data_4411 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shift Assignments for Transforming Growth Factor beta ; _BMRB_accession_number 4411 _BMRB_flat_file_name bmr4411.str _Entry_type original _Submission_date 1999-09-16 _Accession_date 1999-09-21 _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 Bocharov Eduard V. . 2 Blommers Marcel J.J. . 3 Kuhla J. . . 4 Arvinte T. . . 5 Burgi R. . . 6 Arseniev Alexandr S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-17 original author . stop_ _Original_release_date 2000-03-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence-specific 1H and 15N assignment and secondary structure of transforming growth factor beta3 ; _Citation_status published _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 Bocharov Eduard V. . 2 Blommers Marcel J.J. . 3 Kuhla J. . . 4 Arvinte T. . . 5 Burgi R. . . 6 Arseniev Alexandr S. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 16 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 179 _Page_last 180 _Year 2000 _Details . loop_ _Keyword cytokine 'NMR assignment' 'secondary structure' TGF-beta3 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Bartels C., Xia T.-H., Billeter M., Guntert P., Wuthrich K. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomol. NMR (1995) 6, 1-10. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_TGF-beta3 _Saveframe_category molecular_system _Mol_system_name 'transforming growth factor beta3' _Abbreviation_common TGF-beta3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TGF-beta3 subunit A' $TGF-beta3 'TGF-beta3 subunit B' $TGF-beta3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'TGF-beta3 subunit A' 1 'TGF-beta3 subunit B' stop_ loop_ _Biological_function 'TGF-beta3 is citokine that regulate proliferation and differentiation of many different cell types.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TGF-beta3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human transforming growth factor beta3' _Abbreviation_common TGF-beta3 _Molecular_mass 12706 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; ALDTNYCFRNLEENCCVRPL YIDFRQDLGWKWVHEPKGYY ANFCSGPCPYLRSADTTHST VLGLYNTLNPEASASPCCVP QDLEPLTILYYVGRTPKVEQ LSNMVVKSCKCS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LEU 3 ASP 4 THR 5 ASN 6 TYR 7 CYS 8 PHE 9 ARG 10 ASN 11 LEU 12 GLU 13 GLU 14 ASN 15 CYS 16 CYS 17 VAL 18 ARG 19 PRO 20 LEU 21 TYR 22 ILE 23 ASP 24 PHE 25 ARG 26 GLN 27 ASP 28 LEU 29 GLY 30 TRP 31 LYS 32 TRP 33 VAL 34 HIS 35 GLU 36 PRO 37 LYS 38 GLY 39 TYR 40 TYR 41 ALA 42 ASN 43 PHE 44 CYS 45 SER 46 GLY 47 PRO 48 CYS 49 PRO 50 TYR 51 LEU 52 ARG 53 SER 54 ALA 55 ASP 56 THR 57 THR 58 HIS 59 SER 60 THR 61 VAL 62 LEU 63 GLY 64 LEU 65 TYR 66 ASN 67 THR 68 LEU 69 ASN 70 PRO 71 GLU 72 ALA 73 SER 74 ALA 75 SER 76 PRO 77 CYS 78 CYS 79 VAL 80 PRO 81 GLN 82 ASP 83 LEU 84 GLU 85 PRO 86 LEU 87 THR 88 ILE 89 LEU 90 TYR 91 TYR 92 VAL 93 GLY 94 ARG 95 THR 96 PRO 97 LYS 98 VAL 99 GLU 100 GLN 101 LEU 102 SER 103 ASN 104 MET 105 VAL 106 VAL 107 LYS 108 SER 109 CYS 110 LYS 111 CYS 112 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-28 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 PDB 1KTZ "Crystal Structure Of The Human Tgf-Beta Type Ii Receptor Extracellular Domain In Complex With Tgf-Beta3" 100.00 112 100.00 100.00 1.07e-76 PDB 1TGJ "Human Transforming Growth Factor-beta 3, Crystallized From Dioxane" 100.00 112 100.00 100.00 1.07e-76 PDB 1TGK "Human Transforming Growth Factor Beta 3, Crystallized From Peg 4000" 100.00 112 100.00 100.00 1.07e-76 PDB 2PJY "Structural Basis For Cooperative Assembly Of The Tgf-Beta Signaling Complex" 100.00 112 100.00 100.00 1.07e-76 PDB 3EO1 "Structure Of The Fab Fragment Of Gc-1008 In Complex With Transforming Growth Factor-Beta 3" 100.00 112 100.00 100.00 1.07e-76 DBJ BAE21215 "unnamed protein product [Mus musculus]" 100.00 412 100.00 100.00 4.50e-76 DBJ BAE26357 "unnamed protein product [Mus musculus]" 100.00 412 100.00 100.00 4.50e-76 DBJ BAE28523 "unnamed protein product [Mus musculus]" 100.00 412 100.00 100.00 4.70e-76 DBJ BAE36326 "unnamed protein product [Mus musculus]" 100.00 197 100.00 100.00 1.25e-76 DBJ BAE36968 "unnamed protein product [Mus musculus]" 100.00 351 100.00 100.00 4.20e-76 EMBL CAA32362 "unnamed protein product [Homo sapiens]" 100.00 412 100.00 100.00 6.93e-76 EMBL CAA32363 "unnamed protein product [Sus scrofa]" 100.00 409 98.21 99.11 2.07e-74 EMBL CAA33024 "ransforming growth factor-beta 3 [Homo sapiens]" 100.00 410 100.00 100.00 7.80e-76 EMBL CAR70088 "TGF-beta3 [synthetic construct]" 100.00 113 100.00 100.00 8.31e-77 GB AAA40422 "transforming growth factor beta-3 (TGF beta-3) precursor (start site 611 could be 368 or 477) [Mus musculus]" 100.00 410 100.00 100.00 4.56e-76 GB AAA49089 "transforming growth factor beta precursor [Gallus gallus]" 100.00 412 99.11 100.00 1.38e-75 GB AAA61161 "transforming growth factor-beta3 [Homo sapiens]" 100.00 412 100.00 100.00 6.93e-76 GB AAA67915 "transforming growth factor beta-3 [Rattus norvegicus]" 100.00 412 99.11 100.00 1.47e-75 GB AAC79727 "transforming growth factor-beta 3 [Homo sapiens]" 100.00 412 100.00 100.00 6.93e-76 REF NP_001094653 "transforming growth factor beta-3 [Bos taurus]" 100.00 452 99.11 100.00 7.29e-75 REF NP_001244404 "transforming growth factor beta-3 precursor [Macaca mulatta]" 100.00 412 100.00 100.00 7.00e-76 REF NP_003230 "transforming growth factor beta-3 preproprotein [Homo sapiens]" 100.00 412 100.00 100.00 6.93e-76 REF NP_033394 "transforming growth factor beta-3 precursor [Mus musculus]" 100.00 412 100.00 100.00 4.50e-76 REF NP_037306 "transforming growth factor beta-3 preproprotein [Rattus norvegicus]" 100.00 412 99.11 100.00 1.47e-75 SP P10600 "RecName: Full=Transforming growth factor beta-3; Short=TGF-beta-3; Contains: RecName: Full=Latency-associated peptide; Short=LA" 100.00 412 100.00 100.00 6.93e-76 SP P15203 "RecName: Full=Transforming growth factor beta-3; Short=TGF-beta-3; Contains: RecName: Full=Latency-associated peptide; Short=LA" 100.00 409 98.21 99.11 2.07e-74 SP P17125 "RecName: Full=Transforming growth factor beta-3; Short=TGF-beta-3; Contains: RecName: Full=Latency-associated peptide; Short=LA" 100.00 410 100.00 100.00 4.56e-76 SP Q07258 "RecName: Full=Transforming growth factor beta-3; Short=TGF-beta-3; Contains: RecName: Full=Latency-associated peptide; Short=LA" 100.00 412 99.11 100.00 1.47e-75 TPG DAA25016 "TPA: transforming growth factor beta-3 [Bos taurus]" 100.00 452 99.11 100.00 7.29e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TGF-beta3 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_type _Vector_name $TGF-beta3 'recombinant technology' 'E. coli' Escherichia coli . plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; The TGF-beta3 sample contains water mixture of 8% dioxane-d8 and 3% methanol-d3. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TGF-beta3 1.0 mM '[U-95% 15N]' dioxane-d8 8 % . methanol-d3 3 % . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2.11 loop_ _Task 'peak assignments' stop_ _Details . _Citation_label $ref-1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-15N_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_1H-15N_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label $sample_1 save_ save_1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.90 0.05 n/a temperature 313 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Several unassigned signals were observed in HSQC spectrum. 89% TGF-beta3 residues were identified in the proton and heteronuclear spectra. The assignment were hampered by poor chemical shift dispersion of resonances from flexible segments of the molecule and by exchange broadening. Sequence-specific assignments were not made for backbone resonances of residues 6-16,19,20,35 and 111. ; loop_ _Experiment_label '1H-15N HSQC' '1H-15N TOCSY-HSQC' '1H-15N NOESY-HSQC' '1H TOCSY' '1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chem_shift_ref _Mol_system_component_name 'TGF-beta3 subunit A' _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 ALA HA H 4.11 0.02 1 2 . 2 LEU N N 121.4 0.1 1 3 . 2 LEU H H 8.53 0.02 1 4 . 2 LEU HA H 4.41 0.02 1 5 . 3 ASP N N 120.1 0.1 1 6 . 3 ASP H H 8.41 0.02 1 7 . 3 ASP HA H 4.81 0.02 1 8 . 4 THR N N 114.5 0.1 1 9 . 4 THR H H 7.97 0.02 1 10 . 4 THR HA H 4.08 0.02 1 11 . 5 ASN N N 121.0 0.1 1 12 . 5 ASN H H 8.18 0.02 1 13 . 5 ASN HA H 4.68 0.02 1 14 . 16 CYS HA H 4.81 0.02 1 15 . 17 VAL N N 120.2 0.1 1 16 . 17 VAL H H 7.78 0.02 1 17 . 17 VAL HA H 4.15 0.02 1 18 . 18 ARG N N 127.8 0.1 1 19 . 18 ARG H H 8.96 0.02 1 20 . 18 ARG HA H 4.63 0.02 1 21 . 20 LEU HA H 4.55 0.02 1 22 . 21 TYR N N 131.2 0.1 1 23 . 21 TYR H H 8.99 0.02 1 24 . 21 TYR HA H 4.22 0.02 1 25 . 22 ILE N N 128.2 0.1 1 26 . 22 ILE H H 7.92 0.02 1 27 . 22 ILE HA H 3.82 0.02 1 28 . 23 ASP N N 118.2 0.1 1 29 . 23 ASP H H 8.55 0.02 1 30 . 23 ASP HA H 4.61 0.02 1 31 . 24 PHE N N 125.5 0.1 1 32 . 24 PHE H H 8.28 0.02 1 33 . 24 PHE HA H 3.97 0.02 1 34 . 25 ARG N N 118.8 0.1 1 35 . 25 ARG H H 8.74 0.02 1 36 . 25 ARG HA H 3.94 0.02 1 37 . 26 GLN N N 115.8 0.1 1 38 . 26 GLN H H 8.46 0.02 1 39 . 26 GLN HA H 4.17 0.02 1 40 . 27 ASP N N 113.9 0.1 1 41 . 27 ASP H H 8.04 0.02 1 42 . 27 ASP HA H 4.91 0.02 1 43 . 28 LEU N N 116.7 0.1 1 44 . 28 LEU H H 6.62 0.02 1 45 . 28 LEU HA H 4.22 0.02 1 46 . 29 GLY N N 108.6 0.1 1 47 . 29 GLY H H 8.18 0.02 1 48 . 29 GLY HA2 H 3.93 0.02 2 49 . 29 GLY HA3 H 4.34 0.02 2 50 . 30 TRP N N 121.4 0.1 1 51 . 30 TRP H H 7.84 0.02 1 52 . 30 TRP HA H 4.81 0.02 1 53 . 30 TRP NE1 N 127.4 0.1 1 54 . 30 TRP HE1 H 10.15 0.02 1 55 . 31 LYS N N 121.5 0.1 1 56 . 31 LYS H H 8.31 0.02 1 57 . 31 LYS HA H 4.14 0.02 1 58 . 32 TRP N N 114.3 0.1 1 59 . 32 TRP H H 7.18 0.02 1 60 . 32 TRP HA H 4.62 0.02 1 61 . 32 TRP NE1 N 128.7 0.1 1 62 . 32 TRP HE1 H 9.88 0.02 1 63 . 33 VAL N N 122.7 0.1 1 64 . 33 VAL H H 6.80 0.02 1 65 . 33 VAL HA H 3.46 0.02 1 66 . 34 HIS N N 128.9 0.1 1 67 . 34 HIS H H 9.06 0.02 1 68 . 34 HIS HA H 4.69 0.02 1 69 . 35 GLU HA H 4.53 0.02 1 70 . 36 PRO HA H 5.06 0.02 1 71 . 37 LYS N N 116.2 0.1 1 72 . 37 LYS H H 8.80 0.02 1 73 . 37 LYS HA H 4.37 0.02 1 74 . 38 GLY N N 105.9 0.1 1 75 . 38 GLY H H 7.67 0.02 1 76 . 38 GLY HA2 H 3.37 0.02 2 77 . 38 GLY HA3 H 3.93 0.02 2 78 . 39 TYR N N 116.5 0.1 1 79 . 39 TYR H H 7.99 0.02 1 80 . 39 TYR HA H 4.71 0.02 1 81 . 40 TYR N N 120.1 0.1 1 82 . 40 TYR H H 8.62 0.02 1 83 . 40 TYR HA H 4.58 0.02 1 84 . 41 ALA N N 130.0 0.1 1 85 . 41 ALA H H 7.10 0.02 1 86 . 41 ALA HA H 4.29 0.02 1 87 . 42 ASN N N 105.0 0.1 1 88 . 42 ASN H H 7.85 0.02 1 89 . 42 ASN HA H 4.87 0.02 1 90 . 43 PHE N N 110.0 0.1 1 91 . 43 PHE H H 8.24 0.02 1 92 . 43 PHE HA H 4.81 0.02 1 93 . 44 CYS N N 118.3 0.1 1 94 . 44 CYS H H 8.87 0.02 1 95 . 44 CYS HA H 5.15 0.02 1 96 . 45 SER N N 114.9 0.1 1 97 . 45 SER H H 8.30 0.02 1 98 . 45 SER HA H 4.73 0.02 1 99 . 46 GLY N N 115.6 0.1 1 100 . 46 GLY H H 8.62 0.02 1 101 . 46 GLY HA2 H 3.90 0.02 2 102 . 46 GLY HA3 H 3.98 0.02 2 103 . 47 PRO HA H 4.42 0.02 1 104 . 48 CYS N N 117.7 0.1 1 105 . 48 CYS H H 8.09 0.02 1 106 . 48 CYS HA H 5.09 0.02 1 107 . 49 PRO HA H 4.48 0.02 1 108 . 50 TYR N N 120.3 0.1 1 109 . 50 TYR H H 8.14 0.02 1 110 . 50 TYR HA H 4.41 0.02 1 111 . 51 LEU N N 124.9 0.1 1 112 . 51 LEU H H 7.75 0.02 1 113 . 51 LEU HA H 4.34 0.02 1 114 . 52 ARG N N 121.9 0.1 1 115 . 52 ARG H H 8.11 0.02 1 116 . 52 ARG HA H 4.26 0.02 1 117 . 53 SER N N 116.1 0.1 1 118 . 53 SER H H 8.13 0.02 1 119 . 53 SER HA H 4.43 0.02 1 120 . 54 ALA N N 125.3 0.1 1 121 . 54 ALA H H 8.29 0.02 1 122 . 54 ALA HA H 4.37 0.02 1 123 . 55 ASP N N 117.3 0.1 1 124 . 55 ASP H H 8.30 0.02 1 125 . 55 ASP HA H 4.77 0.02 1 126 . 56 THR N N 113.2 0.1 1 127 . 56 THR H H 8.00 0.02 1 128 . 56 THR HA H 4.40 0.02 1 129 . 57 THR N N 114.8 0.1 1 130 . 57 THR H H 8.02 0.02 1 131 . 57 THR HA H 4.32 0.02 1 132 . 58 HIS N N 119.4 0.1 1 133 . 58 HIS H H 8.36 0.02 1 134 . 58 HIS HA H 4.76 0.02 1 135 . 59 SER N N 116.0 0.1 1 136 . 59 SER H H 8.24 0.02 1 137 . 59 SER HA H 4.55 0.02 1 138 . 60 THR N N 115.7 0.1 1 139 . 60 THR H H 8.19 0.02 1 140 . 60 THR HA H 4.43 0.02 1 141 . 61 VAL N N 121.1 0.1 1 142 . 61 VAL H H 8.03 0.02 1 143 . 61 VAL HA H 4.11 0.02 1 144 . 62 LEU N N 123.9 0.1 1 145 . 62 LEU H H 8.08 0.02 1 146 . 62 LEU HA H 4.32 0.02 1 147 . 63 GLY N N 108.3 0.1 1 148 . 63 GLY H H 8.12 0.02 1 149 . 63 GLY HA2 H 3.92 0.02 2 150 . 63 GLY HA3 H 3.96 0.02 2 151 . 64 LEU N N 121.0 0.1 1 152 . 64 LEU H H 7.84 0.02 1 153 . 64 LEU HA H 4.25 0.02 1 154 . 65 TYR N N 118.6 0.1 1 155 . 65 TYR H H 8.02 0.02 1 156 . 65 TYR HA H 4.54 0.02 1 157 . 66 ASN N N 118.8 0.1 1 158 . 66 ASN H H 8.18 0.02 1 159 . 66 ASN HA H 4.72 0.02 1 160 . 67 THR N N 113.1 0.1 1 161 . 67 THR H H 7.92 0.02 1 162 . 67 THR HA H 4.33 0.02 1 163 . 68 LEU N N 122.4 0.1 1 164 . 68 LEU H H 8.02 0.02 1 165 . 68 LEU HA H 4.38 0.02 1 166 . 69 ASN N N 118.6 0.1 1 167 . 69 ASN H H 8.10 0.02 1 168 . 69 ASN HA H 5.00 0.02 1 169 . 70 PRO HA H 4.42 0.02 1 170 . 71 GLU N N 117.1 0.1 1 171 . 71 GLU H H 8.13 0.02 1 172 . 71 GLU HA H 4.33 0.02 1 173 . 72 ALA N N 122.8 0.1 1 174 . 72 ALA H H 7.96 0.02 1 175 . 72 ALA HA H 4.36 0.02 1 176 . 73 SER N N 113.4 0.1 1 177 . 73 SER H H 8.00 0.02 1 178 . 73 SER HA H 4.51 0.02 1 179 . 74 ALA N N 124.2 0.1 1 180 . 74 ALA H H 7.95 0.02 1 181 . 74 ALA HA H 4.63 0.02 1 182 . 75 SER N N 116.1 0.1 1 183 . 75 SER H H 8.21 0.02 1 184 . 75 SER HA H 4.77 0.02 1 185 . 76 PRO HA H 4.45 0.02 1 186 . 77 CYS N N 120.0 0.1 1 187 . 77 CYS H H 8.55 0.02 1 188 . 77 CYS HA H 4.84 0.02 1 189 . 78 CYS N N 125.6 0.1 1 190 . 78 CYS H H 8.58 0.02 1 191 . 78 CYS HA H 4.98 0.02 1 192 . 79 VAL N N 122.8 0.1 1 193 . 79 VAL H H 9.18 0.02 1 194 . 79 VAL HA H 5.04 0.02 1 195 . 80 PRO HA H 4.72 0.02 1 196 . 81 GLN N N 123.0 0.1 1 197 . 81 GLN H H 8.87 0.02 1 198 . 81 GLN HA H 4.50 0.02 1 199 . 82 ASP N N 116.3 0.1 1 200 . 82 ASP H H 7.42 0.02 1 201 . 82 ASP HA H 4.91 0.02 1 202 . 83 LEU N N 125.6 0.1 1 203 . 83 LEU H H 8.50 0.02 1 204 . 83 LEU HA H 5.49 0.02 1 205 . 84 GLU N N 120.5 0.1 1 206 . 84 GLU H H 9.52 0.02 1 207 . 84 GLU HA H 5.05 0.02 1 208 . 85 PRO HA H 5.14 0.02 1 209 . 86 LEU N N 118.8 0.1 1 210 . 86 LEU H H 8.51 0.02 1 211 . 86 LEU HA H 4.65 0.02 1 212 . 87 THR N N 124.2 0.1 1 213 . 87 THR H H 8.44 0.02 1 214 . 87 THR HA H 4.99 0.02 1 215 . 88 ILE N N 121.0 0.1 1 216 . 88 ILE H H 8.95 0.02 1 217 . 88 ILE HA H 5.02 0.02 1 218 . 89 LEU N N 123.0 0.1 1 219 . 89 LEU H H 8.85 0.02 1 220 . 89 LEU HA H 5.55 0.02 1 221 . 90 TYR N N 126.2 0.1 1 222 . 90 TYR H H 9.44 0.02 1 223 . 90 TYR HA H 5.10 0.02 1 224 . 91 TYR N N 118.8 0.1 1 225 . 91 TYR H H 8.99 0.02 1 226 . 91 TYR HA H 4.92 0.02 1 227 . 92 VAL N N 122.7 0.1 1 228 . 92 VAL H H 8.38 0.02 1 229 . 92 VAL HA H 4.16 0.02 1 230 . 93 GLY N N 117.9 0.1 1 231 . 93 GLY H H 8.87 0.02 1 232 . 93 GLY HA2 H 3.66 0.02 2 233 . 93 GLY HA3 H 4.08 0.02 2 234 . 94 ARG N N 125.3 0.1 1 235 . 94 ARG H H 8.80 0.02 1 236 . 94 ARG HA H 4.40 0.02 1 237 . 95 THR N N 119.1 0.1 1 238 . 95 THR H H 8.27 0.02 1 239 . 95 THR HA H 4.67 0.02 1 240 . 96 PRO HA H 3.88 0.02 1 241 . 97 LYS N N 123.1 0.1 1 242 . 97 LYS H H 8.78 0.02 1 243 . 97 LYS HA H 4.34 0.02 1 244 . 98 VAL N N 119.9 0.1 1 245 . 98 VAL H H 7.94 0.02 1 246 . 98 VAL HA H 5.18 0.02 1 247 . 99 GLU N N 123.8 0.1 1 248 . 99 GLU H H 8.97 0.02 1 249 . 99 GLU HA H 4.87 0.02 1 250 . 100 GLN N N 122.2 0.1 1 251 . 100 GLN H H 8.68 0.02 1 252 . 100 GLN HA H 5.04 0.02 1 253 . 101 LEU N N 127.1 0.1 1 254 . 101 LEU H H 9.09 0.02 1 255 . 101 LEU HA H 4.75 0.02 1 256 . 102 SER N N 118.2 0.1 1 257 . 102 SER H H 8.54 0.02 1 258 . 102 SER HA H 4.12 0.02 1 259 . 103 ASN N N 115.8 0.1 1 260 . 103 ASN H H 8.93 0.02 1 261 . 103 ASN HA H 3.96 0.02 1 262 . 104 MET N N 113.8 0.1 1 263 . 104 MET H H 7.44 0.02 1 264 . 104 MET HA H 4.93 0.02 1 265 . 105 VAL N N 121.3 0.1 1 266 . 105 VAL H H 8.67 0.02 1 267 . 105 VAL HA H 4.78 0.02 1 268 . 106 VAL N N 127.8 0.1 1 269 . 106 VAL H H 9.28 0.02 1 270 . 106 VAL HA H 4.12 0.02 1 271 . 107 LYS N N 126.2 0.1 1 272 . 107 LYS H H 8.69 0.02 1 273 . 107 LYS HA H 4.57 0.02 1 274 . 108 SER N N 110.7 0.1 1 275 . 108 SER H H 7.87 0.02 1 276 . 108 SER HA H 4.64 0.02 1 277 . 109 CYS N N 120.0 0.1 1 278 . 109 CYS H H 8.69 0.02 1 279 . 109 CYS HA H 5.26 0.02 1 280 . 110 LYS N N 119.7 0.1 1 281 . 110 LYS H H 9.74 0.02 1 282 . 110 LYS HA H 4.66 0.02 1 283 . 111 CYS HA H 5.19 0.02 1 284 . 112 SER N N 121.9 0.1 1 285 . 112 SER H H 9.18 0.02 1 286 . 112 SER HA H 4.36 0.02 1 stop_ save_