data_30061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin ; _BMRB_accession_number 30061 _BMRB_flat_file_name bmr30061.str _Entry_type original _Submission_date 2016-04-05 _Accession_date 2016-04-05 _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 Stine J. M. . 2 Briknarova K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 555 "13C chemical shifts" 418 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-06 original BMRB . stop_ _Original_release_date 2016-04-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin ; _Citation_status 'in preparation' _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 Stine J. M. . 2 Ahl G. J.H. . 3 Schlenker C. . . 4 Rusnac D. V. . 5 Briknarova K. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fibronectin, Anastellin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3210.421 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GSQTTAPDAPPDPTVDQVDD TSIVVRWSRP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 GLN 4 4 THR 5 5 THR 6 6 ALA 7 7 PRO 8 8 ASP 9 9 ALA 10 10 PRO 11 11 PRO 12 12 ASP 13 13 PRO 14 14 THR 15 15 VAL 16 16 ASP 17 17 GLN 18 18 VAL 19 19 ASP 20 20 ASP 21 21 THR 22 22 SER 23 23 ILE 24 24 VAL 25 25 VAL 26 26 ARG 27 27 TRP 28 28 SER 29 29 ARG 30 30 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 10175.405 _Mol_thiol_state 'not present' _Details . _Residue_count 89 _Mol_residue_sequence ; MRGSNAPQPSHISKYILRWR PKNSVGRWKEATIPGHLNSY TIKGLKPGVVYEGQLISIQQ YGHQEVTRFDFTTTSTSTPG SRSHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 31 MET 2 32 ARG 3 33 GLY 4 34 SER 5 35 ASN 6 36 ALA 7 37 PRO 8 38 GLN 9 39 PRO 10 40 SER 11 41 HIS 12 42 ILE 13 43 SER 14 44 LYS 15 45 TYR 16 46 ILE 17 47 LEU 18 48 ARG 19 49 TRP 20 50 ARG 21 51 PRO 22 52 LYS 23 53 ASN 24 54 SER 25 55 VAL 26 56 GLY 27 57 ARG 28 58 TRP 29 59 LYS 30 60 GLU 31 61 ALA 32 62 THR 33 63 ILE 34 64 PRO 35 65 GLY 36 66 HIS 37 67 LEU 38 68 ASN 39 69 SER 40 70 TYR 41 71 THR 42 72 ILE 43 73 LYS 44 74 GLY 45 75 LEU 46 76 LYS 47 77 PRO 48 78 GLY 49 79 VAL 50 80 VAL 51 81 TYR 52 82 GLU 53 83 GLY 54 84 GLN 55 85 LEU 56 86 ILE 57 87 SER 58 88 ILE 59 89 GLN 60 90 GLN 61 91 TYR 62 92 GLY 63 93 HIS 64 94 GLN 65 95 GLU 66 96 VAL 67 97 THR 68 98 ARG 69 99 PHE 70 100 ASP 71 101 PHE 72 102 THR 73 103 THR 74 104 THR 75 105 SER 76 106 THR 77 107 SER 78 108 THR 79 109 PRO 80 110 GLY 81 111 SER 82 112 ARG 83 113 SER 84 114 HIS 85 115 HIS 86 116 HIS 87 117 HIS 88 118 HIS 89 119 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'FN1, FN' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'FN1, FN' 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 $entity_1 'recombinant technology' . Escherichia coli CodonPlus(DE3)-RIPL . $entity_2 'recombinant technology' . Escherichia coli M15[pREP4] . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM [U-99% 13C; U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.6 mM '[U-99% 13C; U-99% 15N]' $entity_1 0.6 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM AB, 0.6 mM [U-99% 13C; U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.6 mM 'natural abundance' $entity_1 0.6 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 2.7 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM [U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.6 mM '[U-99% 15N]' $entity_1 0.6 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM AB, 0.6 mM [U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.6 mM 'natural abundance' $entity_1 0.6 mM '[U-99% 15N]' 'potassium chloride' 2.7 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'NMR system' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_13C/15N-filtered,_13C(aliphatic)-edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY' _Sample_label $sample_1 save_ save_2D_13C/15N-filtered,_13C(aliphatic)-selected_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY' _Sample_label $sample_1 save_ save_3D_13C/15N-filtered,_15N-edited_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered, 15N-edited NOESY' _Sample_label $sample_1 save_ save_2D_13C,15N-filtered,_15N-selected_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N-filtered, 15N-selected NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCACB_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_HBCB(CGCD)HD_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCB(CGCD)HD' _Sample_label $sample_2 save_ save_3D_13C/15N-filtered,_13C(aliphatic)-edited_NOESY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY' _Sample_label $sample_2 save_ save_2D_13C/15N-filtered,_13C(aliphatic)-selected_NOESY_31 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY' _Sample_label $sample_2 save_ save_3D_13C/15N-filtered,_13C(aromatic)-edited_NOESY_32 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered, 13C(aromatic)-edited NOESY' _Sample_label $sample_2 save_ save_2D_13C/15N-filtered,_13C(aromatic)-selected_NOESY_33 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered, 13C(aromatic)-selected NOESY' _Sample_label $sample_2 save_ save_3D_13C/15N-filtered,_15N-edited_NOESY_34 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered, 15N-edited NOESY' _Sample_label $sample_2 save_ save_2D_13C/15N-filtered,_15N-selected_NOESY_35 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered, 15N-selected NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_36 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_37 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_38 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_2D_DQF-COSY_39 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_TOCSY_40 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_41 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_42 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-15N_TOCSY_43 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 166 . mM pH 7.5 . pH pressure 100000 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 4.755 internal indirect . . . 0.25144953 water H 1 protons ppm 4.755 internal direct . . . 1.0 water N 15 protons ppm 4.755 internal 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D HNCO' '3D HN(CA)CO' '3D CCH-TOCSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D CBCA(CO)NH' '3D 1H-13C NOESY aromatic' '2D HBCB(CGCD)HD' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D DQF-COSY' '2D TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 GLY HA2 H 3.859 0.007 1 2 1 1 GLY HA3 H 3.859 0.007 1 3 1 1 GLY CA C 43.978 0.131 1 4 3 3 GLN HA H 4.462 0.005 1 5 3 3 GLN HB2 H 2.032 0.002 2 6 3 3 GLN HB3 H 2.158 0.004 2 7 3 3 GLN HG2 H 2.397 0.003 1 8 3 3 GLN HG3 H 2.397 0.003 1 9 3 3 GLN HE21 H 7.554 0.012 1 10 3 3 GLN HE22 H 6.861 0.012 1 11 3 3 GLN CA C 56.192 0.167 1 12 3 3 GLN CB C 29.676 0.181 1 13 3 3 GLN CG C 34.017 0.123 1 14 3 3 GLN NE2 N 112.545 0.001 1 15 4 4 THR H H 8.265 0.022 1 16 4 4 THR HA H 4.443 0.009 1 17 4 4 THR HB H 4.232 0.007 1 18 4 4 THR HG2 H 1.213 0.009 1 19 4 4 THR CA C 61.959 0.163 1 20 4 4 THR CB C 70.019 0.149 1 21 4 4 THR CG2 C 21.695 0.157 1 22 4 4 THR N N 115.692 0.013 1 23 5 5 THR H H 8.174 0.001 1 24 5 5 THR HA H 4.354 0.004 1 25 5 5 THR HB H 4.182 0.005 1 26 5 5 THR HG2 H 1.209 0.006 1 27 5 5 THR C C 173.821 0.000 1 28 5 5 THR CA C 61.758 0.161 1 29 5 5 THR CB C 70.119 0.166 1 30 5 5 THR CG2 C 21.832 0.144 1 31 5 5 THR N N 116.823 0.003 1 32 6 6 ALA H H 8.401 0.010 1 33 6 6 ALA HA H 4.325 0.002 1 34 6 6 ALA HB H 1.524 0.001 1 35 6 6 ALA C C 175.562 0.000 1 36 6 6 ALA CA C 50.760 0.103 1 37 6 6 ALA CB C 18.459 0.137 1 38 6 6 ALA N N 128.171 0.041 1 39 7 7 PRO HA H 4.424 0.004 1 40 7 7 PRO HB2 H 1.927 0.008 2 41 7 7 PRO HB3 H 2.282 0.011 2 42 7 7 PRO HG2 H 2.014 0.006 1 43 7 7 PRO HG3 H 2.014 0.006 1 44 7 7 PRO HD2 H 3.674 0.015 2 45 7 7 PRO HD3 H 3.806 0.008 2 46 7 7 PRO C C 176.529 0.000 1 47 7 7 PRO CA C 63.402 0.095 1 48 7 7 PRO CB C 32.207 0.135 1 49 7 7 PRO CG C 27.478 0.170 1 50 7 7 PRO CD C 50.559 0.116 1 51 8 8 ASP H H 8.345 0.003 1 52 8 8 ASP HA H 4.561 0.005 1 53 8 8 ASP HB2 H 2.645 0.008 1 54 8 8 ASP HB3 H 2.645 0.008 1 55 8 8 ASP C C 175.430 0.006 1 56 8 8 ASP CA C 54.186 0.114 1 57 8 8 ASP CB C 41.180 0.125 1 58 8 8 ASP N N 119.770 0.047 1 59 9 9 ALA H H 8.134 0.020 1 60 9 9 ALA HA H 4.619 0.013 1 61 9 9 ALA HB H 1.376 0.004 1 62 9 9 ALA C C 174.808 0.000 1 63 9 9 ALA CA C 50.702 0.040 1 64 9 9 ALA CB C 18.781 0.043 1 65 9 9 ALA N N 124.990 0.114 1 66 10 10 PRO HA H 4.494 0.005 1 67 10 10 PRO HB2 H 1.733 0.004 2 68 10 10 PRO HB3 H 2.214 0.002 2 69 10 10 PRO HG2 H 2.012 0.016 1 70 10 10 PRO HG3 H 2.012 0.016 1 71 10 10 PRO HD2 H 3.809 0.004 2 72 10 10 PRO HD3 H 3.648 0.009 2 73 10 10 PRO CA C 63.303 0.063 1 74 10 10 PRO CB C 32.589 0.039 1 75 10 10 PRO CG C 27.807 0.000 1 76 10 10 PRO CD C 50.612 0.024 1 77 11 11 PRO C C 175.278 0.000 1 78 11 11 PRO CA C 63.039 0.000 1 79 11 11 PRO CB C 32.158 0.000 1 80 11 11 PRO CG C 27.391 0.000 1 81 11 11 PRO CD C 50.353 0.000 1 82 12 12 ASP H H 7.946 0.002 1 83 12 12 ASP HA H 4.785 0.005 1 84 12 12 ASP HB2 H 2.540 0.027 1 85 12 12 ASP HB3 H 2.552 0.009 1 86 12 12 ASP C C 174.369 0.000 1 87 12 12 ASP CA C 52.276 0.022 1 88 12 12 ASP CB C 43.856 0.057 1 89 12 12 ASP N N 120.353 0.110 1 90 13 13 PRO HA H 4.848 0.006 1 91 13 13 PRO HB2 H 0.947 0.015 2 92 13 13 PRO HB3 H 1.585 0.004 2 93 13 13 PRO HG2 H 1.349 0.010 2 94 13 13 PRO HG3 H 1.416 0.020 2 95 13 13 PRO HD2 H 3.532 0.028 2 96 13 13 PRO HD3 H 3.614 0.028 2 97 13 13 PRO C C 176.393 0.000 1 98 13 13 PRO CA C 62.767 0.037 1 99 13 13 PRO CB C 32.212 0.046 1 100 13 13 PRO CG C 27.494 0.055 1 101 13 13 PRO CD C 50.461 0.109 1 102 14 14 THR H H 9.110 0.008 1 103 14 14 THR HA H 4.453 0.005 1 104 14 14 THR HB H 4.027 0.005 1 105 14 14 THR HG2 H 1.130 0.005 1 106 14 14 THR C C 172.825 0.000 1 107 14 14 THR CA C 61.193 0.051 1 108 14 14 THR CB C 71.507 0.067 1 109 14 14 THR CG2 C 21.590 0.111 1 110 14 14 THR N N 116.288 0.063 1 111 15 15 VAL H H 8.299 0.004 1 112 15 15 VAL HA H 4.839 0.011 1 113 15 15 VAL HB H 1.981 0.003 1 114 15 15 VAL HG1 H 0.876 0.018 2 115 15 15 VAL HG2 H 0.788 0.013 2 116 15 15 VAL C C 175.291 0.000 1 117 15 15 VAL CA C 61.164 0.175 1 118 15 15 VAL CB C 34.737 0.012 1 119 15 15 VAL CG1 C 21.102 0.038 2 120 15 15 VAL CG2 C 22.205 0.053 2 121 15 15 VAL N N 120.888 0.078 1 122 16 16 ASP H H 8.978 0.009 1 123 16 16 ASP HA H 5.001 0.009 1 124 16 16 ASP HB2 H 2.529 0.008 2 125 16 16 ASP HB3 H 2.373 0.009 2 126 16 16 ASP C C 175.100 0.000 1 127 16 16 ASP CA C 52.880 0.085 1 128 16 16 ASP CB C 43.652 0.033 1 129 16 16 ASP N N 126.501 0.069 1 130 17 17 GLN HA H 3.756 0.000 1 131 17 17 GLN HB2 H 2.108 0.017 2 132 17 17 GLN HB3 H 2.057 0.008 2 133 17 17 GLN HG2 H 2.342 0.010 1 134 17 17 GLN HG3 H 2.342 0.010 1 135 17 17 GLN HE21 H 7.149 0.004 1 136 17 17 GLN HE22 H 7.399 0.002 1 137 17 17 GLN CA C 57.775 0.000 1 138 17 17 GLN CB C 30.000 0.042 1 139 17 17 GLN CG C 36.501 0.058 1 140 17 17 GLN NE2 N 112.035 0.081 1 141 19 19 ASP HA H 4.651 0.007 1 142 19 19 ASP HB2 H 3.151 0.008 2 143 19 19 ASP HB3 H 2.900 0.003 2 144 19 19 ASP C C 175.566 0.000 1 145 19 19 ASP CA C 53.546 0.073 1 146 19 19 ASP CB C 40.923 0.074 1 147 20 20 ASP H H 8.445 0.009 1 148 20 20 ASP HA H 4.378 0.004 1 149 20 20 ASP HB2 H 2.729 0.002 1 150 20 20 ASP HB3 H 2.729 0.002 1 151 20 20 ASP C C 176.435 0.000 1 152 20 20 ASP CA C 57.200 0.072 1 153 20 20 ASP CB C 40.954 0.046 1 154 20 20 ASP N N 114.493 0.066 1 155 21 21 THR H H 8.280 0.019 1 156 21 21 THR HA H 4.667 0.013 1 157 21 21 THR HB H 4.668 0.016 1 158 21 21 THR HG2 H 1.152 0.012 1 159 21 21 THR C C 173.947 0.000 1 160 21 21 THR CA C 60.363 0.009 1 161 21 21 THR CB C 71.567 0.011 1 162 21 21 THR CG2 C 21.416 0.054 1 163 21 21 THR N N 104.718 0.108 1 164 22 22 SER H H 7.628 0.011 1 165 22 22 SER HA H 5.526 0.011 1 166 22 22 SER HB2 H 3.512 0.005 2 167 22 22 SER HB3 H 3.665 0.013 2 168 22 22 SER C C 172.932 0.000 1 169 22 22 SER CA C 57.506 0.063 1 170 22 22 SER CB C 66.640 0.019 1 171 22 22 SER N N 115.996 0.079 1 172 23 23 ILE HA H 4.821 0.005 1 173 23 23 ILE HB H 1.547 0.009 1 174 23 23 ILE HG12 H 0.516 0.018 2 175 23 23 ILE HG13 H 1.007 0.016 2 176 23 23 ILE HG2 H 0.628 0.011 1 177 23 23 ILE HD1 H 0.077 0.006 1 178 23 23 ILE C C 173.046 0.000 1 179 23 23 ILE CA C 59.139 0.010 1 180 23 23 ILE CB C 43.137 0.022 1 181 23 23 ILE CG1 C 26.601 0.016 1 182 23 23 ILE CG2 C 19.254 0.012 1 183 23 23 ILE CD1 C 15.202 0.032 1 184 24 24 VAL H H 8.822 0.017 1 185 24 24 VAL HA H 4.581 0.010 1 186 24 24 VAL HB H 1.772 0.006 1 187 24 24 VAL HG1 H 0.667 0.006 2 188 24 24 VAL HG2 H 0.746 0.009 2 189 24 24 VAL C C 174.822 0.000 1 190 24 24 VAL CA C 61.259 0.066 1 191 24 24 VAL CB C 34.422 0.013 1 192 24 24 VAL CG1 C 21.151 0.014 2 193 24 24 VAL CG2 C 21.691 0.025 2 194 24 24 VAL N N 121.870 0.088 1 195 25 25 VAL H H 8.777 0.007 1 196 25 25 VAL HA H 4.688 0.013 1 197 25 25 VAL HB H 1.990 0.011 1 198 25 25 VAL HG1 H 0.677 0.011 2 199 25 25 VAL HG2 H 0.826 0.008 2 200 25 25 VAL C C 174.113 0.000 1 201 25 25 VAL CA C 60.505 0.079 1 202 25 25 VAL CB C 33.601 0.033 1 203 25 25 VAL CG1 C 22.259 0.009 2 204 25 25 VAL CG2 C 21.808 0.031 2 205 25 25 VAL N N 128.033 0.086 1 206 26 26 ARG H H 8.770 0.008 1 207 26 26 ARG HA H 4.727 0.018 1 208 26 26 ARG HB2 H 1.434 0.012 2 209 26 26 ARG HB3 H 1.481 0.015 2 210 26 26 ARG HG2 H 1.272 0.005 1 211 26 26 ARG HG3 H 1.272 0.004 1 212 26 26 ARG HD2 H 2.919 0.003 1 213 26 26 ARG HD3 H 2.919 0.003 1 214 26 26 ARG HE H 7.543 0.023 1 215 26 26 ARG C C 174.825 0.000 1 216 26 26 ARG CA C 54.694 0.057 1 217 26 26 ARG CB C 33.700 0.028 1 218 26 26 ARG CG C 28.255 0.010 1 219 26 26 ARG CD C 43.405 0.029 1 220 26 26 ARG N N 124.498 0.072 1 221 26 26 ARG NE N 85.684 0.088 1 222 27 27 TRP H H 7.574 0.003 1 223 27 27 TRP HA H 5.015 0.007 1 224 27 27 TRP HB2 H 2.788 0.009 2 225 27 27 TRP HB3 H 3.031 0.009 2 226 27 27 TRP HD1 H 6.701 0.009 1 227 27 27 TRP HE1 H 7.383 0.008 1 228 27 27 TRP HE3 H 6.701 0.007 1 229 27 27 TRP HZ2 H 6.462 0.012 1 230 27 27 TRP HZ3 H 6.479 0.013 1 231 27 27 TRP HH2 H 6.478 0.012 1 232 27 27 TRP C C 174.417 0.000 1 233 27 27 TRP CA C 56.154 0.048 1 234 27 27 TRP CB C 30.290 0.023 1 235 27 27 TRP CD1 C 126.150 0.000 1 236 27 27 TRP CE3 C 120.541 0.000 1 237 27 27 TRP CZ2 C 113.230 0.000 1 238 27 27 TRP CZ3 C 120.540 0.000 1 239 27 27 TRP CH2 C 122.783 0.000 1 240 27 27 TRP N N 117.975 0.059 1 241 27 27 TRP NE1 N 126.797 0.095 1 242 28 28 SER H H 8.682 0.008 1 243 28 28 SER HA H 4.501 0.008 1 244 28 28 SER HB2 H 3.809 0.007 1 245 28 28 SER HB3 H 3.809 0.007 1 246 28 28 SER C C 174.033 0.000 1 247 28 28 SER CA C 58.195 0.110 1 248 28 28 SER CB C 64.375 0.039 1 249 28 28 SER N N 115.589 0.089 1 250 29 29 ARG H H 8.499 0.011 1 251 29 29 ARG HA H 4.728 0.018 1 252 29 29 ARG HB2 H 1.755 0.008 2 253 29 29 ARG HB3 H 1.948 0.011 2 254 29 29 ARG HG2 H 1.752 0.008 1 255 29 29 ARG HG3 H 1.756 0.002 1 256 29 29 ARG HD2 H 3.271 0.003 1 257 29 29 ARG HD3 H 3.271 0.003 1 258 29 29 ARG C C 173.516 0.000 1 259 29 29 ARG CA C 54.207 0.022 1 260 29 29 ARG CB C 30.723 0.027 1 261 29 29 ARG CG C 27.467 0.019 1 262 29 29 ARG CD C 43.686 0.016 1 263 29 29 ARG N N 124.017 0.073 1 264 30 30 PRO HA H 4.274 0.006 1 265 30 30 PRO HB2 H 2.272 0.010 2 266 30 30 PRO HB3 H 1.925 0.005 2 267 30 30 PRO HG2 H 2.030 0.014 1 268 30 30 PRO HG3 H 2.030 0.013 1 269 30 30 PRO HD2 H 3.699 0.008 2 270 30 30 PRO HD3 H 3.872 0.007 2 271 30 30 PRO CA C 65.110 0.078 1 272 30 30 PRO CB C 32.399 0.011 1 273 30 30 PRO CG C 27.632 0.137 1 274 30 30 PRO CD C 50.663 0.031 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D HNCO' '3D HN(CA)CO' '3D CCH-TOCSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D CBCA(CO)NH' '3D 1H-13C NOESY aromatic' '2D HBCB(CGCD)HD' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D DQF-COSY' '2D TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 31 1 MET HA H 3.831 0.011 1 2 31 1 MET HB2 H 2.020 0.007 1 3 31 1 MET HB3 H 2.020 0.007 1 4 31 1 MET HG2 H 2.578 0.018 1 5 31 1 MET HG3 H 2.578 0.018 1 6 31 1 MET HE H 2.092 0.000 1 7 31 1 MET CA C 55.896 0.140 1 8 31 1 MET CB C 34.968 0.145 1 9 31 1 MET CG C 31.533 0.043 1 10 31 1 MET CE C 16.924 0.000 1 11 35 5 ASN HA H 4.732 0.001 1 12 35 5 ASN HB2 H 2.736 0.004 2 13 35 5 ASN HB3 H 2.815 0.004 2 14 35 5 ASN HD21 H 7.576 0.000 1 15 35 5 ASN HD22 H 6.903 0.000 1 16 35 5 ASN CA C 53.421 0.000 1 17 35 5 ASN CB C 38.909 0.077 1 18 35 5 ASN ND2 N 113.041 0.004 1 19 36 6 ALA H H 8.151 0.041 1 20 36 6 ALA HA H 4.577 0.008 1 21 36 6 ALA HB H 1.328 0.006 1 22 36 6 ALA CA C 50.746 0.102 1 23 36 6 ALA CB C 18.242 0.012 1 24 36 6 ALA N N 125.338 0.075 1 25 37 7 PRO HA H 4.411 0.006 1 26 37 7 PRO HB2 H 2.244 0.016 2 27 37 7 PRO HB3 H 1.844 0.008 2 28 37 7 PRO HG2 H 1.992 0.011 1 29 37 7 PRO HG3 H 1.992 0.011 1 30 37 7 PRO HD2 H 3.766 0.011 2 31 37 7 PRO HD3 H 3.615 0.012 2 32 37 7 PRO C C 176.715 0.000 1 33 37 7 PRO CA C 63.314 0.214 1 34 37 7 PRO CB C 32.133 0.031 1 35 37 7 PRO CG C 27.446 0.010 1 36 37 7 PRO CD C 50.547 0.139 1 37 38 8 GLN H H 8.430 0.003 1 38 38 8 GLN HA H 4.589 0.007 1 39 38 8 GLN HB2 H 1.867 0.012 2 40 38 8 GLN HB3 H 2.083 0.007 2 41 38 8 GLN HG2 H 2.391 0.005 1 42 38 8 GLN HG3 H 2.391 0.005 1 43 38 8 GLN HE21 H 6.871 0.003 1 44 38 8 GLN HE22 H 7.535 0.002 1 45 38 8 GLN C C 174.191 0.000 1 46 38 8 GLN CA C 53.678 0.115 1 47 38 8 GLN CB C 29.082 0.026 1 48 38 8 GLN CG C 33.564 0.040 1 49 38 8 GLN N N 121.602 0.018 1 50 38 8 GLN NE2 N 112.807 0.027 1 51 39 9 PRO HA H 4.419 0.020 1 52 39 9 PRO HB2 H 2.286 0.012 2 53 39 9 PRO HB3 H 1.934 0.006 2 54 39 9 PRO HG2 H 2.040 0.023 1 55 39 9 PRO HG3 H 2.040 0.023 1 56 39 9 PRO HD2 H 3.668 0.023 2 57 39 9 PRO HD3 H 3.762 0.017 2 58 39 9 PRO C C 176.707 0.000 1 59 39 9 PRO CA C 63.453 0.131 1 60 39 9 PRO CB C 32.192 0.121 1 61 39 9 PRO CG C 27.475 0.065 1 62 39 9 PRO CD C 50.671 0.089 1 63 40 10 SER H H 8.371 0.007 1 64 40 10 SER HA H 4.445 0.022 1 65 40 10 SER HB2 H 3.862 0.005 1 66 40 10 SER HB3 H 3.862 0.005 1 67 40 10 SER C C 174.267 0.000 1 68 40 10 SER CA C 58.045 0.179 1 69 40 10 SER CB C 63.970 0.011 1 70 40 10 SER N N 115.594 0.040 1 71 41 11 HIS HA H 4.594 0.018 1 72 41 11 HIS HB2 H 3.080 0.009 1 73 41 11 HIS HB3 H 3.084 0.012 1 74 41 11 HIS C C 174.845 0.000 1 75 41 11 HIS CA C 56.496 0.253 1 76 41 11 HIS CB C 31.034 0.143 1 77 42 12 ILE H H 8.168 0.011 1 78 42 12 ILE HA H 4.027 0.007 1 79 42 12 ILE HB H 1.770 0.008 1 80 42 12 ILE HG12 H 1.374 0.007 2 81 42 12 ILE HG13 H 1.052 0.014 2 82 42 12 ILE HG2 H 0.257 0.007 1 83 42 12 ILE HD1 H 0.737 0.016 1 84 42 12 ILE C C 175.944 0.000 1 85 42 12 ILE CA C 60.207 0.159 1 86 42 12 ILE CB C 37.807 0.049 1 87 42 12 ILE CG1 C 27.632 0.090 1 88 42 12 ILE CG2 C 17.563 0.020 1 89 42 12 ILE CD1 C 12.104 0.010 1 90 42 12 ILE N N 123.167 0.030 1 91 43 13 SER H H 8.825 0.008 1 92 43 13 SER HA H 4.380 0.007 1 93 43 13 SER HB2 H 3.689 0.005 1 94 43 13 SER HB3 H 3.690 0.007 1 95 43 13 SER C C 175.019 0.000 1 96 43 13 SER CA C 59.766 0.121 1 97 43 13 SER CB C 64.191 0.179 1 98 43 13 SER N N 122.407 0.018 1 99 44 14 LYS H H 7.589 0.006 1 100 44 14 LYS HA H 4.524 0.010 1 101 44 14 LYS HB2 H 1.945 0.007 2 102 44 14 LYS HB3 H 1.663 0.010 2 103 44 14 LYS HG2 H 1.041 0.017 2 104 44 14 LYS HG3 H 1.139 0.011 2 105 44 14 LYS HD2 H 1.495 0.005 1 106 44 14 LYS HD3 H 1.495 0.005 1 107 44 14 LYS HE2 H 2.780 0.018 2 108 44 14 LYS HE3 H 2.788 0.023 2 109 44 14 LYS C C 171.639 0.000 1 110 44 14 LYS CA C 55.415 0.072 1 111 44 14 LYS CB C 34.938 0.060 1 112 44 14 LYS CG C 23.320 0.031 1 113 44 14 LYS CD C 29.630 0.028 1 114 44 14 LYS CE C 42.105 0.021 1 115 44 14 LYS N N 117.463 0.023 1 116 45 15 TYR H H 9.167 0.007 1 117 45 15 TYR HA H 5.475 0.010 1 118 45 15 TYR HB2 H 2.536 0.011 2 119 45 15 TYR HB3 H 2.402 0.010 2 120 45 15 TYR HD1 H 6.777 0.010 3 121 45 15 TYR HD2 H 6.777 0.010 3 122 45 15 TYR HE1 H 6.955 0.012 3 123 45 15 TYR HE2 H 6.955 0.012 3 124 45 15 TYR C C 175.266 0.000 1 125 45 15 TYR CA C 56.181 0.129 1 126 45 15 TYR CB C 41.757 0.046 1 127 45 15 TYR CD1 C 134.090 0.082 3 128 45 15 TYR CD2 C 134.090 0.082 3 129 45 15 TYR CE1 C 118.804 0.051 3 130 45 15 TYR CE2 C 118.804 0.051 3 131 45 15 TYR N N 116.924 0.021 1 132 46 16 ILE H H 9.218 0.011 1 133 46 16 ILE HA H 4.826 0.026 1 134 46 16 ILE HB H 1.546 0.007 1 135 46 16 ILE HG2 H 0.654 0.008 1 136 46 16 ILE HD1 H 0.666 0.014 1 137 46 16 ILE C C 174.202 0.000 1 138 46 16 ILE CA C 60.222 0.084 1 139 46 16 ILE CB C 40.794 0.069 1 140 46 16 ILE CG1 C 27.428 0.000 1 141 46 16 ILE CG2 C 17.375 0.099 1 142 46 16 ILE CD1 C 13.572 0.037 1 143 46 16 ILE N N 121.113 0.014 1 144 47 17 LEU H H 8.953 0.005 1 145 47 17 LEU HA H 5.491 0.010 1 146 47 17 LEU HB2 H 1.074 0.015 2 147 47 17 LEU HB3 H 1.656 0.021 2 148 47 17 LEU HG H 0.847 0.004 1 149 47 17 LEU HD1 H 1.001 0.013 1 150 47 17 LEU HD2 H 1.001 0.013 1 151 47 17 LEU C C 175.161 0.000 1 152 47 17 LEU CA C 52.941 0.122 1 153 47 17 LEU CB C 46.040 0.053 1 154 47 17 LEU CG C 27.176 0.036 1 155 47 17 LEU CD1 C 24.490 0.020 1 156 47 17 LEU CD2 C 24.490 0.020 1 157 47 17 LEU N N 129.895 0.012 1 158 48 18 ARG H H 9.274 0.010 1 159 48 18 ARG HA H 6.054 0.007 1 160 48 18 ARG HB2 H 1.714 0.009 2 161 48 18 ARG HB3 H 1.252 0.009 2 162 48 18 ARG HG2 H 1.349 0.007 2 163 48 18 ARG HG3 H 1.252 0.012 2 164 48 18 ARG HD2 H 2.293 0.006 2 165 48 18 ARG HD3 H 2.474 0.005 2 166 48 18 ARG HE H 6.912 0.008 1 167 48 18 ARG C C 176.062 0.000 1 168 48 18 ARG CA C 53.752 0.061 1 169 48 18 ARG CB C 34.692 0.109 1 170 48 18 ARG CG C 27.502 0.051 1 171 48 18 ARG CD C 43.372 0.049 1 172 48 18 ARG N N 121.994 0.023 1 173 48 18 ARG NE N 83.232 0.000 1 174 49 19 TRP H H 9.041 0.008 1 175 49 19 TRP HA H 6.580 0.013 1 176 49 19 TRP HB2 H 3.838 0.018 2 177 49 19 TRP HB3 H 3.213 0.014 2 178 49 19 TRP HD1 H 6.741 0.010 1 179 49 19 TRP HE1 H 10.163 0.005 1 180 49 19 TRP HE3 H 6.986 0.033 1 181 49 19 TRP HZ2 H 7.557 0.007 1 182 49 19 TRP HZ3 H 6.726 0.018 1 183 49 19 TRP HH2 H 7.186 0.015 1 184 49 19 TRP C C 174.686 0.000 1 185 49 19 TRP CA C 57.963 0.060 1 186 49 19 TRP CB C 33.321 0.064 1 187 49 19 TRP CD1 C 125.245 0.118 1 188 49 19 TRP CE3 C 119.960 0.000 1 189 49 19 TRP CZ2 C 115.253 0.086 1 190 49 19 TRP CH2 C 124.199 0.110 1 191 49 19 TRP N N 119.740 0.012 1 192 49 19 TRP NE1 N 129.238 0.019 1 193 50 20 ARG H H 8.909 0.005 1 194 50 20 ARG HA H 5.143 0.009 1 195 50 20 ARG HB2 H 1.444 0.010 2 196 50 20 ARG HB3 H 1.290 0.011 2 197 50 20 ARG HD2 H 3.426 0.010 2 198 50 20 ARG HD3 H 3.000 0.004 2 199 50 20 ARG HE H 6.528 0.002 1 200 50 20 ARG C C 172.183 0.000 1 201 50 20 ARG CA C 54.507 0.000 1 202 50 20 ARG CB C 30.452 0.047 1 203 50 20 ARG CG C 23.744 0.000 1 204 50 20 ARG CD C 43.161 0.000 1 205 50 20 ARG N N 116.883 0.015 1 206 50 20 ARG NE N 87.185 0.017 1 207 51 21 PRO HD2 H 3.418 0.008 1 208 51 21 PRO HD3 H 3.418 0.008 1 209 51 21 PRO C C 176.565 0.000 1 210 51 21 PRO CA C 63.674 0.000 1 211 51 21 PRO CB C 31.219 0.000 1 212 51 21 PRO CG C 28.111 0.000 1 213 51 21 PRO CD C 50.509 0.000 1 214 52 22 LYS H H 9.124 0.012 1 215 52 22 LYS HA H 3.799 0.006 1 216 52 22 LYS HB2 H 1.505 0.009 2 217 52 22 LYS HB3 H 1.255 0.008 2 218 52 22 LYS HG2 H 1.281 0.018 2 219 52 22 LYS HG3 H 1.229 0.029 2 220 52 22 LYS HD2 H 1.500 0.004 1 221 52 22 LYS HD3 H 1.499 0.004 1 222 52 22 LYS HE2 H 2.879 0.010 1 223 52 22 LYS HE3 H 2.879 0.010 1 224 52 22 LYS C C 177.040 0.000 1 225 52 22 LYS CA C 58.260 0.125 1 226 52 22 LYS CB C 32.989 0.046 1 227 52 22 LYS CG C 25.461 0.129 1 228 52 22 LYS CD C 29.642 0.022 1 229 52 22 LYS CE C 42.084 0.001 1 230 52 22 LYS N N 126.941 0.020 1 231 53 23 ASN H H 8.711 0.008 1 232 53 23 ASN HA H 4.414 0.008 1 233 53 23 ASN HB2 H 2.907 0.010 1 234 53 23 ASN HB3 H 2.907 0.010 1 235 53 23 ASN HD21 H 7.554 0.013 1 236 53 23 ASN HD22 H 6.872 0.004 1 237 53 23 ASN C C 174.336 0.000 1 238 53 23 ASN CA C 54.380 0.126 1 239 53 23 ASN CB C 37.284 0.061 1 240 53 23 ASN N N 117.939 0.022 1 241 53 23 ASN ND2 N 112.846 0.013 1 242 54 24 SER H H 7.568 0.008 1 243 54 24 SER HA H 4.453 0.004 1 244 54 24 SER HB2 H 3.548 0.005 2 245 54 24 SER HB3 H 3.790 0.009 2 246 54 24 SER C C 174.290 0.000 1 247 54 24 SER CA C 57.672 0.071 1 248 54 24 SER CB C 65.014 0.141 1 249 54 24 SER N N 113.565 0.018 1 250 55 25 VAL H H 8.070 0.005 1 251 55 25 VAL HA H 4.353 0.013 1 252 55 25 VAL HB H 2.299 0.005 1 253 55 25 VAL HG1 H 0.835 0.010 2 254 55 25 VAL HG2 H 0.779 0.014 2 255 55 25 VAL C C 176.852 0.000 1 256 55 25 VAL CA C 61.108 0.117 1 257 55 25 VAL CB C 31.602 0.195 1 258 55 25 VAL CG1 C 21.406 0.004 2 259 55 25 VAL CG2 C 18.849 0.010 2 260 55 25 VAL N N 115.306 0.016 1 261 56 26 GLY H H 7.931 0.005 1 262 56 26 GLY HA2 H 3.731 0.008 2 263 56 26 GLY HA3 H 4.086 0.006 2 264 56 26 GLY C C 173.094 0.000 1 265 56 26 GLY CA C 44.385 0.139 1 266 56 26 GLY N N 110.594 0.009 1 267 57 27 ARG H H 8.160 0.013 1 268 57 27 ARG HA H 4.194 0.004 1 269 57 27 ARG HB2 H 1.816 0.008 2 270 57 27 ARG HB3 H 1.709 0.014 2 271 57 27 ARG HG2 H 1.684 0.010 1 272 57 27 ARG HG3 H 1.684 0.010 1 273 57 27 ARG HD2 H 3.204 0.005 1 274 57 27 ARG HD3 H 3.204 0.005 1 275 57 27 ARG C C 177.059 0.000 1 276 57 27 ARG CA C 56.261 0.102 1 277 57 27 ARG CB C 30.990 0.101 1 278 57 27 ARG CG C 27.165 0.019 1 279 57 27 ARG CD C 43.401 0.014 1 280 57 27 ARG N N 118.792 0.008 1 281 58 28 TRP H H 8.358 0.014 1 282 58 28 TRP HA H 4.157 0.012 1 283 58 28 TRP HB2 H 2.802 0.006 2 284 58 28 TRP HB3 H 3.006 0.010 2 285 58 28 TRP HD1 H 7.308 0.010 1 286 58 28 TRP HE1 H 10.049 0.008 1 287 58 28 TRP HE3 H 7.262 0.016 1 288 58 28 TRP HZ2 H 7.309 0.005 1 289 58 28 TRP HZ3 H 6.940 0.012 1 290 58 28 TRP HH2 H 6.951 0.008 1 291 58 28 TRP C C 177.901 0.000 1 292 58 28 TRP CA C 57.994 0.032 1 293 58 28 TRP CB C 29.368 0.069 1 294 58 28 TRP CD1 C 128.328 0.103 1 295 58 28 TRP CE3 C 119.864 0.072 1 296 58 28 TRP CZ2 C 114.897 0.092 1 297 58 28 TRP CZ3 C 121.705 0.087 1 298 58 28 TRP CH2 C 124.527 0.107 1 299 58 28 TRP N N 122.164 0.009 1 300 58 28 TRP NE1 N 130.487 0.019 1 301 59 29 LYS H H 8.406 0.011 1 302 59 29 LYS HA H 4.175 0.012 1 303 59 29 LYS HB2 H 0.298 0.006 2 304 59 29 LYS HB3 H 0.681 0.007 2 305 59 29 LYS HG2 H 1.224 0.020 2 306 59 29 LYS HG3 H 1.298 0.018 2 307 59 29 LYS HD2 H 1.704 0.009 2 308 59 29 LYS HD3 H 1.721 0.014 2 309 59 29 LYS HE2 H 3.113 0.005 1 310 59 29 LYS HE3 H 3.113 0.005 1 311 59 29 LYS C C 174.984 0.000 1 312 59 29 LYS CA C 56.055 0.119 1 313 59 29 LYS CB C 32.288 0.075 1 314 59 29 LYS CG C 25.807 0.091 1 315 59 29 LYS CD C 29.023 0.051 1 316 59 29 LYS CE C 42.558 0.029 1 317 59 29 LYS N N 124.612 0.017 1 318 60 30 GLU H H 7.809 0.005 1 319 60 30 GLU HA H 5.490 0.007 1 320 60 30 GLU HB2 H 1.724 0.007 1 321 60 30 GLU HB3 H 1.724 0.007 1 322 60 30 GLU HG2 H 1.924 0.019 2 323 60 30 GLU HG3 H 1.901 0.009 2 324 60 30 GLU C C 175.276 0.000 1 325 60 30 GLU CA C 54.654 0.127 1 326 60 30 GLU CB C 34.943 0.018 1 327 60 30 GLU CG C 36.972 0.022 1 328 60 30 GLU N N 117.080 0.015 1 329 61 31 ALA H H 9.318 0.011 1 330 61 31 ALA HA H 4.720 0.033 1 331 61 31 ALA HB H 1.192 0.006 1 332 61 31 ALA C C 175.314 0.000 1 333 61 31 ALA CA C 51.530 0.155 1 334 61 31 ALA CB C 22.648 0.035 1 335 61 31 ALA N N 126.170 0.012 1 336 62 32 THR H H 8.468 0.005 1 337 62 32 THR HA H 4.977 0.010 1 338 62 32 THR HB H 3.982 0.005 1 339 62 32 THR HG2 H 1.128 0.003 1 340 62 32 THR C C 174.196 0.000 1 341 62 32 THR CA C 62.412 0.096 1 342 62 32 THR CB C 69.686 0.151 1 343 62 32 THR CG2 C 21.721 0.024 1 344 62 32 THR N N 116.804 0.024 1 345 63 33 ILE H H 9.609 0.007 1 346 63 33 ILE HA H 4.859 0.021 1 347 63 33 ILE HB H 1.946 0.007 1 348 63 33 ILE HG12 H 1.367 0.010 2 349 63 33 ILE HG13 H 1.282 0.010 2 350 63 33 ILE HG2 H 1.345 0.004 1 351 63 33 ILE HD1 H 0.565 0.008 1 352 63 33 ILE C C 173.001 0.000 1 353 63 33 ILE CA C 58.935 0.021 1 354 63 33 ILE CB C 42.498 0.068 1 355 63 33 ILE CG1 C 30.184 0.044 1 356 63 33 ILE CG2 C 20.169 0.043 1 357 63 33 ILE CD1 C 16.195 0.017 1 358 63 33 ILE N N 130.205 0.023 1 359 64 34 PRO HA H 4.594 0.007 1 360 64 34 PRO HB2 H 2.635 0.009 2 361 64 34 PRO HB3 H 2.027 0.016 2 362 64 34 PRO HG2 H 2.182 0.007 1 363 64 34 PRO HG3 H 2.182 0.007 1 364 64 34 PRO HD2 H 3.959 0.018 1 365 64 34 PRO HD3 H 3.959 0.018 1 366 64 34 PRO C C 177.478 0.000 1 367 64 34 PRO CA C 63.617 0.100 1 368 64 34 PRO CB C 33.423 0.074 1 369 64 34 PRO CG C 27.774 0.045 1 370 64 34 PRO CD C 51.274 0.112 1 371 65 35 GLY H H 7.743 0.006 1 372 65 35 GLY HA2 H 3.891 0.010 2 373 65 35 GLY HA3 H 3.715 0.014 2 374 65 35 GLY C C 173.170 0.000 1 375 65 35 GLY CA C 47.034 0.115 1 376 65 35 GLY N N 104.026 0.027 1 377 66 36 HIS H H 7.733 0.012 1 378 66 36 HIS HA H 4.869 0.011 1 379 66 36 HIS HB2 H 2.929 0.005 2 380 66 36 HIS HB3 H 3.417 0.005 2 381 66 36 HIS HD2 H 6.964 0.009 1 382 66 36 HIS HE1 H 7.548 0.000 1 383 66 36 HIS C C 175.105 0.000 1 384 66 36 HIS CA C 56.382 0.015 1 385 66 36 HIS CB C 30.218 0.065 1 386 66 36 HIS N N 114.317 0.027 1 387 67 37 LEU H H 7.661 0.008 1 388 67 37 LEU HA H 4.433 0.012 1 389 67 37 LEU HB2 H 1.841 0.006 2 390 67 37 LEU HB3 H 1.456 0.008 2 391 67 37 LEU HG H 0.946 0.004 1 392 67 37 LEU HD1 H 0.785 0.014 1 393 67 37 LEU HD2 H 0.785 0.014 1 394 67 37 LEU C C 176.021 0.000 1 395 67 37 LEU CA C 54.432 0.000 1 396 67 37 LEU CB C 43.276 0.031 1 397 67 37 LEU CG C 25.465 0.032 1 398 67 37 LEU CD1 C 22.820 0.036 1 399 67 37 LEU CD2 C 22.820 0.036 1 400 67 37 LEU N N 123.864 0.007 1 401 68 38 ASN H H 7.611 0.013 1 402 68 38 ASN HA H 3.648 0.009 1 403 68 38 ASN HB2 H 2.177 0.009 2 404 68 38 ASN HB3 H 2.304 0.010 2 405 68 38 ASN HD21 H 7.111 0.005 1 406 68 38 ASN HD22 H 6.529 0.015 1 407 68 38 ASN C C 172.363 0.000 1 408 68 38 ASN CA C 51.503 0.135 1 409 68 38 ASN CB C 38.860 0.073 1 410 68 38 ASN N N 113.603 0.016 1 411 68 38 ASN ND2 N 111.271 0.047 1 412 69 39 SER H H 6.492 0.009 1 413 69 39 SER HA H 4.590 0.010 1 414 69 39 SER HB2 H 3.401 0.016 2 415 69 39 SER HB3 H 3.380 0.011 2 416 69 39 SER C C 172.725 0.000 1 417 69 39 SER CA C 56.836 0.102 1 418 69 39 SER CB C 66.382 0.089 1 419 69 39 SER N N 108.989 0.013 1 420 70 40 TYR H H 8.690 0.007 1 421 70 40 TYR HA H 4.383 0.008 1 422 70 40 TYR HB2 H 3.236 0.008 2 423 70 40 TYR HB3 H 2.488 0.008 2 424 70 40 TYR HD1 H 6.829 0.013 3 425 70 40 TYR HD2 H 6.829 0.013 3 426 70 40 TYR HE1 H 6.711 0.010 3 427 70 40 TYR HE2 H 6.711 0.010 3 428 70 40 TYR C C 173.274 0.000 1 429 70 40 TYR CA C 59.432 0.142 1 430 70 40 TYR CB C 43.029 0.073 1 431 70 40 TYR CD1 C 133.379 0.095 3 432 70 40 TYR CD2 C 133.379 0.095 3 433 70 40 TYR CE1 C 118.630 0.092 3 434 70 40 TYR CE2 C 118.630 0.092 3 435 70 40 TYR N N 119.132 0.013 1 436 71 41 THR H H 7.280 0.007 1 437 71 41 THR HA H 4.725 0.022 1 438 71 41 THR HB H 3.621 0.007 1 439 71 41 THR HG2 H 0.785 0.009 1 440 71 41 THR C C 172.592 0.000 1 441 71 41 THR CA C 61.803 0.025 1 442 71 41 THR CB C 68.875 0.135 1 443 71 41 THR CG2 C 20.603 0.067 1 444 71 41 THR N N 124.062 0.019 1 445 72 42 ILE H H 8.616 0.009 1 446 72 42 ILE HA H 3.587 0.007 1 447 72 42 ILE HB H 1.053 0.012 1 448 72 42 ILE HG12 H -0.223 0.012 2 449 72 42 ILE HG13 H 1.194 0.008 2 450 72 42 ILE HG2 H -0.052 0.004 1 451 72 42 ILE HD1 H -0.202 0.014 1 452 72 42 ILE C C 174.575 0.000 1 453 72 42 ILE CA C 62.117 0.154 1 454 72 42 ILE CB C 38.576 0.049 1 455 72 42 ILE CG1 C 26.875 0.066 1 456 72 42 ILE CG2 C 17.434 0.035 1 457 72 42 ILE CD1 C 13.348 0.035 1 458 72 42 ILE N N 128.396 0.012 1 459 73 43 LYS H H 7.946 0.005 1 460 73 43 LYS HA H 4.836 0.018 1 461 73 43 LYS HB2 H 1.629 0.008 2 462 73 43 LYS HB3 H 1.904 0.013 2 463 73 43 LYS HG2 H 1.239 0.008 1 464 73 43 LYS HG3 H 1.238 0.007 1 465 73 43 LYS HD2 H 1.902 0.015 2 466 73 43 LYS HD3 H 1.610 0.011 2 467 73 43 LYS HE2 H 2.863 0.005 1 468 73 43 LYS HE3 H 2.863 0.005 1 469 73 43 LYS C C 176.861 0.000 1 470 73 43 LYS CA C 54.535 0.054 1 471 73 43 LYS CB C 35.155 0.020 1 472 73 43 LYS CG C 25.528 0.041 1 473 73 43 LYS CD C 29.275 0.055 1 474 73 43 LYS CE C 42.033 0.017 1 475 73 43 LYS N N 125.295 0.022 1 476 74 44 GLY H H 8.790 0.005 1 477 74 44 GLY HA2 H 3.902 0.006 2 478 74 44 GLY HA3 H 4.044 0.008 2 479 74 44 GLY C C 175.526 0.000 1 480 74 44 GLY CA C 46.614 0.158 1 481 74 44 GLY N N 107.892 0.013 1 482 75 45 LEU H H 8.668 0.010 1 483 75 45 LEU HA H 4.380 0.008 1 484 75 45 LEU HB2 H 1.265 0.015 1 485 75 45 LEU HB3 H 1.265 0.015 1 486 75 45 LEU HG H 0.420 0.015 1 487 75 45 LEU HD1 H 0.091 0.006 1 488 75 45 LEU HD2 H 0.091 0.006 1 489 75 45 LEU C C 175.964 0.000 1 490 75 45 LEU CA C 53.915 0.146 1 491 75 45 LEU CB C 42.430 0.025 1 492 75 45 LEU CG C 27.108 0.009 1 493 75 45 LEU CD1 C 20.166 0.067 1 494 75 45 LEU CD2 C 20.166 0.067 1 495 75 45 LEU N N 120.816 0.018 1 496 76 46 LYS H H 8.311 0.004 1 497 76 46 LYS HA H 4.871 0.006 1 498 76 46 LYS HB2 H 1.869 0.024 2 499 76 46 LYS HB3 H 1.752 0.008 2 500 76 46 LYS HG2 H 1.556 0.014 2 501 76 46 LYS HG3 H 1.500 0.017 2 502 76 46 LYS HD2 H 1.703 0.003 1 503 76 46 LYS HD3 H 1.703 0.003 1 504 76 46 LYS HE2 H 3.024 0.003 1 505 76 46 LYS HE3 H 3.024 0.003 1 506 76 46 LYS C C 174.660 0.000 1 507 76 46 LYS CA C 53.094 0.000 1 508 76 46 LYS CB C 33.798 0.043 1 509 76 46 LYS CG C 24.846 0.023 1 510 76 46 LYS CD C 29.272 0.108 1 511 76 46 LYS CE C 42.278 0.081 1 512 76 46 LYS N N 120.495 0.029 1 513 78 48 GLY HA2 H 4.078 0.009 2 514 78 48 GLY HA3 H 3.745 0.007 2 515 78 48 GLY C C 173.833 0.000 1 516 78 48 GLY CA C 46.207 0.168 1 517 79 49 VAL H H 7.368 0.004 1 518 79 49 VAL HA H 3.972 0.004 1 519 79 49 VAL HB H 1.999 0.023 1 520 79 49 VAL HG1 H 0.776 0.009 2 521 79 49 VAL HG2 H 0.237 0.022 2 522 79 49 VAL C C 175.080 0.000 1 523 79 49 VAL CA C 62.049 0.126 1 524 79 49 VAL CB C 33.853 0.008 1 525 79 49 VAL CG1 C 22.893 0.017 2 526 79 49 VAL CG2 C 20.291 0.026 2 527 79 49 VAL N N 121.696 0.018 1 528 80 50 VAL HA H 4.219 0.007 1 529 80 50 VAL HB H 1.798 0.012 1 530 80 50 VAL HG1 H 0.889 0.025 1 531 80 50 VAL HG2 H 0.889 0.025 1 532 80 50 VAL C C 175.221 0.000 1 533 80 50 VAL CA C 62.321 0.163 1 534 80 50 VAL CB C 31.638 0.070 1 535 80 50 VAL CG1 C 21.174 0.084 1 536 80 50 VAL CG2 C 21.174 0.084 1 537 81 51 TYR H H 9.382 0.008 1 538 81 51 TYR HA H 4.397 0.010 1 539 81 51 TYR HB2 H 0.824 0.013 2 540 81 51 TYR HB3 H 1.848 0.011 2 541 81 51 TYR HD1 H 6.990 0.009 3 542 81 51 TYR HD2 H 6.990 0.009 3 543 81 51 TYR HE1 H 6.789 0.039 3 544 81 51 TYR HE2 H 6.789 0.039 3 545 81 51 TYR C C 174.482 0.000 1 546 81 51 TYR CA C 57.934 0.139 1 547 81 51 TYR CB C 40.359 0.059 1 548 81 51 TYR CD1 C 133.044 0.130 3 549 81 51 TYR CD2 C 133.044 0.130 3 550 81 51 TYR CE1 C 119.865 0.000 3 551 81 51 TYR CE2 C 119.865 0.000 3 552 81 51 TYR N N 128.886 0.017 1 553 82 52 GLU H H 8.922 0.007 1 554 82 52 GLU HA H 5.096 0.019 1 555 82 52 GLU HB2 H 1.888 0.018 2 556 82 52 GLU HB3 H 2.160 0.015 2 557 82 52 GLU HG2 H 2.268 0.007 2 558 82 52 GLU HG3 H 2.157 0.012 2 559 82 52 GLU C C 174.774 0.000 1 560 82 52 GLU CA C 54.263 0.086 1 561 82 52 GLU CB C 32.654 0.062 1 562 82 52 GLU CG C 36.132 0.033 1 563 82 52 GLU N N 117.634 0.040 1 564 83 53 GLY H H 9.070 0.011 1 565 83 53 GLY HA2 H 2.643 0.011 2 566 83 53 GLY HA3 H 5.805 0.014 2 567 83 53 GLY C C 174.194 0.000 1 568 83 53 GLY CA C 43.038 0.091 1 569 83 53 GLY N N 109.129 0.022 1 570 84 54 GLN H H 9.260 0.005 1 571 84 54 GLN HA H 5.138 0.016 1 572 84 54 GLN HB2 H 1.548 0.009 1 573 84 54 GLN HB3 H 1.548 0.009 1 574 84 54 GLN HG2 H 2.006 0.010 1 575 84 54 GLN HG3 H 2.006 0.010 1 576 84 54 GLN HE21 H 6.755 0.028 1 577 84 54 GLN HE22 H 6.487 0.006 1 578 84 54 GLN C C 173.916 0.000 1 579 84 54 GLN CA C 54.468 0.141 1 580 84 54 GLN CB C 32.612 0.031 1 581 84 54 GLN CG C 33.568 0.093 1 582 84 54 GLN N N 118.772 0.017 1 583 84 54 GLN NE2 N 110.164 0.031 1 584 85 55 LEU H H 9.127 0.005 1 585 85 55 LEU HA H 5.117 0.008 1 586 85 55 LEU HB2 H 1.715 0.006 2 587 85 55 LEU HB3 H 0.907 0.006 2 588 85 55 LEU HG H -0.112 0.007 1 589 85 55 LEU HD1 H -0.242 0.013 2 590 85 55 LEU HD2 H -0.261 0.027 2 591 85 55 LEU C C 174.673 0.000 1 592 85 55 LEU CA C 53.860 0.059 1 593 85 55 LEU CB C 44.592 0.049 1 594 85 55 LEU CG C 25.887 0.052 1 595 85 55 LEU CD1 C 21.889 0.034 2 596 85 55 LEU CD2 C 21.830 0.054 2 597 85 55 LEU N N 124.432 0.009 1 598 86 56 ILE H H 9.821 0.024 1 599 86 56 ILE HA H 5.014 0.011 1 600 86 56 ILE HB H 1.890 0.011 1 601 86 56 ILE HG12 H 0.885 0.013 2 602 86 56 ILE HG13 H 1.369 0.009 2 603 86 56 ILE HG2 H 0.650 0.006 1 604 86 56 ILE HD1 H 0.601 0.015 1 605 86 56 ILE C C 175.958 0.000 1 606 86 56 ILE CA C 60.186 0.040 1 607 86 56 ILE CB C 39.640 0.058 1 608 86 56 ILE CG1 C 28.068 0.075 1 609 86 56 ILE CG2 C 17.592 0.063 1 610 86 56 ILE CD1 C 13.573 0.016 1 611 86 56 ILE N N 130.432 0.017 1 612 87 57 SER H H 9.115 0.004 1 613 87 57 SER HA H 4.603 0.016 1 614 87 57 SER HB2 H 3.701 0.010 1 615 87 57 SER HB3 H 3.702 0.011 1 616 87 57 SER C C 173.629 0.000 1 617 87 57 SER CA C 56.488 0.137 1 618 87 57 SER CB C 64.712 0.190 1 619 87 57 SER N N 121.654 0.039 1 620 88 58 ILE H H 8.164 0.006 1 621 88 58 ILE HA H 4.402 0.009 1 622 88 58 ILE HB H 1.792 0.008 1 623 88 58 ILE HG12 H 1.245 0.012 2 624 88 58 ILE HG13 H 0.948 0.009 2 625 88 58 ILE HG2 H 0.803 0.009 1 626 88 58 ILE HD1 H 0.636 0.006 1 627 88 58 ILE C C 175.577 0.000 1 628 88 58 ILE CA C 60.844 0.069 1 629 88 58 ILE CB C 37.581 0.115 1 630 88 58 ILE CG1 C 27.614 0.057 1 631 88 58 ILE CG2 C 17.332 0.027 1 632 88 58 ILE CD1 C 12.850 0.040 1 633 88 58 ILE N N 124.646 0.021 1 634 89 59 GLN H H 8.514 0.012 1 635 89 59 GLN HA H 4.754 0.016 1 636 89 59 GLN HB2 H 2.363 0.028 2 637 89 59 GLN HB3 H 1.950 0.011 2 638 89 59 GLN HG2 H 2.281 0.011 2 639 89 59 GLN HG3 H 2.417 0.018 2 640 89 59 GLN HE21 H 7.458 0.005 1 641 89 59 GLN HE22 H 6.887 0.014 1 642 89 59 GLN C C 177.078 0.000 1 643 89 59 GLN CA C 55.252 0.000 1 644 89 59 GLN CB C 30.250 0.075 1 645 89 59 GLN CG C 34.064 0.052 1 646 89 59 GLN N N 125.496 0.024 1 647 89 59 GLN NE2 N 111.449 0.033 1 648 90 60 GLN H H 8.475 0.011 1 649 90 60 GLN HA H 3.921 0.005 1 650 90 60 GLN HB2 H 1.676 0.008 2 651 90 60 GLN HB3 H 1.829 0.006 2 652 90 60 GLN HG2 H 1.836 0.008 2 653 90 60 GLN HG3 H 1.979 0.008 2 654 90 60 GLN HE21 H 6.761 0.011 1 655 90 60 GLN HE22 H 7.250 0.006 1 656 90 60 GLN C C 176.393 0.000 1 657 90 60 GLN CA C 58.395 0.074 1 658 90 60 GLN CB C 28.751 0.138 1 659 90 60 GLN CG C 33.026 0.122 1 660 90 60 GLN N N 120.841 0.017 1 661 90 60 GLN NE2 N 111.225 0.020 1 662 91 61 TYR H H 8.170 0.009 1 663 91 61 TYR HA H 4.585 0.010 1 664 91 61 TYR HB2 H 3.312 0.005 2 665 91 61 TYR HB3 H 3.064 0.020 2 666 91 61 TYR HD1 H 7.131 0.006 3 667 91 61 TYR HD2 H 7.131 0.006 3 668 91 61 TYR HE1 H 6.813 0.006 3 669 91 61 TYR HE2 H 6.813 0.006 3 670 91 61 TYR C C 176.485 0.000 1 671 91 61 TYR CA C 58.034 0.065 1 672 91 61 TYR CB C 36.683 0.030 1 673 91 61 TYR CD1 C 133.263 0.079 3 674 91 61 TYR CD2 C 133.263 0.079 3 675 91 61 TYR CE1 C 118.533 0.085 3 676 91 61 TYR CE2 C 118.533 0.085 3 677 91 61 TYR N N 115.614 0.052 1 678 92 62 GLY H H 7.974 0.007 1 679 92 62 GLY HA2 H 4.248 0.012 2 680 92 62 GLY HA3 H 3.564 0.009 2 681 92 62 GLY C C 174.218 0.000 1 682 92 62 GLY CA C 45.687 0.116 1 683 92 62 GLY N N 107.044 0.017 1 684 93 63 HIS H H 7.653 0.023 1 685 93 63 HIS HA H 4.461 0.008 1 686 93 63 HIS HB2 H 2.961 0.021 2 687 93 63 HIS HB3 H 3.062 0.018 2 688 93 63 HIS C C 174.269 0.000 1 689 93 63 HIS CA C 57.527 0.050 1 690 93 63 HIS CB C 31.240 0.189 1 691 93 63 HIS N N 120.306 0.068 1 692 94 64 GLN H H 7.990 0.036 1 693 94 64 GLN HA H 5.253 0.012 1 694 94 64 GLN HB2 H 1.756 0.019 2 695 94 64 GLN HB3 H 1.711 0.011 2 696 94 64 GLN HG2 H 2.231 0.008 2 697 94 64 GLN HG3 H 2.070 0.006 2 698 94 64 GLN HE21 H 7.201 0.007 1 699 94 64 GLN HE22 H 6.542 0.006 1 700 94 64 GLN C C 174.767 0.000 1 701 94 64 GLN CA C 54.381 0.069 1 702 94 64 GLN CB C 31.484 0.070 1 703 94 64 GLN CG C 33.473 0.059 1 704 94 64 GLN N N 123.232 0.118 1 705 94 64 GLN NE2 N 109.565 0.019 1 706 95 65 GLU H H 8.145 0.009 1 707 95 65 GLU HA H 4.620 0.014 1 708 95 65 GLU HB2 H 1.849 0.008 2 709 95 65 GLU HB3 H 2.051 0.005 2 710 95 65 GLU HG2 H 2.210 0.004 1 711 95 65 GLU HG3 H 2.210 0.004 1 712 95 65 GLU C C 174.647 0.000 1 713 95 65 GLU CA C 55.238 0.000 1 714 95 65 GLU CB C 32.334 0.000 1 715 95 65 GLU CG C 36.156 0.000 1 716 95 65 GLU N N 121.141 0.024 1 717 96 66 VAL H H 8.762 0.005 1 718 96 66 VAL HA H 4.697 0.026 1 719 96 66 VAL HB H 1.949 0.014 1 720 96 66 VAL HG1 H 0.798 0.015 2 721 96 66 VAL HG2 H 0.726 0.013 2 722 96 66 VAL C C 175.286 0.000 1 723 96 66 VAL CA C 61.872 0.123 1 724 96 66 VAL CB C 34.423 0.061 1 725 96 66 VAL CG1 C 21.391 0.037 2 726 96 66 VAL CG2 C 20.382 0.203 2 727 96 66 VAL N N 123.111 0.070 1 728 97 67 THR HA H 4.714 0.014 1 729 97 67 THR HB H 4.006 0.017 1 730 97 67 THR HG2 H 1.345 0.003 1 731 97 67 THR C C 173.446 0.000 1 732 97 67 THR CA C 62.042 0.032 1 733 97 67 THR CB C 70.851 0.000 1 734 97 67 THR CG2 C 22.548 0.042 1 735 98 68 ARG H H 8.909 0.009 1 736 98 68 ARG HA H 5.220 0.012 1 737 98 68 ARG HB2 H 2.128 0.021 2 738 98 68 ARG HB3 H 1.825 0.013 2 739 98 68 ARG HG2 H 1.582 0.007 2 740 98 68 ARG HG3 H 1.731 0.017 2 741 98 68 ARG HD2 H 3.272 0.005 1 742 98 68 ARG HD3 H 3.272 0.005 1 743 98 68 ARG C C 175.420 0.000 1 744 98 68 ARG CA C 55.713 0.118 1 745 98 68 ARG CB C 32.238 0.099 1 746 98 68 ARG CG C 28.522 0.079 1 747 98 68 ARG CD C 43.341 0.047 1 748 98 68 ARG N N 127.479 0.018 1 749 99 69 PHE H H 8.480 0.006 1 750 99 69 PHE HA H 4.998 0.006 1 751 99 69 PHE HB2 H 3.259 0.009 2 752 99 69 PHE HB3 H 3.142 0.007 2 753 99 69 PHE HD1 H 6.997 0.006 3 754 99 69 PHE HD2 H 6.997 0.006 3 755 99 69 PHE HE1 H 6.831 0.012 3 756 99 69 PHE HE2 H 6.831 0.012 3 757 99 69 PHE HZ H 6.853 0.033 1 758 99 69 PHE C C 171.601 0.000 1 759 99 69 PHE CA C 56.631 0.039 1 760 99 69 PHE CB C 40.186 0.037 1 761 99 69 PHE CD1 C 133.073 0.081 3 762 99 69 PHE CD2 C 133.073 0.081 3 763 99 69 PHE CE1 C 130.365 0.112 3 764 99 69 PHE CE2 C 130.365 0.112 3 765 99 69 PHE N N 119.756 0.014 1 766 100 70 ASP H H 8.606 0.005 1 767 100 70 ASP HA H 5.783 0.008 1 768 100 70 ASP HB2 H 2.618 0.007 1 769 100 70 ASP HB3 H 2.619 0.007 1 770 100 70 ASP C C 176.368 0.000 1 771 100 70 ASP CA C 52.931 0.081 1 772 100 70 ASP CB C 43.540 0.039 1 773 100 70 ASP N N 120.153 0.014 1 774 101 71 PHE H H 8.872 0.014 1 775 101 71 PHE HA H 5.183 0.010 1 776 101 71 PHE HB2 H 3.417 0.008 2 777 101 71 PHE HB3 H 3.044 0.009 2 778 101 71 PHE HD1 H 6.720 0.008 3 779 101 71 PHE HD2 H 6.720 0.008 3 780 101 71 PHE HE1 H 6.654 0.004 3 781 101 71 PHE HE2 H 6.654 0.004 3 782 101 71 PHE HZ H 6.565 0.007 1 783 101 71 PHE C C 172.330 0.000 1 784 101 71 PHE CA C 57.356 0.066 1 785 101 71 PHE CB C 41.773 0.099 1 786 101 71 PHE CD1 C 133.053 0.128 3 787 101 71 PHE CD2 C 133.053 0.128 3 788 101 71 PHE CE1 C 130.653 0.061 3 789 101 71 PHE CE2 C 130.653 0.061 3 790 101 71 PHE N N 114.145 0.033 1 stop_ save_