data_5545 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the C-terminal domain of insulin-like growth factor binding protein-6 (IGFBP-6) ; _BMRB_accession_number 5545 _BMRB_flat_file_name bmr5545.str _Entry_type original _Submission_date 2002-10-02 _Accession_date 2002-10-02 _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 Headey Stephen J . 2 Yao Shenggen . . 3 Parker Nigel J . 4 Kantharidis Phillip . . 5 Bach Leon A . 6 Norton Raymond S . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 541 "13C chemical shifts" 366 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-18 original BMRB . stop_ _Original_release_date 2002-10-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments of the C-terminal domain of insulin-like growth factor binding protein-6 (IGFBP-6) ; _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 Headey Stephen J. . 2 Yao Shenggen . . 3 Parker Nigel J. . 4 Kantharidis Phillip . . 5 Bach Leon A. . 6 Norton Raymond S. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 25 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 251 _Page_last 252 _Year 2003 _Details . loop_ _Keyword IGFBP-6 'NMR assignment' 'insulin-like growth factor' stop_ save_ ################################## # Molecular system description # ################################## save_system_IGFBP-6 _Saveframe_category molecular_system _Mol_system_name 'insulin-like growth factor binding protein-6' _Abbreviation_common IGFBP-6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '161-240 IGFBP-6' $IGFBP-6 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'insulin-like growth factor inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IGFBP-6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'insulin-like growth factor binding protein-6' _Name_variant 161-240IGFBP-6 _Abbreviation_common IGFBP-6 _Molecular_mass 12056 _Mol_thiol_state 'all disulfide bound' _Details ; Author sequence numbers -27 to 0 denote the amino-acids of the vector His-tag fusion protein (-1 is ommitted), amino acids 1-80 denote amino acids 161-240 of IGFBP-6. ; ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; SYYHHHHHHDYDIPTTENLY FQGAMGSGPCRRHLDSVLQQ LQTEVYRGAQTLYVPNCDHR GFYRKRQCRSSQGQRRGPCW CVDRMGKSLPGSPDGNGSSS CPTGSSG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -27 SER 2 -26 TYR 3 -25 TYR 4 -24 HIS 5 -23 HIS 6 -22 HIS 7 -21 HIS 8 -20 HIS 9 -19 HIS 10 -18 ASP 11 -17 TYR 12 -16 ASP 13 -15 ILE 14 -14 PRO 15 -13 THR 16 -12 THR 17 -11 GLU 18 -10 ASN 19 -9 LEU 20 -8 TYR 21 -7 PHE 22 -6 GLN 23 -5 GLY 24 -4 ALA 25 -3 MET 26 -2 GLY 27 0 SER 28 1 GLY 29 2 PRO 30 3 CYS 31 4 ARG 32 5 ARG 33 6 HIS 34 7 LEU 35 8 ASP 36 9 SER 37 10 VAL 38 11 LEU 39 12 GLN 40 13 GLN 41 14 LEU 42 15 GLN 43 16 THR 44 17 GLU 45 18 VAL 46 19 TYR 47 20 ARG 48 21 GLY 49 22 ALA 50 23 GLN 51 24 THR 52 25 LEU 53 26 TYR 54 27 VAL 55 28 PRO 56 29 ASN 57 30 CYS 58 31 ASP 59 32 HIS 60 33 ARG 61 34 GLY 62 35 PHE 63 36 TYR 64 37 ARG 65 38 LYS 66 39 ARG 67 40 GLN 68 41 CYS 69 42 ARG 70 43 SER 71 44 SER 72 45 GLN 73 46 GLY 74 47 GLN 75 48 ARG 76 49 ARG 77 50 GLY 78 51 PRO 79 52 CYS 80 53 TRP 81 54 CYS 82 55 VAL 83 56 ASP 84 57 ARG 85 58 MET 86 59 GLY 87 60 LYS 88 61 SER 89 62 LEU 90 63 PRO 91 64 GLY 92 65 SER 93 66 PRO 94 67 ASP 95 68 GLY 96 69 ASN 97 70 GLY 98 71 SER 99 72 SER 100 73 SER 101 74 CYS 102 75 PRO 103 76 THR 104 77 GLY 105 78 SER 106 79 SER 107 80 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1RMJ 'C-Terminal Domain Of Insulin-Like Growth Factor (Igf) Binding Protein-6: Structure And Interaction With Igf-Ii' 100.00 107 100.00 100.00 8.54e-57 DBJ BAG35976 'unnamed protein product [Homo sapiens]' 74.77 240 100.00 100.00 2.08e-40 EMBL CAA07346 'insulin-like growth factor binding protein 6 [Homo sapiens]' 74.77 240 100.00 100.00 2.08e-40 EMBL CAG46590 'IGFBP6 [Homo sapiens]' 74.77 240 100.00 100.00 2.08e-40 GenBank AAA88070 'insulin-like growth factor binding protein 6' 74.77 239 100.00 100.00 2.26e-40 GenBank AAB06187 'IGF-BP 4' 74.77 240 100.00 100.00 2.08e-40 GenBank AAH03507 'Insulin-like growth factor binding protein 6 [Homo sapiens]' 74.77 240 100.00 100.00 2.08e-40 GenBank AAH05007 'Insulin-like growth factor binding protein 6 [Homo sapiens]' 74.77 240 100.00 100.00 2.08e-40 GenBank AAH10162 'Insulin-like growth factor binding protein 6 [Homo sapiens]' 74.77 240 100.00 100.00 2.08e-40 REF NP_002169 'insulin-like growth factor binding protein 6 [Homo sapiens]' 74.77 240 100.00 100.00 2.08e-40 REF XP_001087498 'PREDICTED: similar to insulin-like growth factor binding protein 6 [Macaca mulatta]' 74.77 81 98.75 98.75 7.96e-39 REF XP_509089 ; PREDICTED: similar to Insulin-like growth factor-binding protein 6 precursor (IGFBP-6) (IBP-6) (IGF-binding protein 6) [Pan troglodytes] ; 74.77 241 100.00 100.00 2.41e-40 SWISS-PROT P24592 'Insulin-like growth factor-binding protein 6 precursor (IGF-binding protein 6) (IGFBP-6) (IBP-6)' 74.77 240 100.00 100.00 2.08e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IGFBP-6 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 $IGFBP-6 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid 'pProEX HTb' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_single-labelled_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IGFBP-6 1.0 mM '[U-50% 15N]' 'Na acetate' 10 mM . azide 0.02 % . D2O 5 % . stop_ save_ save_double-labelled_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IGFBP-6 1.0 mM '[U-95% 13C; U-50% 15N]' 'Na acetate' 10 mM . azide 0.02 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HAHB(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HAHB(CO)NH _Sample_label . save_ save_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 0.002 M pH 4.5 0.1 n/a temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 TMS H 1 'methyl protons' ppm 0.0 internal direct . internal . 1.0 TMS 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_CBP6_shifts_1 _Saveframe_category assigned_chemical_shifts _Details ; Several unassigned signals were observed that may correspond to a minor conformational species involving Cys54 and the aromatic 1Hs of Trp53. ; loop_ _Experiment_label '1H-15N NOESY-HSQC' HNCA stop_ loop_ _Sample_label $single-labelled_sample $double-labelled_sample stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '161-240 IGFBP-6' _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 -25 3 TYR CA C 57.9 0.5 1 2 -25 3 TYR CB C 38.9 0.5 1 3 -25 3 TYR H H 8.14 0.02 1 4 -25 3 TYR HA H 4.51 0.02 1 5 -25 3 TYR HB2 H 2.78 0.02 1 6 -25 3 TYR HB3 H 2.78 0.02 1 7 -25 3 TYR HD2 H 6.95 0.02 3 8 -25 3 TYR N N 122.2 0.5 1 9 -24 4 HIS CA C 55.4 0.5 1 10 -24 4 HIS CB C 29.2 0.5 1 11 -24 4 HIS H H 8.31 0.02 1 12 -24 4 HIS N N 120.9 0.5 1 13 -18 10 ASP C C 175.9 0.5 1 14 -18 10 ASP CA C 55.2 0.5 1 15 -18 10 ASP CB C 40.9 0.5 1 16 -18 10 ASP H H 8.49 0.02 1 17 -18 10 ASP HA H 4.48 0.02 1 18 -18 10 ASP HB2 H 2.52 0.02 1 19 -18 10 ASP HB3 H 2.52 0.02 1 20 -18 10 ASP N N 121.7 0.5 1 21 -17 11 TYR C C 175.5 0.5 1 22 -17 11 TYR CA C 57.6 0.5 1 23 -17 11 TYR CB C 38.3 0.5 1 24 -17 11 TYR H H 7.97 0.02 1 25 -17 11 TYR HA H 4.44 0.02 1 26 -17 11 TYR HB2 H 2.79 0.02 1 27 -17 11 TYR HB3 H 2.79 0.02 1 28 -17 11 TYR HD2 H 6.93 0.02 3 29 -17 11 TYR N N 118.5 0.5 1 30 -16 12 ASP C C 175.7 0.5 1 31 -16 12 ASP CA C 54.4 0.5 1 32 -16 12 ASP CB C 40.9 0.5 1 33 -16 12 ASP H H 8.19 0.02 1 34 -16 12 ASP HA H 4.51 0.02 1 35 -16 12 ASP HB2 H 2.57 0.02 1 36 -16 12 ASP HB3 H 2.57 0.02 1 37 -16 12 ASP N N 121.7 0.5 1 38 -15 13 ILE C C 174.9 0.5 1 39 -15 13 ILE CA C 59.1 0.5 1 40 -15 13 ILE CB C 38.7 0.5 1 41 -15 13 ILE CD1 C 13.2 0.5 2 42 -15 13 ILE CG1 C 27.3 0.5 2 43 -15 13 ILE CG2 C 17.6 0.5 2 44 -15 13 ILE H H 7.98 0.02 1 45 -15 13 ILE HA H 4.38 0.02 1 46 -15 13 ILE HB H 1.81 0.02 1 47 -15 13 ILE HD1 H 0.79 0.02 1 48 -15 13 ILE HG12 H 1.08 0.02 2 49 -15 13 ILE HG13 H 1.47 0.02 2 50 -15 13 ILE HG2 H 0.88 0.02 1 51 -15 13 ILE N N 121.9 0.5 1 52 -14 14 PRO C C 177.3 0.5 1 53 -14 14 PRO CA C 63.7 0.5 1 54 -14 14 PRO CB C 32.4 0.5 1 55 -14 14 PRO HA H 4.46 0.02 1 56 -14 14 PRO HB2 H 1.87 0.02 2 57 -14 14 PRO HB3 H 2.23 0.02 2 58 -13 15 THR C C 175.4 0.5 1 59 -13 15 THR CA C 62.4 0.5 1 60 -13 15 THR CB C 69.6 0.5 1 61 -13 15 THR CG2 C 21.8 0.5 1 62 -13 15 THR H H 8.24 0.02 1 63 -13 15 THR HA H 4.32 0.02 1 64 -13 15 THR HB H 4.29 0.02 1 65 -13 15 THR HG2 H 1.19 0.02 1 66 -13 15 THR N N 114.1 0.5 1 67 -12 16 THR C C 175.2 0.5 1 68 -12 16 THR CA C 62.8 0.5 1 69 -12 16 THR CB C 69.1 0.5 1 70 -12 16 THR CG2 C 22.0 0.5 1 71 -12 16 THR H H 8.06 0.02 1 72 -12 16 THR HA H 4.26 0.02 1 73 -12 16 THR HB H 4.24 0.02 1 74 -12 16 THR HG2 H 1.19 0.02 1 75 -12 16 THR N N 115.0 0.5 1 76 -11 17 GLU C C 176.5 0.5 1 77 -11 17 GLU CA C 57.4 0.5 1 78 -11 17 GLU CB C 29.7 0.5 1 79 -11 17 GLU CG C 35.9 0.5 1 80 -11 17 GLU H H 8.34 0.02 1 81 -11 17 GLU HA H 4.21 0.02 1 82 -11 17 GLU HB2 H 1.96 0.02 1 83 -11 17 GLU HB3 H 1.96 0.02 1 84 -11 17 GLU HG2 H 2.26 0.02 1 85 -11 17 GLU HG3 H 2.26 0.02 1 86 -11 17 GLU N N 122.2 0.5 1 87 -10 18 ASN C C 175.8 0.5 1 88 -10 18 ASN CA C 54.0 0.5 1 89 -10 18 ASN CB C 38.7 0.5 1 90 -10 18 ASN H H 8.29 0.02 1 91 -10 18 ASN HA H 4.60 0.02 1 92 -10 18 ASN HB2 H 2.74 0.02 1 93 -10 18 ASN HB3 H 2.74 0.02 1 94 -10 18 ASN HD21 H 6.86 0.02 2 95 -10 18 ASN HD22 H 7.55 0.02 2 96 -10 18 ASN N N 118.9 0.5 1 97 -10 18 ASN ND2 N 112.5 0.5 1 98 -9 19 LEU CA C 56.2 0.5 1 99 -9 19 LEU CB C 42.1 0.5 1 100 -9 19 LEU CD1 C 25.3 0.5 2 101 -9 19 LEU H H 8.04 0.02 1 102 -9 19 LEU HA H 4.12 0.02 1 103 -9 19 LEU HB2 H 1.27 0.02 2 104 -9 19 LEU HB3 H 1.45 0.02 2 105 -9 19 LEU HD1 H 0.74 0.02 2 106 -9 19 LEU HG H 1.25 0.02 1 107 -9 19 LEU N N 121.5 0.5 1 108 -8 20 TYR C C 176.2 0.5 1 109 -8 20 TYR CA C 58.4 0.5 1 110 -8 20 TYR CB C 38.5 0.5 1 111 -8 20 TYR CD1 C 133.3 0.5 3 112 -8 20 TYR CE1 C 118.7 0.5 3 113 -8 20 TYR H H 7.95 0.02 1 114 -8 20 TYR HA H 4.42 0.02 1 115 -8 20 TYR HB2 H 2.84 0.02 1 116 -8 20 TYR HB3 H 2.84 0.02 1 117 -8 20 TYR HD2 H 6.92 0.02 3 118 -8 20 TYR HE1 H 6.69 0.02 3 119 -8 20 TYR N N 118.5 0.5 1 120 -7 21 PHE C C 175.9 0.5 1 121 -7 21 PHE CA C 58.2 0.5 1 122 -7 21 PHE CB C 39.3 0.5 1 123 -7 21 PHE H H 7.92 0.02 1 124 -7 21 PHE HA H 4.50 0.02 1 125 -7 21 PHE HB2 H 2.94 0.02 2 126 -7 21 PHE HB3 H 3.12 0.02 2 127 -7 21 PHE HD2 H 7.19 0.02 3 128 -7 21 PHE N N 120.3 0.5 1 129 -6 22 GLN C C 176.4 0.5 1 130 -6 22 GLN CA C 56.5 0.5 1 131 -6 22 GLN CB C 29.2 0.5 1 132 -6 22 GLN CG C 34.2 0.5 1 133 -6 22 GLN H H 8.23 0.02 1 134 -6 22 GLN HA H 4.20 0.02 1 135 -6 22 GLN HB2 H 1.88 0.02 1 136 -6 22 GLN HB3 H 1.88 0.02 1 137 -6 22 GLN HE21 H 6.81 0.02 1 138 -6 22 GLN HE22 H 7.44 0.02 1 139 -6 22 GLN HG2 H 2.27 0.02 1 140 -6 22 GLN HG3 H 2.27 0.02 1 141 -6 22 GLN N N 121.3 0.5 1 142 -6 22 GLN NE2 N 111.8 0.5 1 143 -5 23 GLY C C 174.1 0.5 1 144 -5 23 GLY CA C 45.6 0.5 1 145 -5 23 GLY H H 7.83 0.02 1 146 -5 23 GLY HA2 H 3.86 0.02 1 147 -5 23 GLY HA3 H 3.86 0.02 1 148 -5 23 GLY N N 108.6 0.5 1 149 -4 24 ALA C C 177.7 0.5 1 150 -4 24 ALA CA C 52.8 0.5 1 151 -4 24 ALA CB C 19.5 0.5 1 152 -4 24 ALA H H 8.12 0.02 1 153 -4 24 ALA HA H 4.30 0.02 1 154 -4 24 ALA HB H 1.36 0.02 1 155 -4 24 ALA N N 123.4 0.5 1 156 -3 25 MET C C 176.9 0.5 1 157 -3 25 MET CA C 56.0 0.5 1 158 -3 25 MET CB C 34.2 0.5 1 159 -3 25 MET CE C 16.9 0.5 1 160 -3 25 MET CG C 31.7 0.5 1 161 -3 25 MET H H 8.20 0.02 1 162 -3 25 MET HA H 4.43 0.02 1 163 -3 25 MET HB2 H 1.97 0.02 1 164 -3 25 MET HB3 H 1.97 0.02 1 165 -3 25 MET HE H 1.94 0.02 1 166 -3 25 MET HG2 H 2.56 0.02 1 167 -3 25 MET HG3 H 2.56 0.02 1 168 -3 25 MET N N 120.1 0.5 1 169 -2 26 GLY C C 173.3 0.5 1 170 -2 26 GLY CA C 45.5 0.5 1 171 -2 26 GLY H H 8.25 0.02 1 172 -2 26 GLY HA2 H 3.71 0.02 2 173 -2 26 GLY HA3 H 4.01 0.02 2 174 -2 26 GLY N N 110.4 0.5 1 175 0 27 SER C C 174.8 0.5 1 176 0 27 SER CA C 58.1 0.5 1 177 0 27 SER CB C 63.5 0.5 1 178 0 27 SER H H 7.96 0.02 1 179 0 27 SER HA H 4.39 0.02 1 180 0 27 SER HB2 H 3.79 0.02 1 181 0 27 SER HB3 H 3.79 0.02 1 182 0 27 SER N N 113.1 0.5 1 183 1 28 GLY CA C 45.1 0.5 1 184 1 28 GLY H H 7.62 0.02 1 185 1 28 GLY HA2 H 2.89 0.02 2 186 1 28 GLY HA3 H 3.68 0.02 2 187 1 28 GLY N N 109.0 0.5 1 188 2 29 PRO C C 176.2 0.5 1 189 2 29 PRO CA C 65.0 0.5 1 190 2 29 PRO CB C 32.3 0.5 1 191 2 29 PRO CD C 49.5 0.5 1 192 2 29 PRO CG C 28.1 0.5 1 193 2 29 PRO HA H 4.22 0.02 1 194 2 29 PRO HB2 H 2.22 0.02 2 195 2 29 PRO HB3 H 2.46 0.02 2 196 2 29 PRO HD2 H 2.38 0.02 2 197 2 29 PRO HD3 H 3.17 0.02 2 198 2 29 PRO HG2 H 2.45 0.02 1 199 2 29 PRO HG3 H 2.45 0.02 1 200 3 30 CYS C C 175.9 0.5 1 201 3 30 CYS CA C 59.6 0.5 1 202 3 30 CYS CB C 35.9 0.5 1 203 3 30 CYS H H 7.89 0.02 1 204 3 30 CYS HA H 3.54 0.02 1 205 3 30 CYS HB2 H 0.88 0.02 2 206 3 30 CYS HB3 H 1.96 0.02 2 207 3 30 CYS N N 120.0 0.5 1 208 4 31 ARG C C 177.5 0.5 1 209 4 31 ARG CA C 59.3 0.5 1 210 4 31 ARG CB C 29.5 0.5 1 211 4 31 ARG CD C 43.3 0.5 1 212 4 31 ARG CG C 27.2 0.5 1 213 4 31 ARG H H 7.17 0.02 1 214 4 31 ARG HA H 3.74 0.02 1 215 4 31 ARG HB2 H 1.68 0.02 2 216 4 31 ARG HB3 H 1.91 0.02 2 217 4 31 ARG HD2 H 3.04 0.02 1 218 4 31 ARG HD3 H 3.04 0.02 1 219 4 31 ARG HE H 6.57 0.02 1 220 4 31 ARG HG2 H 1.70 0.02 1 221 4 31 ARG HG3 H 1.70 0.02 1 222 4 31 ARG N N 120.9 0.5 1 223 5 32 ARG C C 179.0 0.5 1 224 5 32 ARG CA C 59.5 0.5 1 225 5 32 ARG CB C 30.1 0.5 1 226 5 32 ARG CD C 43.7 0.5 1 227 5 32 ARG CG C 27.8 0.5 1 228 5 32 ARG H H 7.59 0.02 1 229 5 32 ARG HA H 4.12 0.02 1 230 5 32 ARG HB2 H 1.80 0.02 1 231 5 32 ARG HB3 H 1.80 0.02 1 232 5 32 ARG HD2 H 3.20 0.02 1 233 5 32 ARG HD3 H 3.20 0.02 1 234 5 32 ARG HE H 7.25 0.02 1 235 5 32 ARG HG2 H 1.65 0.02 1 236 5 32 ARG HG3 H 1.65 0.02 1 237 5 32 ARG HH22 H 6.67 0.02 2 238 5 32 ARG N N 116.6 0.5 1 239 6 33 HIS C C 177.7 0.5 1 240 6 33 HIS CA C 57.5 0.5 1 241 6 33 HIS CB C 31.6 0.5 1 242 6 33 HIS CD2 C 117.2 0.5 1 243 6 33 HIS H H 7.42 0.02 1 244 6 33 HIS HA H 4.53 0.02 1 245 6 33 HIS HB2 H 3.31 0.02 2 246 6 33 HIS HB3 H 3.45 0.02 2 247 6 33 HIS HD2 H 7.14 0.02 1 248 6 33 HIS N N 121.2 0.5 1 249 7 34 LEU C C 177.8 0.5 1 250 7 34 LEU CA C 58.8 0.5 1 251 7 34 LEU CB C 42.4 0.5 1 252 7 34 LEU CD1 C 26.5 0.5 2 253 7 34 LEU CD2 C 23.9 0.5 2 254 7 34 LEU H H 9.18 0.02 1 255 7 34 LEU HA H 3.62 0.02 1 256 7 34 LEU HB2 H 1.37 0.02 2 257 7 34 LEU HB3 H 1.95 0.02 2 258 7 34 LEU HD1 H 0.72 0.02 2 259 7 34 LEU HD2 H 0.81 0.02 2 260 7 34 LEU HG H 1.36 0.02 1 261 7 34 LEU N N 122.5 0.5 1 262 8 35 ASP C C 179.4 0.5 1 263 8 35 ASP CA C 57.8 0.5 1 264 8 35 ASP CB C 40.1 0.5 1 265 8 35 ASP H H 8.67 0.02 1 266 8 35 ASP HA H 4.35 0.02 1 267 8 35 ASP HB2 H 2.63 0.02 2 268 8 35 ASP HB3 H 2.79 0.02 2 269 8 35 ASP N N 117.9 0.5 1 270 9 36 SER C C 177.4 0.5 1 271 9 36 SER CA C 61.9 0.5 1 272 9 36 SER CB C 63.2 0.5 1 273 9 36 SER H H 7.65 0.02 1 274 9 36 SER HA H 4.33 0.02 1 275 9 36 SER HB2 H 4.14 0.02 1 276 9 36 SER HB3 H 4.14 0.02 1 277 9 36 SER N N 114.6 0.5 1 278 10 37 VAL C C 178.5 0.5 1 279 10 37 VAL CA C 66.5 0.5 1 280 10 37 VAL CB C 32.0 0.5 1 281 10 37 VAL CG1 C 21.5 0.5 2 282 10 37 VAL CG2 C 23.3 0.5 2 283 10 37 VAL H H 8.18 0.02 1 284 10 37 VAL HA H 3.86 0.02 1 285 10 37 VAL HB H 2.19 0.02 1 286 10 37 VAL HG1 H 1.01 0.02 2 287 10 37 VAL HG2 H 1.08 0.02 2 288 10 37 VAL N N 123.4 0.5 1 289 11 38 LEU C C 180.3 0.5 1 290 11 38 LEU CA C 58.3 0.5 1 291 11 38 LEU CB C 40.7 0.5 1 292 11 38 LEU CD1 C 25.5 0.5 1 293 11 38 LEU CD2 C 22.4 0.5 2 294 11 38 LEU CG C 27.0 0.5 1 295 11 38 LEU H H 8.76 0.02 1 296 11 38 LEU HA H 3.99 0.02 1 297 11 38 LEU HB2 H 1.45 0.02 2 298 11 38 LEU HB3 H 1.86 0.02 2 299 11 38 LEU HD1 H 0.79 0.02 2 300 11 38 LEU HD2 H 0.74 0.02 2 301 11 38 LEU HG H 1.84 0.02 1 302 11 38 LEU N N 119.4 0.5 1 303 12 39 GLN C C 179.0 0.5 1 304 12 39 GLN CA C 59.0 0.5 1 305 12 39 GLN CB C 28.5 0.5 1 306 12 39 GLN CG C 34.3 0.5 1 307 12 39 GLN H H 7.87 0.02 1 308 12 39 GLN HA H 4.11 0.02 1 309 12 39 GLN HB2 H 2.19 0.02 1 310 12 39 GLN HB3 H 2.19 0.02 1 311 12 39 GLN HE21 H 6.80 0.02 2 312 12 39 GLN HE22 H 7.42 0.02 2 313 12 39 GLN HG2 H 2.42 0.02 2 314 12 39 GLN HG3 H 2.48 0.02 2 315 12 39 GLN N N 117.8 0.5 1 316 12 39 GLN NE2 N 111.6 0.5 1 317 13 40 GLN C C 178.6 0.5 1 318 13 40 GLN CA C 58.5 0.5 1 319 13 40 GLN CB C 28.7 0.5 1 320 13 40 GLN CG C 34.4 0.5 1 321 13 40 GLN H H 7.84 0.02 1 322 13 40 GLN HA H 4.16 0.02 1 323 13 40 GLN HB2 H 2.16 0.02 2 324 13 40 GLN HB3 H 2.25 0.02 2 325 13 40 GLN HE21 H 6.82 0.02 2 326 13 40 GLN HE22 H 7.49 0.02 2 327 13 40 GLN HG2 H 2.54 0.02 1 328 13 40 GLN HG3 H 2.54 0.02 1 329 13 40 GLN N N 119.7 0.5 1 330 14 41 LEU C C 178.6 0.5 1 331 14 41 LEU CA C 57.5 0.5 1 332 14 41 LEU CB C 42.2 0.5 1 333 14 41 LEU CD1 C 23.5 0.5 2 334 14 41 LEU CG C 26.8 0.5 1 335 14 41 LEU H H 8.17 0.02 1 336 14 41 LEU HA H 4.12 0.02 1 337 14 41 LEU HB2 H 1.57 0.02 2 338 14 41 LEU HB3 H 1.80 0.02 2 339 14 41 LEU HD1 H 0.78 0.02 2 340 14 41 LEU HG H 1.81 0.02 1 341 14 41 LEU N N 119.7 0.5 1 342 15 42 GLN C C 177.3 0.5 1 343 15 42 GLN CA C 57.5 0.5 1 344 15 42 GLN CB C 28.9 0.5 1 345 15 42 GLN CG C 34.4 0.5 1 346 15 42 GLN H H 7.83 0.02 1 347 15 42 GLN HA H 4.19 0.02 1 348 15 42 GLN HB2 H 2.18 0.02 1 349 15 42 GLN HB3 H 2.18 0.02 1 350 15 42 GLN HG2 H 2.45 0.02 1 351 15 42 GLN HG3 H 2.45 0.02 1 352 15 42 GLN N N 116.4 0.5 1 353 16 43 THR C C 175.4 0.5 1 354 16 43 THR CA C 62.7 0.5 1 355 16 43 THR CB C 69.8 0.5 1 356 16 43 THR CG2 C 21.9 0.5 2 357 16 43 THR H H 7.73 0.02 1 358 16 43 THR HA H 4.42 0.02 1 359 16 43 THR HB H 4.39 0.02 1 360 16 43 THR HG2 H 1.28 0.02 1 361 16 43 THR N N 110.5 0.5 1 362 17 44 GLU C C 177.1 0.5 1 363 17 44 GLU CA C 57.4 0.5 1 364 17 44 GLU CB C 29.2 0.5 1 365 17 44 GLU CG C 35.6 0.5 1 366 17 44 GLU H H 8.19 0.02 1 367 17 44 GLU HA H 4.28 0.02 1 368 17 44 GLU HB2 H 2.05 0.02 1 369 17 44 GLU HB3 H 2.05 0.02 1 370 17 44 GLU HG2 H 2.34 0.02 1 371 17 44 GLU HG3 H 2.34 0.02 1 372 17 44 GLU N N 121.1 0.5 1 373 18 45 VAL C C 176.8 0.5 1 374 18 45 VAL CA C 64.0 0.5 1 375 18 45 VAL CB C 32.2 0.5 1 376 18 45 VAL CG1 C 21.4 0.5 1 377 18 45 VAL CG2 C 21.4 0.5 1 378 18 45 VAL H H 7.99 0.02 1 379 18 45 VAL HA H 3.91 0.02 1 380 18 45 VAL HB H 1.96 0.02 1 381 18 45 VAL HG1 H 0.76 0.02 2 382 18 45 VAL HG2 H 0.88 0.02 2 383 18 45 VAL N N 119.6 0.5 1 384 19 46 TYR C C 176.4 0.5 1 385 19 46 TYR CA C 58.7 0.5 1 386 19 46 TYR CB C 38.5 0.5 1 387 19 46 TYR CD1 C 133.3 0.5 3 388 19 46 TYR CE1 C 118.7 0.5 3 389 19 46 TYR H H 8.05 0.02 1 390 19 46 TYR HA H 4.58 0.02 1 391 19 46 TYR HB2 H 2.98 0.02 1 392 19 46 TYR HB3 H 3.06 0.02 1 393 19 46 TYR HD2 H 7.08 0.02 3 394 19 46 TYR HE1 H 6.79 0.02 3 395 19 46 TYR N N 121.3 0.5 1 396 20 47 ARG C C 176.9 0.5 1 397 20 47 ARG CA C 56.7 0.5 1 398 20 47 ARG CB C 30.6 0.5 1 399 20 47 ARG CD C 43.7 0.5 1 400 20 47 ARG CG C 27.6 0.5 1 401 20 47 ARG H H 8.08 0.02 1 402 20 47 ARG HA H 4.27 0.02 1 403 20 47 ARG HB2 H 1.77 0.02 1 404 20 47 ARG HB3 H 1.77 0.02 1 405 20 47 ARG HD2 H 3.03 0.02 1 406 20 47 ARG HD3 H 3.03 0.02 1 407 20 47 ARG HE H 7.23 0.02 1 408 20 47 ARG HG2 H 1.58 0.02 1 409 20 47 ARG HG3 H 1.58 0.02 1 410 20 47 ARG HH21 H 6.71 0.02 2 411 20 47 ARG N N 122.6 0.5 1 412 21 48 GLY C C 174.2 0.5 1 413 21 48 GLY CA C 45.8 0.5 1 414 21 48 GLY H H 7.73 0.02 1 415 21 48 GLY HA2 H 3.86 0.02 1 416 21 48 GLY HA3 H 3.86 0.02 1 417 21 48 GLY N N 108.8 0.5 1 418 22 49 ALA C C 178.2 0.5 1 419 22 49 ALA CA C 53.0 0.5 1 420 22 49 ALA CB C 19.6 0.5 1 421 22 49 ALA H H 8.05 0.02 1 422 22 49 ALA HA H 4.31 0.02 1 423 22 49 ALA HB H 1.38 0.02 1 424 22 49 ALA N N 123.4 0.5 1 425 23 50 GLN C C 176.5 0.5 1 426 23 50 GLN CA C 56.8 0.5 1 427 23 50 GLN CB C 30.1 0.5 1 428 23 50 GLN CG C 33.3 0.5 1 429 23 50 GLN H H 8.42 0.02 1 430 23 50 GLN HA H 4.37 0.02 1 431 23 50 GLN HB2 H 2.14 0.02 1 432 23 50 GLN HB3 H 2.14 0.02 1 433 23 50 GLN HG2 H 2.39 0.02 1 434 23 50 GLN HG3 H 2.39 0.02 1 435 23 50 GLN N N 119.6 0.5 1 436 24 51 THR C C 173.9 0.5 1 437 24 51 THR CA C 61.6 0.5 1 438 24 51 THR CB C 69.9 0.5 1 439 24 51 THR CG2 C 22.1 0.5 2 440 24 51 THR H H 8.16 0.02 1 441 24 51 THR HA H 4.73 0.02 1 442 24 51 THR HB H 4.15 0.02 1 443 24 51 THR HG2 H 1.19 0.02 1 444 24 51 THR N N 114.0 0.5 1 445 25 52 LEU C C 175.9 0.5 1 446 25 52 LEU CA C 54.7 0.5 1 447 25 52 LEU CB C 45.1 0.5 1 448 25 52 LEU CD1 C 25.3 0.5 1 449 25 52 LEU CD2 C 25.3 0.5 1 450 25 52 LEU CG C 26.9 0.5 1 451 25 52 LEU H H 8.63 0.02 1 452 25 52 LEU HA H 4.61 0.02 1 453 25 52 LEU HB2 H 1.49 0.02 1 454 25 52 LEU HB3 H 1.49 0.02 1 455 25 52 LEU HD1 H 0.70 0.02 2 456 25 52 LEU HG H 1.47 0.02 1 457 25 52 LEU N N 124.0 0.5 1 458 26 53 TYR C C 173.0 0.5 1 459 26 53 TYR CA C 55.9 0.5 1 460 26 53 TYR CB C 38.7 0.5 1 461 26 53 TYR CD1 C 133.1 0.5 3 462 26 53 TYR CE1 C 118.0 0.5 3 463 26 53 TYR H H 8.39 0.02 1 464 26 53 TYR HA H 5.14 0.02 1 465 26 53 TYR HB2 H 2.99 0.02 2 466 26 53 TYR HB3 H 3.15 0.02 2 467 26 53 TYR HD1 H 7.19 0.02 1 468 26 53 TYR HD2 H 7.19 0.02 1 469 26 53 TYR HE1 H 6.99 0.02 1 470 26 53 TYR HE2 H 6.99 0.02 1 471 26 53 TYR N N 121.7 0.5 1 472 27 54 VAL C C 173.9 0.5 1 473 27 54 VAL CA C 59.1 0.5 1 474 27 54 VAL CB C 32.2 0.5 1 475 27 54 VAL CG1 C 21.6 0.5 2 476 27 54 VAL CG2 C 20.8 0.5 2 477 27 54 VAL H H 8.62 0.02 1 478 27 54 VAL HA H 4.01 0.02 1 479 27 54 VAL HB H 1.83 0.02 1 480 27 54 VAL HG1 H 0.69 0.02 1 481 27 54 VAL HG2 H 0.69 0.02 1 482 27 54 VAL N N 130.5 0.5 1 483 28 55 PRO C C 173.3 0.5 1 484 28 55 PRO CA C 63.3 0.5 1 485 28 55 PRO CB C 33.3 0.5 1 486 28 55 PRO CD C 50.1 0.5 1 487 28 55 PRO CG C 25.8 0.5 1 488 28 55 PRO HA H 4.09 0.02 1 489 28 55 PRO HB2 H 1.70 0.02 2 490 28 55 PRO HB3 H 1.97 0.02 2 491 28 55 PRO HD2 H 3.01 0.02 2 492 28 55 PRO HD3 H 3.15 0.02 2 493 28 55 PRO HG2 H 1.12 0.02 1 494 28 55 PRO HG3 H 1.12 0.02 1 495 29 56 ASN C C 175.6 0.5 1 496 29 56 ASN CA C 52.0 0.5 1 497 29 56 ASN CB C 39.5 0.5 1 498 29 56 ASN H H 8.96 0.02 1 499 29 56 ASN HA H 4.87 0.02 1 500 29 56 ASN HB2 H 2.91 0.02 1 501 29 56 ASN HB3 H 2.91 0.02 1 502 29 56 ASN HD22 H 6.97 0.02 2 503 29 56 ASN N N 119.6 0.5 1 504 30 57 CYS C C 175.5 0.5 1 505 30 57 CYS CA C 51.8 0.5 1 506 30 57 CYS CB C 38.4 0.5 1 507 30 57 CYS H H 8.94 0.02 1 508 30 57 CYS HA H 5.41 0.02 1 509 30 57 CYS HB2 H 2.51 0.02 2 510 30 57 CYS HB3 H 3.15 0.02 2 511 30 57 CYS N N 125.0 0.5 1 512 31 58 ASP C C 178.0 0.5 1 513 31 58 ASP CA C 52.6 0.5 1 514 31 58 ASP CB C 41.4 0.5 1 515 31 58 ASP H H 8.99 0.02 1 516 31 58 ASP HA H 4.55 0.02 1 517 31 58 ASP HB2 H 2.42 0.02 2 518 31 58 ASP HB3 H 3.41 0.02 2 519 31 58 ASP N N 120.9 0.5 1 520 32 59 HIS C C 176.3 0.5 1 521 32 59 HIS CA C 58.2 0.5 1 522 32 59 HIS CB C 28.4 0.5 1 523 32 59 HIS H H 8.60 0.02 1 524 32 59 HIS HA H 4.44 0.02 1 525 32 59 HIS HB2 H 3.26 0.02 1 526 32 59 HIS HB3 H 3.26 0.02 1 527 32 59 HIS HD2 H 7.26 0.02 4 528 32 59 HIS N N 114.4 0.5 1 529 33 60 ARG C C 175.9 0.5 1 530 33 60 ARG CA C 55.9 0.5 1 531 33 60 ARG CB C 30.8 0.5 1 532 33 60 ARG CD C 43.2 0.5 1 533 33 60 ARG CG C 27.9 0.5 1 534 33 60 ARG H H 8.21 0.02 1 535 33 60 ARG HA H 4.43 0.02 1 536 33 60 ARG HB2 H 2.04 0.02 2 537 33 60 ARG HB3 H 2.25 0.02 2 538 33 60 ARG HD2 H 3.22 0.02 1 539 33 60 ARG HD3 H 3.22 0.02 1 540 33 60 ARG HE H 7.24 0.02 1 541 33 60 ARG HG2 H 1.59 0.02 1 542 33 60 ARG HG3 H 1.59 0.02 1 543 33 60 ARG N N 118.7 0.5 1 544 34 61 GLY C C 174.9 0.5 1 545 34 61 GLY CA C 46.6 0.5 1 546 34 61 GLY H H 8.10 0.02 1 547 34 61 GLY HA2 H 3.48 0.02 2 548 34 61 GLY HA3 H 4.07 0.02 2 549 34 61 GLY N N 106.5 0.5 1 550 35 62 PHE C C 175.4 0.5 1 551 35 62 PHE CA C 58.8 0.5 1 552 35 62 PHE CB C 38.6 0.5 1 553 35 62 PHE H H 9.03 0.02 1 554 35 62 PHE HA H 4.37 0.02 1 555 35 62 PHE HB2 H 3.50 0.02 2 556 35 62 PHE HB3 H 3.57 0.02 2 557 35 62 PHE HD1 H 7.32 0.02 1 558 35 62 PHE HD2 H 7.32 0.02 1 559 35 62 PHE N N 123.0 0.5 1 560 36 63 TYR C C 179.7 0.5 1 561 36 63 TYR CA C 60.7 0.5 1 562 36 63 TYR CB C 38.5 0.5 1 563 36 63 TYR CE1 C 118.0 0.5 3 564 36 63 TYR H H 9.17 0.02 1 565 36 63 TYR HA H 4.52 0.02 1 566 36 63 TYR HB2 H 2.90 0.02 2 567 36 63 TYR HB3 H 3.18 0.02 2 568 36 63 TYR HD1 H 7.15 0.02 1 569 36 63 TYR HD2 H 7.15 0.02 1 570 36 63 TYR HE1 H 6.98 0.02 1 571 36 63 TYR HE2 H 6.98 0.02 1 572 36 63 TYR N N 119.9 0.5 1 573 37 64 ARG C C 176.1 0.5 1 574 37 64 ARG CA C 57.0 0.5 1 575 37 64 ARG CB C 30.6 0.5 1 576 37 64 ARG H H 8.15 0.02 1 577 37 64 ARG HA H 4.29 0.02 1 578 37 64 ARG HB2 H 1.43 0.02 2 579 37 64 ARG HB3 H 2.02 0.02 2 580 37 64 ARG HD2 H 3.08 0.02 1 581 37 64 ARG HD3 H 3.08 0.02 1 582 37 64 ARG HG2 H 1.42 0.02 1 583 37 64 ARG HG3 H 1.57 0.02 1 584 37 64 ARG N N 122.9 0.5 1 585 38 65 LYS C C 176.6 0.5 1 586 38 65 LYS CA C 59.8 0.5 1 587 38 65 LYS CB C 33.4 0.5 1 588 38 65 LYS CD C 29.5 0.5 1 589 38 65 LYS CE C 42.6 0.5 1 590 38 65 LYS CG C 25.1 0.5 1 591 38 65 LYS H H 8.28 0.02 1 592 38 65 LYS HA H 4.50 0.02 1 593 38 65 LYS HB2 H 1.76 0.02 2 594 38 65 LYS HB3 H 1.80 0.02 2 595 38 65 LYS HD2 H 1.66 0.02 1 596 38 65 LYS HD3 H 1.66 0.02 1 597 38 65 LYS HE2 H 3.02 0.02 1 598 38 65 LYS HE3 H 3.02 0.02 1 599 38 65 LYS HG2 H 1.51 0.02 2 600 38 65 LYS HG3 H 1.69 0.02 2 601 38 65 LYS N N 119.8 0.5 1 602 39 66 ARG C C 175.6 0.5 1 603 39 66 ARG CA C 56.1 0.5 1 604 39 66 ARG CB C 31.6 0.5 1 605 39 66 ARG CD C 43.9 0.5 1 606 39 66 ARG CG C 28.6 0.5 1 607 39 66 ARG H H 7.76 0.02 1 608 39 66 ARG HA H 4.71 0.02 1 609 39 66 ARG HB2 H 1.40 0.02 2 610 39 66 ARG HB3 H 1.73 0.02 2 611 39 66 ARG HD2 H 3.00 0.02 1 612 39 66 ARG HD3 H 3.00 0.02 1 613 39 66 ARG HE H 6.55 0.02 1 614 39 66 ARG HG2 H 1.43 0.02 1 615 39 66 ARG HG3 H 1.43 0.02 1 616 39 66 ARG HH11 H 6.67 0.02 1 617 39 66 ARG N N 114.8 0.5 1 618 40 67 GLN C C 173.7 0.5 1 619 40 67 GLN CA C 52.6 0.5 1 620 40 67 GLN CB C 29.3 0.5 1 621 40 67 GLN CG C 33.9 0.5 1 622 40 67 GLN H H 8.57 0.02 1 623 40 67 GLN HA H 4.31 0.02 1 624 40 67 GLN HB2 H -0.07 0.02 2 625 40 67 GLN HB3 H 1.45 0.02 2 626 40 67 GLN HG2 H 2.18 0.02 2 627 40 67 GLN HG3 H 2.30 0.02 2 628 40 67 GLN N N 126.3 0.5 1 629 41 68 CYS C C 175.2 0.5 1 630 41 68 CYS CA C 55.7 0.5 1 631 41 68 CYS CB C 49.8 0.5 1 632 41 68 CYS H H 8.31 0.02 1 633 41 68 CYS HA H 5.11 0.02 1 634 41 68 CYS HB2 H 2.73 0.02 2 635 41 68 CYS HB3 H 3.03 0.02 2 636 41 68 CYS N N 115.2 0.5 1 637 42 69 ARG C C 175.2 0.5 1 638 42 69 ARG CA C 57.1 0.5 1 639 42 69 ARG CB C 31.4 0.5 1 640 42 69 ARG CG C 29.0 0.5 1 641 42 69 ARG H H 8.40 0.02 1 642 42 69 ARG HA H 4.81 0.02 1 643 42 69 ARG HB2 H 1.89 0.02 1 644 42 69 ARG HB3 H 1.89 0.02 1 645 42 69 ARG HD2 H 3.00 0.02 1 646 42 69 ARG HD3 H 3.00 0.02 1 647 42 69 ARG HE H 7.27 0.02 1 648 42 69 ARG HG2 H 1.74 0.02 1 649 42 69 ARG HG3 H 1.96 0.02 1 650 42 69 ARG N N 121.3 0.5 1 651 43 70 SER C C 174.1 0.5 1 652 43 70 SER CA C 58.2 0.5 1 653 43 70 SER CB C 65.4 0.5 1 654 43 70 SER H H 8.94 0.02 1 655 43 70 SER HA H 5.07 0.02 1 656 43 70 SER HB2 H 3.72 0.02 2 657 43 70 SER HB3 H 3.76 0.02 2 658 43 70 SER N N 114.5 0.5 1 659 44 71 SER C C 174.9 0.5 1 660 44 71 SER CA C 58.1 0.5 1 661 44 71 SER CB C 64.6 0.5 1 662 44 71 SER H H 8.69 0.02 1 663 44 71 SER HA H 4.85 0.02 1 664 44 71 SER HB2 H 3.86 0.02 1 665 44 71 SER HB3 H 3.86 0.02 1 666 44 71 SER N N 116.9 0.5 1 667 45 72 GLN C C 176.7 0.5 1 668 45 72 GLN CA C 57.3 0.5 1 669 45 72 GLN CB C 28.7 0.5 1 670 45 72 GLN CG C 33.9 0.5 1 671 45 72 GLN H H 8.85 0.02 1 672 45 72 GLN HA H 4.05 0.02 1 673 45 72 GLN HB2 H 2.05 0.02 1 674 45 72 GLN HB3 H 2.16 0.02 1 675 45 72 GLN HG2 H 2.33 0.02 1 676 45 72 GLN HG3 H 2.33 0.02 1 677 45 72 GLN N N 123.1 0.5 1 678 46 73 GLY C C 174.4 0.5 1 679 46 73 GLY CA C 45.9 0.5 1 680 46 73 GLY H H 8.67 0.02 1 681 46 73 GLY HA2 H 3.73 0.02 2 682 46 73 GLY HA3 H 4.06 0.02 2 683 46 73 GLY N N 108.9 0.5 1 684 47 74 GLN C C 176.0 0.5 1 685 47 74 GLN CA C 55.5 0.5 1 686 47 74 GLN CB C 29.8 0.5 1 687 47 74 GLN CG C 33.9 0.5 1 688 47 74 GLN H H 8.06 0.02 1 689 47 74 GLN HA H 4.41 0.02 1 690 47 74 GLN HB2 H 1.98 0.02 1 691 47 74 GLN HB3 H 1.98 0.02 1 692 47 74 GLN HG2 H 2.35 0.02 1 693 47 74 GLN HG3 H 2.35 0.02 1 694 47 74 GLN N N 118.5 0.5 1 695 48 75 ARG C C 176.4 0.5 1 696 48 75 ARG CA C 56.9 0.5 1 697 48 75 ARG CB C 30.5 0.5 1 698 48 75 ARG H H 8.31 0.02 1 699 48 75 ARG HA H 4.35 0.02 1 700 48 75 ARG HB2 H 1.77 0.02 1 701 48 75 ARG HB3 H 1.77 0.02 1 702 48 75 ARG N N 122.2 0.5 1 703 49 76 ARG C C 176.6 0.5 1 704 49 76 ARG CA C 55.8 0.5 1 705 49 76 ARG CB C 31.2 0.5 1 706 49 76 ARG H H 8.35 0.02 1 707 49 76 ARG HA H 4.32 0.02 1 708 49 76 ARG HB2 H 1.83 0.02 1 709 49 76 ARG HB3 H 1.83 0.02 1 710 49 76 ARG HD2 H 3.17 0.02 1 711 49 76 ARG HD3 H 3.17 0.02 1 712 49 76 ARG HG2 H 1.68 0.02 1 713 49 76 ARG HG3 H 1.68 0.02 1 714 49 76 ARG N N 123.3 0.5 1 715 50 77 GLY CA C 44.7 0.5 1 716 50 77 GLY H H 8.43 0.02 1 717 50 77 GLY HA2 H 3.97 0.02 2 718 50 77 GLY HA3 H 4.21 0.02 2 719 50 77 GLY N N 112.5 0.5 1 720 51 78 PRO C C 176.4 0.5 1 721 51 78 PRO CA C 62.9 0.5 1 722 51 78 PRO CB C 35.5 0.5 1 723 51 78 PRO CD C 51.0 0.5 1 724 51 78 PRO CG C 25.0 0.5 1 725 51 78 PRO HA H 4.72 0.02 1 726 51 78 PRO HB2 H 2.30 0.02 2 727 51 78 PRO HB3 H 2.59 0.02 2 728 51 78 PRO HD2 H 3.56 0.02 1 729 51 78 PRO HD3 H 3.56 0.02 1 730 51 78 PRO HG2 H 1.95 0.02 2 731 51 78 PRO HG3 H 1.98 0.02 2 732 52 79 CYS C C 173.2 0.5 1 733 52 79 CYS CA C 57.0 0.5 1 734 52 79 CYS CB C 48.7 0.5 1 735 52 79 CYS H H 8.76 0.02 1 736 52 79 CYS HA H 5.77 0.02 1 737 52 79 CYS HB2 H 2.81 0.02 2 738 52 79 CYS HB3 H 3.00 0.02 2 739 52 79 CYS N N 118.4 0.5 1 740 53 80 TRP C C 172.8 0.5 1 741 53 80 TRP CA C 57.5 0.5 1 742 53 80 TRP CB C 31.1 0.5 1 743 53 80 TRP CD1 C 127.3 0.5 1 744 53 80 TRP CH2 C 123.5 0.5 1 745 53 80 TRP CZ2 C 114.3 0.5 1 746 53 80 TRP CZ3 C 121.0 0.5 1 747 53 80 TRP H H 9.47 0.02 1 748 53 80 TRP HA H 4.93 0.02 1 749 53 80 TRP HB2 H 3.31 0.02 1 750 53 80 TRP HB3 H 3.31 0.02 1 751 53 80 TRP HD1 H 6.83 0.02 1 752 53 80 TRP HE1 H 9.80 0.02 1 753 53 80 TRP HE3 H 7.12 0.02 1 754 53 80 TRP HH2 H 5.96 0.02 1 755 53 80 TRP HZ2 H 6.15 0.02 1 756 53 80 TRP HZ3 H 6.76 0.02 1 757 53 80 TRP N N 122.9 0.5 1 758 53 80 TRP NE1 N 128.8 0.5 1 759 54 81 CYS C C 175.8 0.5 1 760 54 81 CYS CA C 54.0 0.5 1 761 54 81 CYS CB C 43.1 0.5 1 762 54 81 CYS H H 8.72 0.02 1 763 54 81 CYS HA H 6.00 0.02 1 764 54 81 CYS HB2 H 2.97 0.02 1 765 54 81 CYS HB3 H 2.97 0.02 1 766 54 81 CYS N N 117.6 0.5 1 767 55 82 VAL C C 176.2 0.5 1 768 55 82 VAL CA C 58.7 0.5 1 769 55 82 VAL CB C 36.9 0.5 1 770 55 82 VAL CG1 C 23.1 0.5 2 771 55 82 VAL CG2 C 20.9 0.5 2 772 55 82 VAL H H 9.48 0.02 1 773 55 82 VAL HA H 5.26 0.02 1 774 55 82 VAL HB H 1.70 0.02 1 775 55 82 VAL HG1 H 0.78 0.02 2 776 55 82 VAL HG2 H 0.92 0.02 2 777 55 82 VAL N N 116.1 0.5 1 778 56 83 ASP C C 178.7 0.5 1 779 56 83 ASP CA C 52.5 0.5 1 780 56 83 ASP CB C 41.0 0.5 1 781 56 83 ASP H H 8.58 0.02 1 782 56 83 ASP HA H 4.58 0.02 1 783 56 83 ASP HB2 H 2.61 0.02 2 784 56 83 ASP HB3 H 3.39 0.02 2 785 56 83 ASP N N 120.0 0.5 1 786 57 84 ARG C C 178.1 0.5 1 787 57 84 ARG CA C 59.7 0.5 1 788 57 84 ARG CB C 30.1 0.5 1 789 57 84 ARG CD C 43.7 0.5 1 790 57 84 ARG CG C 27.9 0.5 1 791 57 84 ARG H H 8.33 0.02 1 792 57 84 ARG HA H 4.74 0.02 1 793 57 84 ARG HB2 H 1.92 0.02 1 794 57 84 ARG HB3 H 2.03 0.02 1 795 57 84 ARG HD2 H 2.88 0.02 2 796 57 84 ARG HD3 H 3.06 0.02 2 797 57 84 ARG HE H 6.96 0.02 1 798 57 84 ARG HG2 H 1.60 0.02 2 799 57 84 ARG HG3 H 1.76 0.02 2 800 57 84 ARG N N 115.1 0.5 1 801 58 85 MET C C 177.5 0.5 1 802 58 85 MET CA C 53.8 0.5 1 803 58 85 MET CB C 30.9 0.5 1 804 58 85 MET CE C 16.9 0.5 1 805 58 85 MET CG C 33.1 0.5 1 806 58 85 MET H H 7.92 0.02 1 807 58 85 MET HA H 4.99 0.02 1 808 58 85 MET HB2 H 2.33 0.02 2 809 58 85 MET HB3 H 2.40 0.02 2 810 58 85 MET HE H 2.25 0.02 1 811 58 85 MET HG2 H 2.61 0.02 2 812 58 85 MET HG3 H 2.89 0.02 2 813 58 85 MET N N 115.1 0.5 1 814 59 86 GLY C C 174.2 0.5 1 815 59 86 GLY CA C 44.6 0.5 1 816 59 86 GLY H H 8.42 0.02 1 817 59 86 GLY HA2 H 2.30 0.02 2 818 59 86 GLY HA3 H 3.16 0.02 2 819 59 86 GLY N N 111.2 0.5 1 820 60 87 LYS C C 176.9 0.5 1 821 60 87 LYS CA C 55.9 0.5 1 822 60 87 LYS CB C 32.4 0.5 1 823 60 87 LYS CD C 29.2 0.5 1 824 60 87 LYS CE C 42.1 0.5 1 825 60 87 LYS CG C 25.2 0.5 1 826 60 87 LYS H H 8.37 0.02 1 827 60 87 LYS HA H 4.22 0.02 1 828 60 87 LYS HB2 H 1.81 0.02 1 829 60 87 LYS HB3 H 1.81 0.02 1 830 60 87 LYS HD2 H 1.67 0.02 1 831 60 87 LYS HD3 H 1.67 0.02 1 832 60 87 LYS HE2 H 2.98 0.02 1 833 60 87 LYS HE3 H 2.98 0.02 1 834 60 87 LYS HG2 H 1.37 0.02 2 835 60 87 LYS HG3 H 1.45 0.02 2 836 60 87 LYS N N 124.1 0.5 1 837 61 88 SER C C 174.7 0.5 1 838 61 88 SER CA C 60.4 0.5 1 839 61 88 SER CB C 63.3 0.5 1 840 61 88 SER H H 8.55 0.02 1 841 61 88 SER HA H 4.59 0.02 1 842 61 88 SER HB2 H 3.82 0.02 1 843 61 88 SER HB3 H 3.82 0.02 1 844 61 88 SER N N 119.3 0.5 1 845 62 89 LEU C C 175.2 0.5 1 846 62 89 LEU CA C 52.4 0.5 1 847 62 89 LEU CB C 42.5 0.5 1 848 62 89 LEU CD1 C 25.7 0.5 2 849 62 89 LEU CD2 C 23.5 0.5 2 850 62 89 LEU CG C 26.8 0.5 1 851 62 89 LEU H H 8.36 0.02 1 852 62 89 LEU HA H 4.74 0.02 1 853 62 89 LEU HB2 H 1.38 0.02 2 854 62 89 LEU HB3 H 1.50 0.02 2 855 62 89 LEU HD1 H 0.77 0.02 2 856 62 89 LEU HD2 H 0.90 0.02 2 857 62 89 LEU HG H 1.64 0.02 1 858 62 89 LEU N N 126.4 0.5 1 859 63 90 PRO C C 177.2 0.5 1 860 63 90 PRO CA C 63.5 0.5 1 861 63 90 PRO CB C 32.4 0.5 1 862 63 90 PRO CD C 51.1 0.5 1 863 63 90 PRO CG C 27.5 0.5 1 864 63 90 PRO HA H 4.45 0.02 1 865 63 90 PRO HB2 H 1.92 0.02 1 866 63 90 PRO HB3 H 2.26 0.02 1 867 63 90 PRO HD2 H 3.63 0.02 2 868 63 90 PRO HD3 H 3.81 0.02 2 869 63 90 PRO HG2 H 2.01 0.02 1 870 63 90 PRO HG3 H 2.01 0.02 1 871 64 91 GLY C C 173.9 0.5 1 872 64 91 GLY CA C 44.8 0.5 1 873 64 91 GLY H H 8.27 0.02 1 874 64 91 GLY HA2 H 4.01 0.02 1 875 64 91 GLY HA3 H 4.01 0.02 1 876 64 91 GLY N N 108.4 0.5 1 877 65 92 SER CA C 56.1 0.5 1 878 65 92 SER CB C 63.6 0.5 1 879 65 92 SER H H 8.34 0.02 1 880 65 92 SER HA H 4.89 0.02 1 881 65 92 SER HB2 H 3.89 0.02 1 882 65 92 SER HB3 H 3.89 0.02 1 883 65 92 SER N N 116.2 0.5 1 884 66 93 PRO C C 176.9 0.5 1 885 66 93 PRO CA C 64.3 0.5 1 886 66 93 PRO CB C 32.2 0.5 1 887 66 93 PRO CD C 51.2 0.5 1 888 66 93 PRO CG C 27.7 0.5 1 889 66 93 PRO HA H 4.39 0.02 1 890 66 93 PRO HB2 H 2.20 0.02 1 891 66 93 PRO HB3 H 2.20 0.02 1 892 66 93 PRO HD2 H 3.62 0.02 2 893 66 93 PRO HD3 H 3.82 0.02 2 894 66 93 PRO HG2 H 1.96 0.02 1 895 66 93 PRO HG3 H 1.96 0.02 1 896 67 94 ASP C C 176.9 0.5 1 897 67 94 ASP CA C 54.1 0.5 1 898 67 94 ASP CB C 41.1 0.5 1 899 67 94 ASP H H 8.16 0.02 1 900 67 94 ASP HA H 4.70 0.02 1 901 67 94 ASP HB2 H 2.68 0.02 1 902 67 94 ASP HB3 H 2.68 0.02 1 903 67 94 ASP N N 118.5 0.5 1 904 68 95 GLY C C 174.2 0.5 1 905 68 95 GLY CA C 45.9 0.5 1 906 68 95 GLY H H 8.13 0.02 1 907 68 95 GLY HA2 H 3.94 0.02 1 908 68 95 GLY HA3 H 3.94 0.02 1 909 68 95 GLY N N 108.4 0.5 1 910 69 96 ASN C C 176.3 0.5 1 911 69 96 ASN CA C 53.3 0.5 1 912 69 96 ASN CB C 39.3 0.5 1 913 69 96 ASN H H 8.39 0.02 1 914 69 96 ASN HA H 4.80 0.02 1 915 69 96 ASN HB2 H 2.81 0.02 1 916 69 96 ASN HB3 H 2.81 0.02 1 917 69 96 ASN HD21 H 6.90 0.02 2 918 69 96 ASN HD22 H 7.57 0.02 2 919 69 96 ASN N N 118.1 0.5 1 920 69 96 ASN ND2 N 113.1 0.5 1 921 70 97 GLY C C 175.2 0.5 1 922 70 97 GLY CA C 45.9 0.5 1 923 70 97 GLY H H 8.48 0.02 1 924 70 97 GLY HA2 H 3.97 0.02 2 925 70 97 GLY HA3 H 4.09 0.02 2 926 70 97 GLY N N 109.4 0.5 1 927 71 98 SER C C 175.3 0.5 1 928 71 98 SER CA C 59.2 0.5 1 929 71 98 SER CB C 63.6 0.5 1 930 71 98 SER H H 8.43 0.02 1 931 71 98 SER HA H 4.50 0.02 1 932 71 98 SER HB2 H 3.92 0.02 1 933 71 98 SER HB3 H 3.92 0.02 1 934 71 98 SER N N 116.3 0.5 1 935 72 99 SER C C 174.5 0.5 1 936 72 99 SER CA C 58.8 0.5 1 937 72 99 SER CB C 63.6 0.5 1 938 72 99 SER H H 8.34 0.02 1 939 72 99 SER HA H 4.52 0.02 1 940 72 99 SER HB2 H 3.89 0.02 1 941 72 99 SER HB3 H 3.89 0.02 1 942 72 99 SER N N 116.9 0.5 1 943 73 100 SER C C 174.2 0.5 1 944 73 100 SER CA C 58.8 0.5 1 945 73 100 SER CB C 63.9 0.5 1 946 73 100 SER H H 8.13 0.02 1 947 73 100 SER HA H 4.52 0.02 1 948 73 100 SER HB2 H 3.84 0.02 1 949 73 100 SER HB3 H 3.84 0.02 1 950 73 100 SER N N 117.0 0.5 1 951 74 101 CYS CA C 53.6 0.5 1 952 74 101 CYS CB C 40.5 0.5 1 953 74 101 CYS H H 8.45 0.02 1 954 74 101 CYS HA H 5.05 0.02 1 955 74 101 CYS HB2 H 2.81 0.02 2 956 74 101 CYS HB3 H 2.99 0.02 2 957 74 101 CYS N N 118.0 0.5 1 958 75 102 PRO C C 177.3 0.5 1 959 75 102 PRO CA C 63.4 0.5 1 960 75 102 PRO CB C 32.5 0.5 1 961 75 102 PRO CD C 51.0 0.5 1 962 75 102 PRO CG C 27.9 0.5 1 963 75 102 PRO HA H 4.54 0.02 1 964 75 102 PRO HB2 H 1.97 0.02 2 965 75 102 PRO HB3 H 2.31 0.02 2 966 75 102 PRO HD2 H 3.53 0.02 2 967 75 102 PRO HD3 H 3.76 0.02 2 968 75 102 PRO HG2 H 1.97 0.02 1 969 75 102 PRO HG3 H 1.97 0.02 1 970 76 103 THR C C 175.5 0.5 1 971 76 103 THR CA C 62.9 0.5 1 972 76 103 THR CB C 69.4 0.5 1 973 76 103 THR CG2 C 21.9 0.5 2 974 76 103 THR H H 8.41 0.02 1 975 76 103 THR HA H 4.21 0.02 1 976 76 103 THR HB H 4.20 0.02 1 977 76 103 THR HG2 H 1.22 0.02 1 978 76 103 THR N N 114.5 0.5 1 979 77 104 GLY C C 174.5 0.5 1 980 77 104 GLY CA C 45.6 0.5 1 981 77 104 GLY H H 8.39 0.02 1 982 77 104 GLY HA2 H 4.03 0.02 1 983 77 104 GLY HA3 H 4.03 0.02 1 984 77 104 GLY N N 111.0 0.5 1 985 78 105 SER C C 175.0 0.5 1 986 78 105 SER CA C 58.8 0.5 1 987 78 105 SER CB C 63.7 0.5 1 988 78 105 SER H H 8.32 0.02 1 989 78 105 SER HA H 4.52 0.02 1 990 78 105 SER HB2 H 3.88 0.02 2 991 78 105 SER HB3 H 4.03 0.02 2 992 78 105 SER N N 115.8 0.5 1 993 79 106 SER C C 174.2 0.5 1 994 79 106 SER CA C 58.7 0.5 1 995 79 106 SER CB C 63.8 0.5 1 996 79 106 SER H H 8.41 0.02 1 997 79 106 SER HA H 4.53 0.02 1 998 79 106 SER HB2 H 3.88 0.02 1 999 79 106 SER HB3 H 3.88 0.02 1 1000 79 106 SER N N 117.8 0.5 1 1001 80 107 GLY CA C 46.5 0.5 1 1002 80 107 GLY H H 8.04 0.02 1 1003 80 107 GLY HA2 H 3.76 0.02 1 1004 80 107 GLY HA3 H 3.76 0.02 1 1005 80 107 GLY N N 116.7 0.5 1 stop_ save_