50 GLY HA3 H 3.587 0.01 2 250 42 50 GLY N N 110.397 0.1 1 251 43 51 LYS H H 7.441 0.01 1 252 43 51 LYS HA H 4.149 0.01 1 253 43 51 LYS HB2 H 1.87 0.01 1 254 43 51 LYS HB3 H 1.87 0.01 1 255 43 51 LYS HG2 H 1.529 0.01 2 256 43 51 LYS HG3 H 1.415 0.01 2 257 43 51 LYS HD2 H 1.697 0.01 1 258 43 51 LYS HD3 H 1.697 0.01 1 259 43 51 LYS HE2 H 3.117 0.01 1 260 43 51 LYS HE3 H 3.117 0.01 1 261 43 51 LYS N N 122.643 0.1 1 262 44 52 ILE H H 8.793 0.01 1 263 44 52 ILE HA H 4.122 0.01 1 264 44 52 ILE HB H 1.82 0.01 1 265 44 52 ILE HG2 H 1.022 0.01 1 266 44 52 ILE HD1 H 0.951 0.01 1 267 44 52 ILE N N 128.798 0.1 1 268 45 53 CYS H H 9.325 0.01 1 269 45 53 CYS HA H 5.172 0.01 1 270 45 53 CYS HB2 H 3.157 0.01 1 271 45 53 CYS HB3 H 3.012 0.01 1 272 45 53 CYS N N 123.7 0.1 1 273 46 54 ARG H H 7.475 0.01 1 274 46 54 ARG HA H 4.442 0.01 1 275 46 54 ARG HB2 H 2.051 0.01 2 276 46 54 ARG HB3 H 2.051 0.01 2 277 46 54 ARG HG2 H 1.755 0.01 1 278 46 54 ARG HG3 H 1.539 0.01 1 279 46 54 ARG HD2 H 3.378 0.01 2 280 46 54 ARG HD3 H 3.378 0.01 2 281 46 54 ARG N N 123.265 0.1 1 282 47 55 ILE H H 8.417 0.01 1 283 47 55 ILE HA H 4.254 0.01 1 284 47 55 ILE HB H 1.78 0.01 1 285 47 55 ILE HG12 H 1.2 0.01 1 286 47 55 ILE HG13 H 1.523 0.01 1 287 47 55 ILE HG2 H 0.981 0.01 1 288 47 55 ILE HD1 H 0.887 0.01 1 289 47 55 ILE N N 127.244 0.1 1 290 48 56 ALA H H 9.322 0.01 1 291 48 56 ALA HA H 4.245 0.01 1 292 48 56 ALA HB H 1.197 0.01 1 293 48 56 ALA N N 130.66 0.1 1 294 49 57 ARG H H 8.042 0.01 1 295 49 57 ARG HA H 4.407 0.01 1 296 49 57 ARG HB2 H 1.957 0.01 2 297 49 57 ARG HB3 H 1.957 0.01 2 298 49 57 ARG HG2 H 1.799 0.01 1 299 49 57 ARG HG3 H 1.698 0.01 1 300 49 57 ARG HD2 H 3.269 0.01 2 301 49 57 ARG HD3 H 3.269 0.01 2 302 49 57 ARG N N 120.778 0.1 1 303 50 58 GLY H H 7.38 0.01 1 304 50 58 GLY HA2 H 3.761 0.01 2 305 50 58 GLY HA3 H 3.352 0.01 2 306 50 58 GLY N N 109.278 0.1 1 307 51 59 ASP H H 8.103 0.01 1 308 51 59 ASP HA H 4.601 0.01 1 309 51 59 ASP HB2 H 2.665 0.01 2 310 51 59 ASP HB3 H 2.502 0.01 2 311 51 59 ASP N N 121.835 0.1 1 312 52 60 TRP H H 7.803 0.01 1 313 52 60 TRP HA H 4.773 0.01 1 314 52 60 TRP HB2 H 3.457 0.01 2 315 52 60 TRP HB3 H 3.328 0.01 2 316 52 60 TRP HD1 H 7.427 0.01 1 317 52 60 TRP HE1 H 10.251 0.01 1 318 52 60 TRP HE3 H 7.648 0.01 1 319 52 60 TRP HZ2 H 7.483 0.01 1 320 52 60 TRP HZ3 H 7.166 0.01 1 321 52 60 TRP HH2 H 7.221 0.01 1 322 52 60 TRP N N 119.659 0.1 1 323 53 61 ASN H H 8.212 0.01 1 324 53 61 ASN HA H 4.773 0.01 1 325 53 61 ASN HB2 H 3.116 0.01 2 326 53 61 ASN HB3 H 2.876 0.01 2 327 53 61 ASN HD21 H 6.935 0.01 2 328 53 61 ASN HD22 H 7.531 0.01 2 329 53 61 ASN N N 117.297 0.1 1 330 54 62 ASP H H 8.09 0.01 1 331 54 62 ASP HA H 4.819 0.01 1 332 54 62 ASP HB2 H 2.963 0.01 2 333 54 62 ASP HB3 H 2.38 0.01 2 334 54 62 ASP N N 119.908 0.1 1 335 55 63 ASP H H 8.52 0.01 1 336 55 63 ASP HA H 5.023 0.01 1 337 55 63 ASP HB2 H 3.09 0.01 2 338 55 63 ASP HB3 H 2.614 0.01 2 339 55 63 ASP N N 121.524 0.1 1 340 56 64 ARG H H 8.533 0.01 1 341 56 64 ARG HA H 5.291 0.01 1 342 56 64 ARG HB2 H 1.504 0.01 1 343 56 64 ARG HB3 H 1.504 0.01 1 344 56 64 ARG HG2 H 1.365 0.01 1 345 56 64 ARG HG3 H 1.365 0.01 1 346 56 64 ARG HD2 H 3.209 0.01 2 347 56 64 ARG HD3 H 3.105 0.01 2 348 56 64 ARG N N 119.97 0.1 1 349 57 65 CYS H H 9.222 0.01 1 350 57 65 CYS HA H 4.856 0.01 1 351 57 65 CYS HB2 H 3.871 0.01 2 352 57 65 CYS HB3 H 2.685 0.01 2 353 57 65 CYS N N 119.286 0.1 1 354 58 66 THR H H 10.048 0.01 1 355 58 66 THR HA H 4.442 0.01 1 356 58 66 THR HB H 4.51 0.01 1 357 58 66 THR HG2 H 1.415 0.01 1 358 58 66 THR N N 113.194 0.1 1 359 59 67 GLY H H 8.458 0.01 1 360 59 67 GLY HA2 H 4.46 0.01 1 361 59 67 GLY HA3 H 4.46 0.01 1 362 59 67 GLY N N 111.765 0.1 1 363 60 68 GLN H H 7.857 0.01 1 364 60 68 GLN HA H 4.298 0.01 1 365 60 68 GLN HB2 H 2.215 0.01 2 366 60 68 GLN HB3 H 1.692 0.01 2 367 60 68 GLN N N 114.377 0.1 1 368 60 68 GLN NE2 N 114.811 0.1 1 369 61 69 SER H H 6.54 0.01 1 370 61 69 SER HA H 3.88 0.01 1 371 61 69 SER HB2 H 3.88 0.01 2 372 61 69 SER HB3 H 3.621 0.01 2 373 61 69 SER N N 110.77 0.1 1 374 62 70 ALA H H 8.936 0.01 1 375 62 70 ALA HA H 4.435 0.01 1 376 62 70 ALA HB H 1.827 0.01 1 377 62 70 ALA N N 125.565 0.1 1 378 63 71 ASP H H 8.117 0.01 1 379 63 71 ASP HA H 4.895 0.01 1 380 63 71 ASP HB2 H 2.671 0.01 2 381 63 71 ASP HB3 H 2.543 0.01 2 382 63 71 ASP N N 117.546 0.1 1 383 64 72 CYS H H 8.868 0.01 1 384 64 72 CYS HA H 5.441 0.01 1 385 64 72 CYS HB2 H 3.101 0.01 2 386 64 72 CYS HB3 H 2.762 0.01 2 387 64 72 CYS N N 121.338 0.1 1 388 65 73 PRO HA H 4.361 0.01 1 389 65 73 PRO HB2 H 2.19 0.01 2 390 65 73 PRO HB3 H 1.822 0.01 2 391 65 73 PRO HG2 H 2.092 0.01 2 392 65 73 PRO HG3 H 1.961 0.01 2 393 65 73 PRO HD2 H 4.027 0.01 2 394 65 73 PRO HD3 H 3.692 0.01 2 395 66 74 ARG H H 8.192 0.01 1 396 66 74 ARG HA H 4.532 0.01 1 397 66 74 ARG HB2 H 1.788 0.01 2 398 66 74 ARG HB3 H 1.636 0.01 2 399 66 74 ARG HG2 H 1.548 0.01 1 400 66 74 ARG HG3 H 1.548 0.01 1 401 66 74 ARG HD2 H 3.127 0.01 1 402 66 74 ARG HD3 H 3.127 0.01 1 403 66 74 ARG N N 119.722 0.1 1 404 67 75 ASN H H 8.656 0.01 1 405 67 75 ASN HA H 4.656 0.01 1 406 67 75 ASN HB2 H 2.938 0.01 2 407 67 75 ASN HB3 H 2.839 0.01 2 408 67 75 ASN HD21 H 7.15 0.01 2 409 67 75 ASN HD22 H 7.703 0.01 2 410 67 75 ASN N N 122.27 0.1 1 411 68 76 GLY H H 8.758 0.01 1 412 68 76 GLY HA2 H 3.855 0.01 2 413 68 76 GLY HA3 H 3.794 0.01 2 414 68 76 GLY N N 110.024 0.1 1 415 69 77 LEU H H 7.632 0.01 1 416 69 77 LEU HA H 4.207 0.01 1 417 69 77 LEU HB2 H 1.334 0.01 1 418 69 77 LEU HB3 H 1.334 0.01 1 419 69 77 LEU HG H 1.267 0.01 1 420 69 77 LEU HD1 H 0.777 0.01 2 421 69 77 LEU HD2 H 0.724 0.01 2 422 69 77 LEU N N 120.841 0.1 1 423 70 78 TYR H H 7.871 0.01 1 424 70 78 TYR HA H 4.608 0.01 1 425 70 78 TYR HB2 H 2.765 0.01 2 426 70 78 TYR HB3 H 3.057 0.01 2 427 70 78 TYR HD1 H 7.042 0.01 1 428 70 78 TYR HD2 H 7.042 0.01 1 429 70 78 TYR HE1 H 6.807 0.01 3 430 70 78 TYR HE2 H 6.807 0.01 3 431 70 78 TYR N N 119.224 0.1 1 432 71 79 GLY H H 7.735 0.01 1 433 71 79 GLY HA2 H 3.805 0.01 2 434 71 79 GLY HA3 H 3.734 0.01 2 435 71 79 GLY N N 115.992 0.1 1 stop_ save_