data_15654 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Chemical Shift Assignments of Insulin-like Growth Factor-I (IGF-I) ; _BMRB_accession_number 15654 _BMRB_flat_file_name bmr15654.str _Entry_type original _Submission_date 2008-02-08 _Accession_date 2008-02-08 _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 Kuang Zhihe . . 2 Yao Shenggen . . 3 McNeil Kerrie A. . 4 Forbes Briony E. . 5 Wallace John C. . 6 Norton Ray S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 247 "13C chemical shifts" 192 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-01 update BMRB 'complete entry citation' 2009-02-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insulin-like growth factor-I (IGF-I): Solution properties and NMR chemical shift assignments near physiological pH.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19056307 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuang Zhihe . . 2 Yao Shenggen . . 3 McNeil Kerrie A. . 4 Forbes Briony E. . 5 Wallace John C. . 6 Norton Raymond S. . stop_ _Journal_abbreviation 'Growth Horm. IGF Res.' _Journal_volume 19 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 226 _Page_last 231 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Insulin-like growth factor-I (IGF-I)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Insulin-like growth factor-I (IGF-I)' $Insulin-like_growth_factor-I_(IGF-I) 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_Insulin-like_growth_factor-I_(IGF-I) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Insulin-like_growth_factor-I_(IGF-I) _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GPETLCGAELVDALQFVCGD RGFYFNKPTGYGSSSRRAPQ TGIVDECCFRSCDLRRLEMY CAPLKPAKSA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLU 4 THR 5 LEU 6 CYS 7 GLY 8 ALA 9 GLU 10 LEU 11 VAL 12 ASP 13 ALA 14 LEU 15 GLN 16 PHE 17 VAL 18 CYS 19 GLY 20 ASP 21 ARG 22 GLY 23 PHE 24 TYR 25 PHE 26 ASN 27 LYS 28 PRO 29 THR 30 GLY 31 TYR 32 GLY 33 SER 34 SER 35 SER 36 ARG 37 ARG 38 ALA 39 PRO 40 GLN 41 THR 42 GLY 43 ILE 44 VAL 45 ASP 46 GLU 47 CYS 48 CYS 49 PHE 50 ARG 51 SER 52 CYS 53 ASP 54 LEU 55 ARG 56 ARG 57 LEU 58 GLU 59 MET 60 TYR 61 CYS 62 ALA 63 PRO 64 LEU 65 LYS 66 PRO 67 ALA 68 LYS 69 SER 70 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2498 "insulin-like growth factor-I" 100.00 70 100.00 100.00 1.03e-42 BMRB 4069 "Long-[Arg-3]-Insulin-Like Growth Factor-I" 100.00 83 98.57 98.57 4.53e-42 BMRB 4204 "Insulin-like growth factor-I (Somatomedin C)" 100.00 70 100.00 100.00 1.03e-42 BMRB 4278 IGF-I 100.00 83 98.57 98.57 7.15e-42 BMRB 4494 IGF-I 100.00 83 98.57 98.57 4.53e-42 PDB 1BQT "Three-Dimensional Structure Of Human Insulin-Like Growth Factor-I (Igf-I) Determined By 1h-Nmr And Distance Geometry, 6 Structu" 100.00 70 100.00 100.00 1.03e-42 PDB 1GZR "Human Insulin-Like Growth Factor; Esrf Data" 100.00 70 100.00 100.00 1.03e-42 PDB 1GZY "Human Insulin-Like Growth Factor; In-House Data" 100.00 70 100.00 100.00 1.03e-42 PDB 1GZZ "Human Insulin-Like Growth Factor; Hamburg Data" 100.00 70 100.00 100.00 1.03e-42 PDB 1H02 "Human Insulin-Like Growth Factor; Srs Daresbury Data" 100.00 70 100.00 100.00 1.03e-42 PDB 1H59 "Complex Of Igfbp-5 With Igf-I" 100.00 70 100.00 100.00 1.03e-42 PDB 1IMX "1.8 Angstrom Crystal Structure Of Igf-1" 100.00 70 100.00 100.00 1.03e-42 PDB 1PMX "Insulin-Like Growth Factor-I Bound To A Phage-Derived Peptide" 100.00 70 100.00 100.00 1.03e-42 PDB 1WQJ "Structural Basis For The Regulation Of Insulin-Like Growth Factors (Igfs) By Igf Binding Proteins (Igfbps)" 100.00 70 100.00 100.00 1.03e-42 PDB 2DSP "Structural Basis For The Inhibition Of Insulin-Like Growth Factors By Igf Binding Proteins" 100.00 70 100.00 100.00 1.03e-42 PDB 2DSQ "Structural Basis For The Inhibition Of Insulin-Like Growth Factors By Igf Binding Proteins" 100.00 70 100.00 100.00 1.03e-42 PDB 2DSR "Structural Basis For The Inhibition Of Insulin-Like Growth Factors By Igf Binding Proteins" 100.00 70 100.00 100.00 1.03e-42 PDB 2GF1 "Solution Structure Of Human Insulin-Like Growth Factor 1: A Nuclear Magnetic Resonance And Restrained Molecular Dynamics Study" 100.00 70 100.00 100.00 1.03e-42 PDB 3GF1 "Solution Structure Of Human Insulin-Like Growth Factor 1: A Nuclear Magnetic Resonance And Restrained Molecular Dynamics Study" 100.00 70 100.00 100.00 1.03e-42 PDB 3LRI "Solution Structure And Backbone Dynamics Of Long-[arg(3) ]insulin-Like Growth Factor-I" 100.00 83 97.14 97.14 2.10e-40 PDB 4XSS "Insulin-like Growth Factor I In Complex With Site 1 Of A Hybrid Insulin Receptor / Type 1 Insulin-like Growth Factor Receptor" 100.00 70 100.00 100.00 1.03e-42 DBJ BAA01200 "Met-somatomedin C polypeptide [synthetic construct]" 100.00 71 100.00 100.00 8.76e-43 DBJ BAA01976 "prepro IGF-I [Capra hircus]" 100.00 154 98.57 98.57 1.33e-42 DBJ BAA07897 "insulin-like growth factor I precursor [Suncus murinus]" 100.00 81 98.57 100.00 1.25e-42 DBJ BAB77524 "insulin-like growth factor-I [Capra hircus]" 100.00 159 98.57 98.57 1.10e-42 DBJ BAD92421 "insulin-like growth factor 1 (somatomedin C); insulin-like growth factor 1 (somatomedia C) variant [Homo sapiens]" 100.00 184 100.00 100.00 5.89e-43 EMBL CAA24998 "insulin-like growth factor 1A precursor [Homo sapiens]" 100.00 153 100.00 100.00 2.34e-43 EMBL CAA27153 "unnamed protein product [Homo sapiens]" 62.86 60 100.00 100.00 1.94e-22 EMBL CAA28759 "unnamed protein product [synthetic construct]" 100.00 137 100.00 100.00 3.61e-43 EMBL CAA33746 "prepro-insulin-like growth factor I [Bos taurus]" 100.00 153 100.00 100.00 3.68e-43 EMBL CAA35098 "insuline-like growth factor-I (2) [Ovis aries]" 100.00 138 98.57 98.57 8.77e-43 GB AAA31043 "insulin-like growth factor I precursor [Sus scrofa]" 100.00 130 100.00 100.00 5.78e-44 GB AAA31544 "insulin-like growth factor I, partial [Ovis aries]" 92.86 81 96.92 96.92 9.24e-38 GB AAA31545 "insulin-like growth factor I precursor [Ovis aries]" 100.00 130 98.57 98.57 9.62e-43 GB AAA31546 "insulin-like growth factor I precursor A [Ovis aries]" 100.00 154 98.57 98.57 3.53e-42 GB AAA31547 "insulin-like growth factor I precursor A' [Ovis aries]" 100.00 130 98.57 98.57 9.62e-43 PIR S22878 "insulin-like growth factor I precursor, splice form 2 - sheep" 100.00 138 98.57 98.57 8.77e-43 PRF 0912651A "somatomedin C" 100.00 70 100.00 100.00 1.03e-42 PRF 1001199A "insulin-like growth factor I precursor" 100.00 156 100.00 100.00 2.21e-43 PRF 1203258A "insulin-like growth factor I" 100.00 130 100.00 100.00 5.91e-44 PRF 1707201A "insulin-like growth factor 1" 100.00 70 97.14 97.14 4.73e-41 PRF 2001274A "insulin-like growth factor I" 100.00 70 97.14 98.57 1.01e-41 REF NP_000609 "insulin-like growth factor I isoform 4 preproprotein [Homo sapiens]" 100.00 153 100.00 100.00 2.34e-43 REF NP_001009774 "insulin-like growth factor I precursor [Ovis aries]" 100.00 154 98.57 98.57 3.53e-42 REF NP_001071296 "insulin-like growth factor I preproprotein [Bos taurus]" 100.00 154 100.00 100.00 3.75e-43 REF NP_001075495 "insulin-like growth factor I precursor [Oryctolagus cuniculus]" 100.00 143 98.57 100.00 2.58e-43 REF NP_001075967 "insulin-like growth factor I precursor [Equus caballus]" 100.00 153 100.00 100.00 2.39e-43 SP P05019 "RecName: Full=Insulin-like growth factor I; Short=IGF-I; AltName: Full=Mechano growth factor; Short=MGF; AltName: Full=Somatome" 100.00 195 100.00 100.00 8.71e-43 SP P07455 "RecName: Full=Insulin-like growth factor I; Short=IGF-I; AltName: Full=Somatomedin; Flags: Precursor" 100.00 154 100.00 100.00 3.75e-43 SP P10763 "RecName: Full=Insulin-like growth factor I; Short=IGF-I; AltName: Full=Somatomedin; Flags: Precursor" 100.00 154 98.57 98.57 3.53e-42 SP P16545 "RecName: Full=Insulin-like growth factor I; Short=IGF-I; AltName: Full=Somatomedin; Flags: Precursor" 100.00 153 100.00 100.00 2.41e-43 SP P17647 "RecName: Full=Insulin-like growth factor I; Short=IGF-I; AltName: Full=Somatomedin; Flags: Precursor" 100.00 130 100.00 100.00 6.81e-44 TPG DAA29731 "TPA: insulin-like growth factor I precursor [Bos taurus]" 100.00 154 100.00 100.00 3.75e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Insulin-like_growth_factor-I_(IGF-I) 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 $Insulin-like_growth_factor-I_(IGF-I) 'recombinant technology' . Escherichia coli . pGH(1-11)-VN-IGF-I 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 $Insulin-like_growth_factor-I_(IGF-I) 0.7 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' 'sodium acetate' 10 mM 'natural abundance' 'sodium azide' 0.02% w/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'equipped with a cryoprobe' 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CNH-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 pH 6.0 . pH pressure 1 . atm temperature 310 . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $TOPSPIN $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D CNH-NOESY' '3D HBHA(CO)NH' 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 'Insulin-like growth factor-I (IGF-I)' _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 2 2 PRO HA H 4.40 0.02 1 2 2 2 PRO HB2 H 2.21 0.02 2 3 2 2 PRO HB3 H 1.93 0.02 2 4 2 2 PRO C C 176.5 0.5 1 5 2 2 PRO CA C 63.4 0.5 1 6 2 2 PRO CB C 31.8 0.5 1 7 3 3 GLU H H 8.80 0.02 1 8 3 3 GLU HA H 4.35 0.02 1 9 3 3 GLU HB2 H 2.06 0.02 2 10 3 3 GLU HB3 H 1.91 0.02 2 11 3 3 GLU C C 176.3 0.5 1 12 3 3 GLU CA C 56.9 0.5 1 13 3 3 GLU CB C 29.9 0.5 1 14 3 3 GLU N N 120.5 0.5 1 15 4 4 THR H H 7.87 0.02 1 16 4 4 THR HA H 4.45 0.02 1 17 4 4 THR HB H 4.22 0.02 1 18 4 4 THR C C 174.0 0.5 1 19 4 4 THR CA C 61.4 0.5 1 20 4 4 THR CB C 70.3 0.5 1 21 4 4 THR N N 113.4 0.5 1 22 5 5 LEU H H 8.18 0.02 1 23 5 5 LEU HA H 4.41 0.02 1 24 5 5 LEU HB2 H 1.57 0.02 2 25 5 5 LEU HB3 H 1.18 0.02 2 26 5 5 LEU C C 174.9 0.5 1 27 5 5 LEU CA C 54.8 0.5 1 28 5 5 LEU CB C 44.4 0.5 1 29 5 5 LEU N N 123.9 0.5 1 30 6 6 CYS H H 8.34 0.02 1 31 6 6 CYS HA H 4.65 0.02 1 32 6 6 CYS HB2 H 2.99 0.02 1 33 6 6 CYS HB3 H 2.99 0.02 1 34 6 6 CYS C C 174.9 0.5 1 35 6 6 CYS CA C 54.8 0.5 1 36 6 6 CYS CB C 45.1 0.5 1 37 6 6 CYS N N 118.1 0.5 1 38 7 7 GLY H H 8.57 0.02 1 39 7 7 GLY HA2 H 3.88 0.02 2 40 7 7 GLY HA3 H 3.75 0.02 2 41 7 7 GLY C C 174.9 0.5 1 42 7 7 GLY CA C 46.5 0.5 1 43 7 7 GLY N N 110.5 0.5 1 44 8 8 ALA H H 8.58 0.02 1 45 8 8 ALA HA H 3.99 0.02 1 46 8 8 ALA HB H 1.39 0.02 1 47 8 8 ALA C C 178.9 0.5 1 48 8 8 ALA CA C 54.5 0.5 1 49 8 8 ALA CB C 18.4 0.5 1 50 8 8 ALA N N 126.8 0.5 1 51 9 9 GLU H H 8.35 0.02 1 52 9 9 GLU HA H 4.08 0.02 1 53 9 9 GLU HB2 H 2.07 0.02 1 54 9 9 GLU HB3 H 2.07 0.02 1 55 9 9 GLU C C 179.0 0.5 1 56 9 9 GLU CA C 59.0 0.5 1 57 9 9 GLU CB C 29.0 0.5 1 58 9 9 GLU N N 116.5 0.5 1 59 10 10 LEU H H 7.35 0.02 1 60 10 10 LEU HA H 3.95 0.02 1 61 10 10 LEU HB2 H 1.71 0.02 2 62 10 10 LEU HB3 H 1.24 0.02 2 63 10 10 LEU C C 177.4 0.5 1 64 10 10 LEU CA C 57.4 0.5 1 65 10 10 LEU CB C 40.8 0.5 1 66 10 10 LEU N N 121.4 0.5 1 67 11 11 VAL H H 7.38 0.02 1 68 11 11 VAL HA H 3.28 0.02 1 69 11 11 VAL HB H 2.07 0.02 1 70 11 11 VAL C C 177.5 0.5 1 71 11 11 VAL CA C 66.7 0.5 1 72 11 11 VAL CB C 29.4 0.5 1 73 11 11 VAL N N 117.6 0.5 1 74 12 12 ASP H H 7.90 0.02 1 75 12 12 ASP HA H 4.32 0.02 1 76 12 12 ASP HB2 H 2.60 0.02 1 77 12 12 ASP HB3 H 2.60 0.02 1 78 12 12 ASP C C 178.7 0.5 1 79 12 12 ASP CA C 57.2 0.5 1 80 12 12 ASP CB C 40.4 0.5 1 81 12 12 ASP N N 118.8 0.5 1 82 13 13 ALA H H 7.64 0.02 1 83 13 13 ALA HA H 4.13 0.02 1 84 13 13 ALA HB H 1.36 0.02 1 85 13 13 ALA C C 179.6 0.5 1 86 13 13 ALA CA C 55.0 0.5 1 87 13 13 ALA CB C 18.4 0.5 1 88 13 13 ALA N N 122.5 0.5 1 89 14 14 LEU H H 8.14 0.02 1 90 14 14 LEU HA H 3.74 0.02 1 91 14 14 LEU HB2 H 1.13 0.02 2 92 14 14 LEU HB3 H 0.47 0.02 2 93 14 14 LEU C C 178.7 0.5 1 94 14 14 LEU CA C 57.6 0.5 1 95 14 14 LEU CB C 40.8 0.5 1 96 14 14 LEU N N 118.5 0.5 1 97 15 15 GLN H H 8.13 0.02 1 98 15 15 GLN HA H 4.10 0.02 1 99 15 15 GLN HB2 H 2.20 0.02 2 100 15 15 GLN HB3 H 2.10 0.02 2 101 15 15 GLN C C 178.8 0.5 1 102 15 15 GLN CA C 58.8 0.5 1 103 15 15 GLN CB C 28.1 0.5 1 104 15 15 GLN N N 118.5 0.5 1 105 16 16 PHE H H 7.73 0.02 1 106 16 16 PHE HA H 4.35 0.02 1 107 16 16 PHE HB2 H 3.23 0.02 1 108 16 16 PHE HB3 H 3.23 0.02 1 109 16 16 PHE C C 177.5 0.5 1 110 16 16 PHE CA C 60.4 0.5 1 111 16 16 PHE CB C 39.1 0.5 1 112 16 16 PHE N N 119.0 0.5 1 113 17 17 VAL H H 8.37 0.02 1 114 17 17 VAL HA H 3.58 0.02 1 115 17 17 VAL HB H 1.99 0.02 1 116 17 17 VAL C C 177.8 0.5 1 117 17 17 VAL CA C 65.6 0.5 1 118 17 17 VAL CB C 32.5 0.5 1 119 17 17 VAL N N 118.1 0.5 1 120 18 18 CYS H H 8.59 0.02 1 121 18 18 CYS HA H 4.74 0.02 1 122 18 18 CYS HB2 H 3.24 0.02 2 123 18 18 CYS HB3 H 2.84 0.02 2 124 18 18 CYS C C 177.1 0.5 1 125 18 18 CYS CA C 53.9 0.5 1 126 18 18 CYS CB C 36.6 0.5 1 127 18 18 CYS N N 115.3 0.5 1 128 19 19 GLY H H 7.79 0.02 1 129 19 19 GLY HA2 H 3.92 0.02 1 130 19 19 GLY HA3 H 3.92 0.02 1 131 19 19 GLY C C 175.3 0.5 1 132 19 19 GLY CA C 46.9 0.5 1 133 19 19 GLY N N 109.3 0.5 1 134 20 20 ASP H H 8.73 0.02 1 135 20 20 ASP HA H 4.44 0.02 1 136 20 20 ASP HB2 H 2.69 0.02 1 137 20 20 ASP HB3 H 2.69 0.02 1 138 20 20 ASP C C 177.1 0.5 1 139 20 20 ASP CA C 55.2 0.5 1 140 20 20 ASP CB C 40.4 0.5 1 141 20 20 ASP N N 124.4 0.5 1 142 21 21 ARG H H 8.02 0.02 1 143 21 21 ARG HA H 4.08 0.02 1 144 21 21 ARG HB2 H 2.00 0.02 1 145 21 21 ARG HB3 H 2.00 0.02 1 146 21 21 ARG C C 177.6 0.5 1 147 21 21 ARG CA C 57.8 0.5 1 148 21 21 ARG CB C 30.8 0.5 1 149 21 21 ARG N N 118.0 0.5 1 150 22 22 GLY H H 7.32 0.02 1 151 22 22 GLY HA2 H 3.99 0.02 2 152 22 22 GLY HA3 H 3.71 0.02 2 153 22 22 GLY C C 172.3 0.5 1 154 22 22 GLY CA C 44.4 0.5 1 155 22 22 GLY N N 103.3 0.5 1 156 23 23 PHE H H 7.54 0.02 1 157 23 23 PHE HA H 5.11 0.02 1 158 23 23 PHE HB2 H 3.18 0.02 2 159 23 23 PHE HB3 H 2.77 0.02 2 160 23 23 PHE C C 173.9 0.5 1 161 23 23 PHE CA C 56.0 0.5 1 162 23 23 PHE CB C 41.8 0.5 1 163 23 23 PHE N N 113.9 0.5 1 164 24 24 TYR H H 8.56 0.02 1 165 24 24 TYR HA H 4.69 0.02 1 166 24 24 TYR HB2 H 3.09 0.02 2 167 24 24 TYR HB3 H 2.91 0.02 2 168 24 24 TYR C C 174.4 0.5 1 169 24 24 TYR CA C 56.7 0.5 1 170 24 24 TYR CB C 40.1 0.5 1 171 24 24 TYR N N 119.2 0.5 1 172 25 25 PHE H H 8.29 0.02 1 173 25 25 PHE HA H 4.67 0.02 1 174 25 25 PHE HB2 H 3.10 0.02 2 175 25 25 PHE HB3 H 2.93 0.02 2 176 25 25 PHE C C 174.9 0.5 1 177 25 25 PHE CA C 57.7 0.5 1 178 25 25 PHE CB C 40.1 0.5 1 179 25 25 PHE N N 119.9 0.5 1 180 26 26 ASN H H 8.07 0.02 1 181 26 26 ASN HA H 4.80 0.02 1 182 26 26 ASN HB2 H 2.67 0.02 1 183 26 26 ASN HB3 H 2.67 0.02 1 184 26 26 ASN C C 174.0 0.5 1 185 26 26 ASN CA C 52.6 0.5 1 186 26 26 ASN CB C 39.6 0.5 1 187 26 26 ASN N N 119.2 0.5 1 188 27 27 LYS H H 8.18 0.02 1 189 27 27 LYS HA H 4.16 0.02 1 190 27 27 LYS HB2 H 1.51 0.02 1 191 27 27 LYS HB3 H 1.51 0.02 1 192 27 27 LYS CA C 54.3 0.5 1 193 27 27 LYS N N 121.9 0.5 1 194 28 28 PRO HA H 4.44 0.02 1 195 28 28 PRO HB2 H 2.17 0.02 2 196 28 28 PRO HB3 H 1.87 0.02 2 197 28 28 PRO C C 177.0 0.5 1 198 28 28 PRO CA C 63.2 0.5 1 199 28 28 PRO CB C 31.8 0.5 1 200 29 29 THR H H 8.12 0.02 1 201 29 29 THR HA H 4.26 0.02 1 202 29 29 THR HB H 4.18 0.02 1 203 29 29 THR C C 175.0 0.5 1 204 29 29 THR CA C 61.9 0.5 1 205 29 29 THR CB C 69.9 0.5 1 206 29 29 THR N N 113.5 0.5 1 207 30 30 GLY H H 8.23 0.02 1 208 30 30 GLY HA2 H 3.88 0.02 1 209 30 30 GLY HA3 H 3.88 0.02 1 210 30 30 GLY C C 173.8 0.5 1 211 30 30 GLY CA C 45.2 0.5 1 212 30 30 GLY N N 110.2 0.5 1 213 31 31 TYR H H 8.05 0.02 1 214 31 31 TYR HA H 4.53 0.02 1 215 31 31 TYR HB2 H 2.96 0.02 1 216 31 31 TYR HB3 H 2.96 0.02 1 217 31 31 TYR C C 176.4 0.5 1 218 31 31 TYR CA C 58.2 0.5 1 219 31 31 TYR CB C 38.7 0.5 1 220 31 31 TYR N N 119.9 0.5 1 221 32 32 GLY H H 8.34 0.02 1 222 32 32 GLY HA2 H 3.89 0.02 1 223 32 32 GLY HA3 H 3.89 0.02 1 224 32 32 GLY C C 174.3 0.5 1 225 32 32 GLY CA C 45.3 0.5 1 226 32 32 GLY N N 110.8 0.5 1 227 33 33 SER H H 8.14 0.02 1 228 33 33 SER HA H 4.44 0.02 1 229 33 33 SER HB2 H 3.88 0.02 1 230 33 33 SER HB3 H 3.88 0.02 1 231 33 33 SER CA C 58.5 0.5 1 232 33 33 SER N N 115.5 0.5 1 233 35 35 SER HA H 4.40 0.02 1 234 35 35 SER HB2 H 3.83 0.02 1 235 35 35 SER HB3 H 3.83 0.02 1 236 35 35 SER C C 174.4 0.5 1 237 35 35 SER CA C 58.6 0.5 1 238 35 35 SER CB C 63.8 0.5 1 239 36 36 ARG H H 8.10 0.02 1 240 36 36 ARG HA H 4.31 0.02 1 241 36 36 ARG HB2 H 1.82 0.02 2 242 36 36 ARG HB3 H 1.74 0.02 2 243 36 36 ARG C C 175.8 0.5 1 244 36 36 ARG CA C 56.1 0.5 1 245 36 36 ARG CB C 30.4 0.5 1 246 36 36 ARG N N 121.9 0.5 1 247 37 37 ARG H H 8.13 0.02 1 248 37 37 ARG HA H 4.29 0.02 1 249 37 37 ARG HB2 H 1.77 0.02 2 250 37 37 ARG HB3 H 1.66 0.02 2 251 37 37 ARG C C 175.3 0.5 1 252 37 37 ARG CA C 55.7 0.5 1 253 37 37 ARG CB C 30.6 0.5 1 254 37 37 ARG N N 121.2 0.5 1 255 38 38 ALA H H 8.12 0.02 1 256 38 38 ALA HA H 4.53 0.02 1 257 38 38 ALA HB H 1.28 0.02 1 258 38 38 ALA C C 175.3 0.5 1 259 38 38 ALA CA C 50.4 0.5 1 260 38 38 ALA CB C 18.2 0.5 1 261 38 38 ALA N N 125.8 0.5 1 262 39 39 PRO HA H 4.38 0.02 1 263 39 39 PRO HB2 H 2.21 0.02 2 264 39 39 PRO HB3 H 1.86 0.02 2 265 39 39 PRO C C 176.8 0.5 1 266 39 39 PRO CA C 63.3 0.5 1 267 39 39 PRO CB C 31.7 0.5 1 268 40 40 GLN H H 8.41 0.02 1 269 40 40 GLN HA H 4.36 0.02 1 270 40 40 GLN HB2 H 2.12 0.02 2 271 40 40 GLN HB3 H 1.96 0.02 2 272 40 40 GLN C C 175.9 0.5 1 273 40 40 GLN CA C 55.9 0.5 1 274 40 40 GLN CB C 29.3 0.5 1 275 40 40 GLN N N 119.6 0.5 1 276 41 41 THR H H 8.05 0.02 1 277 41 41 THR HA H 4.37 0.02 1 278 41 41 THR HB H 4.22 0.02 1 279 41 41 THR C C 174.9 0.5 1 280 41 41 THR CA C 61.8 0.5 1 281 41 41 THR CB C 70.0 0.5 1 282 41 41 THR N N 113.7 0.5 1 283 42 42 GLY H H 8.54 0.02 1 284 42 42 GLY HA2 H 4.09 0.02 1 285 42 42 GLY HA3 H 4.09 0.02 1 286 42 42 GLY C C 174.5 0.5 1 287 42 42 GLY CA C 45.6 0.5 1 288 42 42 GLY N N 111.1 0.5 1 289 43 43 ILE H H 7.84 0.02 1 290 43 43 ILE HA H 3.92 0.02 1 291 43 43 ILE HB H 1.34 0.02 1 292 43 43 ILE C C 176.2 0.5 1 293 43 43 ILE CA C 62.2 0.5 1 294 43 43 ILE CB C 37.8 0.5 1 295 43 43 ILE N N 120.3 0.5 1 296 44 44 VAL H H 7.90 0.02 1 297 44 44 VAL HA H 3.66 0.02 1 298 44 44 VAL HB H 1.94 0.02 1 299 44 44 VAL C C 177.0 0.5 1 300 44 44 VAL CA C 64.6 0.5 1 301 44 44 VAL CB C 31.5 0.5 1 302 44 44 VAL N N 121.8 0.5 1 303 45 45 ASP H H 7.80 0.02 1 304 45 45 ASP HA H 4.39 0.02 1 305 45 45 ASP HB2 H 2.63 0.02 1 306 45 45 ASP HB3 H 2.63 0.02 1 307 45 45 ASP C C 177.2 0.5 1 308 45 45 ASP CA C 56.2 0.5 1 309 45 45 ASP CB C 41.3 0.5 1 310 45 45 ASP N N 121.1 0.5 1 311 46 46 GLU H H 7.96 0.02 1 312 46 46 GLU HA H 4.04 0.02 1 313 46 46 GLU HB2 H 2.03 0.02 1 314 46 46 GLU HB3 H 2.03 0.02 1 315 46 46 GLU C C 177.4 0.5 1 316 46 46 GLU CA C 59.0 0.5 1 317 46 46 GLU CB C 30.3 0.5 1 318 46 46 GLU N N 118.1 0.5 1 319 47 47 CYS H H 8.23 0.02 1 320 47 47 CYS HA H 4.79 0.02 1 321 47 47 CYS HB2 H 3.24 0.02 2 322 47 47 CYS HB3 H 2.98 0.02 2 323 47 47 CYS C C 174.5 0.5 1 324 47 47 CYS CA C 56.9 0.5 1 325 47 47 CYS CB C 42.8 0.5 1 326 47 47 CYS N N 113.5 0.5 1 327 48 48 CYS H H 7.94 0.02 1 328 48 48 CYS HA H 4.51 0.02 1 329 48 48 CYS HB2 H 3.23 0.02 2 330 48 48 CYS HB3 H 2.70 0.02 2 331 48 48 CYS C C 174.7 0.5 1 332 48 48 CYS CA C 56.9 0.5 1 333 48 48 CYS CB C 40.9 0.5 1 334 48 48 CYS N N 116.4 0.5 1 335 49 49 PHE H H 7.87 0.02 1 336 49 49 PHE HA H 4.65 0.02 1 337 49 49 PHE HB2 H 3.32 0.02 2 338 49 49 PHE HB3 H 3.03 0.02 2 339 49 49 PHE C C 175.5 0.5 1 340 49 49 PHE CA C 57.8 0.5 1 341 49 49 PHE CB C 39.1 0.5 1 342 49 49 PHE N N 116.3 0.5 1 343 50 50 ARG H H 7.75 0.02 1 344 50 50 ARG HA H 4.45 0.02 1 345 50 50 ARG HB2 H 1.85 0.02 1 346 50 50 ARG HB3 H 1.85 0.02 1 347 50 50 ARG C C 173.8 0.5 1 348 50 50 ARG CA C 55.2 0.5 1 349 50 50 ARG CB C 31.7 0.5 1 350 50 50 ARG N N 118.4 0.5 1 351 51 51 SER H H 7.87 0.02 1 352 51 51 SER HA H 4.45 0.02 1 353 51 51 SER HB2 H 3.77 0.02 1 354 51 51 SER HB3 H 3.77 0.02 1 355 51 51 SER C C 174.1 0.5 1 356 51 51 SER CA C 58.4 0.5 1 357 51 51 SER CB C 63.8 0.5 1 358 51 51 SER N N 112.5 0.5 1 359 52 52 CYS H H 8.89 0.02 1 360 52 52 CYS HA H 4.81 0.02 1 361 52 52 CYS HB2 H 3.27 0.02 2 362 52 52 CYS HB3 H 3.15 0.02 2 363 52 52 CYS C C 172.4 0.5 1 364 52 52 CYS CA C 53.2 0.5 1 365 52 52 CYS CB C 43.9 0.5 1 366 52 52 CYS N N 121.9 0.5 1 367 53 53 ASP H H 8.20 0.02 1 368 53 53 ASP HA H 4.63 0.02 1 369 53 53 ASP HB2 H 2.75 0.02 1 370 53 53 ASP HB3 H 2.75 0.02 1 371 53 53 ASP C C 176.3 0.5 1 372 53 53 ASP CA C 52.9 0.5 1 373 53 53 ASP CB C 41.8 0.5 1 374 53 53 ASP N N 122.0 0.5 1 375 54 54 LEU H H 8.39 0.02 1 376 54 54 LEU HA H 3.96 0.02 1 377 54 54 LEU HB2 H 1.73 0.02 2 378 54 54 LEU HB3 H 1.56 0.02 2 379 54 54 LEU C C 178.8 0.5 1 380 54 54 LEU CA C 58.0 0.5 1 381 54 54 LEU CB C 41.5 0.5 1 382 54 54 LEU N N 123.1 0.5 1 383 55 55 ARG H H 8.11 0.02 1 384 55 55 ARG HA H 4.08 0.02 1 385 55 55 ARG HB2 H 1.85 0.02 1 386 55 55 ARG HB3 H 1.85 0.02 1 387 55 55 ARG C C 179.1 0.5 1 388 55 55 ARG CA C 58.6 0.5 1 389 55 55 ARG CB C 29.3 0.5 1 390 55 55 ARG N N 116.8 0.5 1 391 56 56 ARG H H 7.89 0.02 1 392 56 56 ARG HA H 4.18 0.02 1 393 56 56 ARG HB2 H 1.98 0.02 1 394 56 56 ARG HB3 H 1.98 0.02 1 395 56 56 ARG C C 178.3 0.5 1 396 56 56 ARG CA C 57.4 0.5 1 397 56 56 ARG CB C 29.5 0.5 1 398 56 56 ARG N N 118.9 0.5 1 399 57 57 LEU H H 7.77 0.02 1 400 57 57 LEU HA H 4.11 0.02 1 401 57 57 LEU HB2 H 1.92 0.02 2 402 57 57 LEU HB3 H 1.48 0.02 2 403 57 57 LEU C C 177.8 0.5 1 404 57 57 LEU CA C 57.6 0.5 1 405 57 57 LEU CB C 41.7 0.5 1 406 57 57 LEU N N 117.9 0.5 1 407 58 58 GLU H H 7.72 0.02 1 408 58 58 GLU HA H 4.21 0.02 1 409 58 58 GLU HB2 H 2.00 0.02 1 410 58 58 GLU HB3 H 2.00 0.02 1 411 58 58 GLU C C 178.6 0.5 1 412 58 58 GLU CA C 58.2 0.5 1 413 58 58 GLU CB C 29.1 0.5 1 414 58 58 GLU N N 115.8 0.5 1 415 59 59 MET H H 7.51 0.02 1 416 59 59 MET HA H 4.18 0.02 1 417 59 59 MET HB2 H 2.03 0.02 2 418 59 59 MET HB3 H 1.89 0.02 2 419 59 59 MET C C 176.6 0.5 1 420 59 59 MET CA C 57.4 0.5 1 421 59 59 MET CB C 31.6 0.5 1 422 59 59 MET N N 116.4 0.5 1 423 60 60 TYR H H 7.94 0.02 1 424 60 60 TYR HA H 4.47 0.02 1 425 60 60 TYR HB2 H 3.50 0.02 2 426 60 60 TYR HB3 H 2.87 0.02 2 427 60 60 TYR C C 175.5 0.5 1 428 60 60 TYR CA C 59.1 0.5 1 429 60 60 TYR CB C 38.0 0.5 1 430 60 60 TYR N N 117.2 0.5 1 431 61 61 CYS H H 7.44 0.02 1 432 61 61 CYS HA H 5.07 0.02 1 433 61 61 CYS HB2 H 3.14 0.02 2 434 61 61 CYS HB3 H 2.74 0.02 2 435 61 61 CYS C C 175.2 0.5 1 436 61 61 CYS CA C 53.0 0.5 1 437 61 61 CYS CB C 35.4 0.5 1 438 61 61 CYS N N 115.8 0.5 1 439 62 62 ALA H H 8.21 0.02 1 440 62 62 ALA HA H 4.32 0.02 1 441 62 62 ALA HB H 1.18 0.02 1 442 62 62 ALA C C 174.7 0.5 1 443 62 62 ALA CA C 51.0 0.5 1 444 62 62 ALA CB C 17.2 0.5 1 445 62 62 ALA N N 126.6 0.5 1 446 63 63 PRO HA H 4.37 0.02 1 447 63 63 PRO HB2 H 2.24 0.02 2 448 63 63 PRO HB3 H 1.81 0.02 2 449 63 63 PRO C C 176.6 0.5 1 450 63 63 PRO CA C 62.9 0.5 1 451 63 63 PRO CB C 31.9 0.5 1 452 64 64 LEU H H 8.19 0.02 1 453 64 64 LEU HA H 4.19 0.02 1 454 64 64 LEU HB2 H 1.51 0.02 1 455 64 64 LEU HB3 H 1.51 0.02 1 456 64 64 LEU C C 176.9 0.5 1 457 64 64 LEU CA C 55.3 0.5 1 458 64 64 LEU CB C 42.8 0.5 1 459 64 64 LEU N N 121.9 0.5 1 460 65 65 LYS H H 8.27 0.02 1 461 65 65 LYS HA H 4.55 0.02 1 462 65 65 LYS HB2 H 1.69 0.02 1 463 65 65 LYS HB3 H 1.69 0.02 1 464 65 65 LYS C C 174.2 0.5 1 465 65 65 LYS CA C 53.9 0.5 1 466 65 65 LYS N N 123.5 0.5 1 467 66 66 PRO HA H 4.35 0.02 1 468 66 66 PRO HB2 H 2.25 0.02 2 469 66 66 PRO HB3 H 1.86 0.02 2 470 66 66 PRO C C 176.5 0.5 1 471 66 66 PRO CA C 62.9 0.5 1 472 66 66 PRO CB C 31.9 0.5 1 473 67 67 ALA H H 8.29 0.02 1 474 67 67 ALA HA H 4.26 0.02 1 475 67 67 ALA HB H 1.36 0.02 1 476 67 67 ALA C C 177.6 0.5 1 477 67 67 ALA CA C 52.3 0.5 1 478 67 67 ALA CB C 19.2 0.5 1 479 67 67 ALA N N 124.5 0.5 1 480 68 68 LYS H H 8.17 0.02 1 481 68 68 LYS HA H 4.33 0.02 1 482 68 68 LYS HB2 H 1.78 0.02 1 483 68 68 LYS HB3 H 1.78 0.02 1 484 68 68 LYS C C 176.3 0.5 1 485 68 68 LYS CA C 56.1 0.5 1 486 68 68 LYS CB C 33.3 0.5 1 487 68 68 LYS N N 120.1 0.5 1 488 69 69 SER H H 8.27 0.02 1 489 69 69 SER HA H 4.41 0.02 1 490 69 69 SER HB2 H 3.82 0.02 1 491 69 69 SER HB3 H 3.82 0.02 1 492 69 69 SER C C 173.1 0.5 1 493 69 69 SER CA C 58.2 0.5 1 494 69 69 SER CB C 64.1 0.5 1 495 69 69 SER N N 117.9 0.5 1 496 70 70 ALA H H 7.90 0.02 1 497 70 70 ALA HA H 4.09 0.02 1 498 70 70 ALA HB H 1.28 0.02 1 499 70 70 ALA C C 182.3 0.5 1 500 70 70 ALA CA C 53.8 0.5 1 501 70 70 ALA N N 131.1 0.5 1 stop_ save_