data_15271 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Somatomedin B domain from vitronectin produced in Pichia pastoris ; _BMRB_accession_number 15271 _BMRB_flat_file_name bmr15271.str _Entry_type original _Submission_date 2007-05-30 _Accession_date 2007-05-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This is the NMR structure of the SMB domain from vitronectin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kjaergaard Magnus . . 2 Gaardsvoll Henrik . . 3 Hirschberg Daniel . . 4 Nielbo Steen . . 5 Mayasundari Anand . . 6 Peterson Cynthia B. . 7 Jansson Anna . . 8 Jorgensen Thomas J.D. . 9 Poulsen Flemming M. . 10 Ploug Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 248 "13C chemical shifts" 166 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-12-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6160 'Same domain, homonuclear' stop_ _Original_release_date 2007-12-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of recombinant Somatomedin B domain from vitronectin produced in Pichia pastoris' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17766387 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kjaergaard Magnus . . 2 Gaardsvoll Henrik . . 3 Hirschberg Daniel . . 4 Nielbo Steen . . 5 Mayasundari Anand . . 6 Peterson Cynthia B. . 7 Jansson Anna . . 8 Jorgensen Thomas J.D. . 9 Poulsen Flemming M. . 10 Ploug Michael . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1934 _Page_last 1945 _Year 2007 _Details . loop_ _Keyword 'disulfide-rich domain' NMR PAI-1 SMB 'somatomedin B' uPAR vitronectin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SMB domain from vitronectin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Somatomedin B' $SMB 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_SMB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMB _Molecular_mass 5346.906 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'cell adhesion' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; DQESCKGRCTEGFNVDKKCQ CDELCSYYQSCCTDYTAECK PQVTRGDHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 GLN 3 GLU 4 SER 5 CYS 6 LYS 7 GLY 8 ARG 9 CYS 10 THR 11 GLU 12 GLY 13 PHE 14 ASN 15 VAL 16 ASP 17 LYS 18 LYS 19 CYS 20 GLN 21 CYS 22 ASP 23 GLU 24 LEU 25 CYS 26 SER 27 TYR 28 TYR 29 GLN 30 SER 31 CYS 32 CYS 33 THR 34 ASP 35 TYR 36 THR 37 ALA 38 GLU 39 CYS 40 LYS 41 PRO 42 GLN 43 VAL 44 THR 45 ARG 46 GLY 47 ASP 48 HIS 49 HIS 50 HIS 51 HIS 52 HIS 53 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 1OC0 "Plasminogen Activator Inhibitor-1 Complex With Somatomedin B Domain Of Vitronectin" 88.68 51 100.00 100.00 9.97e-25 PDB 1S4G "Somatomedin-b Domain Of Human Plasma Vitronectin." 88.68 51 100.00 100.00 9.97e-25 PDB 1SSU "Structural And Biochemical Evidence For Disulfide Bond Heterogeneity In Active Forms Of The Somatomedin B Domain Of Human Vitro" 88.68 51 100.00 100.00 9.97e-25 PDB 2JQ8 "Solution Structure Of The Somatomedin B Domain From Vitronectin Produced In Pichia Pastoris" 100.00 53 100.00 100.00 3.55e-29 PDB 3BT1 "Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex" 75.47 40 100.00 100.00 4.53e-19 PDB 3BT2 "Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex" 75.47 40 100.00 100.00 4.53e-19 PDB 4K24 "Structure Of Anti-upar Fab Atn-658 In Complex With Upar" 75.47 40 100.00 100.00 4.53e-19 DBJ BAG35807 "unnamed protein product [Homo sapiens]" 88.68 478 100.00 100.00 4.01e-24 DBJ BAI47214 "vitronectin [synthetic construct]" 88.68 478 100.00 100.00 4.01e-24 EMBL CAA26933 "unnamed protein product [Homo sapiens]" 88.68 478 100.00 100.00 4.18e-24 EMBL CAA28659 "unnamed protein product [Homo sapiens]" 88.68 478 100.00 100.00 3.81e-24 EMBL CAI29588 "hypothetical protein [Pongo abelii]" 88.68 478 97.87 97.87 1.62e-23 GB AAH05046 "Vitronectin [Homo sapiens]" 88.68 478 100.00 100.00 3.73e-24 GB AAK60270 "vitronectin [Homo sapiens]" 88.68 478 100.00 100.00 4.01e-24 GB ABM84320 "vitronectin [synthetic construct]" 88.68 478 100.00 100.00 3.73e-24 GB ABM87715 "vitronectin [synthetic construct]" 88.68 478 100.00 100.00 3.73e-24 GB ADL14521 "vitronectin [Homo sapiens]" 88.68 478 100.00 100.00 4.01e-24 REF NP_000629 "vitronectin precursor [Homo sapiens]" 88.68 478 100.00 100.00 4.01e-24 REF NP_001127063 "vitronectin precursor [Pongo abelii]" 88.68 478 97.87 97.87 1.62e-23 REF XP_001106884 "PREDICTED: vitronectin [Macaca mulatta]" 88.68 479 97.87 97.87 1.38e-23 REF XP_001146856 "PREDICTED: vitronectin [Pan troglodytes]" 88.68 478 97.87 97.87 1.84e-23 REF XP_003912541 "PREDICTED: vitronectin [Papio anubis]" 88.68 479 97.87 97.87 1.76e-23 SP P04004 "RecName: Full=Vitronectin; Short=VN; AltName: Full=S-protein; AltName: Full=Serum-spreading factor; AltName: Full=V75; Contains" 88.68 478 100.00 100.00 4.01e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SMB 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 $SMB 'recombinant technology' . Pichia pastoris X-33 'pPICZalpha A' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.5, no buffer, no salt' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SMB 0.4 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'ph 6.5, no buffer, no salt' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SMB 0.7 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_PRONTO _Saveframe_category software _Name PRONTO _Version . loop_ _Vendor _Address _Electronic_address 'Kj r, Andersen and Poulsen' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Somatomedin B' _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 3 3 GLU H H 8.600 0.000 1 2 3 3 GLU HA H 4.440 0.000 1 3 3 3 GLU HB2 H 2.250 0.000 2 4 3 3 GLU HB3 H 2.210 0.000 2 5 3 3 GLU HG2 H 2.020 0.000 2 6 3 3 GLU HG3 H 2.020 0.000 2 7 3 3 GLU C C 175.200 0.000 1 8 3 3 GLU CA C 56.430 0.000 1 9 3 3 GLU CB C 29.570 0.000 1 10 3 3 GLU CG C 36.880 0.000 1 11 3 3 GLU N N 121.820 0.000 1 12 4 4 SER H H 8.010 0.000 1 13 4 4 SER HA H 5.020 0.000 1 14 4 4 SER HB2 H 3.460 0.000 2 15 4 4 SER HB3 H 3.830 0.000 2 16 4 4 SER C C 176.620 0.000 1 17 4 4 SER CA C 55.340 0.000 1 18 4 4 SER CB C 65.260 0.000 1 19 4 4 SER N N 115.340 0.000 1 20 5 5 CYS H H 11.330 0.000 1 21 5 5 CYS HA H 4.850 0.000 1 22 5 5 CYS HB2 H 2.290 0.000 2 23 5 5 CYS HB3 H 3.580 0.000 2 24 5 5 CYS CA C 55.600 0.000 1 25 5 5 CYS CB C 40.310 0.000 1 26 5 5 CYS N N 127.810 0.000 1 27 6 6 LYS H H 8.840 0.000 1 28 6 6 LYS HA H 3.840 0.000 1 29 6 6 LYS HB2 H 1.620 0.000 2 30 6 6 LYS HB3 H 1.540 0.000 2 31 6 6 LYS HD2 H 1.650 0.000 2 32 6 6 LYS HD3 H 1.650 0.000 2 33 6 6 LYS HE2 H 2.970 0.000 2 34 6 6 LYS HE3 H 2.970 0.000 2 35 6 6 LYS HG2 H 1.280 0.000 2 36 6 6 LYS HG3 H 1.350 0.000 2 37 6 6 LYS C C 178.570 0.000 1 38 6 6 LYS CA C 59.190 0.000 1 39 6 6 LYS CB C 31.790 0.000 1 40 6 6 LYS CD C 28.890 0.000 1 41 6 6 LYS CE C 41.800 0.000 1 42 6 6 LYS CG C 24.370 0.000 1 43 6 6 LYS N N 124.300 0.000 1 44 7 7 GLY H H 9.190 0.000 1 45 7 7 GLY HA2 H 3.870 0.000 2 46 7 7 GLY HA3 H 4.130 0.000 2 47 7 7 GLY C C 175.640 0.000 1 48 7 7 GLY CA C 46.310 0.000 1 49 7 7 GLY N N 116.180 0.000 1 50 8 8 ARG H H 8.410 0.000 1 51 8 8 ARG HA H 4.620 0.000 1 52 8 8 ARG HB2 H 2.280 0.000 2 53 8 8 ARG HB3 H 2.280 0.000 2 54 8 8 ARG HD2 H 3.400 0.000 2 55 8 8 ARG HD3 H 3.570 0.000 2 56 8 8 ARG HE H 7.987 0.000 1 57 8 8 ARG HG2 H 1.580 0.000 2 58 8 8 ARG HG3 H 1.620 0.000 2 59 8 8 ARG C C 177.010 0.000 1 60 8 8 ARG CA C 56.470 0.000 1 61 8 8 ARG CB C 32.710 0.000 1 62 8 8 ARG CD C 44.080 0.000 1 63 8 8 ARG CG C 26.250 0.000 1 64 8 8 ARG N N 118.720 0.000 1 65 9 9 CYS H H 8.570 0.000 1 66 9 9 CYS HA H 4.620 0.000 1 67 9 9 CYS HB2 H 3.330 0.000 2 68 9 9 CYS HB3 H 2.990 0.000 2 69 9 9 CYS C C 176.250 0.000 1 70 9 9 CYS CA C 57.510 0.000 1 71 9 9 CYS CB C 37.800 0.000 1 72 9 9 CYS N N 117.380 0.000 1 73 10 10 THR H H 8.320 0.000 1 74 10 10 THR HA H 4.600 0.000 1 75 10 10 THR HG2 H 1.140 0.000 1 76 10 10 THR C C 174.760 0.000 1 77 10 10 THR CA C 61.420 0.000 1 78 10 10 THR CB C 68.780 0.000 1 79 10 10 THR N N 108.210 0.000 1 80 11 11 GLU H H 7.510 0.000 1 81 11 11 GLU HA H 4.220 0.000 1 82 11 11 GLU HB2 H 2.130 0.000 2 83 11 11 GLU HB3 H 2.130 0.000 2 84 11 11 GLU HG2 H 2.400 0.000 2 85 11 11 GLU HG3 H 2.540 0.000 2 86 11 11 GLU C C 177.210 0.000 1 87 11 11 GLU CA C 57.610 0.000 1 88 11 11 GLU CB C 30.730 0.000 1 89 11 11 GLU CG C 36.120 0.000 1 90 11 11 GLU N N 122.680 0.000 1 91 12 12 GLY H H 8.550 0.000 1 92 12 12 GLY HA2 H 3.960 0.000 2 93 12 12 GLY HA3 H 4.060 0.000 2 94 12 12 GLY C C 172.980 0.000 1 95 12 12 GLY CA C 44.270 0.000 1 96 12 12 GLY N N 109.410 0.000 1 97 13 13 PHE H H 8.560 0.000 1 98 13 13 PHE HA H 4.160 0.000 1 99 13 13 PHE HB2 H 2.980 0.000 2 100 13 13 PHE HB3 H 2.730 0.000 2 101 13 13 PHE HD1 H 7.000 0.000 3 102 13 13 PHE HD2 H 7.000 0.000 3 103 13 13 PHE HE1 H 7.060 0.000 3 104 13 13 PHE HE2 H 7.060 0.000 3 105 13 13 PHE C C 175.250 0.000 1 106 13 13 PHE CA C 59.080 0.000 1 107 13 13 PHE CB C 39.550 0.000 1 108 13 13 PHE CD1 C 131.390 0.000 3 109 13 13 PHE CE1 C 129.620 0.000 3 110 13 13 PHE N N 121.670 0.000 1 111 14 14 ASN H H 8.240 0.000 1 112 14 14 ASN HA H 4.630 0.000 1 113 14 14 ASN HB2 H 2.530 0.000 2 114 14 14 ASN HB3 H 2.680 0.000 2 115 14 14 ASN HD21 H 6.660 0.000 2 116 14 14 ASN HD22 H 6.660 0.000 2 117 14 14 ASN C C 175.350 0.000 1 118 14 14 ASN CA C 51.840 0.000 1 119 14 14 ASN CB C 40.040 0.000 1 120 14 14 ASN N N 126.670 0.000 1 121 15 15 VAL H H 8.370 0.000 1 122 15 15 VAL HA H 3.660 0.000 1 123 15 15 VAL HB H 2.150 0.000 1 124 15 15 VAL HG1 H 0.930 0.000 2 125 15 15 VAL HG2 H 1.020 0.000 2 126 15 15 VAL C C 176.050 0.000 1 127 15 15 VAL CA C 63.680 0.000 1 128 15 15 VAL CB C 31.930 0.000 1 129 15 15 VAL CG1 C 19.990 0.000 2 130 15 15 VAL CG2 C 20.590 0.000 2 131 15 15 VAL N N 123.430 0.000 1 132 16 16 ASP H H 8.010 0.000 1 133 16 16 ASP HA H 4.600 0.000 1 134 16 16 ASP HB2 H 2.510 0.000 2 135 16 16 ASP HB3 H 2.720 0.000 2 136 16 16 ASP C C 176.080 0.000 1 137 16 16 ASP CA C 54.990 0.000 1 138 16 16 ASP CB C 41.510 0.000 1 139 16 16 ASP N N 118.860 0.000 1 140 17 17 LYS H H 7.370 0.000 1 141 17 17 LYS HA H 4.580 0.000 1 142 17 17 LYS HB2 H 1.730 0.000 2 143 17 17 LYS HB3 H 1.970 0.000 2 144 17 17 LYS HD2 H 1.680 0.000 2 145 17 17 LYS HD3 H 1.680 0.000 2 146 17 17 LYS HE2 H 2.950 0.000 2 147 17 17 LYS HE3 H 2.850 0.000 2 148 17 17 LYS HG2 H 1.360 0.000 2 149 17 17 LYS HG3 H 1.180 0.000 2 150 17 17 LYS CA C 54.100 0.000 1 151 17 17 LYS CB C 34.480 0.000 1 152 17 17 LYS CD C 28.680 0.000 1 153 17 17 LYS CE C 42.510 0.000 1 154 17 17 LYS CG C 25.010 0.000 1 155 17 17 LYS N N 118.710 0.000 1 156 18 18 LYS H H 8.890 0.000 1 157 18 18 LYS HA H 4.110 0.000 1 158 18 18 LYS HB2 H 1.860 0.000 2 159 18 18 LYS HB3 H 1.780 0.000 2 160 18 18 LYS HD2 H 1.630 0.000 2 161 18 18 LYS HD3 H 1.630 0.000 2 162 18 18 LYS HE2 H 2.970 0.000 2 163 18 18 LYS HE3 H 2.970 0.000 2 164 18 18 LYS HG2 H 1.430 0.000 2 165 18 18 LYS HG3 H 1.480 0.000 2 166 18 18 LYS CA C 57.460 0.000 1 167 18 18 LYS CB C 32.830 0.000 1 168 18 18 LYS CD C 28.890 0.000 1 169 18 18 LYS CE C 41.960 0.000 1 170 18 18 LYS CG C 24.980 0.000 1 171 18 18 LYS N N 119.200 0.000 1 172 19 19 CYS H H 7.880 0.000 1 173 19 19 CYS HA H 4.970 0.000 1 174 19 19 CYS HB2 H 3.200 0.000 2 175 19 19 CYS HB3 H 3.260 0.000 2 176 19 19 CYS C C 172.580 0.000 1 177 19 19 CYS CA C 53.780 0.000 1 178 19 19 CYS CB C 42.980 0.000 1 179 19 19 CYS N N 112.370 0.000 1 180 20 20 GLN H H 8.900 0.000 1 181 20 20 GLN HA H 4.550 0.000 1 182 20 20 GLN HB2 H 1.690 0.000 2 183 20 20 GLN HB3 H 1.690 0.000 2 184 20 20 GLN HG2 H 2.590 0.000 2 185 20 20 GLN HG3 H 2.590 0.000 2 186 20 20 GLN C C 175.920 0.000 1 187 20 20 GLN CA C 54.820 0.000 1 188 20 20 GLN CB C 31.860 0.000 1 189 20 20 GLN N N 120.190 0.000 1 190 21 21 CYS H H 8.800 0.000 1 191 21 21 CYS HA H 5.030 0.000 1 192 21 21 CYS HB2 H 2.720 0.000 2 193 21 21 CYS HB3 H 3.580 0.000 2 194 21 21 CYS CA C 54.650 0.000 1 195 21 21 CYS CB C 44.030 0.000 1 196 21 21 CYS N N 115.910 0.000 1 197 22 22 ASP H H 8.100 0.000 1 198 22 22 ASP HA H 4.900 0.000 1 199 22 22 ASP HB2 H 2.870 0.000 2 200 22 22 ASP HB3 H 2.440 0.000 2 201 22 22 ASP C C 176.140 0.000 1 202 22 22 ASP CA C 52.570 0.000 1 203 22 22 ASP CB C 43.400 0.000 1 204 22 22 ASP N N 118.910 0.000 1 205 23 23 GLU H H 8.830 0.000 1 206 23 23 GLU HA H 4.190 0.000 1 207 23 23 GLU HB2 H 2.150 0.000 2 208 23 23 GLU HB3 H 2.120 0.000 2 209 23 23 GLU HG2 H 2.400 0.000 2 210 23 23 GLU HG3 H 2.400 0.000 2 211 23 23 GLU C C 178.210 0.000 1 212 23 23 GLU CA C 59.260 0.000 1 213 23 23 GLU CB C 29.630 0.000 1 214 23 23 GLU CG C 36.140 0.000 1 215 23 23 GLU N N 118.670 0.000 1 216 24 24 LEU H H 7.940 0.000 1 217 24 24 LEU HA H 4.560 0.000 1 218 24 24 LEU HB2 H 1.870 0.000 2 219 24 24 LEU HB3 H 1.730 0.000 2 220 24 24 LEU HD1 H 0.880 0.000 2 221 24 24 LEU HD2 H 0.680 0.000 2 222 24 24 LEU HG H 1.600 0.000 1 223 24 24 LEU C C 178.120 0.000 1 224 24 24 LEU CA C 54.950 0.000 1 225 24 24 LEU CB C 41.780 0.000 1 226 24 24 LEU CD1 C 25.380 0.000 2 227 24 24 LEU CD2 C 22.890 0.000 2 228 24 24 LEU CG C 27.150 0.000 1 229 24 24 LEU N N 118.710 0.000 1 230 25 25 CYS H H 8.020 0.000 1 231 25 25 CYS HA H 4.500 0.000 1 232 25 25 CYS HB2 H 2.870 0.000 2 233 25 25 CYS HB3 H 3.030 0.000 2 234 25 25 CYS C C 177.150 0.000 1 235 25 25 CYS CA C 59.110 0.000 1 236 25 25 CYS CB C 39.630 0.000 1 237 25 25 CYS N N 120.160 0.000 1 238 26 26 SER H H 8.250 0.000 1 239 26 26 SER HA H 4.150 0.000 1 240 26 26 SER HB2 H 3.900 0.000 2 241 26 26 SER HB3 H 3.870 0.000 2 242 26 26 SER C C 177.130 0.000 1 243 26 26 SER CA C 62.390 0.000 1 244 26 26 SER CB C 66.320 0.000 1 245 26 26 SER N N 119.160 0.000 1 246 27 27 TYR H H 7.680 0.000 1 247 27 27 TYR HA H 4.090 0.000 1 248 27 27 TYR HB2 H 2.710 0.000 2 249 27 27 TYR HB3 H 2.900 0.000 2 250 27 27 TYR HD1 H 6.420 0.000 3 251 27 27 TYR HD2 H 6.420 0.000 3 252 27 27 TYR HE1 H 6.600 0.000 3 253 27 27 TYR HE2 H 6.600 0.000 3 254 27 27 TYR C C 176.860 0.000 1 255 27 27 TYR CA C 60.630 0.000 1 256 27 27 TYR CB C 37.780 0.000 1 257 27 27 TYR CD1 C 132.890 0.000 3 258 27 27 TYR CE1 C 118.040 0.000 3 259 27 27 TYR N N 124.450 0.000 1 260 28 28 TYR H H 7.290 0.000 1 261 28 28 TYR HA H 4.320 0.000 1 262 28 28 TYR HB2 H 3.320 0.000 2 263 28 28 TYR HB3 H 2.650 0.000 2 264 28 28 TYR HD1 H 7.160 0.000 3 265 28 28 TYR HD2 H 7.160 0.000 3 266 28 28 TYR HE1 H 6.770 0.000 3 267 28 28 TYR HE2 H 6.770 0.000 3 268 28 28 TYR C C 174.410 0.000 1 269 28 28 TYR CA C 58.660 0.000 1 270 28 28 TYR CB C 38.300 0.000 1 271 28 28 TYR CD1 C 133.500 0.000 3 272 28 28 TYR CE1 C 118.190 0.000 3 273 28 28 TYR N N 115.510 0.000 1 274 29 29 GLN H H 7.900 0.000 1 275 29 29 GLN HA H 4.110 0.000 1 276 29 29 GLN HB2 H 2.260 0.000 2 277 29 29 GLN HB3 H 2.260 0.000 2 278 29 29 GLN HG2 H 2.260 0.000 2 279 29 29 GLN HG3 H 2.260 0.000 2 280 29 29 GLN C C 176.000 0.000 1 281 29 29 GLN CA C 57.070 0.000 1 282 29 29 GLN CB C 26.060 0.000 1 283 29 29 GLN CG C 34.330 0.000 1 284 29 29 GLN N N 116.630 0.000 1 285 30 30 SER H H 8.750 0.000 1 286 30 30 SER HA H 4.230 0.000 1 287 30 30 SER HB2 H 3.590 0.000 2 288 30 30 SER HB3 H 3.590 0.000 2 289 30 30 SER CA C 56.990 0.000 1 290 30 30 SER CB C 65.640 0.000 1 291 30 30 SER N N 110.860 0.000 1 292 31 31 CYS H H 8.050 0.000 1 293 31 31 CYS HA H 5.040 0.000 1 294 31 31 CYS HB2 H 3.130 0.000 2 295 31 31 CYS HB3 H 2.730 0.000 2 296 31 31 CYS C C 177.760 0.000 1 297 31 31 CYS CA C 54.470 0.000 1 298 31 31 CYS CB C 40.960 0.000 1 299 31 31 CYS N N 122.850 0.000 1 300 32 32 CYS H H 8.430 0.000 1 301 32 32 CYS HA H 4.800 0.000 1 302 32 32 CYS HB2 H 3.300 0.000 2 303 32 32 CYS HB3 H 3.500 0.000 2 304 32 32 CYS C C 176.690 0.000 1 305 32 32 CYS CA C 55.180 0.000 1 306 32 32 CYS CB C 41.380 0.000 1 307 32 32 CYS N N 120.850 0.000 1 308 33 33 THR H H 9.390 0.000 1 309 33 33 THR HA H 4.050 0.000 1 310 33 33 THR HB H 4.340 0.000 1 311 33 33 THR HG2 H 1.350 0.000 1 312 33 33 THR C C 175.260 0.000 1 313 33 33 THR CA C 65.930 0.000 1 314 33 33 THR CB C 68.730 0.000 1 315 33 33 THR CG2 C 21.910 0.000 1 316 33 33 THR N N 116.890 0.000 1 317 34 34 ASP H H 7.800 0.000 1 318 34 34 ASP HA H 4.890 0.000 1 319 34 34 ASP HB2 H 3.230 0.000 2 320 34 34 ASP HB3 H 2.500 0.000 2 321 34 34 ASP CA C 52.460 0.000 1 322 34 34 ASP CB C 39.870 0.000 1 323 34 34 ASP N N 118.320 0.000 1 324 35 35 TYR H H 7.660 0.000 1 325 35 35 TYR HA H 3.810 0.000 1 326 35 35 TYR HB2 H 2.970 0.000 2 327 35 35 TYR HB3 H 3.570 0.000 2 328 35 35 TYR HD1 H 7.160 0.000 3 329 35 35 TYR HD2 H 7.160 0.000 3 330 35 35 TYR HE1 H 6.680 0.000 3 331 35 35 TYR HE2 H 6.680 0.000 3 332 35 35 TYR C C 176.700 0.000 1 333 35 35 TYR CA C 62.860 0.000 1 334 35 35 TYR CB C 39.560 0.000 1 335 35 35 TYR CD1 C 133.360 0.000 3 336 35 35 TYR CE1 C 118.200 0.000 3 337 35 35 TYR N N 119.280 0.000 1 338 36 36 THR H H 8.550 0.000 1 339 36 36 THR HA H 3.320 0.000 1 340 36 36 THR HB H 4.120 0.000 1 341 36 36 THR HG2 H 1.200 0.000 1 342 36 36 THR C C 176.100 0.000 1 343 36 36 THR CA C 66.320 0.000 1 344 36 36 THR CB C 67.990 0.000 1 345 36 36 THR CG2 C 22.360 0.000 1 346 36 36 THR N N 113.140 0.000 1 347 37 37 ALA H H 7.510 0.000 1 348 37 37 ALA HA H 3.990 0.000 1 349 37 37 ALA HB H 1.370 0.000 1 350 37 37 ALA C C 179.460 0.000 1 351 37 37 ALA CA C 54.570 0.000 1 352 37 37 ALA CB C 18.940 0.000 1 353 37 37 ALA N N 122.350 0.000 1 354 38 38 GLU H H 8.080 0.000 1 355 38 38 GLU HA H 4.150 0.000 1 356 38 38 GLU HB2 H 1.880 0.000 2 357 38 38 GLU HB3 H 1.590 0.000 2 358 38 38 GLU HG2 H 1.870 0.000 2 359 38 38 GLU HG3 H 2.200 0.000 2 360 38 38 GLU C C 178.230 0.000 1 361 38 38 GLU CA C 57.620 0.000 1 362 38 38 GLU CB C 30.600 0.000 1 363 38 38 GLU CG C 35.570 0.000 1 364 38 38 GLU N N 112.820 0.000 1 365 39 39 CYS H H 8.370 0.000 1 366 39 39 CYS HA H 4.980 0.000 1 367 39 39 CYS HB2 H 2.200 0.000 2 368 39 39 CYS HB3 H 3.210 0.000 2 369 39 39 CYS C C 175.460 0.000 1 370 39 39 CYS CA C 52.530 0.000 1 371 39 39 CYS CB C 37.290 0.000 1 372 39 39 CYS N N 113.740 0.000 1 373 40 40 LYS H H 7.580 0.000 1 374 40 40 LYS HA H 4.490 0.000 1 375 40 40 LYS HB2 H 1.740 0.000 2 376 40 40 LYS HB3 H 1.720 0.000 2 377 40 40 LYS HD2 H 1.700 0.000 2 378 40 40 LYS HD3 H 1.700 0.000 2 379 40 40 LYS HE2 H 2.990 0.000 2 380 40 40 LYS HE3 H 2.990 0.000 2 381 40 40 LYS HG2 H 1.180 0.000 2 382 40 40 LYS HG3 H 1.250 0.000 2 383 40 40 LYS C C 173.380 0.000 1 384 40 40 LYS CA C 54.840 0.000 1 385 40 40 LYS CB C 31.870 0.000 1 386 40 40 LYS CD C 28.940 0.000 1 387 40 40 LYS CE C 42.070 0.000 1 388 40 40 LYS CG C 24.320 0.000 1 389 40 40 LYS N N 120.190 0.000 1 390 41 41 PRO HA H 4.340 0.000 1 391 41 41 PRO HB2 H 2.240 0.000 2 392 41 41 PRO HB3 H 2.240 0.000 2 393 41 41 PRO HD2 H 3.520 0.000 2 394 41 41 PRO HD3 H 3.280 0.000 2 395 41 41 PRO HG2 H 1.890 0.000 2 396 41 41 PRO HG3 H 1.890 0.000 2 397 41 41 PRO C C 177.410 0.000 1 398 41 41 PRO CA C 63.750 0.000 1 399 41 41 PRO CB C 31.850 0.000 1 400 41 41 PRO CD C 50.620 0.000 1 401 41 41 PRO CG C 27.390 0.000 1 402 42 42 GLN H H 8.570 0.000 1 403 42 42 GLN HA H 4.280 0.000 1 404 42 42 GLN HB2 H 1.950 0.000 2 405 42 42 GLN HB3 H 2.070 0.000 2 406 42 42 GLN HG2 H 2.370 0.000 2 407 42 42 GLN HG3 H 2.370 0.000 2 408 42 42 GLN C C 176.290 0.000 1 409 42 42 GLN CA C 56.080 0.000 1 410 42 42 GLN CB C 29.280 0.000 1 411 42 42 GLN N N 120.040 0.000 1 412 43 43 VAL H H 8.130 0.000 1 413 43 43 VAL HA H 4.140 0.000 1 414 43 43 VAL HB H 2.070 0.000 1 415 43 43 VAL HG1 H 0.910 0.000 2 416 43 43 VAL HG2 H 0.910 0.000 2 417 43 43 VAL C C 176.370 0.000 1 418 43 43 VAL CA C 62.570 0.000 1 419 43 43 VAL CB C 32.680 0.000 1 420 43 43 VAL CG1 C 20.940 0.000 2 421 43 43 VAL N N 121.060 0.000 1 422 44 44 THR H H 8.230 0.000 1 423 44 44 THR HA H 4.330 0.000 1 424 44 44 THR HB H 4.160 0.000 1 425 44 44 THR HG2 H 1.160 0.000 1 426 44 44 THR C C 174.420 0.000 1 427 44 44 THR CA C 61.810 0.000 1 428 44 44 THR CB C 69.830 0.000 1 429 44 44 THR CG2 C 21.270 0.000 1 430 44 44 THR N N 117.970 0.000 1 431 45 45 ARG H H 8.380 0.000 1 432 45 45 ARG HA H 4.340 0.000 1 433 45 45 ARG HB2 H 1.720 0.000 2 434 45 45 ARG HB3 H 1.840 0.000 2 435 45 45 ARG HD2 H 3.110 0.000 2 436 45 45 ARG HD3 H 3.110 0.000 2 437 45 45 ARG HG2 H 1.560 0.000 2 438 45 45 ARG HG3 H 1.590 0.000 2 439 45 45 ARG C C 176.620 0.000 1 440 45 45 ARG CA C 56.350 0.000 1 441 45 45 ARG CB C 30.960 0.000 1 442 45 45 ARG CD C 43.170 0.000 1 443 45 45 ARG CG C 26.920 0.000 1 444 45 45 ARG N N 123.510 0.000 1 445 46 46 GLY H H 8.400 0.000 1 446 46 46 GLY HA2 H 3.920 0.000 2 447 46 46 GLY HA3 H 3.920 0.000 2 448 46 46 GLY C C 173.650 0.000 1 449 46 46 GLY CA C 45.290 0.000 1 450 46 46 GLY N N 109.880 0.000 1 451 47 47 ASP H H 8.220 0.000 1 452 47 47 ASP HA H 4.530 0.000 1 453 47 47 ASP HB2 H 2.590 0.000 2 454 47 47 ASP HB3 H 2.590 0.000 2 455 47 47 ASP C C 176.180 0.000 1 456 47 47 ASP CA C 54.110 0.000 1 457 47 47 ASP CB C 41.180 0.000 1 458 47 47 ASP N N 119.960 0.000 1 stop_ save_