data_6160 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and biochemical evidence for disulfide bond heterogeneity in active forms of the somatomedin B domain of human vitronectin ; _BMRB_accession_number 6160 _BMRB_flat_file_name bmr6160.str _Entry_type original _Submission_date 2004-03-24 _Accession_date 2003-03-25 _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 Kamikubo Y. . . 2 'De Guzman' R.N. . . 3 Kroon G. . . 4 Curriden . . . 5 Neels J. . . 6 Dawson P. . . 7 Oldziej S. . . 8 Jagielska A. . . 9 Scheraga H.A. . . 10 Loskutoff D.J. . . 11 Dyson H.J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 276 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-29 original BMRB . stop_ _Original_release_date 2004-03-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Disulfide Bonding Arrangements in Active Forms of the Somatomedin B Domain of Human Vitronectin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15157085 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kamikubo Y. . . 2 'De Guzman' R. . . 3 Kroon G. . . 4 Curriden S. . . 5 Neels J. . . 6 Churchill M. . . 7 Dawson P. . . 8 Oldziej S. . . 9 Jagielska A. . . 10 Scheraga H. . . 11 Loskutoff D. . . 12 Dyson H. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6519 _Page_last 6534 _Year 2004 _Details . loop_ _Keyword 'somatomedin B domain' vitronectin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'somatomedin B domain of vitronectin monomer' _Abbreviation_common 'somatomedin B domain of vitronectin monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'somatomedin B domain of vitronectin' $somatomedin_B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_somatomedin_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'somatomedin B domain of vitronectin' _Abbreviation_common 'somatomedin B domain of vitronectin' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details ; other two possible disulfide bonds linkages: single disulfide "somatomedin B domain of vitronectin" 5 CYS SG "somatomedin B domain of vitronectin" 9 CYS SG single disulfide "somatomedin B domain of vitronectin" 19 CYS SG "somatomedin B domain of vitronectin" 21 CYS SG single disulfide "somatomedin B domain of vitronectin" 25 CYS SG "somatomedin B domain of vitronectin" 31 CYS SG single disulfide "somatomedin B domain of vitronectin" 32 CYS SG "somatomedin B domain of vitronectin" 39 CYS SG or single disulfide "somatomedin B domain of vitronectin" 5 CYS SG "somatomedin B domain of vitronectin" 39 CYS SG single disulfide "somatomedin B domain of vitronectin" 9 CYS SG "somatomedin B domain of vitronectin" 21 CYS SG single disulfide "somatomedin B domain of vitronectin" 19 CYS SG "somatomedin B domain of vitronectin" 32 CYS SG single disulfide "somatomedin B domain of vitronectin" 25 CYS SG "somatomedin B domain of vitronectin" 31 CYS SG ; ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; DQESCKGRCTEGFNVDKKCQ CDELCSYYQSCCTDYTAECK PQVTRGDVFTM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 GLN 3 3 GLU 4 4 SER 5 5 CYS 6 6 LYS 7 7 GLY 8 8 ARG 9 9 CYS 10 10 THR 11 11 GLU 12 12 GLY 13 13 PHE 14 14 ASN 15 15 VAL 16 16 ASP 17 17 LYS 18 18 LYS 19 19 CYS 20 20 GLN 21 21 CYS 22 22 ASP 23 23 GLU 24 24 LEU 25 25 CYS 26 26 SER 27 27 TYR 28 28 TYR 29 29 GLN 30 30 SER 31 31 CYS 32 32 CYS 33 33 THR 34 34 ASP 35 35 TYR 36 36 THR 37 37 ALA 38 38 GLU 39 39 CYS 40 40 LYS 41 41 PRO 42 42 GLN 43 43 VAL 44 44 THR 45 45 ARG 46 46 GLY 47 47 ASP 48 48 VAL 49 49 PHE 50 50 THR 51 51 MET stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 15271 SMB 92.16 53 100.00 100.00 1.45e-18 PDB 1OC0 'Plasminogen Activator Inhibitor-1 Complex With Somatomedin B Domain Of Vitronectin' 100.00 51 100.00 100.00 3.18e-21 PDB 1S4G 'Somatomedin-B Domain Of Human Plasma Vitronectin.' 100.00 51 100.00 100.00 3.18e-21 PDB 1SSU ; Structural And Biochemical Evidence For Disulfide Bond Heterogeneity In Active Forms Of The Somatomedin B Domain Of Human Vitronectin ; 100.00 51 100.00 100.00 3.18e-21 PDB 2JQ8 'Solution Structure Of The Somatomedin B Domain From Vitronectin Produced In Pichia Pastoris' 92.16 53 100.00 100.00 1.45e-18 PDB 3BT1 'Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex' 78.43 40 100.00 100.00 1.96e-14 PDB 3BT2 'Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex' 78.43 40 100.00 100.00 1.96e-14 DBJ BAG35807 'unnamed protein product [Homo sapiens]' 100.00 478 100.00 100.00 3.28e-23 EMBL CAA26933 'unnamed protein product [Homo sapiens]' 100.00 478 100.00 100.00 3.26e-23 EMBL CAA28659 'unnamed protein product [Homo sapiens]' 100.00 478 100.00 100.00 3.20e-23 EMBL CAI29588 'hypothetical protein [Pongo abelii]' 100.00 478 98.04 98.04 9.72e-23 GenBank AAH05046 'Vitronectin [Homo sapiens]' 100.00 478 100.00 100.00 3.31e-23 GenBank AAK60270 'vitronectin [Homo sapiens]' 100.00 478 100.00 100.00 3.28e-23 GenBank ABM84320 'vitronectin [synthetic construct]' 100.00 478 100.00 100.00 3.31e-23 GenBank ABM87715 'vitronectin [synthetic construct]' 100.00 478 100.00 100.00 3.31e-23 GenBank EAW51082 'vitronectin [Homo sapiens]' 100.00 478 100.00 100.00 3.31e-23 REF NP_000629 'vitronectin precursor [Homo sapiens]' 100.00 478 100.00 100.00 3.28e-23 REF XP_001106884 'PREDICTED: vitronectin [Macaca mulatta]' 100.00 479 98.04 98.04 1.02e-22 REF XP_001146731 'PREDICTED: vitronectin isoform 3 [Pan troglodytes]' 100.00 478 98.04 98.04 1.01e-22 REF XP_001146795 'PREDICTED: vitronectin isoform 4 [Pan troglodytes]' 100.00 478 98.04 98.04 1.01e-22 REF XP_001146856 'PREDICTED: vitronectin isoform 5 [Pan troglodytes]' 100.00 478 98.04 98.04 1.01e-22 SWISS-PROT P04004 ; Vitronectin precursor (Serum-spreading factor) (S-protein) (V75) [Contains: Vitronectin V65 subunit; Vitronectin V10 subunit; Somatomedin-B] ; 100.00 478 100.00 100.00 3.28e-23 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $somatomedin_B Human 9606 Eukaryota Metazoa Homo sapiens 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 $somatomedin_B 'recombinant technology' 'E. coli' Escherichia coli . . 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 $somatomedin_B 0.5 mM [U-15N] 'sodium phosphate' 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N_TOCSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_1QF_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1QF COSY' _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2QF_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2QF COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.00 external direct . . . 1.00000 DSS N 15 protons ppm . . indirect . . . . 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_protein_shifts _Saveframe_category assigned_chemical_shifts _Details ; the C-terminal methionine is a HOMOSERINE LACTONE, so therefore the side chain resonances will be out of range ; loop_ _Experiment_label '3D 15N TOCSY-HSQC' '3D 15N NOESY-HSQC' '2D 1QF COSY' '2D NOESY' '2QF COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'somatomedin B domain of vitronectin' _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 ASP HA H 4.100 0.01 1 2 1 1 ASP HB3 H 2.710 0.01 2 3 1 1 ASP HB2 H 2.610 0.01 2 4 2 2 GLN H H 8.310 0.01 1 5 2 2 GLN HA H 4.218 0.01 1 6 2 2 GLN HB3 H 2.050 0.01 2 7 2 2 GLN HB2 H 2.071 0.01 2 8 2 2 GLN HG3 H 2.220 0.01 2 9 2 2 GLN HG2 H 2.280 0.01 2 10 2 2 GLN NE2 N 112.460 0.1 1 11 2 2 GLN HE21 H 7.514 0.01 2 12 2 2 GLN HE22 H 6.824 0.01 2 13 3 3 GLU N N 121.360 0.1 1 14 3 3 GLU H H 8.510 0.01 1 15 3 3 GLU HA H 4.314 0.01 1 16 3 3 GLU HB3 H 1.892 0.01 2 17 3 3 GLU HB2 H 2.057 0.01 2 18 3 3 GLU HG3 H 2.275 0.01 2 19 3 3 GLU HG2 H 2.135 0.01 2 20 4 4 SER N N 114.940 0.1 1 21 4 4 SER H H 7.913 0.01 1 22 4 4 SER HA H 4.906 0.01 1 23 4 4 SER HB3 H 3.703 0.01 2 24 4 4 SER HB2 H 3.344 0.01 2 25 5 5 CYS N N 127.780 0.1 1 26 5 5 CYS H H 11.227 0.01 1 27 5 5 CYS HA H 4.729 0.01 1 28 5 5 CYS HB3 H 2.169 0.01 2 29 5 5 CYS HB2 H 3.450 0.01 2 30 6 6 LYS N N 123.930 0.1 1 31 6 6 LYS H H 8.733 0.01 1 32 6 6 LYS HA H 3.720 0.01 1 33 6 6 LYS HB3 H 1.488 0.01 2 34 6 6 LYS HB2 H 1.406 0.01 2 35 6 6 LYS HG3 H 1.128 0.01 2 36 6 6 LYS HG2 H 1.238 0.01 2 37 6 6 LYS HD3 H 1.522 0.01 2 38 6 6 LYS HD2 H 1.746 0.01 2 39 6 6 LYS HE2 H 2.848 0.01 2 40 7 7 GLY N N 115.970 0.1 1 41 7 7 GLY H H 9.108 0.01 1 42 7 7 GLY HA3 H 3.995 0.01 2 43 7 7 GLY HA2 H 3.747 0.01 2 44 8 8 ARG N N 118.540 0.1 1 45 8 8 ARG H H 8.300 0.01 1 46 8 8 ARG HA H 4.501 0.01 1 47 8 8 ARG HB3 H 1.520 0.01 2 48 8 8 ARG HB2 H 1.451 0.01 2 49 8 8 ARG HG3 H 1.480 0.01 2 50 8 8 ARG HG2 H 2.156 0.01 2 51 8 8 ARG HD3 H 3.275 0.01 2 52 8 8 ARG HD2 H 3.434 0.01 2 53 8 8 ARG HE H 7.842 0.01 1 54 8 8 ARG HH11 H 6.738 0.01 1 55 9 9 CYS N N 117.250 0.1 1 56 9 9 CYS H H 8.479 0.01 1 57 9 9 CYS HA H 4.500 0.01 1 58 9 9 CYS HB3 H 2.870 0.01 2 59 9 9 CYS HB2 H 3.220 0.01 2 60 10 10 THR N N 107.950 0.1 1 61 10 10 THR H H 8.242 0.01 1 62 10 10 THR HA H 4.505 0.01 1 63 10 10 THR HB H 4.455 0.01 1 64 10 10 THR HG2 H 1.017 0.01 1 65 11 11 GLU N N 122.390 0.1 1 66 11 11 GLU H H 7.387 0.01 1 67 11 11 GLU HA H 4.096 0.01 1 68 11 11 GLU HB3 H 2.002 0.01 2 69 11 11 GLU HB2 H 1.980 0.01 2 70 11 11 GLU HG3 H 2.423 0.01 2 71 11 11 GLU HG2 H 2.281 0.01 2 72 12 12 GLY N N 109.550 0.1 1 73 12 12 GLY H H 8.464 0.01 1 74 12 12 GLY HA3 H 3.939 0.01 2 75 12 12 GLY HA2 H 3.820 0.01 2 76 13 13 PHE N N 121.360 0.1 1 77 13 13 PHE H H 8.481 0.01 1 78 13 13 PHE HA H 4.022 0.01 1 79 13 13 PHE HB3 H 2.596 0.01 2 80 13 13 PHE HB2 H 2.868 0.01 2 81 13 13 PHE HD1 H 6.873 0.01 2 82 13 13 PHE HE1 H 6.935 0.01 2 83 13 13 PHE HZ H 6.910 0.01 1 84 14 14 ASN N N 126.500 0.1 1 85 14 14 ASN H H 8.136 0.01 1 86 14 14 ASN HA H 4.506 0.01 1 87 14 14 ASN HB3 H 2.554 0.01 2 88 14 14 ASN HB2 H 2.416 0.01 2 89 14 14 ASN ND2 N 112.140 0.1 1 90 14 14 ASN HD21 H 6.898 0.01 2 91 14 14 ASN HD22 H 7.602 0.01 2 92 15 15 VAL N N 123.670 0.1 1 93 15 15 VAL H H 8.287 0.01 1 94 15 15 VAL HA H 3.532 0.01 1 95 15 15 VAL HB H 2.038 0.01 1 96 15 15 VAL HG2 H 0.908 0.01 2 97 15 15 VAL HG1 H 0.807 0.01 2 98 16 16 ASP N N 118.540 0.1 1 99 16 16 ASP H H 7.889 0.01 1 100 16 16 ASP HA H 4.482 0.01 1 101 16 16 ASP HB3 H 2.378 0.01 2 102 16 16 ASP HB2 H 2.597 0.01 2 103 17 17 LYS N N 118.540 0.1 1 104 17 17 LYS H H 7.257 0.01 1 105 17 17 LYS HA H 4.476 0.01 1 106 17 17 LYS HB3 H 1.616 0.01 2 107 17 17 LYS HB2 H 1.835 0.01 2 108 17 17 LYS HG3 H 1.235 0.01 2 109 17 17 LYS HG2 H 1.061 0.01 2 110 17 17 LYS HD3 H 1.562 0.01 2 111 17 17 LYS HD2 H 1.451 0.01 2 112 17 17 LYS HE3 H 2.720 0.01 2 113 17 17 LYS HE2 H 2.818 0.01 2 114 18 18 LYS N N 119.120 0.1 1 115 18 18 LYS H H 8.794 0.01 1 116 18 18 LYS HA H 3.989 0.01 1 117 18 18 LYS HB3 H 1.624 0.01 2 118 18 18 LYS HB2 H 1.745 0.01 2 119 18 18 LYS HG3 H 1.308 0.01 2 120 18 18 LYS HG2 H 1.376 0.01 2 121 18 18 LYS HD3 H 1.514 0.01 2 122 18 18 LYS HE2 H 2.850 0.01 2 123 19 19 CYS N N 112.120 0.1 1 124 19 19 CYS H H 7.764 0.01 1 125 19 19 CYS HA H 4.856 0.01 1 126 19 19 CYS HB3 H 3.068 0.01 2 127 19 19 CYS HB2 H 3.147 0.01 2 128 20 20 GLN N N 119.820 0.1 1 129 20 20 GLN H H 8.791 0.01 1 130 20 20 GLN HA H 4.437 0.01 1 131 20 20 GLN HB3 H 1.577 0.01 2 132 20 20 GLN HB2 H 1.500 0.01 2 133 20 20 GLN HG3 H 2.437 0.01 2 134 20 20 GLN HG2 H 2.069 0.01 2 135 20 20 GLN NE2 N 115.370 0.1 1 136 20 20 GLN HE21 H 7.074 0.01 2 137 20 20 GLN HE22 H 6.542 0.01 2 138 21 21 CYS N N 115.450 0.1 1 139 21 21 CYS H H 8.680 0.01 1 140 21 21 CYS HA H 4.929 0.01 1 141 21 21 CYS HB3 H 2.590 0.01 2 142 21 21 CYS HB2 H 3.470 0.01 2 143 22 22 ASP N N 118.540 0.1 1 144 22 22 ASP H H 8.037 0.01 1 145 22 22 ASP HA H 4.782 0.01 1 146 22 22 ASP HB3 H 2.749 0.01 2 147 22 22 ASP HB2 H 2.307 0.01 2 148 23 23 GLU N N 118.540 0.1 1 149 23 23 GLU H H 8.732 0.01 1 150 23 23 GLU HA H 4.061 0.01 1 151 23 23 GLU HB3 H 2.029 0.01 2 152 23 23 GLU HB2 H 1.995 0.01 2 153 23 23 GLU HG3 H 2.283 0.01 2 154 24 24 LEU N N 118.280 0.1 1 155 24 24 LEU H H 7.812 0.01 1 156 24 24 LEU HA H 4.461 0.01 1 157 24 24 LEU HB3 H 1.771 0.01 2 158 24 24 LEU HB2 H 1.626 0.01 2 159 24 24 LEU HG H 1.484 0.01 1 160 24 24 LEU HD1 H 0.767 0.01 2 161 24 24 LEU HD2 H 0.558 0.01 2 162 25 25 CYS N N 119.820 0.1 1 163 25 25 CYS H H 7.869 0.01 1 164 25 25 CYS HA H 4.381 0.01 1 165 25 25 CYS HB3 H 2.900 0.01 2 166 25 25 CYS HB2 H 2.750 0.01 2 167 26 26 SER N N 119.120 0.1 1 168 26 26 SER H H 8.158 0.01 1 169 26 26 SER HA H 4.014 0.01 1 170 26 26 SER HB3 H 3.797 0.01 2 171 26 26 SER HB2 H 3.754 0.01 2 172 27 27 TYR N N 124.440 0.1 1 173 27 27 TYR H H 7.572 0.01 1 174 27 27 TYR HA H 3.955 0.01 1 175 27 27 TYR HB3 H 2.777 0.01 2 176 27 27 TYR HB2 H 2.585 0.01 2 177 27 27 TYR HD1 H 6.284 0.01 2 178 27 27 TYR HE1 H 6.484 0.01 2 179 28 28 TYR N N 115.200 0.1 1 180 28 28 TYR H H 7.187 0.01 1 181 28 28 TYR HA H 4.184 0.01 1 182 28 28 TYR HB3 H 3.179 0.01 2 183 28 28 TYR HB2 H 2.500 0.01 2 184 28 28 TYR HD1 H 7.020 0.01 2 185 28 28 TYR HE1 H 6.651 0.01 2 186 29 29 GLN N N 116.740 0.1 1 187 29 29 GLN H H 7.784 0.01 1 188 29 29 GLN HA H 3.987 0.01 1 189 29 29 GLN HB3 H 2.170 0.01 2 190 29 29 GLN HB2 H 2.123 0.01 2 191 29 29 GLN HG3 H 2.499 0.01 2 192 29 29 GLN HG2 H 2.579 0.01 2 193 29 29 GLN NE2 N 112.320 0.1 1 194 29 29 GLN HE21 H 6.644 0.01 2 195 29 29 GLN HE22 H 7.427 0.01 2 196 30 30 SER N N 110.580 0.1 1 197 30 30 SER H H 8.655 0.01 1 198 30 30 SER HA H 4.680 0.01 1 199 30 30 SER HB3 H 3.463 0.01 2 200 30 30 SER HB2 H 4.113 0.01 2 201 30 30 SER HG H 4.829 0.01 1 202 31 31 CYS N N 122.640 0.1 1 203 31 31 CYS H H 7.937 0.01 1 204 31 31 CYS HA H 4.926 0.01 1 205 31 31 CYS HB3 H 2.590 0.01 2 206 31 31 CYS HB2 H 3.003 0.01 2 207 32 32 CYS N N 120.590 0.1 1 208 32 32 CYS H H 8.309 0.01 1 209 32 32 CYS HA H 4.676 0.01 1 210 32 32 CYS HB3 H 3.185 0.01 2 211 32 32 CYS HB2 H 3.376 0.01 2 212 33 33 THR N N 116.560 0.1 1 213 33 33 THR H H 9.292 0.01 1 214 33 33 THR HA H 3.936 0.01 1 215 33 33 THR HB H 4.226 0.01 1 216 33 33 THR HG2 H 1.236 0.01 1 217 34 34 ASP N N 118.020 0.1 1 218 34 34 ASP H H 7.681 0.01 1 219 34 34 ASP HA H 4.757 0.01 1 220 34 34 ASP HB3 H 3.103 0.01 2 221 34 34 ASP HB2 H 2.382 0.01 2 222 35 35 TYR N N 119.120 0.1 1 223 35 35 TYR H H 7.521 0.01 1 224 35 35 TYR HA H 3.680 0.01 1 225 35 35 TYR HB3 H 2.854 0.01 2 226 35 35 TYR HB2 H 3.447 0.01 2 227 35 35 TYR HD1 H 7.042 0.01 2 228 35 35 TYR HE1 H 6.552 0.01 2 229 36 36 THR N N 113.400 0.1 1 230 36 36 THR H H 8.466 0.01 1 231 36 36 THR HA H 3.187 0.01 1 232 36 36 THR HB H 3.994 0.01 1 233 36 36 THR HG2 H 1.080 0.01 1 234 37 37 ALA N N 121.870 0.1 1 235 37 37 ALA H H 7.421 0.01 1 236 37 37 ALA HA H 3.860 0.01 1 237 37 37 ALA HB H 1.245 0.01 1 238 38 38 GLU N N 112.370 0.1 1 239 38 38 GLU H H 7.954 0.01 1 240 38 38 GLU HA H 4.016 0.01 1 241 38 38 GLU HB3 H 1.471 0.01 2 242 38 38 GLU HB2 H 1.744 0.01 2 243 38 38 GLU HG3 H 2.072 0.01 2 244 39 39 CYS N N 113.400 0.1 1 245 39 39 CYS H H 8.269 0.01 1 246 39 39 CYS HA H 4.870 0.01 1 247 39 39 CYS HB3 H 2.070 0.01 2 248 39 39 CYS HB2 H 3.105 0.01 2 249 40 40 LYS N N 120.330 0.1 1 250 40 40 LYS H H 7.475 0.01 1 251 40 40 LYS HA H 4.419 0.01 1 252 40 40 LYS HB3 H 1.585 0.01 2 253 40 40 LYS HB2 H 1.633 0.01 2 254 40 40 LYS HG3 H 1.139 0.01 2 255 40 40 LYS HG2 H 1.031 0.01 2 256 40 40 LYS HD3 H 1.776 0.01 2 257 40 40 LYS HD2 H 1.750 0.01 2 258 40 40 LYS HE2 H 2.880 0.01 2 259 41 41 PRO HA H 4.215 0.01 1 260 41 41 PRO HB3 H 1.910 0.01 2 261 41 41 PRO HB2 H 2.270 0.01 2 262 41 41 PRO HG3 H 1.772 0.01 2 263 41 41 PRO HG2 H 2.115 0.01 2 264 41 41 PRO HD3 H 3.393 0.01 2 265 41 41 PRO HD2 H 3.174 0.01 2 266 42 42 GLN N N 119.820 0.1 1 267 42 42 GLN H H 8.467 0.01 1 268 42 42 GLN HA H 4.164 0.01 1 269 42 42 GLN HB3 H 1.949 0.01 2 270 42 42 GLN HB2 H 1.832 0.01 2 271 42 42 GLN HG2 H 2.244 0.01 2 272 42 42 GLN NE2 N 112.690 0.1 1 273 42 42 GLN HE21 H 6.755 0.01 2 274 42 42 GLN HE22 H 7.446 0.01 2 275 43 43 VAL N N 121.360 0.1 1 276 43 43 VAL H H 8.054 0.01 1 277 43 43 VAL HA H 4.038 0.01 1 278 43 43 VAL HB H 1.949 0.01 1 279 43 43 VAL HG2 H 0.796 0.01 2 280 43 43 VAL HG1 H 0.790 0.01 2 281 44 44 THR N N 118.540 0.1 1 282 44 44 THR H H 8.182 0.01 1 283 44 44 THR HA H 4.211 0.01 1 284 44 44 THR HB H 4.030 0.01 1 285 44 44 THR HG2 H 1.047 0.01 1 286 45 45 ARG N N 123.720 0.1 1 287 45 45 ARG H H 8.307 0.01 1 288 45 45 ARG HA H 4.210 0.01 1 289 45 45 ARG HB3 H 1.730 0.01 2 290 45 45 ARG HB2 H 1.619 0.01 2 291 45 45 ARG HG3 H 1.450 0.01 2 292 45 45 ARG HG2 H 1.492 0.01 2 293 45 45 ARG HD2 H 2.994 0.01 2 294 45 45 ARG HE H 7.190 0.01 1 295 46 46 GLY N N 110.390 0.1 1 296 46 46 GLY H H 8.302 0.01 1 297 46 46 GLY HA3 H 3.848 0.01 2 298 46 46 GLY HA2 H 3.786 0.01 2 299 47 47 ASP N N 119.820 0.1 1 300 47 47 ASP H H 8.165 0.01 1 301 47 47 ASP HA H 4.459 0.01 1 302 47 47 ASP HB3 H 2.474 0.01 2 303 47 47 ASP HB2 H 2.140 0.01 2 304 48 48 VAL N N 119.380 0.1 1 305 48 48 VAL H H 7.839 0.01 1 306 48 48 VAL HA H 3.929 0.01 1 307 48 48 VAL HB H 1.856 0.01 1 308 48 48 VAL HG2 H 0.671 0.01 2 309 48 48 VAL HG1 H 0.670 0.01 2 310 49 49 PHE N N 123.670 0.1 1 311 49 49 PHE H H 8.271 0.01 1 312 49 49 PHE HA H 4.576 0.01 1 313 49 49 PHE HB3 H 2.995 0.01 2 314 49 49 PHE HB2 H 2.897 0.01 2 315 49 49 PHE HD1 H 7.130 0.01 2 316 49 49 PHE HE1 H 7.206 0.01 2 317 49 49 PHE HZ H 7.158 0.01 1 318 50 50 THR N N 116.740 0.1 1 319 50 50 THR H H 7.978 0.01 1 320 50 50 THR HA H 4.125 0.01 1 321 50 50 THR HB H 4.042 0.01 1 322 50 50 THR HG2 H 1.037 0.01 1 323 51 51 MET N N 128.040 0.1 1 324 51 51 MET H H 7.911 0.01 1 325 51 51 MET HA H 4.448 0.01 1 326 51 51 MET HB3 H 2.140 0.01 2 327 51 51 MET HB2 H 2.460 0.01 2 328 51 51 MET HG3 H 4.240 0.01 2 329 51 51 MET HG2 H 4.400 0.01 2 stop_ save_