data_17551 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of chicken ileal BABP in complex with glycochenodeoxycholic acid ; _BMRB_accession_number 17551 _BMRB_flat_file_name bmr17551.str _Entry_type original _Submission_date 2011-03-28 _Accession_date 2011-03-28 _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 Zanzoni Serena . . 2 Assfalg Michael . . 3 Giorgetti Alejandro . . 4 D'Onofrio Mariapina . . 5 Molinari Henriette . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 720 "13C chemical shifts" 472 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-10 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural requirements for cooperativity in ileal bile acid-binding proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21917914 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zanzoni Serena . . 2 Assfalg Michael . . 3 Giorgetti Alejandro . . 4 Molinari Mariapina . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 39307 _Page_last 39317 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cI-BABP-GCDA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cI-BABP $Protein GCDA_1 $CHO GCDA_2 $CHO stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Protein _Molecular_mass 14145.013 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; AFTGKYEFESDENYDDFVKK IGLPADKIEMGRNCKIVTEV VQNGNDFTWTQHFPGGRTTT NSFTIDKEADMETMGGRKFK ATVKMEGGKIVADFPNYHHT AEISGGKLVEISTSSGVVYK RTSKKIA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 THR 4 GLY 5 LYS 6 TYR 7 GLU 8 PHE 9 GLU 10 SER 11 ASP 12 GLU 13 ASN 14 TYR 15 ASP 16 ASP 17 PHE 18 VAL 19 LYS 20 LYS 21 ILE 22 GLY 23 LEU 24 PRO 25 ALA 26 ASP 27 LYS 28 ILE 29 GLU 30 MET 31 GLY 32 ARG 33 ASN 34 CYS 35 LYS 36 ILE 37 VAL 38 THR 39 GLU 40 VAL 41 VAL 42 GLN 43 ASN 44 GLY 45 ASN 46 ASP 47 PHE 48 THR 49 TRP 50 THR 51 GLN 52 HIS 53 PHE 54 PRO 55 GLY 56 GLY 57 ARG 58 THR 59 THR 60 THR 61 ASN 62 SER 63 PHE 64 THR 65 ILE 66 ASP 67 LYS 68 GLU 69 ALA 70 ASP 71 MET 72 GLU 73 THR 74 MET 75 GLY 76 GLY 77 ARG 78 LYS 79 PHE 80 LYS 81 ALA 82 THR 83 VAL 84 LYS 85 MET 86 GLU 87 GLY 88 GLY 89 LYS 90 ILE 91 VAL 92 ALA 93 ASP 94 PHE 95 PRO 96 ASN 97 TYR 98 HIS 99 HIS 100 THR 101 ALA 102 GLU 103 ILE 104 SER 105 GLY 106 GLY 107 LYS 108 LEU 109 VAL 110 GLU 111 ILE 112 SER 113 THR 114 SER 115 SER 116 GLY 117 VAL 118 VAL 119 TYR 120 LYS 121 ARG 122 THR 123 SER 124 LYS 125 LYS 126 ILE 127 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LBA "Solution Structure Of Chicken Ileal Babp In Complex With Glycochenodeoxycholic Acid" 100.00 136 100.00 100.00 2.48e-87 REF NP_001264629 "gastrotropin [Gallus gallus]" 100.00 128 99.21 100.00 4.15e-87 REF NP_001264630 "gastrotropin [Gallus gallus]" 100.00 128 99.21 100.00 4.15e-87 REF XP_003210329 "PREDICTED: gastrotropin [Meleagris gallopavo]" 100.00 128 97.64 98.43 3.31e-85 stop_ save_ ############# # Ligands # ############# save_CHO _Saveframe_category ligand _Mol_type "non-polymer (D-saccharide)" _Name_common "CHO (GLYCOCHENODEOXYCHOLIC ACID)" _BMRB_code . _PDB_code CHO _Molecular_mass 449.623 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 8 12:56:24 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? O24 O24 O . 0 . ? N25 N25 N . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? OT1 OT1 O . 0 . ? OT2 OT2 O . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H7 H7 H . 0 . ? HO7 HO7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H14 H14 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H20 H20 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H213 H213 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? HN HN H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? HOT HOT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C10 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 C10 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 O7 ? ? SING C7 C8 ? ? SING C7 H7 ? ? SING O7 HO7 ? ? SING C8 C9 ? ? SING C8 C14 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 H9 ? ? SING C10 C19 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C18 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C20 ? ? SING C17 H17 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 C21 ? ? SING C20 C22 ? ? SING C20 H20 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C21 H213 ? ? SING C22 C23 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? DOUB C24 O24 ? ? SING C24 N25 ? ? SING N25 C26 ? ? SING N25 HN ? ? SING C26 C27 ? ? SING C26 H261 ? ? SING C26 H262 ? ? DOUB C27 OT1 ? ? SING C27 OT2 ? ? SING OT2 HOT ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Protein chicken 9031 Eukaryota Metazoa Gallus gallus 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 $Protein 'recombinant technology' . . . SG pQE50 $CHO 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein 0.4 mM 'natural abundance' $CHO 1.6 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'phosphate buffer' 30 mM 'natural abundance' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein 0.8 mM '[U-100% 13C; U-100% 15N]' $CHO 3.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'phosphate buffer' 30 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein 0.8 mM '[U-100% 13C; U-100% 15N]' $CHO 3.2 mM 'natural abundance' D2O 100 % 'natural abundance' 'phosphate buffer' 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 8.0.a.30 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.1 loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_(H)CCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(C)CH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_13C-edited_13C-filtered_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited 13C-filtered NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'sodium phosphate buffer' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 30 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0 external direct . . . 1.0 TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.25144954 TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.101329 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cI-BABP _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 ALA HA H 4.315 0.040 1 2 1 1 ALA HB H 1.468 0.040 1 3 1 1 ALA C C 178.345 0.450 1 4 1 1 ALA N N 125.055 0.450 1 5 2 2 PHE H H 9.501 0.040 1 6 2 2 PHE HA H 4.205 0.040 1 7 2 2 PHE HB2 H 3.232 0.040 2 8 2 2 PHE HB3 H 3.251 0.040 2 9 2 2 PHE HD1 H 7.554 0.040 3 10 2 2 PHE HD2 H 7.554 0.040 3 11 2 2 PHE HE1 H 7.321 0.040 3 12 2 2 PHE HE2 H 7.321 0.040 3 13 2 2 PHE HZ H 7.706 0.040 1 14 2 2 PHE C C 177.675 0.450 1 15 2 2 PHE CA C 59.748 0.450 1 16 2 2 PHE CB C 41.014 0.450 1 17 2 2 PHE N N 114.421 0.450 1 18 3 3 THR H H 7.721 0.040 1 19 3 3 THR HA H 4.021 0.040 1 20 3 3 THR HB H 4.200 0.040 1 21 3 3 THR HG2 H 1.488 0.040 1 22 3 3 THR C C 173.811 0.450 1 23 3 3 THR CA C 63.646 0.450 1 24 3 3 THR CB C 69.230 0.450 1 25 3 3 THR CG2 C 21.705 0.450 1 26 3 3 THR N N 118.304 0.450 1 27 4 4 GLY H H 8.881 0.040 1 28 4 4 GLY HA2 H 3.759 0.040 2 29 4 4 GLY HA3 H 3.921 0.040 2 30 4 4 GLY C C 169.382 0.450 1 31 4 4 GLY CA C 44.343 0.450 1 32 4 4 GLY N N 113.320 0.450 1 33 5 5 LYS H H 7.914 0.040 1 34 5 5 LYS HA H 5.255 0.040 1 35 5 5 LYS HB2 H 1.572 0.040 1 36 5 5 LYS HB3 H 1.572 0.040 1 37 5 5 LYS HG2 H 1.183 0.040 2 38 5 5 LYS HG3 H 1.369 0.040 2 39 5 5 LYS HD2 H 1.597 0.040 1 40 5 5 LYS HD3 H 1.597 0.040 1 41 5 5 LYS HE2 H 2.817 0.040 1 42 5 5 LYS HE3 H 2.817 0.040 1 43 5 5 LYS C C 174.306 0.450 1 44 5 5 LYS CA C 54.232 0.450 1 45 5 5 LYS CB C 35.137 0.450 1 46 5 5 LYS CD C 29.267 0.450 1 47 5 5 LYS CE C 41.525 0.450 1 48 5 5 LYS N N 120.330 0.450 1 49 6 6 TYR H H 9.736 0.040 1 50 6 6 TYR HA H 5.617 0.040 1 51 6 6 TYR HB2 H 2.673 0.040 2 52 6 6 TYR HB3 H 2.686 0.040 2 53 6 6 TYR HD1 H 6.729 0.040 3 54 6 6 TYR HD2 H 6.729 0.040 3 55 6 6 TYR HE1 H 6.519 0.040 3 56 6 6 TYR HE2 H 6.519 0.040 3 57 6 6 TYR C C 174.519 0.450 1 58 6 6 TYR CA C 55.158 0.450 1 59 6 6 TYR CB C 41.637 0.450 1 60 6 6 TYR N N 122.260 0.450 1 61 7 7 GLU H H 9.461 0.040 1 62 7 7 GLU HA H 5.096 0.040 1 63 7 7 GLU HB2 H 2.032 0.040 2 64 7 7 GLU HB3 H 2.033 0.040 2 65 7 7 GLU HG2 H 2.126 0.040 2 66 7 7 GLU HG3 H 2.346 0.040 2 67 7 7 GLU C C 174.888 0.450 1 68 7 7 GLU CA C 53.988 0.450 1 69 7 7 GLU CB C 33.716 0.450 1 70 7 7 GLU CG C 36.300 0.450 1 71 7 7 GLU N N 122.025 0.450 1 72 8 8 PHE H H 7.986 0.040 1 73 8 8 PHE HA H 4.599 0.040 1 74 8 8 PHE HB2 H 2.768 0.040 2 75 8 8 PHE HB3 H 3.546 0.040 2 76 8 8 PHE HD1 H 6.945 0.040 3 77 8 8 PHE HD2 H 6.945 0.040 3 78 8 8 PHE HE1 H 7.075 0.040 3 79 8 8 PHE HE2 H 7.075 0.040 3 80 8 8 PHE C C 172.999 0.450 1 81 8 8 PHE CA C 59.847 0.450 1 82 8 8 PHE CB C 40.687 0.450 1 83 8 8 PHE N N 126.529 0.450 1 84 9 9 GLU H H 9.151 0.040 1 85 9 9 GLU HA H 4.306 0.040 1 86 9 9 GLU HB2 H 1.784 0.040 2 87 9 9 GLU HB3 H 1.860 0.040 2 88 9 9 GLU HG2 H 1.937 0.040 2 89 9 9 GLU HG3 H 2.133 0.040 2 90 9 9 GLU C C 174.528 0.450 1 91 9 9 GLU CA C 56.545 0.450 1 92 9 9 GLU CB C 32.798 0.450 1 93 9 9 GLU CG C 36.474 0.450 1 94 9 9 GLU N N 129.046 0.450 1 95 10 10 SER H H 7.612 0.040 1 96 10 10 SER HA H 4.258 0.040 1 97 10 10 SER HB2 H 3.811 0.040 2 98 10 10 SER HB3 H 3.926 0.040 2 99 10 10 SER C C 171.216 0.450 1 100 10 10 SER CA C 57.930 0.450 1 101 10 10 SER CB C 64.720 0.450 1 102 10 10 SER N N 111.041 0.450 1 103 11 11 ASP H H 8.632 0.040 1 104 11 11 ASP HA H 5.500 0.040 1 105 11 11 ASP HB2 H 3.301 0.040 2 106 11 11 ASP HB3 H 3.598 0.040 2 107 11 11 ASP C C 174.845 0.450 1 108 11 11 ASP CA C 51.633 0.450 1 109 11 11 ASP N N 118.058 0.450 1 110 12 12 GLU H H 8.562 0.040 1 111 12 12 GLU HA H 4.782 0.040 1 112 12 12 GLU HB2 H 1.851 0.040 2 113 12 12 GLU HB3 H 2.033 0.040 2 114 12 12 GLU HG2 H 2.257 0.040 2 115 12 12 GLU HG3 H 1.451 0.040 2 116 12 12 GLU C C 175.293 0.450 1 117 12 12 GLU CB C 33.450 0.450 1 118 12 12 GLU CG C 35.987 0.450 1 119 12 12 GLU N N 117.523 0.450 1 120 13 13 ASN H H 9.110 0.040 1 121 13 13 ASN HA H 4.742 0.040 1 122 13 13 ASN HB2 H 3.283 0.040 2 123 13 13 ASN HB3 H 3.797 0.040 2 124 13 13 ASN HD21 H 7.127 0.040 1 125 13 13 ASN HD22 H 8.086 0.040 1 126 13 13 ASN C C 175.303 0.450 1 127 13 13 ASN CA C 53.373 0.450 1 128 13 13 ASN CB C 37.207 0.450 1 129 13 13 ASN N N 118.877 0.450 1 130 13 13 ASN ND2 N 112.467 0.450 1 131 14 14 TYR H H 8.731 0.040 1 132 14 14 TYR HA H 4.015 0.040 1 133 14 14 TYR HB2 H 2.996 0.040 2 134 14 14 TYR HB3 H 3.542 0.040 2 135 14 14 TYR HD1 H 7.022 0.040 3 136 14 14 TYR HD2 H 7.022 0.040 3 137 14 14 TYR HE1 H 6.520 0.040 3 138 14 14 TYR HE2 H 6.520 0.040 3 139 14 14 TYR C C 176.581 0.450 1 140 14 14 TYR CA C 62.797 0.450 1 141 14 14 TYR CB C 38.998 0.450 1 142 14 14 TYR N N 118.061 0.450 1 143 15 15 ASP H H 8.316 0.040 1 144 15 15 ASP HA H 4.112 0.040 1 145 15 15 ASP HB2 H 2.593 0.040 2 146 15 15 ASP HB3 H 2.623 0.040 2 147 15 15 ASP C C 178.333 0.450 1 148 15 15 ASP CA C 57.819 0.450 1 149 15 15 ASP CB C 40.410 0.450 1 150 15 15 ASP N N 115.317 0.450 1 151 16 16 ASP H H 8.449 0.040 1 152 16 16 ASP HA H 4.392 0.040 1 153 16 16 ASP HB2 H 2.567 0.040 2 154 16 16 ASP HB3 H 2.639 0.040 2 155 16 16 ASP C C 178.597 0.450 1 156 16 16 ASP CA C 56.348 0.450 1 157 16 16 ASP CB C 39.883 0.450 1 158 16 16 ASP N N 117.774 0.450 1 159 17 17 PHE H H 7.931 0.040 1 160 17 17 PHE HA H 4.068 0.040 1 161 17 17 PHE HB2 H 2.818 0.040 2 162 17 17 PHE HB3 H 3.063 0.040 2 163 17 17 PHE HD1 H 6.635 0.040 3 164 17 17 PHE HD2 H 6.635 0.040 3 165 17 17 PHE HE1 H 7.042 0.040 3 166 17 17 PHE HE2 H 7.042 0.040 3 167 17 17 PHE C C 176.755 0.450 1 168 17 17 PHE CA C 61.840 0.450 1 169 17 17 PHE CB C 39.794 0.450 1 170 17 17 PHE N N 120.363 0.450 1 171 18 18 VAL H H 8.294 0.040 1 172 18 18 VAL HA H 3.595 0.040 1 173 18 18 VAL HB H 1.794 0.040 1 174 18 18 VAL HG1 H 0.720 0.040 2 175 18 18 VAL HG2 H 0.390 0.040 2 176 18 18 VAL C C 178.434 0.450 1 177 18 18 VAL CA C 64.697 0.450 1 178 18 18 VAL CB C 29.602 0.450 1 179 18 18 VAL CG1 C 17.930 0.450 2 180 18 18 VAL CG2 C 21.913 0.450 2 181 18 18 VAL N N 110.180 0.450 1 182 19 19 LYS H H 7.382 0.040 1 183 19 19 LYS HA H 4.108 0.040 1 184 19 19 LYS HB2 H 1.875 0.040 2 185 19 19 LYS HB3 H 1.873 0.040 2 186 19 19 LYS HG2 H 1.388 0.040 2 187 19 19 LYS HG3 H 1.569 0.040 2 188 19 19 LYS HD2 H 1.692 0.040 1 189 19 19 LYS HD3 H 1.692 0.040 1 190 19 19 LYS HE2 H 2.995 0.040 1 191 19 19 LYS HE3 H 2.995 0.040 1 192 19 19 LYS C C 179.796 0.450 1 193 19 19 LYS CA C 58.320 0.450 1 194 19 19 LYS CB C 31.918 0.450 1 195 19 19 LYS CG C 24.896 0.450 1 196 19 19 LYS CE C 41.622 0.450 1 197 19 19 LYS N N 119.749 0.450 1 198 20 20 LYS H H 7.718 0.040 1 199 20 20 LYS HA H 4.071 0.040 1 200 20 20 LYS HB2 H 1.927 0.040 2 201 20 20 LYS HB3 H 2.004 0.040 2 202 20 20 LYS HG2 H 1.586 0.040 2 203 20 20 LYS HG3 H 1.420 0.040 2 204 20 20 LYS HD2 H 1.762 0.040 1 205 20 20 LYS HD3 H 1.762 0.040 1 206 20 20 LYS HE2 H 3.060 0.040 1 207 20 20 LYS HE3 H 3.060 0.040 1 208 20 20 LYS C C 179.071 0.450 1 209 20 20 LYS CA C 57.347 0.450 1 210 20 20 LYS CB C 30.633 0.450 1 211 20 20 LYS CD C 27.396 0.450 1 212 20 20 LYS N N 121.187 0.450 1 213 21 21 ILE H H 7.591 0.040 1 214 21 21 ILE HA H 4.212 0.040 1 215 21 21 ILE HB H 2.020 0.040 1 216 21 21 ILE HG12 H 1.154 0.040 2 217 21 21 ILE HG13 H 1.170 0.040 2 218 21 21 ILE HG2 H 0.469 0.040 1 219 21 21 ILE HD1 H 0.564 0.040 1 220 21 21 ILE C C 176.366 0.450 1 221 21 21 ILE CA C 61.610 0.450 1 222 21 21 ILE CB C 36.968 0.450 1 223 21 21 ILE CG1 C 25.074 0.450 1 224 21 21 ILE CG2 C 15.739 0.450 1 225 21 21 ILE CD1 C 13.594 0.450 1 226 21 21 ILE N N 109.363 0.450 1 227 22 22 GLY H H 7.260 0.040 1 228 22 22 GLY HA2 H 3.693 0.040 2 229 22 22 GLY HA3 H 3.911 0.040 2 230 22 22 GLY C C 174.877 0.450 1 231 22 22 GLY CA C 45.510 0.450 1 232 22 22 GLY N N 107.961 0.450 1 233 23 23 LEU H H 7.314 0.040 1 234 23 23 LEU HA H 4.207 0.040 1 235 23 23 LEU HB2 H 1.242 0.040 2 236 23 23 LEU HB3 H 1.422 0.040 2 237 23 23 LEU HG H 1.616 0.040 1 238 23 23 LEU HD1 H 0.738 0.040 2 239 23 23 LEU HD2 H 0.831 0.040 2 240 23 23 LEU CA C 52.923 0.450 1 241 23 23 LEU CB C 42.241 0.450 1 242 23 23 LEU CD1 C 24.061 0.450 2 243 23 23 LEU CD2 C 25.154 0.450 2 244 23 23 LEU N N 120.597 0.450 1 245 24 24 PRO HA H 4.537 0.040 1 246 24 24 PRO HB2 H 2.148 0.040 2 247 24 24 PRO HB3 H 2.455 0.040 2 248 24 24 PRO HG2 H 2.084 0.040 2 249 24 24 PRO HG3 H 2.151 0.040 2 250 24 24 PRO HD2 H 3.418 0.040 2 251 24 24 PRO HD3 H 3.979 0.040 2 252 24 24 PRO C C 177.702 0.450 1 253 24 24 PRO CA C 61.891 0.450 1 254 24 24 PRO CB C 32.260 0.450 1 255 24 24 PRO CG C 27.440 0.450 1 256 24 24 PRO CD C 50.453 0.450 1 257 25 25 ALA H H 8.738 0.040 1 258 25 25 ALA HA H 3.935 0.040 1 259 25 25 ALA HB H 1.517 0.040 1 260 25 25 ALA C C 179.461 0.450 1 261 25 25 ALA CA C 55.314 0.450 1 262 25 25 ALA CB C 18.220 0.450 1 263 25 25 ALA N N 123.142 0.450 1 264 26 26 ASP H H 8.971 0.040 1 265 26 26 ASP HA H 4.379 0.040 1 266 26 26 ASP HB2 H 2.602 0.040 2 267 26 26 ASP HB3 H 2.779 0.040 2 268 26 26 ASP C C 179.291 0.450 1 269 26 26 ASP CA C 56.015 0.450 1 270 26 26 ASP CB C 38.136 0.450 1 271 26 26 ASP N N 115.440 0.450 1 272 27 27 LYS H H 7.434 0.040 1 273 27 27 LYS HA H 4.160 0.040 1 274 27 27 LYS HB2 H 1.799 0.040 2 275 27 27 LYS HB3 H 1.842 0.040 2 276 27 27 LYS HG2 H 1.387 0.040 2 277 27 27 LYS HG3 H 1.550 0.040 2 278 27 27 LYS HD2 H 1.645 0.040 1 279 27 27 LYS HD3 H 1.645 0.040 1 280 27 27 LYS C C 177.758 0.450 1 281 27 27 LYS CA C 58.022 0.450 1 282 27 27 LYS CB C 31.334 0.450 1 283 27 27 LYS CG C 25.415 0.450 1 284 27 27 LYS CD C 28.816 0.450 1 285 27 27 LYS N N 122.292 0.450 1 286 28 28 ILE H H 8.016 0.040 1 287 28 28 ILE HA H 3.586 0.040 1 288 28 28 ILE HB H 2.034 0.040 1 289 28 28 ILE HG12 H 1.634 0.040 2 290 28 28 ILE HG13 H 0.491 0.040 2 291 28 28 ILE HG2 H 0.949 0.040 1 292 28 28 ILE HD1 H 0.726 0.040 1 293 28 28 ILE C C 180.386 0.450 1 294 28 28 ILE CA C 65.027 0.450 1 295 28 28 ILE CB C 37.002 0.450 1 296 28 28 ILE CG1 C 28.925 0.450 1 297 28 28 ILE CG2 C 16.525 0.450 1 298 28 28 ILE CD1 C 12.548 0.450 1 299 28 28 ILE N N 119.737 0.450 1 300 29 29 GLU H H 7.755 0.040 1 301 29 29 GLU HA H 4.294 0.040 1 302 29 29 GLU HB2 H 2.038 0.040 2 303 29 29 GLU HB3 H 2.199 0.040 2 304 29 29 GLU HG2 H 2.462 0.040 1 305 29 29 GLU HG3 H 2.462 0.040 1 306 29 29 GLU C C 179.024 0.450 1 307 29 29 GLU CA C 58.139 0.450 1 308 29 29 GLU CB C 28.028 0.450 1 309 29 29 GLU CG C 35.004 0.450 1 310 29 29 GLU N N 117.216 0.450 1 311 30 30 MET H H 7.659 0.040 1 312 30 30 MET HA H 4.194 0.040 1 313 30 30 MET HB2 H 2.088 0.040 2 314 30 30 MET HB3 H 2.327 0.040 2 315 30 30 MET HG2 H 2.647 0.040 2 316 30 30 MET HG3 H 2.770 0.040 2 317 30 30 MET HE H 2.009 0.040 1 318 30 30 MET C C 177.683 0.450 1 319 30 30 MET CA C 58.150 0.450 1 320 30 30 MET CB C 33.162 0.450 1 321 30 30 MET CG C 31.402 0.450 1 322 30 30 MET CE C 16.459 0.450 1 323 30 30 MET N N 119.183 0.450 1 324 31 31 GLY H H 7.839 0.040 1 325 31 31 GLY HA2 H 3.948 0.040 2 326 31 31 GLY HA3 H 4.216 0.040 2 327 31 31 GLY C C 172.264 0.450 1 328 31 31 GLY CA C 45.433 0.450 1 329 31 31 GLY N N 102.603 0.450 1 330 32 32 ARG H H 6.954 0.040 1 331 32 32 ARG HA H 3.072 0.040 1 332 32 32 ARG HB2 H 1.709 0.040 2 333 32 32 ARG HB3 H 1.846 0.040 2 334 32 32 ARG HG2 H 1.579 0.040 2 335 32 32 ARG HG3 H 1.321 0.040 2 336 32 32 ARG HD2 H 3.443 0.040 2 337 32 32 ARG HD3 H 3.138 0.040 2 338 32 32 ARG C C 175.932 0.450 1 339 32 32 ARG CA C 56.894 0.450 1 340 32 32 ARG CB C 29.004 0.450 1 341 32 32 ARG CG C 26.658 0.450 1 342 32 32 ARG CD C 41.974 0.450 1 343 32 32 ARG N N 121.453 0.450 1 344 33 33 ASN H H 8.990 0.040 1 345 33 33 ASN HA H 4.066 0.040 1 346 33 33 ASN HB2 H 2.649 0.040 2 347 33 33 ASN HB3 H 2.974 0.040 2 348 33 33 ASN HD21 H 6.968 0.040 1 349 33 33 ASN HD22 H 7.677 0.040 1 350 33 33 ASN C C 173.939 0.450 1 351 33 33 ASN CA C 53.539 0.450 1 352 33 33 ASN CB C 37.017 0.450 1 353 33 33 ASN N N 127.905 0.450 1 354 33 33 ASN ND2 N 113.307 0.450 1 355 34 34 CYS H H 7.443 0.040 1 356 34 34 CYS HA H 4.018 0.040 1 357 34 34 CYS HB2 H 2.471 0.040 2 358 34 34 CYS HB3 H 2.509 0.040 2 359 34 34 CYS C C 175.384 0.450 1 360 34 34 CYS CA C 57.216 0.450 1 361 34 34 CYS CB C 27.200 0.450 1 362 34 34 CYS N N 116.649 0.450 1 363 35 35 LYS H H 8.691 0.040 1 364 35 35 LYS HA H 4.296 0.040 1 365 35 35 LYS HB2 H 1.688 0.040 2 366 35 35 LYS HB3 H 2.017 0.040 2 367 35 35 LYS HG2 H 1.498 0.040 2 368 35 35 LYS HG3 H 1.661 0.040 2 369 35 35 LYS HD2 H 1.811 0.040 1 370 35 35 LYS HD3 H 1.811 0.040 1 371 35 35 LYS HE2 H 3.095 0.040 1 372 35 35 LYS HE3 H 3.095 0.040 1 373 35 35 LYS C C 175.272 0.450 1 374 35 35 LYS CA C 55.577 0.450 1 375 35 35 LYS CB C 29.487 0.450 1 376 35 35 LYS CG C 24.644 0.450 1 377 35 35 LYS CD C 28.935 0.450 1 378 35 35 LYS N N 130.727 0.450 1 379 36 36 ILE H H 7.658 0.040 1 380 36 36 ILE HA H 4.010 0.040 1 381 36 36 ILE HB H 1.810 0.040 1 382 36 36 ILE HG12 H 1.574 0.040 2 383 36 36 ILE HG13 H 0.886 0.040 2 384 36 36 ILE HG2 H 0.949 0.040 1 385 36 36 ILE HD1 H 1.079 0.040 1 386 36 36 ILE C C 177.115 0.450 1 387 36 36 ILE CA C 62.608 0.450 1 388 36 36 ILE CB C 39.739 0.450 1 389 36 36 ILE CG1 C 29.920 0.450 1 390 36 36 ILE CG2 C 16.587 0.450 1 391 36 36 ILE CD1 C 13.979 0.450 1 392 36 36 ILE N N 125.658 0.450 1 393 37 37 VAL H H 7.909 0.040 1 394 37 37 VAL HA H 5.105 0.040 1 395 37 37 VAL HB H 2.087 0.040 1 396 37 37 VAL HG1 H 1.153 0.040 2 397 37 37 VAL HG2 H 1.023 0.040 2 398 37 37 VAL C C 175.295 0.450 1 399 37 37 VAL CA C 60.845 0.450 1 400 37 37 VAL CB C 33.716 0.450 1 401 37 37 VAL CG1 C 21.380 0.450 2 402 37 37 VAL CG2 C 20.221 0.450 2 403 37 37 VAL N N 130.730 0.450 1 404 38 38 THR H H 9.393 0.040 1 405 38 38 THR HA H 5.405 0.040 1 406 38 38 THR HB H 3.894 0.040 1 407 38 38 THR HG2 H 0.838 0.040 1 408 38 38 THR C C 174.035 0.450 1 409 38 38 THR CA C 61.303 0.450 1 410 38 38 THR CB C 70.474 0.450 1 411 38 38 THR CG2 C 21.045 0.450 1 412 38 38 THR N N 127.066 0.450 1 413 39 39 GLU H H 9.728 0.040 1 414 39 39 GLU HA H 5.216 0.040 1 415 39 39 GLU HB2 H 2.010 0.040 2 416 39 39 GLU HB3 H 1.886 0.040 2 417 39 39 GLU HG2 H 2.120 0.040 2 418 39 39 GLU HG3 H 2.150 0.040 2 419 39 39 GLU C C 174.379 0.450 1 420 39 39 GLU CA C 54.232 0.450 1 421 39 39 GLU CB C 32.531 0.450 1 422 39 39 GLU CG C 36.622 0.450 1 423 39 39 GLU N N 126.804 0.450 1 424 40 40 VAL H H 9.326 0.040 1 425 40 40 VAL HA H 4.859 0.040 1 426 40 40 VAL HB H 2.182 0.040 1 427 40 40 VAL HG1 H 0.883 0.040 2 428 40 40 VAL HG2 H -0.327 0.040 2 429 40 40 VAL C C 176.139 0.450 1 430 40 40 VAL CA C 60.091 0.450 1 431 40 40 VAL CB C 33.952 0.450 1 432 40 40 VAL CG1 C 22.537 0.450 2 433 40 40 VAL CG2 C 18.885 0.450 2 434 40 40 VAL N N 125.405 0.450 1 435 41 41 VAL H H 8.811 0.040 1 436 41 41 VAL HA H 4.144 0.040 1 437 41 41 VAL HB H 1.948 0.040 1 438 41 41 VAL HG1 H 0.835 0.040 2 439 41 41 VAL HG2 H 0.880 0.040 2 440 41 41 VAL C C 173.604 0.450 1 441 41 41 VAL CA C 62.522 0.450 1 442 41 41 VAL CB C 33.757 0.450 1 443 41 41 VAL CG1 C 20.623 0.450 1 444 41 41 VAL CG2 C 20.623 0.450 1 445 41 41 VAL N N 127.197 0.450 1 446 42 42 GLN H H 8.345 0.040 1 447 42 42 GLN HA H 4.430 0.040 1 448 42 42 GLN HB2 H 1.895 0.040 2 449 42 42 GLN HB3 H 1.825 0.040 2 450 42 42 GLN C C 174.239 0.450 1 451 42 42 GLN CA C 52.960 0.450 1 452 42 42 GLN CB C 29.877 0.450 1 453 42 42 GLN N N 130.317 0.450 1 454 43 43 ASN H H 8.772 0.040 1 455 43 43 ASN HA H 4.826 0.040 1 456 43 43 ASN HB2 H 2.781 0.040 2 457 43 43 ASN HB3 H 2.506 0.040 2 458 43 43 ASN HD21 H 6.760 0.040 1 459 43 43 ASN HD22 H 7.757 0.040 1 460 43 43 ASN C C 175.350 0.450 1 461 43 43 ASN CA C 51.303 0.450 1 462 43 43 ASN CB C 39.051 0.450 1 463 43 43 ASN N N 125.513 0.450 1 464 43 43 ASN ND2 N 113.105 0.450 1 465 44 44 GLY H H 9.187 0.040 1 466 44 44 GLY HA2 H 3.972 0.040 2 467 44 44 GLY HA3 H 3.611 0.040 2 468 44 44 GLY C C 173.199 0.450 1 469 44 44 GLY CA C 46.964 0.450 1 470 44 44 GLY N N 115.694 0.450 1 471 45 45 ASN H H 8.854 0.040 1 472 45 45 ASN HA H 4.991 0.040 1 473 45 45 ASN HB2 H 3.195 0.040 2 474 45 45 ASN HB3 H 2.844 0.040 2 475 45 45 ASN HD21 H 6.954 0.040 1 476 45 45 ASN HD22 H 7.606 0.040 1 477 45 45 ASN C C 173.822 0.450 1 478 45 45 ASN CA C 52.215 0.450 1 479 45 45 ASN CB C 38.700 0.450 1 480 45 45 ASN N N 125.520 0.450 1 481 45 45 ASN ND2 N 111.607 0.450 1 482 46 46 ASP H H 7.921 0.040 1 483 46 46 ASP HA H 5.185 0.040 1 484 46 46 ASP HB2 H 2.879 0.040 2 485 46 46 ASP HB3 H 2.694 0.040 2 486 46 46 ASP C C 174.705 0.450 1 487 46 46 ASP CA C 53.658 0.450 1 488 46 46 ASP CB C 41.025 0.450 1 489 46 46 ASP N N 120.842 0.450 1 490 47 47 PHE H H 9.263 0.040 1 491 47 47 PHE HA H 5.161 0.040 1 492 47 47 PHE HB2 H 2.042 0.040 2 493 47 47 PHE HB3 H 1.359 0.040 2 494 47 47 PHE HD1 H 6.935 0.040 3 495 47 47 PHE HD2 H 6.935 0.040 3 496 47 47 PHE C C 177.125 0.450 1 497 47 47 PHE CA C 56.591 0.450 1 498 47 47 PHE CB C 44.035 0.450 1 499 47 47 PHE N N 121.470 0.450 1 500 48 48 THR H H 8.831 0.040 1 501 48 48 THR HA H 4.861 0.040 1 502 48 48 THR HB H 3.898 0.040 1 503 48 48 THR HG2 H 1.170 0.040 1 504 48 48 THR C C 172.499 0.450 1 505 48 48 THR CA C 62.943 0.450 1 506 48 48 THR CB C 70.360 0.450 1 507 48 48 THR CG2 C 21.073 0.450 1 508 48 48 THR N N 116.950 0.450 1 509 49 49 TRP H H 9.914 0.040 1 510 49 49 TRP HA H 4.955 0.040 1 511 49 49 TRP HB2 H 3.830 0.040 2 512 49 49 TRP HB3 H 3.035 0.040 2 513 49 49 TRP HD1 H 6.963 0.040 1 514 49 49 TRP HE1 H 11.091 0.040 1 515 49 49 TRP HE3 H 7.395 0.040 1 516 49 49 TRP HZ2 H 7.661 0.040 1 517 49 49 TRP HZ3 H 6.530 0.040 1 518 49 49 TRP HH2 H 6.850 0.040 1 519 49 49 TRP C C 175.842 0.450 1 520 49 49 TRP CA C 57.286 0.450 1 521 49 49 TRP CB C 31.894 0.450 1 522 49 49 TRP N N 132.266 0.450 1 523 49 49 TRP NE1 N 134.671 0.450 1 524 50 50 THR H H 9.524 0.040 1 525 50 50 THR HA H 5.928 0.040 1 526 50 50 THR HB H 4.034 0.040 1 527 50 50 THR HG2 H 0.731 0.040 1 528 50 50 THR C C 173.408 0.450 1 529 50 50 THR CA C 60.993 0.450 1 530 50 50 THR CB C 70.957 0.450 1 531 50 50 THR CG2 C 21.084 0.450 1 532 50 50 THR N N 131.707 0.450 1 533 51 51 GLN H H 9.456 0.040 1 534 51 51 GLN HA H 5.056 0.040 1 535 51 51 GLN HB2 H 2.211 0.040 2 536 51 51 GLN HB3 H 2.573 0.040 2 537 51 51 GLN HG2 H 3.148 0.040 2 538 51 51 GLN HG3 H 2.277 0.040 2 539 51 51 GLN C C 175.328 0.450 1 540 51 51 GLN CA C 56.309 0.450 1 541 51 51 GLN CB C 29.046 0.450 1 542 51 51 GLN CG C 32.892 0.450 1 543 51 51 GLN N N 124.680 0.450 1 544 52 52 HIS H H 9.534 0.040 1 545 52 52 HIS HA H 5.051 0.040 1 546 52 52 HIS HB2 H 3.278 0.040 2 547 52 52 HIS HB3 H 3.181 0.040 2 548 52 52 HIS HD2 H 6.775 0.040 1 549 52 52 HIS HE1 H 8.285 0.040 1 550 52 52 HIS C C 174.819 0.450 1 551 52 52 HIS CA C 54.039 0.450 1 552 52 52 HIS CB C 29.432 0.450 1 553 52 52 HIS N N 122.268 0.450 1 554 53 53 PHE H H 8.641 0.040 1 555 53 53 PHE HA H 4.584 0.040 1 556 53 53 PHE HB2 H 3.309 0.040 2 557 53 53 PHE HB3 H 3.074 0.040 2 558 53 53 PHE HD1 H 7.088 0.040 3 559 53 53 PHE HD2 H 7.088 0.040 3 560 53 53 PHE HE1 H 7.459 0.040 3 561 53 53 PHE HE2 H 7.459 0.040 3 562 53 53 PHE HZ H 7.270 0.040 1 563 53 53 PHE CA C 56.312 0.450 1 564 53 53 PHE CB C 40.660 0.450 1 565 53 53 PHE N N 129.837 0.450 1 566 54 54 PRO HA H 4.291 0.040 1 567 54 54 PRO HB2 H 2.071 0.040 2 568 54 54 PRO HB3 H 1.866 0.040 2 569 54 54 PRO HG2 H 1.607 0.040 1 570 54 54 PRO HG3 H 1.607 0.040 1 571 54 54 PRO HD2 H 3.070 0.040 2 572 54 54 PRO HD3 H 2.329 0.040 2 573 54 54 PRO C C 177.389 0.450 1 574 54 54 PRO CA C 63.569 0.450 1 575 54 54 PRO CB C 30.471 0.450 1 576 54 54 PRO CG C 26.584 0.450 1 577 54 54 PRO CD C 49.472 0.450 1 578 55 55 GLY H H 8.926 0.040 1 579 55 55 GLY HA2 H 4.222 0.040 2 580 55 55 GLY HA3 H 3.847 0.040 2 581 55 55 GLY C C 175.164 0.450 1 582 55 55 GLY CA C 45.258 0.450 1 583 55 55 GLY N N 113.867 0.450 1 584 56 56 GLY H H 8.426 0.040 1 585 56 56 GLY HA2 H 4.204 0.040 2 586 56 56 GLY HA3 H 4.532 0.040 2 587 56 56 GLY C C 174.054 0.450 1 588 56 56 GLY CA C 44.534 0.450 1 589 56 56 GLY N N 108.877 0.450 1 590 57 57 ARG H H 8.474 0.040 1 591 57 57 ARG HA H 4.483 0.040 1 592 57 57 ARG HB2 H 1.901 0.040 2 593 57 57 ARG HB3 H 1.873 0.040 2 594 57 57 ARG HG2 H 1.625 0.040 2 595 57 57 ARG HG3 H 1.642 0.040 2 596 57 57 ARG HD2 H 3.102 0.040 2 597 57 57 ARG HD3 H 3.136 0.040 2 598 57 57 ARG C C 176.728 0.450 1 599 57 57 ARG CA C 56.217 0.450 1 600 57 57 ARG CB C 31.388 0.450 1 601 57 57 ARG CG C 26.989 0.450 1 602 57 57 ARG CD C 43.087 0.450 1 603 57 57 ARG N N 123.871 0.450 1 604 58 58 THR H H 8.818 0.040 1 605 58 58 THR HA H 5.299 0.040 1 606 58 58 THR HB H 3.991 0.040 1 607 58 58 THR HG2 H 1.021 0.040 1 608 58 58 THR C C 174.092 0.450 1 609 58 58 THR CA C 62.125 0.450 1 610 58 58 THR CB C 70.339 0.450 1 611 58 58 THR CG2 C 21.654 0.450 1 612 58 58 THR N N 122.156 0.450 1 613 59 59 THR H H 9.281 0.040 1 614 59 59 THR HA H 4.505 0.040 1 615 59 59 THR HB H 4.311 0.040 1 616 59 59 THR HG2 H 1.131 0.040 1 617 59 59 THR C C 172.626 0.450 1 618 59 59 THR CA C 62.163 0.450 1 619 59 59 THR CB C 70.565 0.450 1 620 59 59 THR CG2 C 20.780 0.450 1 621 59 59 THR N N 127.287 0.450 1 622 60 60 THR H H 8.952 0.040 1 623 60 60 THR HA H 5.105 0.040 1 624 60 60 THR HB H 3.794 0.040 1 625 60 60 THR HG2 H 1.123 0.040 1 626 60 60 THR C C 172.453 0.450 1 627 60 60 THR CA C 61.277 0.450 1 628 60 60 THR CB C 70.432 0.450 1 629 60 60 THR CG2 C 20.789 0.450 1 630 60 60 THR N N 123.658 0.450 1 631 61 61 ASN H H 8.848 0.040 1 632 61 61 ASN HA H 5.384 0.040 1 633 61 61 ASN HB2 H 2.765 0.040 2 634 61 61 ASN HB3 H 2.516 0.040 2 635 61 61 ASN C C 173.609 0.450 1 636 61 61 ASN CA C 52.190 0.450 1 637 61 61 ASN CB C 43.987 0.450 1 638 61 61 ASN N N 124.292 0.450 1 639 62 62 SER H H 8.986 0.040 1 640 62 62 SER HA H 5.659 0.040 1 641 62 62 SER HB2 H 3.987 0.040 2 642 62 62 SER HB3 H 3.791 0.040 2 643 62 62 SER C C 172.545 0.450 1 644 62 62 SER CA C 56.974 0.450 1 645 62 62 SER CB C 64.719 0.450 1 646 62 62 SER N N 118.046 0.450 1 647 63 63 PHE H H 8.514 0.040 1 648 63 63 PHE HA H 5.016 0.040 1 649 63 63 PHE HB2 H 3.255 0.040 2 650 63 63 PHE HB3 H 3.231 0.040 2 651 63 63 PHE HD1 H 6.648 0.040 3 652 63 63 PHE HD2 H 6.648 0.040 3 653 63 63 PHE HE1 H 6.228 0.040 3 654 63 63 PHE HE2 H 6.228 0.040 3 655 63 63 PHE HZ H 6.940 0.040 1 656 63 63 PHE C C 172.500 0.450 1 657 63 63 PHE CA C 55.793 0.450 1 658 63 63 PHE CB C 39.459 0.450 1 659 63 63 PHE N N 118.769 0.450 1 660 64 64 THR H H 9.743 0.040 1 661 64 64 THR HA H 5.617 0.040 1 662 64 64 THR HB H 3.883 0.040 1 663 64 64 THR HG2 H 1.455 0.040 1 664 64 64 THR C C 175.240 0.450 1 665 64 64 THR CA C 60.409 0.450 1 666 64 64 THR CB C 71.213 0.450 1 667 64 64 THR CG2 C 20.806 0.450 1 668 64 64 THR N N 120.318 0.450 1 669 65 65 ILE H H 8.961 0.040 1 670 65 65 ILE HA H 4.089 0.040 1 671 65 65 ILE HB H 2.153 0.040 1 672 65 65 ILE HG12 H 2.298 0.040 2 673 65 65 ILE HG13 H 1.694 0.040 2 674 65 65 ILE HG2 H 1.088 0.040 1 675 65 65 ILE HD1 H 0.656 0.040 1 676 65 65 ILE C C 176.477 0.450 1 677 65 65 ILE CA C 59.299 0.450 1 678 65 65 ILE CB C 35.445 0.450 1 679 65 65 ILE CG1 C 26.333 0.450 1 680 65 65 ILE CG2 C 17.861 0.450 1 681 65 65 ILE CD1 C 8.472 0.450 1 682 65 65 ILE N N 127.640 0.450 1 683 66 66 ASP H H 9.264 0.040 1 684 66 66 ASP HA H 4.080 0.040 1 685 66 66 ASP HB2 H 3.243 0.040 2 686 66 66 ASP HB3 H 2.989 0.040 2 687 66 66 ASP C C 174.730 0.450 1 688 66 66 ASP CA C 57.150 0.450 1 689 66 66 ASP CB C 38.442 0.450 1 690 66 66 ASP N N 117.361 0.450 1 691 67 67 LYS H H 8.185 0.040 1 692 67 67 LYS HA H 4.805 0.040 1 693 67 67 LYS HB2 H 1.935 0.040 2 694 67 67 LYS HB3 H 1.773 0.040 2 695 67 67 LYS HG2 H 1.416 0.040 2 696 67 67 LYS HG3 H 1.485 0.040 2 697 67 67 LYS HD2 H 1.757 0.040 1 698 67 67 LYS HD3 H 1.757 0.040 1 699 67 67 LYS HE2 H 3.076 0.040 1 700 67 67 LYS HE3 H 3.076 0.040 1 701 67 67 LYS C C 175.115 0.450 1 702 67 67 LYS CA C 53.900 0.450 1 703 67 67 LYS CB C 34.256 0.450 1 704 67 67 LYS CG C 24.300 0.450 1 705 67 67 LYS CD C 28.680 0.450 1 706 67 67 LYS CE C 42.206 0.450 1 707 67 67 LYS N N 121.171 0.450 1 708 68 68 GLU H H 8.879 0.040 1 709 68 68 GLU HA H 4.194 0.040 1 710 68 68 GLU HB2 H 1.890 0.040 1 711 68 68 GLU HB3 H 1.890 0.040 1 712 68 68 GLU C C 175.449 0.450 1 713 68 68 GLU CA C 58.343 0.450 1 714 68 68 GLU N N 130.373 0.450 1 715 69 69 ALA H H 8.864 0.040 1 716 69 69 ALA HA H 4.924 0.040 1 717 69 69 ALA HB H 1.751 0.040 1 718 69 69 ALA C C 175.797 0.450 1 719 69 69 ALA CA C 50.151 0.450 1 720 69 69 ALA CB C 22.239 0.450 1 721 69 69 ALA N N 130.113 0.450 1 722 70 70 ASP H H 8.319 0.040 1 723 70 70 ASP HA H 4.852 0.040 1 724 70 70 ASP HB2 H 2.718 0.040 2 725 70 70 ASP HB3 H 2.548 0.040 2 726 70 70 ASP C C 175.541 0.450 1 727 70 70 ASP CA C 54.211 0.450 1 728 70 70 ASP CB C 41.052 0.450 1 729 70 70 ASP N N 120.889 0.450 1 730 71 71 MET H H 8.796 0.040 1 731 71 71 MET HA H 4.743 0.040 1 732 71 71 MET HB2 H 1.194 0.040 2 733 71 71 MET HB3 H 0.252 0.040 2 734 71 71 MET HG2 H 2.337 0.040 2 735 71 71 MET HG3 H 2.030 0.040 2 736 71 71 MET HE H 1.626 0.040 1 737 71 71 MET C C 174.047 0.450 1 738 71 71 MET CA C 54.265 0.450 1 739 71 71 MET CB C 39.844 0.450 1 740 71 71 MET CG C 33.379 0.450 1 741 71 71 MET CE C 18.408 0.450 1 742 71 71 MET N N 125.005 0.450 1 743 72 72 GLU H H 9.225 0.040 1 744 72 72 GLU HA H 5.613 0.040 1 745 72 72 GLU HB2 H 1.948 0.040 2 746 72 72 GLU HB3 H 1.750 0.040 2 747 72 72 GLU HG2 H 2.351 0.040 2 748 72 72 GLU HG3 H 2.127 0.040 2 749 72 72 GLU C C 176.109 0.450 1 750 72 72 GLU CA C 53.790 0.450 1 751 72 72 GLU CB C 33.986 0.450 1 752 72 72 GLU CG C 35.733 0.450 1 753 72 72 GLU N N 118.909 0.450 1 754 73 73 THR H H 8.904 0.040 1 755 73 73 THR HA H 4.538 0.040 1 756 73 73 THR HB H 5.018 0.040 1 757 73 73 THR HG2 H 1.151 0.040 1 758 73 73 THR C C 176.660 0.450 1 759 73 73 THR CA C 59.666 0.450 1 760 73 73 THR CB C 69.710 0.450 1 761 73 73 THR CG2 C 22.458 0.450 1 762 73 73 THR N N 109.667 0.450 1 763 74 74 MET H H 8.206 0.040 1 764 74 74 MET HA H 4.776 0.040 1 765 74 74 MET HB2 H 2.088 0.040 1 766 74 74 MET HB3 H 2.088 0.040 1 767 74 74 MET HG2 H 2.794 0.040 2 768 74 74 MET HG3 H 2.578 0.040 2 769 74 74 MET HE H 2.202 0.040 1 770 74 74 MET C C 176.641 0.450 1 771 74 74 MET CA C 58.631 0.450 1 772 74 74 MET CG C 33.303 0.450 1 773 74 74 MET CE C 17.884 0.450 1 774 74 74 MET N N 117.519 0.450 1 775 75 75 GLY H H 8.067 0.040 1 776 75 75 GLY HA2 H 4.229 0.040 2 777 75 75 GLY HA3 H 3.433 0.040 2 778 75 75 GLY C C 173.956 0.450 1 779 75 75 GLY CA C 43.728 0.450 1 780 75 75 GLY N N 103.810 0.450 1 781 76 76 GLY H H 7.702 0.040 1 782 76 76 GLY HA2 H 4.100 0.040 2 783 76 76 GLY HA3 H 3.735 0.040 2 784 76 76 GLY C C 173.267 0.450 1 785 76 76 GLY CA C 44.563 0.450 1 786 76 76 GLY N N 108.498 0.450 1 787 77 77 ARG H H 7.328 0.040 1 788 77 77 ARG HA H 4.348 0.040 1 789 77 77 ARG HB2 H 1.805 0.040 2 790 77 77 ARG HB3 H 1.796 0.040 2 791 77 77 ARG HG2 H 1.632 0.040 2 792 77 77 ARG HG3 H 1.394 0.040 2 793 77 77 ARG HD2 H 3.290 0.040 2 794 77 77 ARG HD3 H 2.837 0.040 2 795 77 77 ARG C C 176.083 0.450 1 796 77 77 ARG CA C 55.350 0.450 1 797 77 77 ARG CB C 30.904 0.450 1 798 77 77 ARG CG C 26.080 0.450 1 799 77 77 ARG CD C 43.340 0.450 1 800 77 77 ARG N N 121.161 0.450 1 801 78 78 LYS H H 8.771 0.040 1 802 78 78 LYS HA H 5.147 0.040 1 803 78 78 LYS HB2 H 1.992 0.040 2 804 78 78 LYS HB3 H 1.824 0.040 2 805 78 78 LYS HG2 H 1.636 0.040 2 806 78 78 LYS HG3 H 1.529 0.040 2 807 78 78 LYS HD2 H 1.716 0.040 2 808 78 78 LYS HD3 H 1.719 0.040 2 809 78 78 LYS HE2 H 3.023 0.040 1 810 78 78 LYS HE3 H 3.023 0.040 1 811 78 78 LYS C C 176.961 0.450 1 812 78 78 LYS CA C 55.487 0.450 1 813 78 78 LYS CB C 32.769 0.450 1 814 78 78 LYS CG C 24.834 0.450 1 815 78 78 LYS CD C 28.385 0.450 1 816 78 78 LYS CE C 41.672 0.450 1 817 78 78 LYS N N 126.790 0.450 1 818 79 79 PHE H H 8.794 0.040 1 819 79 79 PHE HA H 4.898 0.040 1 820 79 79 PHE HB2 H 3.027 0.040 2 821 79 79 PHE HB3 H 3.028 0.040 2 822 79 79 PHE HD1 H 7.046 0.040 3 823 79 79 PHE HD2 H 7.046 0.040 3 824 79 79 PHE HE1 H 6.809 0.040 3 825 79 79 PHE HE2 H 6.809 0.040 3 826 79 79 PHE HZ H 6.870 0.040 1 827 79 79 PHE C C 171.587 0.450 1 828 79 79 PHE CA C 55.817 0.450 1 829 79 79 PHE CB C 40.702 0.450 1 830 79 79 PHE N N 119.480 0.450 1 831 80 80 LYS H H 8.414 0.040 1 832 80 80 LYS HA H 5.460 0.040 1 833 80 80 LYS HB2 H 1.640 0.040 2 834 80 80 LYS HB3 H 1.603 0.040 2 835 80 80 LYS HG2 H 1.456 0.040 2 836 80 80 LYS HG3 H 1.337 0.040 2 837 80 80 LYS HD2 H 1.559 0.040 1 838 80 80 LYS HD3 H 1.559 0.040 1 839 80 80 LYS HE2 H 2.951 0.040 1 840 80 80 LYS HE3 H 2.951 0.040 1 841 80 80 LYS C C 176.538 0.450 1 842 80 80 LYS CA C 53.988 0.450 1 843 80 80 LYS CB C 35.754 0.450 1 844 80 80 LYS CG C 24.596 0.450 1 845 80 80 LYS CD C 28.998 0.450 1 846 80 80 LYS N N 119.760 0.450 1 847 81 81 ALA H H 8.525 0.040 1 848 81 81 ALA HA H 4.738 0.040 1 849 81 81 ALA HB H 1.410 0.040 1 850 81 81 ALA C C 175.290 0.450 1 851 81 81 ALA CA C 51.262 0.450 1 852 81 81 ALA CB C 22.568 0.450 1 853 81 81 ALA N N 121.171 0.450 1 854 82 82 THR H H 8.448 0.040 1 855 82 82 THR HA H 4.292 0.040 1 856 82 82 THR HB H 3.934 0.040 1 857 82 82 THR HG2 H 0.926 0.040 1 858 82 82 THR C C 172.556 0.450 1 859 82 82 THR CA C 61.640 0.450 1 860 82 82 THR CB C 68.485 0.450 1 861 82 82 THR CG2 C 20.225 0.450 1 862 82 82 THR N N 117.970 0.450 1 863 83 83 VAL H H 9.722 0.040 1 864 83 83 VAL HA H 3.784 0.040 1 865 83 83 VAL HB H 1.496 0.040 1 866 83 83 VAL HG1 H 0.450 0.040 2 867 83 83 VAL HG2 H -0.041 0.040 2 868 83 83 VAL C C 174.167 0.450 1 869 83 83 VAL CA C 62.059 0.450 1 870 83 83 VAL CB C 31.076 0.450 1 871 83 83 VAL CG1 C 23.064 0.450 2 872 83 83 VAL CG2 C 21.832 0.450 2 873 83 83 VAL N N 131.564 0.450 1 874 84 84 LYS H H 8.541 0.040 1 875 84 84 LYS HA H 4.851 0.040 1 876 84 84 LYS HB2 H 1.919 0.040 2 877 84 84 LYS HB3 H 1.618 0.040 2 878 84 84 LYS HG2 H 1.556 0.040 2 879 84 84 LYS HG3 H 1.367 0.040 2 880 84 84 LYS HD2 H 1.682 0.040 1 881 84 84 LYS HD3 H 1.682 0.040 1 882 84 84 LYS HE2 H 2.922 0.040 1 883 84 84 LYS HE3 H 2.922 0.040 1 884 84 84 LYS C C 175.025 0.450 1 885 84 84 LYS CA C 54.213 0.450 1 886 84 84 LYS CB C 35.076 0.450 1 887 84 84 LYS CG C 24.527 0.450 1 888 84 84 LYS CD C 28.140 0.450 1 889 84 84 LYS CE C 41.319 0.450 1 890 84 84 LYS N N 125.930 0.450 1 891 85 85 MET H H 8.992 0.040 1 892 85 85 MET HA H 5.517 0.040 1 893 85 85 MET HB2 H 2.143 0.040 2 894 85 85 MET HB3 H 1.811 0.040 2 895 85 85 MET HG2 H 2.533 0.040 2 896 85 85 MET HG3 H 2.385 0.040 2 897 85 85 MET HE H 2.230 0.040 1 898 85 85 MET C C 175.698 0.450 1 899 85 85 MET CA C 54.256 0.450 1 900 85 85 MET CB C 35.406 0.450 1 901 85 85 MET CG C 31.909 0.450 1 902 85 85 MET CE C 16.632 0.450 1 903 85 85 MET N N 119.366 0.450 1 904 86 86 GLU H H 9.063 0.040 1 905 86 86 GLU HA H 4.654 0.040 1 906 86 86 GLU HB2 H 1.949 0.040 2 907 86 86 GLU HB3 H 1.866 0.040 2 908 86 86 GLU HG2 H 2.132 0.040 2 909 86 86 GLU HG3 H 2.152 0.040 2 910 86 86 GLU C C 177.223 0.450 1 911 86 86 GLU CA C 54.213 0.450 1 912 86 86 GLU CB C 31.578 0.450 1 913 86 86 GLU CG C 35.451 0.450 1 914 86 86 GLU N N 125.741 0.450 1 915 87 87 GLY H H 9.300 0.040 1 916 87 87 GLY HA2 H 3.913 0.040 2 917 87 87 GLY HA3 H 3.972 0.040 2 918 87 87 GLY C C 175.275 0.450 1 919 87 87 GLY CA C 46.902 0.450 1 920 87 87 GLY N N 117.720 0.450 1 921 88 88 GLY H H 8.739 0.040 1 922 88 88 GLY HA2 H 4.127 0.040 2 923 88 88 GLY HA3 H 4.035 0.040 2 924 88 88 GLY C C 172.863 0.450 1 925 88 88 GLY CA C 44.853 0.450 1 926 88 88 GLY N N 109.070 0.450 1 927 89 89 LYS H H 7.853 0.040 1 928 89 89 LYS HA H 5.113 0.040 1 929 89 89 LYS HB2 H 1.849 0.040 2 930 89 89 LYS HB3 H 1.851 0.040 2 931 89 89 LYS HG2 H 1.479 0.040 2 932 89 89 LYS HG3 H 1.328 0.040 2 933 89 89 LYS C C 175.487 0.450 1 934 89 89 LYS CA C 54.363 0.450 1 935 89 89 LYS CB C 33.753 0.450 1 936 89 89 LYS CG C 24.541 0.450 1 937 89 89 LYS N N 120.150 0.450 1 938 90 90 ILE H H 9.081 0.040 1 939 90 90 ILE HA H 4.489 0.040 1 940 90 90 ILE HB H 1.499 0.040 1 941 90 90 ILE HG12 H 1.253 0.040 2 942 90 90 ILE HG13 H 0.523 0.040 2 943 90 90 ILE HG2 H 0.421 0.040 1 944 90 90 ILE HD1 H -0.212 0.040 1 945 90 90 ILE C C 175.679 0.450 1 946 90 90 ILE CA C 60.930 0.450 1 947 90 90 ILE CB C 38.367 0.450 1 948 90 90 ILE CG1 C 27.805 0.450 1 949 90 90 ILE CG2 C 16.851 0.450 1 950 90 90 ILE CD1 C 13.198 0.450 1 951 90 90 ILE N N 124.537 0.450 1 952 91 91 VAL H H 8.786 0.040 1 953 91 91 VAL HA H 4.591 0.040 1 954 91 91 VAL HB H 1.618 0.040 1 955 91 91 VAL HG1 H 0.818 0.040 2 956 91 91 VAL HG2 H 0.680 0.040 2 957 91 91 VAL C C 173.890 0.450 1 958 91 91 VAL CA C 60.743 0.450 1 959 91 91 VAL CB C 35.279 0.450 1 960 91 91 VAL CG1 C 20.364 0.450 2 961 91 91 VAL CG2 C 21.076 0.450 2 962 91 91 VAL N N 124.871 0.450 1 963 92 92 ALA H H 9.228 0.040 1 964 92 92 ALA HA H 4.563 0.040 1 965 92 92 ALA HB H 0.995 0.040 1 966 92 92 ALA C C 173.855 0.450 1 967 92 92 ALA CA C 49.864 0.450 1 968 92 92 ALA CB C 21.948 0.450 1 969 92 92 ALA N N 129.590 0.450 1 970 93 93 ASP H H 8.326 0.040 1 971 93 93 ASP HA H 5.342 0.040 1 972 93 93 ASP HB2 H 2.575 0.040 2 973 93 93 ASP HB3 H 2.272 0.040 2 974 93 93 ASP C C 173.521 0.450 1 975 93 93 ASP CA C 53.658 0.450 1 976 93 93 ASP CB C 44.462 0.450 1 977 93 93 ASP N N 121.654 0.450 1 978 94 94 PHE H H 8.776 0.040 1 979 94 94 PHE HA H 5.024 0.040 1 980 94 94 PHE HB2 H 3.241 0.040 2 981 94 94 PHE HB3 H 3.006 0.040 2 982 94 94 PHE HD1 H 7.374 0.040 3 983 94 94 PHE HD2 H 7.374 0.040 3 984 94 94 PHE HE1 H 7.002 0.040 3 985 94 94 PHE HE2 H 7.002 0.040 3 986 94 94 PHE HZ H 6.731 0.040 1 987 94 94 PHE CA C 53.952 0.450 1 988 94 94 PHE CB C 38.958 0.450 1 989 94 94 PHE N N 122.296 0.450 1 990 95 95 PRO HA H 4.396 0.040 1 991 95 95 PRO HB2 H 2.332 0.040 2 992 95 95 PRO HB3 H 1.962 0.040 2 993 95 95 PRO HG2 H 2.255 0.040 2 994 95 95 PRO HG3 H 2.055 0.040 2 995 95 95 PRO HD2 H 4.067 0.040 2 996 95 95 PRO HD3 H 3.780 0.040 2 997 95 95 PRO C C 177.375 0.450 1 998 95 95 PRO CA C 64.386 0.450 1 999 95 95 PRO CB C 30.432 0.450 1 1000 95 95 PRO CG C 27.801 0.450 1 1001 95 95 PRO CD C 49.806 0.450 1 1002 96 96 ASN H H 9.183 0.040 1 1003 96 96 ASN HA H 4.619 0.040 1 1004 96 96 ASN HB2 H 3.209 0.040 2 1005 96 96 ASN HB3 H 2.629 0.040 2 1006 96 96 ASN HD21 H 7.194 0.040 1 1007 96 96 ASN HD22 H 7.651 0.040 1 1008 96 96 ASN C C 174.189 0.450 1 1009 96 96 ASN CA C 53.442 0.450 1 1010 96 96 ASN CB C 38.069 0.450 1 1011 96 96 ASN N N 120.924 0.450 1 1012 96 96 ASN ND2 N 113.459 0.450 1 1013 97 97 TYR H H 8.066 0.040 1 1014 97 97 TYR HA H 4.804 0.040 1 1015 97 97 TYR HB2 H 3.169 0.040 2 1016 97 97 TYR HB3 H 2.656 0.040 2 1017 97 97 TYR HD1 H 7.009 0.040 3 1018 97 97 TYR HD2 H 7.009 0.040 3 1019 97 97 TYR HE1 H 6.710 0.040 3 1020 97 97 TYR HE2 H 6.710 0.040 3 1021 97 97 TYR C C 172.713 0.450 1 1022 97 97 TYR CA C 59.314 0.450 1 1023 97 97 TYR CB C 40.512 0.450 1 1024 97 97 TYR N N 120.943 0.450 1 1025 98 98 HIS H H 8.786 0.040 1 1026 98 98 HIS HA H 5.466 0.040 1 1027 98 98 HIS HB2 H 3.251 0.040 2 1028 98 98 HIS HB3 H 3.200 0.040 2 1029 98 98 HIS HD2 H 7.363 0.040 1 1030 98 98 HIS HE1 H 8.443 0.040 1 1031 98 98 HIS C C 172.821 0.450 1 1032 98 98 HIS CA C 54.311 0.450 1 1033 98 98 HIS CB C 31.053 0.450 1 1034 98 98 HIS N N 128.370 0.450 1 1035 99 99 HIS H H 8.963 0.040 1 1036 99 99 HIS HA H 5.689 0.040 1 1037 99 99 HIS HB2 H 3.059 0.040 2 1038 99 99 HIS HB3 H 2.838 0.040 2 1039 99 99 HIS HD2 H 6.095 0.040 1 1040 99 99 HIS HE1 H 7.671 0.040 1 1041 99 99 HIS HE2 H 12.007 0.040 1 1042 99 99 HIS C C 173.405 0.450 1 1043 99 99 HIS CA C 55.101 0.450 1 1044 99 99 HIS CB C 34.888 0.450 1 1045 99 99 HIS N N 130.146 0.450 1 1046 100 100 THR H H 8.871 0.040 1 1047 100 100 THR HA H 5.597 0.040 1 1048 100 100 THR HB H 4.105 0.040 1 1049 100 100 THR HG2 H 0.999 0.040 1 1050 100 100 THR C C 172.563 0.450 1 1051 100 100 THR CA C 57.863 0.450 1 1052 100 100 THR CB C 71.830 0.450 1 1053 100 100 THR CG2 C 20.777 0.450 1 1054 100 100 THR N N 117.843 0.450 1 1055 101 101 ALA H H 8.825 0.040 1 1056 101 101 ALA HA H 5.318 0.040 1 1057 101 101 ALA HB H 1.407 0.040 1 1058 101 101 ALA C C 175.540 0.450 1 1059 101 101 ALA CA C 50.320 0.450 1 1060 101 101 ALA CB C 22.819 0.450 1 1061 101 101 ALA N N 121.591 0.450 1 1062 102 102 GLU H H 8.785 0.040 1 1063 102 102 GLU HA H 5.194 0.040 1 1064 102 102 GLU HB2 H 2.170 0.040 2 1065 102 102 GLU HB3 H 1.933 0.040 2 1066 102 102 GLU HG2 H 2.356 0.040 2 1067 102 102 GLU HG3 H 1.842 0.040 2 1068 102 102 GLU C C 172.497 0.450 1 1069 102 102 GLU CA C 53.879 0.450 1 1070 102 102 GLU CG C 35.441 0.450 1 1071 102 102 GLU N N 118.491 0.450 1 1072 103 103 ILE H H 8.442 0.040 1 1073 103 103 ILE HA H 5.129 0.040 1 1074 103 103 ILE HB H 1.737 0.040 1 1075 103 103 ILE HG12 H 0.801 0.040 2 1076 103 103 ILE HG13 H 0.474 0.040 2 1077 103 103 ILE HG2 H 0.688 0.040 1 1078 103 103 ILE HD1 H 0.477 0.040 1 1079 103 103 ILE C C 177.119 0.450 1 1080 103 103 ILE CA C 56.631 0.450 1 1081 103 103 ILE CB C 34.564 0.450 1 1082 103 103 ILE CG1 C 24.424 0.450 1 1083 103 103 ILE CG2 C 16.112 0.450 1 1084 103 103 ILE CD1 C 9.106 0.450 1 1085 103 103 ILE N N 121.813 0.450 1 1086 104 104 SER H H 9.119 0.040 1 1087 104 104 SER HA H 4.783 0.040 1 1088 104 104 SER HB2 H 3.607 0.040 2 1089 104 104 SER HB3 H 3.620 0.040 2 1090 104 104 SER CA C 55.521 0.450 1 1091 104 104 SER CB C 63.426 0.450 1 1092 104 104 SER N N 122.295 0.450 1 1093 105 105 GLY HA2 H 3.975 0.040 2 1094 105 105 GLY HA3 H 3.881 0.040 2 1095 105 105 GLY C C 175.730 0.450 1 1096 105 105 GLY CA C 46.925 0.450 1 1097 106 106 GLY H H 8.476 0.040 1 1098 106 106 GLY HA2 H 4.166 0.040 2 1099 106 106 GLY HA3 H 3.658 0.040 2 1100 106 106 GLY C C 173.229 0.450 1 1101 106 106 GLY CA C 44.771 0.450 1 1102 106 106 GLY N N 105.123 0.450 1 1103 107 107 LYS H H 7.639 0.040 1 1104 107 107 LYS HA H 4.856 0.040 1 1105 107 107 LYS HB2 H 1.797 0.040 2 1106 107 107 LYS HB3 H 1.791 0.040 2 1107 107 107 LYS HG2 H 1.426 0.040 2 1108 107 107 LYS HG3 H 1.498 0.040 2 1109 107 107 LYS C C 174.072 0.450 1 1110 107 107 LYS CA C 54.240 0.450 1 1111 107 107 LYS CB C 34.508 0.450 1 1112 107 107 LYS CG C 25.422 0.450 1 1113 107 107 LYS N N 119.187 0.450 1 1114 108 108 LEU H H 8.481 0.040 1 1115 108 108 LEU HA H 4.793 0.040 1 1116 108 108 LEU HB2 H 1.407 0.040 2 1117 108 108 LEU HB3 H 0.306 0.040 2 1118 108 108 LEU HG H 0.586 0.040 1 1119 108 108 LEU HD1 H 0.975 0.040 1 1120 108 108 LEU HD2 H 0.975 0.040 1 1121 108 108 LEU C C 174.906 0.450 1 1122 108 108 LEU CA C 54.275 0.450 1 1123 108 108 LEU CB C 42.801 0.450 1 1124 108 108 LEU CG C 24.971 0.450 1 1125 108 108 LEU CD1 C 22.309 0.450 1 1126 108 108 LEU CD2 C 22.309 0.450 1 1127 108 108 LEU N N 122.725 0.450 1 1128 109 109 VAL H H 9.391 0.040 1 1129 109 109 VAL HA H 4.953 0.040 1 1130 109 109 VAL HB H 1.899 0.040 1 1131 109 109 VAL HG1 H 0.963 0.040 2 1132 109 109 VAL HG2 H 0.798 0.040 2 1133 109 109 VAL C C 176.004 0.450 1 1134 109 109 VAL CA C 61.541 0.450 1 1135 109 109 VAL CB C 32.721 0.450 1 1136 109 109 VAL CG1 C 20.837 0.450 2 1137 109 109 VAL CG2 C 20.273 0.450 2 1138 109 109 VAL N N 130.844 0.450 1 1139 110 110 GLU H H 9.386 0.040 1 1140 110 110 GLU HA H 5.393 0.040 1 1141 110 110 GLU C C 175.537 0.450 1 1142 110 110 GLU CA C 53.476 0.450 1 1143 110 110 GLU N N 130.618 0.450 1 1144 111 111 ILE H H 8.912 0.040 1 1145 111 111 ILE HA H 4.910 0.040 1 1146 111 111 ILE HB H 1.654 0.040 1 1147 111 111 ILE HG12 H 1.459 0.040 2 1148 111 111 ILE HG13 H 0.505 0.040 2 1149 111 111 ILE HG2 H 0.667 0.040 1 1150 111 111 ILE HD1 H 0.676 0.040 1 1151 111 111 ILE C C 175.156 0.450 1 1152 111 111 ILE CA C 59.562 0.450 1 1153 111 111 ILE CB C 39.029 0.450 1 1154 111 111 ILE CG1 C 27.517 0.450 1 1155 111 111 ILE CG2 C 17.561 0.450 1 1156 111 111 ILE CD1 C 12.782 0.450 1 1157 111 111 ILE N N 126.952 0.450 1 1158 112 112 SER H H 9.495 0.040 1 1159 112 112 SER HA H 5.524 0.040 1 1160 112 112 SER HB2 H 3.749 0.040 2 1161 112 112 SER HB3 H 3.339 0.040 2 1162 112 112 SER C C 172.120 0.450 1 1163 112 112 SER CA C 55.756 0.450 1 1164 112 112 SER CB C 64.025 0.450 1 1165 112 112 SER N N 125.389 0.450 1 1166 113 113 THR H H 9.274 0.040 1 1167 113 113 THR HA H 5.633 0.040 1 1168 113 113 THR HB H 3.992 0.040 1 1169 113 113 THR HG2 H 1.061 0.040 1 1170 113 113 THR C C 174.911 0.450 1 1171 113 113 THR CA C 60.362 0.450 1 1172 113 113 THR CB C 70.377 0.450 1 1173 113 113 THR CG2 C 20.147 0.450 1 1174 113 113 THR N N 119.329 0.450 1 1175 114 114 SER H H 8.657 0.040 1 1176 114 114 SER HA H 4.479 0.040 1 1177 114 114 SER HB2 H 3.705 0.040 2 1178 114 114 SER HB3 H 3.325 0.040 2 1179 114 114 SER C C 174.507 0.450 1 1180 114 114 SER CA C 57.423 0.450 1 1181 114 114 SER CB C 64.798 0.450 1 1182 114 114 SER N N 121.027 0.450 1 1183 115 115 SER H H 9.265 0.040 1 1184 115 115 SER HA H 4.092 0.040 1 1185 115 115 SER HB2 H 4.148 0.040 2 1186 115 115 SER HB3 H 3.875 0.040 2 1187 115 115 SER C C 174.387 0.450 1 1188 115 115 SER CA C 58.417 0.450 1 1189 115 115 SER CB C 61.860 0.450 1 1190 115 115 SER N N 122.405 0.450 1 1191 116 116 GLY H H 8.730 0.040 1 1192 116 116 GLY HA2 H 4.124 0.040 2 1193 116 116 GLY HA3 H 3.528 0.040 2 1194 116 116 GLY C C 173.618 0.450 1 1195 116 116 GLY CA C 44.584 0.450 1 1196 116 116 GLY N N 103.741 0.450 1 1197 117 117 VAL H H 8.177 0.040 1 1198 117 117 VAL HA H 4.242 0.040 1 1199 117 117 VAL HB H 2.312 0.040 1 1200 117 117 VAL HG1 H 1.070 0.040 2 1201 117 117 VAL HG2 H 0.983 0.040 2 1202 117 117 VAL C C 173.712 0.450 1 1203 117 117 VAL CA C 61.946 0.450 1 1204 117 117 VAL CB C 32.244 0.450 1 1205 117 117 VAL CG1 C 21.363 0.450 2 1206 117 117 VAL CG2 C 21.623 0.450 2 1207 117 117 VAL N N 123.819 0.450 1 1208 118 118 VAL H H 8.441 0.040 1 1209 118 118 VAL HA H 4.519 0.040 1 1210 118 118 VAL HB H 1.907 0.040 1 1211 118 118 VAL HG1 H 0.879 0.040 2 1212 118 118 VAL HG2 H 0.717 0.040 2 1213 118 118 VAL C C 174.793 0.450 1 1214 118 118 VAL CA C 61.227 0.450 1 1215 118 118 VAL CB C 32.503 0.450 1 1216 118 118 VAL CG1 C 20.459 0.450 2 1217 118 118 VAL CG2 C 21.074 0.450 2 1218 118 118 VAL N N 127.074 0.450 1 1219 119 119 TYR H H 9.315 0.040 1 1220 119 119 TYR HA H 5.095 0.040 1 1221 119 119 TYR HB2 H 2.134 0.040 2 1222 119 119 TYR HB3 H 1.658 0.040 2 1223 119 119 TYR HE1 H 6.762 0.040 3 1224 119 119 TYR HE2 H 6.762 0.040 3 1225 119 119 TYR C C 173.029 0.450 1 1226 119 119 TYR CA C 54.862 0.450 1 1227 119 119 TYR CB C 40.213 0.450 1 1228 119 119 TYR N N 131.178 0.450 1 1229 120 120 LYS H H 7.342 0.040 1 1230 120 120 LYS HA H 4.922 0.040 1 1231 120 120 LYS HB2 H 2.251 0.040 2 1232 120 120 LYS HB3 H 1.452 0.040 2 1233 120 120 LYS HG2 H 1.102 0.040 1 1234 120 120 LYS HG3 H 1.102 0.040 1 1235 120 120 LYS HD2 H 1.446 0.040 1 1236 120 120 LYS HD3 H 1.446 0.040 1 1237 120 120 LYS HE2 H 2.643 0.040 2 1238 120 120 LYS HE3 H 2.697 0.040 2 1239 120 120 LYS C C 173.813 0.450 1 1240 120 120 LYS CA C 53.685 0.450 1 1241 120 120 LYS CB C 36.014 0.450 1 1242 120 120 LYS CG C 24.524 0.450 1 1243 120 120 LYS CE C 41.262 0.450 1 1244 120 120 LYS N N 126.654 0.450 1 1245 121 121 ARG H H 9.087 0.040 1 1246 121 121 ARG HA H 4.798 0.040 1 1247 121 121 ARG HB2 H 2.107 0.040 2 1248 121 121 ARG HB3 H 1.696 0.040 2 1249 121 121 ARG C C 174.874 0.450 1 1250 121 121 ARG CB C 34.257 0.450 1 1251 121 121 ARG N N 124.124 0.450 1 1252 122 122 THR H H 9.358 0.040 1 1253 122 122 THR HA H 5.224 0.040 1 1254 122 122 THR HB H 3.975 0.040 1 1255 122 122 THR HG2 H 1.103 0.040 1 1256 122 122 THR C C 174.321 0.450 1 1257 122 122 THR CA C 62.177 0.450 1 1258 122 122 THR CB C 69.459 0.450 1 1259 122 122 THR CG2 C 22.299 0.450 1 1260 122 122 THR N N 122.859 0.450 1 1261 123 123 SER H H 9.749 0.040 1 1262 123 123 SER HA H 5.196 0.040 1 1263 123 123 SER HB2 H 3.698 0.040 2 1264 123 123 SER HB3 H 3.841 0.040 2 1265 123 123 SER C C 172.464 0.450 1 1266 123 123 SER CA C 57.571 0.450 1 1267 123 123 SER CB C 65.697 0.450 1 1268 123 123 SER N N 123.389 0.450 1 1269 124 124 LYS H H 8.808 0.040 1 1270 124 124 LYS HA H 4.681 0.040 1 1271 124 124 LYS HB2 H 1.880 0.040 2 1272 124 124 LYS HB3 H 2.006 0.040 2 1273 124 124 LYS HG2 H 1.564 0.040 2 1274 124 124 LYS HG3 H 1.383 0.040 2 1275 124 124 LYS HD2 H 1.725 0.040 1 1276 124 124 LYS HD3 H 1.725 0.040 1 1277 124 124 LYS HE2 H 2.980 0.040 1 1278 124 124 LYS HE3 H 2.980 0.040 1 1279 124 124 LYS C C 175.141 0.450 1 1280 124 124 LYS CA C 54.444 0.450 1 1281 124 124 LYS CB C 33.492 0.450 1 1282 124 124 LYS CG C 23.664 0.450 1 1283 124 124 LYS CD C 29.005 0.450 1 1284 124 124 LYS N N 125.058 0.450 1 1285 125 125 LYS H H 9.215 0.040 1 1286 125 125 LYS HA H 4.367 0.040 1 1287 125 125 LYS HB2 H 1.871 0.040 2 1288 125 125 LYS HB3 H 1.691 0.040 2 1289 125 125 LYS HG2 H 1.209 0.040 2 1290 125 125 LYS HG3 H 0.930 0.040 2 1291 125 125 LYS HD2 H 1.620 0.040 1 1292 125 125 LYS HD3 H 1.620 0.040 1 1293 125 125 LYS HE2 H 2.971 0.040 1 1294 125 125 LYS HE3 H 2.971 0.040 1 1295 125 125 LYS C C 176.828 0.450 1 1296 125 125 LYS CA C 56.752 0.450 1 1297 125 125 LYS CB C 32.912 0.450 1 1298 125 125 LYS CG C 25.132 0.450 1 1299 125 125 LYS CD C 29.308 0.450 1 1300 125 125 LYS CE C 42.172 0.450 1 1301 125 125 LYS N N 126.114 0.450 1 1302 126 126 ILE H H 8.777 0.040 1 1303 126 126 ILE HA H 4.302 0.040 1 1304 126 126 ILE HB H 1.797 0.040 1 1305 126 126 ILE HG12 H 1.259 0.040 2 1306 126 126 ILE HG13 H 0.974 0.040 2 1307 126 126 ILE HG2 H 0.895 0.040 1 1308 126 126 ILE HD1 H 0.807 0.040 1 1309 126 126 ILE C C 175.240 0.450 1 1310 126 126 ILE CA C 60.067 0.450 1 1311 126 126 ILE CB C 38.611 0.450 1 1312 126 126 ILE CG1 C 26.247 0.450 1 1313 126 126 ILE CG2 C 17.516 0.450 1 1314 126 126 ILE CD1 C 12.784 0.450 1 1315 126 126 ILE N N 125.207 0.450 1 1316 127 127 ALA H H 8.196 0.040 1 1317 127 127 ALA HA H 4.377 0.040 1 1318 127 127 ALA HB H 1.366 0.040 1 1319 127 127 ALA CA C 51.557 0.450 1 1320 127 127 ALA CB C 19.713 0.450 1 1321 127 127 ALA N N 126.609 0.450 1 stop_ save_