data_4069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Secondary Structure Determination of 15N-Labelled Human Long-[Arg-3]-Insulin-Like Growth Factor-I by Multidimensional NMR Spectroscopy ; _BMRB_accession_number 4069 _BMRB_flat_file_name bmr4069.str _Entry_type original _Submission_date 1997-10-28 _Accession_date 1997-12-22 _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 Laajoki Leanne G. . 2 'Le Breton' Eugene . . 3 Shooter Gary K. . 4 Wallace John C. . 5 Francis Geoff L. . 6 Carver John A. . 7 Keniry Max A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 471 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1998-01-09 original author 'Original release.' 2002-08-12 update BMRB 'Modify the saveframe names and others.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Laajoki, L. G., Le Breton, E., Shooter, G., Wallace, J. C., Francis, G. L., Carver, J. A., and Keniry, M. A., "Secondary Structure Determination of 15N-Labelled Human Long-[Arg-3]-Insulin-Like Growth Factor-I by Multidimensional NMR Spectroscopy," FEBS Letters, submitted (1997). ; _Citation_title ; Secondary Structure Determination of 15N-Labelled Human Long-[Arg-3]-Insulin-Like Growth Factor-I by Multidimensional NMR Spectroscopy ; _Citation_status submitted _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 Laajoki Leanne G. . 2 'Le Breton' Eugene . . 3 Shooter Gary K. . 4 Wallace John C. . 5 Francis Geoff L. . 6 Carver John A. . 7 Keniry Max A. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'Federation of European Biochemical Societies Letters' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 1997 _Details . loop_ _Keyword '1H NMR' 'growth factor' IGF-I 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_Long-(Arg-3)-IGF-I _Saveframe_category molecular_system _Mol_system_name 'Long-[Arg-3]-Insulin-Like Growth Factor-I' _Abbreviation_common Long-[Arg-3]-IGF-I _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Long-[Arg-3]-IGF-I $Long-(Arg-3)-IGF-I stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'analogue of Insulin-Like Growth Factor I' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Long-(Arg-3)-IGF-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Long-[Arg-3]-Insulin-Like Growth Factor-I' _Name_variant Long-[Arg-3] _Abbreviation_common IGF-I _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'analogue of Insulin-Like Growth Factor I' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MFPAMPLSSLFVNGPRTLCG AELVDALQFVCGDRGFYFNK PTGYGSSSRRAPQTGIVDEC CFRSCDLRRLEMYCAPLKPA KSA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 PRO 4 ALA 5 MET 6 PRO 7 LEU 8 SER 9 SER 10 LEU 11 PHE 12 VAL 13 ASN 14 GLY 15 PRO 16 ARG 17 THR 18 LEU 19 CYS 20 GLY 21 ALA 22 GLU 23 LEU 24 VAL 25 ASP 26 ALA 27 LEU 28 GLN 29 PHE 30 VAL 31 CYS 32 GLY 33 ASP 34 ARG 35 GLY 36 PHE 37 TYR 38 PHE 39 ASN 40 LYS 41 PRO 42 THR 43 GLY 44 TYR 45 GLY 46 SER 47 SER 48 SER 49 ARG 50 ARG 51 ALA 52 PRO 53 GLN 54 THR 55 GLY 56 ILE 57 VAL 58 ASP 59 GLU 60 CYS 61 CYS 62 PHE 63 ARG 64 SER 65 CYS 66 ASP 67 LEU 68 ARG 69 ARG 70 LEU 71 GLU 72 MET 73 TYR 74 CYS 75 ALA 76 PRO 77 LEU 78 LYS 79 PRO 80 ALA 81 LYS 82 SER 83 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 15654 Insulin-like_growth_factor-I_(IGF-I) 84.34 70 98.57 98.57 5.37e-42 BMRB 2498 "insulin-like growth factor-I" 84.34 70 98.57 98.57 5.37e-42 BMRB 4204 "Insulin-like growth factor-I (Somatomedin C)" 84.34 70 98.57 98.57 5.37e-42 BMRB 4278 IGF-I 100.00 83 97.59 97.59 7.36e-51 BMRB 4494 IGF-I 100.00 83 100.00 100.00 1.29e-52 PDB 1BQT "Three-Dimensional Structure Of Human Insulin-Like Growth Factor-I (Igf-I) Determined By 1h-Nmr And Distance Geometry, 6 Structu" 84.34 70 98.57 98.57 5.37e-42 PDB 1GZR "Human Insulin-Like Growth Factor; Esrf Data" 84.34 70 98.57 98.57 5.37e-42 PDB 1GZY "Human Insulin-Like Growth Factor; In-House Data" 84.34 70 98.57 98.57 5.37e-42 PDB 1GZZ "Human Insulin-Like Growth Factor; Hamburg Data" 84.34 70 98.57 98.57 5.37e-42 PDB 1H02 "Human Insulin-Like Growth Factor; Srs Daresbury Data" 84.34 70 98.57 98.57 5.37e-42 PDB 1H59 "Complex Of Igfbp-5 With Igf-I" 84.34 70 98.57 98.57 5.37e-42 PDB 1IMX "1.8 Angstrom Crystal Structure Of Igf-1" 84.34 70 98.57 98.57 5.37e-42 PDB 1PMX "Insulin-Like Growth Factor-I Bound To A Phage-Derived Peptide" 84.34 70 98.57 98.57 5.37e-42 PDB 1WQJ "Structural Basis For The Regulation Of Insulin-Like Growth Factors (Igfs) By Igf Binding Proteins (Igfbps)" 84.34 70 98.57 98.57 5.37e-42 PDB 2DSP "Structural Basis For The Inhibition Of Insulin-Like Growth Factors By Igf Binding Proteins" 84.34 70 98.57 98.57 5.37e-42 PDB 2DSQ "Structural Basis For The Inhibition Of Insulin-Like Growth Factors By Igf Binding Proteins" 84.34 70 98.57 98.57 5.37e-42 PDB 2DSR "Structural Basis For The Inhibition Of Insulin-Like Growth Factors By Igf Binding Proteins" 84.34 70 98.57 98.57 5.37e-42 PDB 2GF1 "Solution Structure Of Human Insulin-Like Growth Factor 1: A Nuclear Magnetic Resonance And Restrained Molecular Dynamics Study" 84.34 70 98.57 98.57 5.37e-42 PDB 3GF1 "Solution Structure Of Human Insulin-Like Growth Factor 1: A Nuclear Magnetic Resonance And Restrained Molecular Dynamics Study" 84.34 70 98.57 98.57 5.37e-42 PDB 3LRI "Solution Structure And Backbone Dynamics Of Long-[arg(3) ]insulin-Like Growth Factor-I" 100.00 83 98.80 98.80 4.36e-51 PDB 4XSS "Insulin-like Growth Factor I In Complex With Site 1 Of A Hybrid Insulin Receptor / Type 1 Insulin-like Growth Factor Receptor" 84.34 70 98.57 98.57 5.37e-42 DBJ BAA01200 "Met-somatomedin C polypeptide [synthetic construct]" 84.34 71 98.57 98.57 5.06e-42 DBJ BAA07897 "insulin-like growth factor I precursor [Suncus murinus]" 84.34 81 97.14 98.57 7.24e-42 EMBL CAA27153 "unnamed protein product [Homo sapiens]" 53.01 60 100.00 100.00 2.28e-22 EMBL CAA28759 "unnamed protein product [synthetic construct]" 84.34 137 98.57 98.57 2.10e-42 EMBL CAA35098 "insuline-like growth factor-I (2) [Ovis aries]" 84.34 138 97.14 97.14 4.78e-42 GB AAA31544 "insulin-like growth factor I, partial [Ovis aries]" 78.31 81 96.92 96.92 7.91e-38 GB AAA53535 "insulin-like growth factor I, partial [synthetic construct]" 84.34 70 97.14 97.14 3.89e-41 GB AAA72202 "insulin-like growth factor, partial [synthetic construct]" 84.34 70 97.14 98.57 1.98e-41 GB AAA72204 "insulin-like growth factor, partial [synthetic construct]" 84.34 70 98.57 98.57 5.37e-42 GB AAA72455 "synthetic somatomedin-C/insulin-like growth factor I [synthetic construct]" 84.34 71 97.14 97.14 3.32e-41 PIR S22878 "insulin-like growth factor I precursor, splice form 2 - sheep" 84.34 138 97.14 97.14 4.78e-42 PRF 0912651A "somatomedin C" 84.34 70 98.57 98.57 5.37e-42 PRF 1707201A "insulin-like growth factor 1" 84.34 70 97.14 97.14 4.88e-41 PRF 2001274B "insulin-like growth factor I" 84.34 70 97.14 97.14 3.89e-41 REF NP_001300784 "insulin-like growth factor I precursor [Canis lupus familiaris]" 84.34 153 98.57 98.57 3.03e-42 REF XP_004418088 "PREDICTED: insulin-like growth factor I isoform 2 [Ceratotherium simum simum]" 84.34 171 98.57 98.57 6.91e-43 REF XP_004418089 "PREDICTED: insulin-like growth factor I isoform 3 [Ceratotherium simum simum]" 84.34 159 98.57 98.57 2.52e-42 REF XP_004418090 "PREDICTED: insulin-like growth factor I isoform 4 [Ceratotherium simum simum]" 84.34 153 98.57 98.57 1.48e-42 REF XP_004418091 "PREDICTED: insulin-like growth factor I isoform 5 [Ceratotherium simum simum]" 84.34 137 98.57 98.57 3.71e-43 SP P33712 "RecName: Full=Insulin-like growth factor I; Short=IGF-I; AltName: Full=Somatomedin; Flags: Precursor" 84.34 153 98.57 98.57 3.03e-42 SP Q28933 "RecName: Full=Insulin-like growth factor I; Short=IGF-I; AltName: Full=Somatomedin; Flags: Precursor" 84.34 81 97.14 98.57 7.24e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Long-(Arg-3)-IGF-I human . . . 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 _Details $Long-(Arg-3)-IGF-I 'recombinant technology' 'E. coli' Escherichia coli JM101 plasmid p[Met1]-pGH(11)-Val-Asn-IGF-I native stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Long-(Arg-3)-IGF-I 1.0 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Long-(Arg-3)-IGF-I 1.3 mM . D2O 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA-500 _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA-600 _Field_strength 600 _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_IGF-I _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.1 . n/a temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_IGF-I _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 TSP H 1 . ppm 0.00 internal indirect . . . . TMS N 15 . ppm . . indirect . . . 0.1013291444 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_chemical_shift_assignment_IGF-I _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_IGF-I _Chem_shift_reference_set_label $chem_shift_reference_IGF-I _Mol_system_component_name Long-[Arg-3]-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 . 1 MET N N 121.9 . 1 2 . 1 MET H H 8.22 . 1 3 . 1 MET HA H 4.35 . 1 4 . 1 MET HB2 H 2.07 . 1 5 . 1 MET HB3 H 2.05 . 1 6 . 1 MET HG2 H 2.64 . 1 7 . 1 MET HG3 H 2.57 . 1 8 . 1 MET HE H 1.95 . 1 9 . 2 PHE N N 125.8 . 1 10 . 2 PHE H H 8.65 . 1 11 . 2 PHE HA H 4.75 . 1 12 . 2 PHE HB2 H 3.2 . 1 13 . 2 PHE HB3 H 2.98 . 1 14 . 2 PHE HD1 H 7.26 . 1 15 . 2 PHE HD2 H 7.26 . 1 16 . 3 PRO HA H 4.4 . 1 17 . 3 PRO HB2 H 2.29 . 1 18 . 3 PRO HB3 H 2.29 . 1 19 . 3 PRO HG2 H 2.09 . 1 20 . 3 PRO HG3 H 2.07 . 1 21 . 4 ALA N N 126.3 . 1 22 . 4 ALA H H 8.36 . 1 23 . 4 ALA HA H 4.41 . 1 24 . 4 ALA HB H 1.41 . 1 25 . 5 MET N N 121.9 . 1 26 . 5 MET H H 8.24 . 1 27 . 5 MET HA H 4.32 . 1 28 . 5 MET HB2 H 2.06 . 1 29 . 5 MET HB3 H 2.02 . 1 30 . 5 MET HG2 H 2.61 . 1 31 . 5 MET HG3 H 2.52 . 1 32 . 5 MET HE H 1.9 . 1 33 . 6 PRO HA H 4.45 . 1 34 . 6 PRO HB2 H 2.17 . 1 35 . 6 PRO HB3 H 2.17 . 1 36 . 6 PRO HG2 H 1.94 . 1 37 . 6 PRO HG3 H 1.89 . 1 38 . 6 PRO HD2 H 3.75 . 1 39 . 6 PRO HD3 H 3.63 . 1 40 . 7 LEU N N 122.1 . 1 41 . 7 LEU H H 8.22 . 1 42 . 7 LEU HA H 4.33 . 1 43 . 7 LEU HB2 H 1.8 . 1 44 . 7 LEU HB3 H 1.8 . 1 45 . 7 LEU HG H 1.84 . 1 46 . 7 LEU HD1 H 1.41 . 1 47 . 7 LEU HD2 H 1.41 . 1 48 . 8 SER N N 119.3 . 1 49 . 8 SER H H 8.23 . 1 50 . 8 SER HA H 4.5 . 1 51 . 8 SER HB2 H 3.99 . 1 52 . 8 SER HB3 H 3.9 . 1 53 . 9 SER N N 119.5 . 1 54 . 9 SER H H 8.31 . 1 55 . 9 SER HA H 4.43 . 1 56 . 9 SER HB2 H 3.95 . 1 57 . 9 SER HB3 H 3.9 . 1 58 . 10 LEU N N 129.2 . 1 59 . 10 LEU H H 7.92 . 1 60 . 10 LEU HA H 4.29 . 1 61 . 10 LEU HB2 H 1.61 . 1 62 . 10 LEU HB3 H 1.61 . 1 63 . 10 LEU HG H 1.38 . 1 64 . 10 LEU HD1 H 0.92 . 1 65 . 10 LEU HD2 H 0.87 . 1 66 . 11 PHE N N 119.7 . 1 67 . 11 PHE H H 8.35 . 1 68 . 11 PHE HA H 5.04 . 1 69 . 11 PHE HB2 H 3.06 . 1 70 . 11 PHE HB3 H 2.69 . 1 71 . 11 PHE HD1 H 7.22 . 1 72 . 11 PHE HD2 H 7.22 . 1 73 . 11 PHE HE1 H 7.00 . 1 74 . 11 PHE HE2 H 7.00 . 1 75 . 12 VAL N N 121.6 . 1 76 . 12 VAL H H 7.4 . 1 77 . 12 VAL HA H 4.05 . 1 78 . 12 VAL HB H 2.19 . 1 79 . 12 VAL HG1 H 1.04 . 1 80 . 12 VAL HG2 H 1.00 . 1 81 . 13 ASN N N 124.3 . 1 82 . 13 ASN H H 8.49 . 1 83 . 13 ASN HA H 4.15 . 1 84 . 13 ASN HB2 H 2.86 . 1 85 . 13 ASN HB3 H 2.74 . 1 86 . 14 GLY N N 110.9 . 1 87 . 14 GLY H H 8.13 . 1 88 . 14 GLY HA2 H 4.05 . 1 89 . 14 GLY HA3 H 3.64 . 1 90 . 15 PRO HA H 4.39 . 1 91 . 15 PRO HB2 H 2.31 . 1 92 . 15 PRO HB3 H 2.31 . 1 93 . 15 PRO HG2 H 2.05 . 1 94 . 15 PRO HG3 H 2.05 . 1 95 . 15 PRO HD2 H 3.79 . 1 96 . 15 PRO HD3 H 3.76 . 1 97 . 16 ARG N N 119.3 . 1 98 . 16 ARG H H 8.56 . 1 99 . 16 ARG HA H 4.51 . 1 100 . 16 ARG HB2 H 2.07 . 1 101 . 16 ARG HB3 H 1.8 . 1 102 . 16 ARG HG2 H 1.92 . 1 103 . 16 ARG HG3 H 1.51 . 1 104 . 16 ARG HD2 H 3.66 . 1 105 . 16 ARG HD3 H 3.62 . 1 106 . 16 ARG HE H 7.21 . 1 107 . 17 THR N N 115.3 . 1 108 . 17 THR H H 8.07 . 1 109 . 17 THR HA H 4.42 . 1 110 . 17 THR HB H 4.3 . 1 111 . 17 THR HG2 H 1.25 . 1 112 . 18 LEU N N 123.7 . 1 113 . 18 LEU H H 8.31 . 1 114 . 18 LEU HA H 4.23 . 1 115 . 18 LEU HB2 H 1.58 . 1 116 . 18 LEU HB3 H 1.58 . 1 117 . 18 LEU HG H 1.61 . 1 118 . 18 LEU HD1 H 0.95 . 1 119 . 18 LEU HD2 H 0.91 . 1 120 . 19 CYS N N 119.7 . 1 121 . 19 CYS H H 8.38 . 1 122 . 19 CYS HA H 4.58 . 1 123 . 19 CYS HB2 H 3.15 . 1 124 . 19 CYS HB3 H 2.88 . 1 125 . 20 GLY N N 110.00 . 1 126 . 20 GLY H H 7.74 . 1 127 . 20 GLY HA2 H 3.99 . 1 128 . 20 GLY HA3 H 3.7 . 1 129 . 21 ALA N N 130.3 . 1 130 . 21 ALA H H 8.98 . 1 131 . 21 ALA HA H 3.92 . 1 132 . 21 ALA HB H 1.44 . 1 133 . 22 GLU N N 118.1 . 1 134 . 22 GLU H H 8.00 . 1 135 . 22 GLU HA H 4.04 . 1 136 . 22 GLU HB2 H 2.26 . 1 137 . 22 GLU HB3 H 2.07 . 1 138 . 22 GLU HG2 H 2.78 . 1 139 . 22 GLU HG3 H 2.52 . 1 140 . 23 LEU N N 121.7 . 1 141 . 23 LEU H H 6.88 . 1 142 . 23 LEU HA H 3.9 . 1 143 . 23 LEU HB2 H 1.89 . 1 144 . 23 LEU HB3 H 1.89 . 1 145 . 23 LEU HG H 2.07 . 1 146 . 23 LEU HD1 H 1.05 . 1 147 . 23 LEU HD2 H 0.76 . 1 148 . 24 VAL N N 119.3 . 1 149 . 24 VAL H H 7.29 . 1 150 . 24 VAL HA H 3.28 . 1 151 . 24 VAL HB H 2.1 . 1 152 . 24 VAL HG1 H 0.99 . 1 153 . 24 VAL HG2 H 0.99 . 1 154 . 25 ASP N N 128.1 . 1 155 . 25 ASP H H 8.09 . 1 156 . 25 ASP HA H 4.49 . 1 157 . 25 ASP HB2 H 2.82 . 1 158 . 25 ASP HB3 H 2.71 . 1 159 . 26 ALA N N 124.1 . 1 160 . 26 ALA H H 7.92 . 1 161 . 26 ALA HA H 4.07 . 1 162 . 26 ALA HB H 1.44 . 1 163 . 27 LEU N N 120.5 . 1 164 . 27 LEU H H 8.11 . 1 165 . 27 LEU HA H 3.76 . 1 166 . 27 LEU HB2 H 1.14 . 1 167 . 27 LEU HB3 H 1.14 . 1 168 . 27 LEU HG H 1.32 . 1 169 . 27 LEU HD1 H 0.64 . 1 170 . 27 LEU HD2 H 0.39 . 1 171 . 28 GLN N N 119.9 . 1 172 . 28 GLN H H 8.34 . 1 173 . 28 GLN HA H 4.14 . 1 174 . 28 GLN HB2 H 2.29 . 1 175 . 28 GLN HB3 H 2.1 . 1 176 . 28 GLN HG2 H 2.62 . 1 177 . 28 GLN HG3 H 2.47 . 1 178 . 28 GLN HE21 H 7.29 . 1 179 . 28 GLN HE22 H 6.77 . 1 180 . 29 PHE N N 120.6 . 1 181 . 29 PHE H H 7.84 . 1 182 . 29 PHE HA H 4.08 . 1 183 . 29 PHE HB2 H 3.29 . 1 184 . 29 PHE HB3 H 3.24 . 1 185 . 29 PHE HD1 H 7.13 . 1 186 . 29 PHE HD2 H 7.13 . 1 187 . 29 PHE HE1 H 7.25 . 1 188 . 29 PHE HE2 H 7.25 . 1 189 . 30 VAL N N 119.2 . 1 190 . 30 VAL H H 8.7 . 1 191 . 30 VAL HA H 3.61 . 1 192 . 30 VAL HB H 2.1 . 1 193 . 30 VAL HG1 H 1.15 . 1 194 . 30 VAL HG2 H 0.99 . 1 195 . 31 CYS N N 117.1 . 1 196 . 31 CYS H H 8.67 . 1 197 . 31 CYS HA H 4.81 . 1 198 . 31 CYS HB2 H 3.34 . 1 199 . 31 CYS HB3 H 2.91 . 1 200 . 32 GLY N N 110.4 . 1 201 . 32 GLY H H 7.72 . 1 202 . 32 GLY HA2 H 3.99 . 1 203 . 32 GLY HA3 H 3.99 . 1 204 . 33 ASP N N 125.3 . 1 205 . 33 ASP H H 8.85 . 1 206 . 33 ASP HA H 4.51 . 1 207 . 33 ASP HB2 H 2.87 . 1 208 . 33 ASP HB3 H 2.82 . 1 209 . 34 ARG N N 119.7 . 1 210 . 34 ARG H H 8.11 . 1 211 . 34 ARG HA H 4.17 . 1 212 . 34 ARG HB2 H 2.07 . 1 213 . 34 ARG HB3 H 2.02 . 1 214 . 34 ARG HG2 H 1.89 . 1 215 . 34 ARG HG3 H 1.79 . 1 216 . 34 ARG HD2 H 3.33 . 1 217 . 34 ARG HD3 H 3.33 . 1 218 . 34 ARG HE H 7.14 . 1 219 . 35 GLY N N 105.00 . 1 220 . 35 GLY H H 7.38 . 1 221 . 35 GLY HA2 H 4.04 . 1 222 . 35 GLY HA3 H 3.76 . 1 223 . 36 PHE N N 115.2 . 1 224 . 36 PHE H H 7.53 . 1 225 . 36 PHE HA H 5.18 . 1 226 . 36 PHE HB2 H 3.24 . 1 227 . 36 PHE HB3 H 2.91 . 1 228 . 36 PHE HD1 H 6.79 . 1 229 . 36 PHE HD2 H 6.79 . 1 230 . 36 PHE HE1 H 6.81 . 1 231 . 36 PHE HE2 H 6.81 . 1 232 . 37 TYR N N 120.7 . 1 233 . 37 TYR H H 8.66 . 1 234 . 37 TYR HA H 4.82 . 1 235 . 37 TYR HB2 H 3.21 . 1 236 . 37 TYR HB3 H 2.93 . 1 237 . 37 TYR HD1 H 7.13 . 1 238 . 37 TYR HD2 H 7.13 . 1 239 . 37 TYR HE1 H 6.81 . 1 240 . 37 TYR HE2 H 6.81 . 1 241 . 38 PHE N N 119.6 . 1 242 . 38 PHE H H 8.48 . 1 243 . 38 PHE HA H 4.79 . 1 244 . 38 PHE HB2 H 3.21 . 1 245 . 38 PHE HB3 H 3.02 . 1 246 . 38 PHE HD1 H 7.22 . 1 247 . 38 PHE HD2 H 7.22 . 1 248 . 38 PHE HE1 H 7.00 . 1 249 . 38 PHE HE2 H 7.00 . 1 250 . 39 ASN N N 119.8 . 1 251 . 39 ASN H H 8.18 . 1 252 . 39 ASN HA H 5.00 . 1 253 . 39 ASN HB2 H 2.86 . 1 254 . 39 ASN HB3 H 2.71 . 1 255 . 39 ASN HD21 H 7.54 . 1 256 . 39 ASN HD22 H 6.9 . 1 257 . 40 LYS N N 123.9 . 1 258 . 40 LYS H H 8.43 . 1 259 . 40 LYS HA H 4.44 . 1 260 . 40 LYS HB2 H 1.74 . 1 261 . 40 LYS HB3 H 1.7 . 1 262 . 40 LYS HG2 H 1.37 . 1 263 . 40 LYS HG3 H 1.37 . 1 264 . 40 LYS HD2 H 1.65 . 1 265 . 40 LYS HD3 H 1.65 . 1 266 . 40 LYS HE2 H 2.83 . 1 267 . 40 LYS HE3 H 2.73 . 1 268 . 41 PRO HA H 4.42 . 1 269 . 41 PRO HB2 H 2.25 . 1 270 . 41 PRO HB3 H 2.25 . 1 271 . 41 PRO HG2 H 1.93 . 1 272 . 41 PRO HG3 H 1.92 . 1 273 . 41 PRO HD2 H 3.71 . 1 274 . 41 PRO HD3 H 3.59 . 1 275 . 42 THR N N 115.3 . 1 276 . 42 THR H H 8.15 . 1 277 . 42 THR HA H 4.21 . 1 278 . 42 THR HB H 4.32 . 1 279 . 42 THR HG2 H 1.21 . 1 280 . 43 GLY N N 111.8 . 1 281 . 43 GLY H H 8.3 . 1 282 . 43 GLY HA2 H 3.95 . 1 283 . 43 GLY HA3 H 3.9 . 1 284 . 44 TYR N N 121.6 . 1 285 . 44 TYR H H 8.11 . 1 286 . 44 TYR HA H 4.54 . 1 287 . 44 TYR HB2 H 3.06 . 1 288 . 44 TYR HB3 H 2.93 . 1 289 . 44 TYR HD1 H 7.39 . 1 290 . 44 TYR HD2 H 7.39 . 1 291 . 44 TYR HE1 H 6.75 . 1 292 . 44 TYR HE2 H 6.75 . 1 293 . 45 GLY N N 112.5 . 1 294 . 45 GLY H H 8.39 . 1 295 . 45 GLY HA2 H 3.99 . 1 296 . 45 GLY HA3 H 3.87 . 1 297 . 46 SER N N 117.2 . 1 298 . 46 SER H H 8.2 . 1 299 . 46 SER HA H 4.46 . 1 300 . 46 SER HB2 H 3.94 . 1 301 . 46 SER HB3 H 3.85 . 1 302 . 47 SER N N 118.6 . 1 303 . 47 SER H H 8.19 . 1 304 . 47 SER HA H 4.43 . 1 305 . 47 SER HB2 H 3.9 . 1 306 . 47 SER HB3 H 3.84 . 1 307 . 48 SER N N 118.8 . 1 308 . 48 SER H H 8.38 . 1 309 . 48 SER HA H 4.48 . 1 310 . 48 SER HB2 H 3.98 . 1 311 . 48 SER HB3 H 3.97 . 1 312 . 49 ARG N N 123.7 . 1 313 . 49 ARG H H 8.16 . 1 314 . 49 ARG HA H 4.33 . 1 315 . 49 ARG HB2 H 1.87 . 1 316 . 49 ARG HB3 H 1.85 . 1 317 . 49 ARG HG2 H 1.75 . 1 318 . 49 ARG HG3 H 1.54 . 1 319 . 49 ARG HD2 H 3.17 . 1 320 . 49 ARG HD3 H 3.17 . 1 321 . 50 ARG N N 122.6 . 1 322 . 50 ARG H H 8.15 . 1 323 . 50 ARG HA H 4.31 . 1 324 . 50 ARG HB2 H 1.82 . 1 325 . 50 ARG HB3 H 1.81 . 1 326 . 50 ARG HG2 H 1.69 . 1 327 . 50 ARG HG3 H 1.58 . 1 328 . 50 ARG HD2 H 3.14 . 1 329 . 50 ARG HD3 H 3.14 . 1 330 . 51 ALA N N 127.5 . 1 331 . 51 ALA H H 8.12 . 1 332 . 51 ALA HA H 4.57 . 1 333 . 51 ALA HB H 1.35 . 1 334 . 52 PRO HA H 4.39 . 1 335 . 52 PRO HB2 H 2.33 . 1 336 . 52 PRO HB3 H 2.33 . 1 337 . 52 PRO HG2 H 2.04 . 1 338 . 52 PRO HG3 H 2.02 . 1 339 . 52 PRO HD2 H 3.74 . 1 340 . 52 PRO HD3 H 3.7 . 1 341 . 53 GLN N N 121.5 . 1 342 . 53 GLN H H 8.48 . 1 343 . 53 GLN HA H 4.4 . 1 344 . 53 GLN HB2 H 2.03 . 1 345 . 53 GLN HB3 H 1.99 . 1 346 . 53 GLN HG2 H 2.4 . 1 347 . 53 GLN HG3 H 2.26 . 1 348 . 53 GLN HE21 H 7.48 . 1 349 . 53 GLN HE22 H 6.81 . 1 350 . 54 THR N N 115.6 . 1 351 . 54 THR H H 8.09 . 1 352 . 54 THR HA H 4.44 . 1 353 . 54 THR HB H 4.29 . 1 354 . 54 THR HG2 H 1.25 . 1 355 . 55 GLY N N 113.2 . 1 356 . 55 GLY H H 8.6 . 1 357 . 55 GLY HA2 H 4.3 . 1 358 . 55 GLY HA3 H 4.16 . 1 359 . 56 ILE N N 122.4 . 1 360 . 56 ILE H H 7.89 . 1 361 . 56 ILE HA H 3.81 . 1 362 . 56 ILE HB H 1.11 . 1 363 . 56 ILE HG2 H 0.95 . 1 364 . 56 ILE HG12 H 0.72 . 1 365 . 56 ILE HG13 H 0.72 . 1 366 . 56 ILE HD1 H 0.63 . 1 367 . 57 VAL N N 123.6 . 1 368 . 57 VAL H H 8.04 . 1 369 . 57 VAL HA H 3.55 . 1 370 . 57 VAL HB H 1.93 . 1 371 . 57 VAL HG1 H 0.91 . 1 372 . 57 VAL HG2 H 0.71 . 1 373 . 58 ASP N N 121.8 . 1 374 . 58 ASP H H 7.81 . 1 375 . 58 ASP HA H 4.44 . 1 376 . 58 ASP HB2 H 2.82 . 1 377 . 58 ASP HB3 H 2.78 . 1 378 . 59 GLU N N 119.9 . 1 379 . 59 GLU H H 8.24 . 1 380 . 59 GLU HA H 4.17 . 1 381 . 59 GLU HB2 H 2.06 . 1 382 . 59 GLU HB3 H 2.01 . 1 383 . 59 GLU HG2 H 1.88 . 1 384 . 59 GLU HG3 H 1.8 . 1 385 . 60 CYS N N 113.6 . 1 386 . 60 CYS H H 8.26 . 1 387 . 60 CYS HA H 5.04 . 1 388 . 60 CYS HB2 H 3.27 . 1 389 . 60 CYS HB3 H 3.03 . 1 390 . 61 CYS N N 117.2 . 1 391 . 61 CYS H H 7.36 . 1 392 . 61 CYS HA H 4.44 . 1 393 . 61 CYS HB2 H 3.18 . 1 394 . 61 CYS HB3 H 2.91 . 1 395 . 62 PHE N N 117.3 . 1 396 . 62 PHE H H 7.72 . 1 397 . 62 PHE HA H 4.69 . 1 398 . 62 PHE HB2 H 3.59 . 1 399 . 62 PHE HB3 H 3.43 . 1 400 . 62 PHE HD1 H 7.39 . 1 401 . 62 PHE HD2 H 7.39 . 1 402 . 62 PHE HE1 H 7.23 . 1 403 . 62 PHE HE2 H 7.23 . 1 404 . 63 ARG N N 119.9 . 1 405 . 63 ARG H H 7.53 . 1 406 . 63 ARG HA H 4.48 . 1 407 . 63 ARG HB2 H 1.93 . 1 408 . 63 ARG HB3 H 1.93 . 1 409 . 63 ARG HG2 H 1.71 . 1 410 . 63 ARG HG3 H 1.71 . 1 411 . 63 ARG HD2 H 3.22 . 1 412 . 63 ARG HD3 H 3.22 . 1 413 . 63 ARG HE H 7.34 . 1 414 . 64 SER N N 113.3 . 1 415 . 64 SER H H 7.83 . 1 416 . 64 SER HA H 4.24 . 1 417 . 64 SER HB2 H 3.72 . 1 418 . 64 SER HB3 H 3.62 . 1 419 . 65 CYS N N 117.7 . 1 420 . 65 CYS H H 8.01 . 1 421 . 65 CYS HA H 4.7 . 1 422 . 65 CYS HB2 H 3.56 . 1 423 . 65 CYS HB3 H 3.25 . 1 424 . 66 ASP N N 118.3 . 1 425 . 66 ASP H H 7.95 . 1 426 . 66 ASP HA H 4.23 . 1 427 . 66 ASP HB2 H 2.93 . 1 428 . 66 ASP HB3 H 2.78 . 1 429 . 67 LEU N N 123.6 . 1 430 . 67 LEU H H 7.59 . 1 431 . 67 LEU HA H 3.92 . 1 432 . 67 LEU HB2 H 1.36 . 1 433 . 67 LEU HB3 H 1.36 . 1 434 . 67 LEU HG H 1.32 . 1 435 . 67 LEU HD1 H 0.9 . 1 436 . 67 LEU HD2 H 0.7 . 1 437 . 68 ARG N N 119.9 . 1 438 . 68 ARG H H 7.86 . 1 439 . 68 ARG HA H 4.16 . 1 440 . 68 ARG HB2 H 2.05 . 1 441 . 68 ARG HB3 H 1.85 . 1 442 . 68 ARG HG2 H 1.63 . 1 443 . 68 ARG HG3 H 1.54 . 1 444 . 68 ARG HD2 H 3.37 . 1 445 . 68 ARG HD3 H 3.22 . 1 446 . 69 ARG N N 117.7 . 1 447 . 69 ARG H H 7.8 . 1 448 . 69 ARG HA H 3.93 . 1 449 . 69 ARG HB2 H 1.83 . 1 450 . 69 ARG HB3 H 1.67 . 1 451 . 69 ARG HG2 H 1.61 . 1 452 . 69 ARG HG3 H 1.56 . 1 453 . 69 ARG HD2 H 3.16 . 1 454 . 69 ARG HD3 H 2.82 . 1 455 . 69 ARG HE H 7.32 . 1 456 . 70 LEU N N 124.3 . 1 457 . 70 LEU H H 8.3 . 1 458 . 70 LEU HA H 4.42 . 1 459 . 70 LEU HB2 H 1.46 . 1 460 . 70 LEU HB3 H 1.46 . 1 461 . 70 LEU HG H 1.64 . 1 462 . 70 LEU HD1 H 0.85 . 1 463 . 70 LEU HD2 H 0.8 . 1 464 . 71 GLU N N 114.8 . 1 465 . 71 GLU H H 8.09 . 1 466 . 71 GLU HA H 4.2 . 1 467 . 71 GLU HB2 H 1.85 . 1 468 . 71 GLU HB3 H 1.53 . 1 469 . 71 GLU HG2 H 2.17 . 1 470 . 71 GLU HG3 H 2.07 . 1 471 . 72 MET N N 118.9 . 1 472 . 72 MET H H 7.61 . 1 473 . 72 MET HA H 4.21 . 1 474 . 72 MET HB2 H 2.16 . 1 475 . 72 MET HB3 H 1.99 . 1 476 . 72 MET HG2 H 2.84 . 1 477 . 72 MET HG3 H 2.58 . 1 478 . 72 MET HE H 1.64 . 1 479 . 73 TYR N N 117.00 . 1 480 . 73 TYR H H 7.98 . 1 481 . 73 TYR HA H 4.72 . 1 482 . 73 TYR HB2 H 2.82 . 1 483 . 73 TYR HB3 H 2.78 . 1 484 . 73 TYR HD1 H 7.37 . 1 485 . 73 TYR HD2 H 7.37 . 1 486 . 73 TYR HE1 H 6.74 . 1 487 . 73 TYR HE2 H 6.74 . 1 488 . 74 CYS N N 116.9 . 1 489 . 74 CYS H H 7.26 . 1 490 . 74 CYS HA H 5.15 . 1 491 . 74 CYS HB2 H 3.21 . 1 492 . 74 CYS HB3 H 2.94 . 1 493 . 75 ALA N N 128.6 . 1 494 . 75 ALA H H 8.35 . 1 495 . 75 ALA HA H 4.36 . 1 496 . 75 ALA HB H 1.22 . 1 497 . 76 PRO HA H 4.42 . 1 498 . 76 PRO HB2 H 2.27 . 1 499 . 76 PRO HB3 H 2.27 . 1 500 . 76 PRO HG2 H 2.07 . 1 501 . 76 PRO HG3 H 2.07 . 1 502 . 76 PRO HD2 H 3.84 . 1 503 . 76 PRO HD3 H 3.7 . 1 504 . 77 LEU N N 123.9 . 1 505 . 77 LEU H H 8.3 . 1 506 . 77 LEU HA H 4.42 . 1 507 . 77 LEU HB2 H 1.56 . 1 508 . 77 LEU HB3 H 1.56 . 1 509 . 77 LEU HG H 1.87 . 1 510 . 77 LEU HD1 H 0.93 . 1 511 . 77 LEU HD2 H 0.83 . 1 512 . 78 LYS N N 125.5 . 1 513 . 78 LYS H H 8.34 . 1 514 . 78 LYS HA H 4.61 . 1 515 . 78 LYS HB2 H 1.75 . 1 516 . 78 LYS HB3 H 1.6 . 1 517 . 78 LYS HG2 H 1.56 . 1 518 . 78 LYS HG3 H 1.46 . 1 519 . 78 LYS HD2 H 1.7 . 1 520 . 78 LYS HD3 H 1.7 . 1 521 . 79 PRO HA H 4.45 . 1 522 . 79 PRO HB2 H 2.16 . 1 523 . 79 PRO HB3 H 2.16 . 1 524 . 79 PRO HG2 H 2.07 . 1 525 . 79 PRO HG3 H 2.02 . 1 526 . 79 PRO HD2 H 3.82 . 1 527 . 79 PRO HD3 H 3.62 . 1 528 . 80 ALA N N 125.7 . 1 529 . 80 ALA H H 8.18 . 1 530 . 80 ALA HA H 4.29 . 1 531 . 80 ALA HB H 1.39 . 1 532 . 81 LYS N N 123.3 . 1 533 . 81 LYS H H 8.02 . 1 534 . 81 LYS HA H 4.17 . 1 535 . 81 LYS HB2 H 1.89 . 1 536 . 81 LYS HB3 H 1.85 . 1 537 . 81 LYS HG2 H 1.41 . 1 538 . 81 LYS HG3 H 1.37 . 1 539 . 82 SER N N 113.8 . 1 540 . 82 SER H H 8.01 . 1 541 . 82 SER HA H 4.23 . 1 542 . 82 SER HB2 H 4.04 . 1 543 . 82 SER HB3 H 3.9 . 1 544 . 83 ALA N N 132.1 . 1 545 . 83 ALA H H 8.03 . 1 546 . 83 ALA HA H 4.19 . 1 547 . 83 ALA HB H 1.36 . 1 stop_ save_