data_18833 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; cis form of a photoswitchable PDZ domain crosslinked with an azobenzene derivative ; _BMRB_accession_number 18833 _BMRB_flat_file_name bmr18833.str _Entry_type original _Submission_date 2012-11-09 _Accession_date 2012-11-09 _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 Walser Reto . . 2 Zerbe Oliver . . 3 Hamm Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 513 "13C chemical shifts" 394 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-07-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Kinetic response of a photoperturbed allosteric protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23818626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchli Brigitte . . 2 Waldauer Steven A. . 3 Walser Reto . . 4 Donten Mateusz L. . 5 Pfister Rolf . . 6 Blochliger Nicolas . . 7 Steiner Sandra . . 8 Caflisch Amedeo . . 9 Zerbe Oliver . . 10 Hamm Peter . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11725 _Page_last 11730 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PDZ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDZ $PDZ entity_33B $entity_33B 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_PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ _Molecular_mass 10067.491 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GPKPGDIFEVELAKNDNSLG ICVTGGVNTSVRHGGIYVKA VIPQGAAESDGRIHKGDRVL AVNGVSLEGATHKQAVCTLR NTGQVVHLLLEKGQSPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 LYS 4 4 PRO 5 5 GLY 6 6 ASP 7 7 ILE 8 8 PHE 9 9 GLU 10 10 VAL 11 11 GLU 12 12 LEU 13 13 ALA 14 14 LYS 15 15 ASN 16 16 ASP 17 17 ASN 18 18 SER 19 19 LEU 20 20 GLY 21 21 ILE 22 22 CYS 23 23 VAL 24 24 THR 25 25 GLY 26 26 GLY 27 27 VAL 28 28 ASN 29 29 THR 30 30 SER 31 31 VAL 32 32 ARG 33 33 HIS 34 34 GLY 35 35 GLY 36 36 ILE 37 37 TYR 38 38 VAL 39 39 LYS 40 40 ALA 41 41 VAL 42 42 ILE 43 43 PRO 44 44 GLN 45 45 GLY 46 46 ALA 47 47 ALA 48 48 GLU 49 49 SER 50 50 ASP 51 51 GLY 52 52 ARG 53 53 ILE 54 54 HIS 55 55 LYS 56 56 GLY 57 57 ASP 58 58 ARG 59 59 VAL 60 60 LEU 61 61 ALA 62 62 VAL 63 63 ASN 64 64 GLY 65 65 VAL 66 66 SER 67 67 LEU 68 68 GLU 69 69 GLY 70 70 ALA 71 71 THR 72 72 HIS 73 73 LYS 74 74 GLN 75 75 ALA 76 76 VAL 77 77 CYS 78 78 THR 79 79 LEU 80 80 ARG 81 81 ASN 82 82 THR 83 83 GLY 84 84 GLN 85 85 VAL 86 86 VAL 87 87 HIS 88 88 LEU 89 89 LEU 90 90 LEU 91 91 GLU 92 92 LYS 93 93 GLY 94 94 GLN 95 95 SER 96 96 PRO 97 97 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18834 PDZ 100.00 97 100.00 100.00 3.95e-62 BMRB 4123 "second PDZ domain from human phosphatase hPTP1E" 98.97 96 97.92 97.92 6.71e-59 BMRB 4124 "second PDZ domain from hPTP1E" 98.97 96 97.92 97.92 6.71e-59 BMRB 4516 "HUMAN PHOSPHATASE HPTP1E" 98.97 96 97.92 97.92 6.71e-59 PDB 1D5G "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e Complexed With A Peptide" 97.94 96 97.89 97.89 6.76e-58 PDB 2M0Z "Cis Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" 100.00 97 100.00 100.00 3.95e-62 PDB 2M10 "Trans Form Of A Photoswitchable Pdz Domain Crosslinked With An Azobenzene Derivative" 100.00 97 100.00 100.00 3.95e-62 PDB 3LNX "Second Pdz Domain From Human Ptp1e" 98.97 96 97.92 97.92 6.71e-59 PDB 3LNY "Second Pdz Domain From Human Ptp1e In Complex With Ra-Gef2 Peptide" 98.97 96 97.92 97.92 6.71e-59 PDB 3PDZ "Solution Structure Of The Pdz2 Domain From Human Phosphatase Hptp1e" 98.97 96 97.92 97.92 6.71e-59 stop_ save_ ############# # Ligands # ############# save_33B _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}' _BMRB_code 33B _PDB_code 33B _Molecular_mass 525.340 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details . 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 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? S6 S6 S . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? N11 N11 N . 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 . ? S17 S17 S . 0 . ? N18 N18 N . 0 . ? C19 C19 C . 0 . ? O19 O19 O . 0 . ? C20 C20 C . 0 . ? O61 O61 O . 0 . ? O62 O62 O . 0 . ? O63 O63 O . 0 . ? O71 O71 O . 0 . ? O72 O72 O . 0 . ? O73 O73 O . 0 . ? HN3 HN3 H . 0 . ? H5 H5 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? CL1 CL1 CL . 0 . ? H1 H1 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? HN18 HN18 H . 0 . ? CL2 CL2 CL . 0 . ? H20 H20 H . 0 . ? H1A H1A H . 0 . ? H20A H20A H . 0 . ? HO62 HO62 H . 0 . ? HO72 HO72 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 H1 ? ? SING C1 H1A ? ? SING C2 N3 ? ? DOUB O2 C2 ? ? SING N3 HN3 ? ? SING C4 N3 ? ? SING C4 C5 ? ? SING C5 H5 ? ? DOUB C6 C4 ? ? SING S6 C6 ? ? SING S6 O62 ? ? DOUB C7 C5 ? ? SING C7 H7 ? ? SING C8 C6 ? ? DOUB C8 C9 ? ? SING C9 C7 ? ? SING N10 C9 ? ? DOUB N10 N11 ? ? SING C12 N11 ? ? SING C12 C13 ? ? SING C13 H13 ? ? DOUB C14 C12 ? ? DOUB C15 C13 ? ? SING C15 H15 ? ? SING C16 C14 ? ? DOUB C16 C17 ? ? SING C17 C15 ? ? SING S17 C16 ? ? SING N18 C17 ? ? SING N18 C19 ? ? DOUB C19 O19 ? ? SING C20 C19 ? ? SING C20 CL2 ? ? SING C20 H20A ? ? DOUB O61 S6 ? ? SING O62 HO62 ? ? DOUB O63 S6 ? ? DOUB O71 S17 ? ? SING O72 S17 ? ? SING O72 HO72 ? ? DOUB O73 S17 ? ? SING H8 C8 ? ? SING CL1 C1 ? ? SING H14 C14 ? ? SING HN18 N18 ? ? SING H20 C20 ? ? 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 $PDZ Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PDZ 'recombinant technology' . . . 'BL21 (DE3)' pET30a(+) $entity_33B 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'sample used for measuring RDCs' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ 0.75 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' C12E5 4.3 % 'natural abundance' n-hexanol 1.8 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'sample used for measuring RDCs' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ 0.75 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' 'Pf1 phage' 8.5 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ 0.75 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Cara _Saveframe_category software _Name CARA _Version 1.9.0b3 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version '3.80F1 Rev 2012.080.14.41' loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.32 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'data analysis' 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 Bruker _Model Avance _Field_strength 700 _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 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' 0.2 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.71 internal indirect . . . 0.25144953 water H 1 protons ppm 4.71 internal direct . . . 1 water N 15 protons ppm 4.71 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PDZ _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 3.883 0.020 1 2 1 1 GLY HA3 H 3.883 0.020 1 3 1 1 GLY CA C 43.291 0.3 1 4 2 2 PRO HA H 4.472 0.020 1 5 2 2 PRO HB2 H 1.468 0.020 2 6 2 2 PRO HB3 H 2.072 0.020 2 7 2 2 PRO HG2 H 1.324 0.020 2 8 2 2 PRO HG3 H 1.366 0.020 2 9 2 2 PRO HD2 H 3.320 0.020 2 10 2 2 PRO HD3 H 3.372 0.020 2 11 2 2 PRO C C 175.867 0.3 1 12 2 2 PRO CA C 62.840 0.3 1 13 2 2 PRO CB C 32.313 0.3 1 14 2 2 PRO CG C 26.654 0.3 1 15 2 2 PRO CD C 49.658 0.3 1 16 3 3 LYS H H 8.933 0.020 1 17 3 3 LYS HA H 4.607 0.020 1 18 3 3 LYS HB2 H 1.757 0.020 1 19 3 3 LYS HB3 H 1.757 0.020 1 20 3 3 LYS HG2 H 1.495 0.020 1 21 3 3 LYS HG3 H 1.495 0.020 1 22 3 3 LYS HD2 H 1.694 0.020 1 23 3 3 LYS HD3 H 1.694 0.020 1 24 3 3 LYS HE2 H 3.045 0.020 1 25 3 3 LYS HE3 H 3.045 0.020 1 26 3 3 LYS CA C 53.607 0.3 1 27 3 3 LYS CB C 31.587 0.3 1 28 3 3 LYS CG C 24.363 0.3 1 29 3 3 LYS CD C 28.745 0.3 1 30 3 3 LYS CE C 42.055 0.3 1 31 3 3 LYS N N 124.698 0.3 1 32 4 4 PRO HA H 3.941 0.020 1 33 4 4 PRO HB2 H 2.092 0.020 2 34 4 4 PRO HB3 H 1.823 0.020 2 35 4 4 PRO HG2 H 1.997 0.020 2 36 4 4 PRO HG3 H 2.137 0.020 2 37 4 4 PRO HD2 H 3.536 0.020 2 38 4 4 PRO HD3 H 3.793 0.020 2 39 4 4 PRO C C 177.504 0.3 1 40 4 4 PRO CA C 64.512 0.3 1 41 4 4 PRO CB C 31.670 0.3 1 42 4 4 PRO CG C 27.890 0.3 1 43 4 4 PRO CD C 50.141 0.3 1 44 5 5 GLY H H 9.014 0.020 1 45 5 5 GLY HA2 H 3.755 0.020 2 46 5 5 GLY HA3 H 4.388 0.020 2 47 5 5 GLY C C 174.146 0.3 1 48 5 5 GLY CA C 45.072 0.3 1 49 5 5 GLY N N 113.652 0.3 1 50 6 6 ASP H H 8.489 0.020 1 51 6 6 ASP HA H 4.671 0.020 1 52 6 6 ASP HB2 H 2.964 0.020 2 53 6 6 ASP HB3 H 2.665 0.020 2 54 6 6 ASP C C 175.762 0.3 1 55 6 6 ASP CA C 54.899 0.3 1 56 6 6 ASP CB C 41.406 0.3 1 57 6 6 ASP N N 121.766 0.3 1 58 7 7 ILE H H 8.368 0.020 1 59 7 7 ILE HA H 5.333 0.020 1 60 7 7 ILE HB H 1.765 0.020 1 61 7 7 ILE HG12 H 1.642 0.020 2 62 7 7 ILE HG13 H 1.180 0.020 2 63 7 7 ILE HG2 H 0.835 0.020 1 64 7 7 ILE HD1 H 0.807 0.020 1 65 7 7 ILE C C 176.854 0.3 1 66 7 7 ILE CA C 59.632 0.3 1 67 7 7 ILE CB C 38.215 0.3 1 68 7 7 ILE CG1 C 27.765 0.3 1 69 7 7 ILE CG2 C 17.769 0.3 1 70 7 7 ILE CD1 C 12.407 0.3 1 71 7 7 ILE N N 121.794 0.3 1 72 8 8 PHE H H 9.498 0.020 1 73 8 8 PHE HA H 5.064 0.020 1 74 8 8 PHE HB2 H 3.035 0.020 1 75 8 8 PHE HB3 H 3.035 0.020 1 76 8 8 PHE HD1 H 7.023 0.020 1 77 8 8 PHE HD2 H 7.023 0.020 1 78 8 8 PHE HE1 H 6.791 0.020 1 79 8 8 PHE HE2 H 6.791 0.020 1 80 8 8 PHE HZ H 7.325 0.020 1 81 8 8 PHE C C 171.167 0.3 1 82 8 8 PHE CA C 55.550 0.3 1 83 8 8 PHE CB C 41.333 0.3 1 84 8 8 PHE CD1 C 131.889 0.3 1 85 8 8 PHE CD2 C 131.889 0.3 1 86 8 8 PHE CE1 C 131.229 0.3 1 87 8 8 PHE CE2 C 131.229 0.3 1 88 8 8 PHE CZ C 129.690 0.3 1 89 8 8 PHE N N 125.873 0.3 1 90 9 9 GLU H H 8.502 0.020 1 91 9 9 GLU HA H 5.215 0.020 1 92 9 9 GLU HB2 H 1.853 0.020 2 93 9 9 GLU HB3 H 1.896 0.020 2 94 9 9 GLU HG2 H 2.152 0.020 1 95 9 9 GLU HG3 H 2.152 0.020 1 96 9 9 GLU C C 176.019 0.3 1 97 9 9 GLU CA C 53.989 0.3 1 98 9 9 GLU CB C 33.411 0.3 1 99 9 9 GLU CG C 37.097 0.3 1 100 9 9 GLU N N 119.065 0.3 1 101 10 10 VAL H H 8.581 0.020 1 102 10 10 VAL HA H 4.135 0.020 1 103 10 10 VAL HB H 1.675 0.020 1 104 10 10 VAL HG1 H 0.835 0.020 2 105 10 10 VAL HG2 H 0.791 0.020 2 106 10 10 VAL C C 173.177 0.3 1 107 10 10 VAL CA C 61.113 0.3 1 108 10 10 VAL CB C 36.781 0.3 1 109 10 10 VAL CG1 C 21.507 0.3 1 110 10 10 VAL CG2 C 22.696 0.3 1 111 10 10 VAL N N 120.078 0.3 1 112 11 11 GLU H H 7.810 0.020 1 113 11 11 GLU HA H 4.999 0.020 1 114 11 11 GLU HB2 H 1.884 0.020 2 115 11 11 GLU HB3 H 1.791 0.020 2 116 11 11 GLU HG2 H 1.805 0.020 1 117 11 11 GLU HG3 H 1.805 0.020 1 118 11 11 GLU C C 174.618 0.3 1 119 11 11 GLU CA C 54.814 0.3 1 120 11 11 GLU CB C 31.008 0.3 1 121 11 11 GLU CG C 37.162 0.3 1 122 11 11 GLU N N 126.482 0.3 1 123 12 12 LEU H H 8.888 0.020 1 124 12 12 LEU HA H 4.654 0.020 1 125 12 12 LEU HB2 H 1.301 0.020 1 126 12 12 LEU HB3 H 1.301 0.020 1 127 12 12 LEU HG H 1.363 0.020 1 128 12 12 LEU HD1 H 0.715 0.020 2 129 12 12 LEU HD2 H 0.736 0.020 2 130 12 12 LEU C C 174.013 0.3 1 131 12 12 LEU CA C 53.174 0.3 1 132 12 12 LEU CB C 45.866 0.3 1 133 12 12 LEU CG C 26.311 0.3 1 134 12 12 LEU CD1 C 25.525 0.3 1 135 12 12 LEU CD2 C 24.856 0.3 1 136 12 12 LEU N N 126.093 0.3 1 137 13 13 ALA H H 8.494 0.020 1 138 13 13 ALA HA H 5.101 0.020 1 139 13 13 ALA HB H 1.323 0.020 1 140 13 13 ALA C C 177.290 0.3 1 141 13 13 ALA CA C 49.883 0.3 1 142 13 13 ALA CB C 19.409 0.3 1 143 13 13 ALA N N 126.137 0.3 1 144 14 14 LYS H H 8.486 0.020 1 145 14 14 LYS HA H 3.798 0.020 1 146 14 14 LYS HB2 H 1.751 0.020 1 147 14 14 LYS HB3 H 1.751 0.020 1 148 14 14 LYS HG2 H 0.867 0.020 1 149 14 14 LYS HG3 H 0.867 0.020 1 150 14 14 LYS HD2 H 1.489 0.020 2 151 14 14 LYS HD3 H 1.333 0.020 2 152 14 14 LYS HE2 H 2.796 0.020 1 153 14 14 LYS HE3 H 2.796 0.020 1 154 14 14 LYS C C 176.313 0.3 1 155 14 14 LYS CA C 57.798 0.3 1 156 14 14 LYS CB C 33.913 0.3 1 157 14 14 LYS CG C 26.883 0.3 1 158 14 14 LYS CD C 29.965 0.3 1 159 14 14 LYS CE C 42.009 0.3 1 160 14 14 LYS N N 120.270 0.3 1 161 15 15 ASN H H 8.139 0.020 1 162 15 15 ASN HA H 4.824 0.020 1 163 15 15 ASN HB2 H 2.785 0.020 2 164 15 15 ASN HB3 H 2.831 0.020 2 165 15 15 ASN CA C 52.779 0.3 1 166 15 15 ASN CB C 40.122 0.3 1 167 15 15 ASN N N 117.746 0.3 1 168 16 16 ASP HA H 4.301 0.020 1 169 16 16 ASP HB2 H 2.895 0.020 2 170 16 16 ASP HB3 H 2.552 0.020 2 171 16 16 ASP C C 175.367 0.3 1 172 16 16 ASP CA C 55.452 0.3 1 173 16 16 ASP CB C 39.456 0.3 1 174 17 17 ASN H H 8.698 0.020 1 175 17 17 ASN HA H 4.380 0.020 1 176 17 17 ASN HB2 H 2.828 0.020 2 177 17 17 ASN HB3 H 3.084 0.020 2 178 17 17 ASN C C 174.599 0.3 1 179 17 17 ASN CA C 53.793 0.3 1 180 17 17 ASN CB C 38.716 0.3 1 181 17 17 ASN N N 111.793 0.3 1 182 18 18 SER H H 7.989 0.020 1 183 18 18 SER HA H 4.827 0.020 1 184 18 18 SER HB2 H 3.779 0.020 2 185 18 18 SER HB3 H 3.903 0.020 2 186 18 18 SER CA C 56.795 0.3 1 187 18 18 SER CB C 64.855 0.3 1 188 18 18 SER N N 112.321 0.3 1 189 19 19 LEU H H 9.247 0.020 1 190 19 19 LEU HA H 4.166 0.020 1 191 19 19 LEU HB2 H 1.745 0.020 2 192 19 19 LEU HB3 H 1.550 0.020 2 193 19 19 LEU HG H 1.615 0.020 1 194 19 19 LEU HD1 H 0.870 0.020 2 195 19 19 LEU HD2 H 0.733 0.020 2 196 19 19 LEU C C 177.329 0.3 1 197 19 19 LEU CA C 56.513 0.3 1 198 19 19 LEU CB C 43.319 0.3 1 199 19 19 LEU CG C 26.767 0.3 1 200 19 19 LEU CD1 C 25.727 0.3 1 201 19 19 LEU CD2 C 24.207 0.3 1 202 19 19 LEU N N 127.097 0.3 1 203 20 20 GLY H H 8.664 0.020 1 204 20 20 GLY HA2 H 3.820 0.020 2 205 20 20 GLY HA3 H 4.165 0.020 2 206 20 20 GLY C C 175.984 0.3 1 207 20 20 GLY CA C 46.799 0.3 1 208 20 20 GLY N N 104.340 0.3 1 209 21 21 ILE H H 7.614 0.020 1 210 21 21 ILE HA H 4.996 0.020 1 211 21 21 ILE HB H 1.554 0.020 1 212 21 21 ILE HG12 H 1.433 0.020 1 213 21 21 ILE HG13 H 1.433 0.020 1 214 21 21 ILE HG2 H 0.734 0.020 1 215 21 21 ILE HD1 H 0.587 0.020 1 216 21 21 ILE C C 175.972 0.3 1 217 21 21 ILE CA C 59.781 0.3 1 218 21 21 ILE CB C 42.622 0.3 1 219 21 21 ILE CG1 C 26.329 0.3 1 220 21 21 ILE CG2 C 18.533 0.3 1 221 21 21 ILE CD1 C 13.668 0.3 1 222 21 21 ILE N N 115.279 0.3 1 223 22 22 CYS H H 8.506 0.020 1 224 22 22 CYS HA H 5.271 0.020 1 225 22 22 CYS HB2 H 3.807 0.020 2 226 22 22 CYS HB3 H 2.335 0.020 2 227 22 22 CYS C C 175.904 0.3 1 228 22 22 CYS CA C 51.945 0.3 1 229 22 22 CYS CB C 35.192 0.3 1 230 22 22 CYS N N 122.210 0.3 1 231 23 23 VAL H H 9.203 0.020 1 232 23 23 VAL HA H 5.467 0.020 1 233 23 23 VAL HB H 2.202 0.020 1 234 23 23 VAL HG1 H 0.541 0.020 2 235 23 23 VAL HG2 H 0.636 0.020 2 236 23 23 VAL C C 173.821 0.3 1 237 23 23 VAL CA C 59.820 0.3 1 238 23 23 VAL CB C 35.755 0.3 1 239 23 23 VAL CG1 C 21.782 0.3 1 240 23 23 VAL CG2 C 17.413 0.3 1 241 23 23 VAL N N 117.739 0.3 1 242 24 24 THR H H 9.237 0.020 1 243 24 24 THR HA H 4.649 0.020 1 244 24 24 THR HB H 3.903 0.020 1 245 24 24 THR HG2 H 1.106 0.020 1 246 24 24 THR C C 171.786 0.3 1 247 24 24 THR CA C 59.529 0.3 1 248 24 24 THR CB C 70.563 0.3 1 249 24 24 THR CG2 C 18.917 0.3 1 250 24 24 THR N N 114.753 0.3 1 251 25 25 GLY H H 8.291 0.020 1 252 25 25 GLY HA2 H 4.083 0.020 2 253 25 25 GLY HA3 H 5.239 0.020 2 254 25 25 GLY C C 174.099 0.3 1 255 25 25 GLY CA C 44.612 0.3 1 256 25 25 GLY N N 111.927 0.3 1 257 26 26 GLY H H 7.545 0.020 1 258 26 26 GLY HA2 H 3.733 0.020 2 259 26 26 GLY HA3 H 4.573 0.020 2 260 26 26 GLY C C 176.180 0.3 1 261 26 26 GLY CA C 43.803 0.3 1 262 26 26 GLY N N 107.140 0.3 1 263 27 27 VAL H H 8.091 0.020 1 264 27 27 VAL HA H 4.126 0.020 1 265 27 27 VAL HB H 2.079 0.020 1 266 27 27 VAL HG1 H 0.907 0.020 2 267 27 27 VAL HG2 H 0.872 0.020 2 268 27 27 VAL C C 175.764 0.3 1 269 27 27 VAL CA C 63.795 0.3 1 270 27 27 VAL CB C 31.983 0.3 1 271 27 27 VAL CG1 C 21.192 0.3 1 272 27 27 VAL CG2 C 19.892 0.3 1 273 27 27 VAL N N 116.837 0.3 1 274 28 28 ASN H H 8.795 0.020 1 275 28 28 ASN HA H 4.809 0.020 1 276 28 28 ASN HB2 H 2.893 0.020 2 277 28 28 ASN HB3 H 3.074 0.020 2 278 28 28 ASN C C 174.860 0.3 1 279 28 28 ASN CA C 53.455 0.3 1 280 28 28 ASN CB C 37.747 0.3 1 281 28 28 ASN N N 117.997 0.3 1 282 29 29 THR H H 7.858 0.020 1 283 29 29 THR HA H 4.689 0.020 1 284 29 29 THR HB H 4.432 0.020 1 285 29 29 THR HG2 H 1.097 0.020 1 286 29 29 THR CA C 61.526 0.3 1 287 29 29 THR CB C 70.889 0.3 1 288 29 29 THR CG2 C 21.380 0.3 1 289 29 29 THR N N 111.381 0.3 1 290 30 30 SER H H 8.433 0.020 1 291 30 30 SER HA H 4.535 0.020 1 292 30 30 SER HB2 H 3.897 0.020 2 293 30 30 SER HB3 H 4.010 0.020 2 294 30 30 SER C C 174.879 0.3 1 295 30 30 SER CA C 58.380 0.3 1 296 30 30 SER CB C 63.532 0.3 1 297 30 30 SER N N 114.070 0.3 1 298 31 31 VAL H H 7.588 0.020 1 299 31 31 VAL HA H 4.091 0.020 1 300 31 31 VAL HB H 2.135 0.020 1 301 31 31 VAL HG1 H 0.967 0.020 2 302 31 31 VAL HG2 H 1.055 0.020 2 303 31 31 VAL C C 176.528 0.3 1 304 31 31 VAL CA C 62.145 0.3 1 305 31 31 VAL CB C 32.500 0.3 1 306 31 31 VAL CG1 C 21.283 0.3 1 307 31 31 VAL CG2 C 20.474 0.3 1 308 31 31 VAL N N 118.337 0.3 1 309 32 32 ARG H H 8.511 0.020 1 310 32 32 ARG HA H 4.011 0.020 1 311 32 32 ARG HB2 H 1.573 0.020 2 312 32 32 ARG HB3 H 1.655 0.020 2 313 32 32 ARG HG2 H 1.133 0.020 2 314 32 32 ARG HG3 H 1.367 0.020 2 315 32 32 ARG HD2 H 3.031 0.020 1 316 32 32 ARG HD3 H 3.031 0.020 1 317 32 32 ARG CA C 57.972 0.3 1 318 32 32 ARG CB C 29.575 0.3 1 319 32 32 ARG CG C 26.711 0.3 1 320 32 32 ARG CD C 43.141 0.3 1 321 32 32 ARG N N 124.670 0.3 1 322 33 33 HIS HA H 4.573 0.020 1 323 33 33 HIS HB2 H 3.358 0.020 2 324 33 33 HIS HB3 H 3.249 0.020 2 325 33 33 HIS HD2 H 7.022 0.020 1 326 33 33 HIS C C 175.064 0.3 1 327 33 33 HIS CA C 56.831 0.3 1 328 33 33 HIS CB C 29.118 0.3 1 329 33 33 HIS CD2 C 119.978 0.3 1 330 34 34 GLY H H 8.471 0.020 1 331 34 34 GLY HA2 H 3.786 0.020 2 332 34 34 GLY HA3 H 3.909 0.020 2 333 34 34 GLY C C 174.582 0.3 1 334 34 34 GLY CA C 46.581 0.3 1 335 34 34 GLY N N 109.531 0.3 1 336 35 35 GLY H H 7.833 0.020 1 337 35 35 GLY HA2 H 3.399 0.020 2 338 35 35 GLY HA3 H 3.933 0.020 2 339 35 35 GLY C C 170.505 0.3 1 340 35 35 GLY CA C 44.577 0.3 1 341 35 35 GLY N N 105.151 0.3 1 342 36 36 ILE H H 8.350 0.020 1 343 36 36 ILE HA H 4.712 0.020 1 344 36 36 ILE HB H 2.126 0.020 1 345 36 36 ILE HG12 H 1.751 0.020 2 346 36 36 ILE HG13 H 1.108 0.020 2 347 36 36 ILE HG2 H 0.596 0.020 1 348 36 36 ILE HD1 H 0.521 0.020 1 349 36 36 ILE C C 174.641 0.3 1 350 36 36 ILE CA C 57.084 0.3 1 351 36 36 ILE CB C 35.732 0.3 1 352 36 36 ILE CG1 C 25.898 0.3 1 353 36 36 ILE CG2 C 16.987 0.3 1 354 36 36 ILE CD1 C 9.020 0.3 1 355 36 36 ILE N N 119.676 0.3 1 356 37 37 TYR H H 8.892 0.020 1 357 37 37 TYR HA H 5.307 0.020 1 358 37 37 TYR HB2 H 2.442 0.020 2 359 37 37 TYR HB3 H 2.625 0.020 2 360 37 37 TYR HD1 H 6.936 0.020 1 361 37 37 TYR HD2 H 6.936 0.020 1 362 37 37 TYR HE1 H 6.811 0.020 1 363 37 37 TYR HE2 H 6.811 0.020 1 364 37 37 TYR C C 176.165 0.3 1 365 37 37 TYR CA C 55.847 0.3 1 366 37 37 TYR CB C 42.329 0.3 1 367 37 37 TYR CD1 C 133.608 0.3 1 368 37 37 TYR CD2 C 133.608 0.3 1 369 37 37 TYR CE1 C 117.277 0.3 1 370 37 37 TYR CE2 C 117.277 0.3 1 371 37 37 TYR N N 123.307 0.3 1 372 38 38 VAL H H 9.365 0.020 1 373 38 38 VAL HA H 3.736 0.020 1 374 38 38 VAL HB H 2.286 0.020 1 375 38 38 VAL HG1 H 0.659 0.020 2 376 38 38 VAL HG2 H 0.703 0.020 2 377 38 38 VAL C C 175.983 0.3 1 378 38 38 VAL CA C 64.670 0.3 1 379 38 38 VAL CB C 31.528 0.3 1 380 38 38 VAL CG1 C 21.955 0.3 1 381 38 38 VAL CG2 C 21.432 0.3 1 382 38 38 VAL N N 120.580 0.3 1 383 39 39 LYS H H 9.560 0.020 1 384 39 39 LYS HA H 4.385 0.020 1 385 39 39 LYS HB2 H 1.358 0.020 2 386 39 39 LYS HB3 H 1.671 0.020 2 387 39 39 LYS HG2 H 1.351 0.020 2 388 39 39 LYS HG3 H 1.181 0.020 2 389 39 39 LYS HD2 H 1.672 0.020 2 390 39 39 LYS HD3 H 1.539 0.020 2 391 39 39 LYS HE2 H 2.943 0.020 1 392 39 39 LYS HE3 H 2.943 0.020 1 393 39 39 LYS C C 174.520 0.3 1 394 39 39 LYS CA C 56.509 0.3 1 395 39 39 LYS CB C 34.634 0.3 1 396 39 39 LYS CG C 24.522 0.3 1 397 39 39 LYS CD C 29.632 0.3 1 398 39 39 LYS CE C 42.245 0.3 1 399 39 39 LYS N N 133.297 0.3 1 400 40 40 ALA H H 7.498 0.020 1 401 40 40 ALA HA H 4.505 0.020 1 402 40 40 ALA HB H 1.199 0.020 1 403 40 40 ALA C C 174.639 0.3 1 404 40 40 ALA CA C 51.795 0.3 1 405 40 40 ALA CB C 22.480 0.3 1 406 40 40 ALA N N 118.155 0.3 1 407 41 41 VAL H H 8.634 0.020 1 408 41 41 VAL HA H 4.409 0.020 1 409 41 41 VAL HB H 1.976 0.020 1 410 41 41 VAL HG1 H 0.751 0.020 2 411 41 41 VAL HG2 H 0.696 0.020 2 412 41 41 VAL C C 175.829 0.3 1 413 41 41 VAL CA C 61.304 0.3 1 414 41 41 VAL CB C 32.195 0.3 1 415 41 41 VAL CG1 C 21.661 0.3 1 416 41 41 VAL CG2 C 20.689 0.3 1 417 41 41 VAL N N 121.634 0.3 1 418 42 42 ILE H H 7.944 0.020 1 419 42 42 ILE HA H 4.146 0.020 1 420 42 42 ILE HB H 1.711 0.020 1 421 42 42 ILE HG12 H 1.361 0.020 2 422 42 42 ILE HG13 H 1.125 0.020 2 423 42 42 ILE HG2 H 0.957 0.020 1 424 42 42 ILE HD1 H 0.747 0.020 1 425 42 42 ILE CA C 58.646 0.3 1 426 42 42 ILE CB C 38.005 0.3 1 427 42 42 ILE CG1 C 27.167 0.3 1 428 42 42 ILE CG2 C 16.228 0.3 1 429 42 42 ILE CD1 C 11.012 0.3 1 430 42 42 ILE N N 128.094 0.3 1 431 43 43 PRO HA H 4.451 0.020 1 432 43 43 PRO HB2 H 1.870 0.020 2 433 43 43 PRO HB3 H 2.397 0.020 2 434 43 43 PRO HG2 H 2.005 0.020 2 435 43 43 PRO HG3 H 2.144 0.020 2 436 43 43 PRO HD2 H 3.608 0.020 2 437 43 43 PRO HD3 H 4.092 0.020 2 438 43 43 PRO C C 177.234 0.3 1 439 43 43 PRO CA C 64.197 0.3 1 440 43 43 PRO CB C 31.845 0.3 1 441 43 43 PRO CG C 27.879 0.3 1 442 43 43 PRO CD C 51.845 0.3 1 443 44 44 GLN H H 9.345 0.020 1 444 44 44 GLN HA H 3.849 0.020 1 445 44 44 GLN HB2 H 2.308 0.020 2 446 44 44 GLN HB3 H 2.384 0.020 2 447 44 44 GLN HG2 H 2.248 0.020 2 448 44 44 GLN HG3 H 2.336 0.020 2 449 44 44 GLN C C 175.752 0.3 1 450 44 44 GLN CA C 58.132 0.3 1 451 44 44 GLN CB C 26.474 0.3 1 452 44 44 GLN CG C 35.086 0.3 1 453 44 44 GLN N N 116.825 0.3 1 454 45 45 GLY H H 7.887 0.020 1 455 45 45 GLY HA2 H 4.299 0.020 2 456 45 45 GLY HA3 H 3.840 0.020 2 457 45 45 GLY C C 174.374 0.3 1 458 45 45 GLY CA C 44.724 0.3 1 459 45 45 GLY N N 106.186 0.3 1 460 46 46 ALA H H 8.907 0.020 1 461 46 46 ALA HA H 4.059 0.020 1 462 46 46 ALA HB H 1.484 0.020 1 463 46 46 ALA C C 180.628 0.3 1 464 46 46 ALA CA C 55.035 0.3 1 465 46 46 ALA CB C 18.622 0.3 1 466 46 46 ALA N N 120.843 0.3 1 467 47 47 ALA H H 7.856 0.020 1 468 47 47 ALA HA H 4.071 0.020 1 469 47 47 ALA HB H 1.268 0.020 1 470 47 47 ALA C C 180.589 0.3 1 471 47 47 ALA CA C 54.846 0.3 1 472 47 47 ALA CB C 18.769 0.3 1 473 47 47 ALA N N 118.721 0.3 1 474 48 48 GLU H H 9.195 0.020 1 475 48 48 GLU HA H 3.809 0.020 1 476 48 48 GLU HB2 H 2.081 0.020 2 477 48 48 GLU HB3 H 1.931 0.020 2 478 48 48 GLU HG2 H 2.147 0.020 1 479 48 48 GLU HG3 H 2.147 0.020 1 480 48 48 GLU C C 178.120 0.3 1 481 48 48 GLU CA C 59.857 0.3 1 482 48 48 GLU CB C 29.619 0.3 1 483 48 48 GLU CG C 37.339 0.3 1 484 48 48 GLU N N 124.373 0.3 1 485 49 49 SER H H 8.020 0.020 1 486 49 49 SER HA H 4.099 0.020 1 487 49 49 SER HB2 H 3.902 0.020 1 488 49 49 SER HB3 H 3.902 0.020 1 489 49 49 SER C C 175.707 0.3 1 490 49 49 SER CA C 61.168 0.3 1 491 49 49 SER CB C 62.775 0.3 1 492 49 49 SER N N 113.220 0.3 1 493 50 50 ASP H H 7.579 0.020 1 494 50 50 ASP HA H 4.380 0.020 1 495 50 50 ASP HB2 H 2.589 0.020 2 496 50 50 ASP HB3 H 2.671 0.020 2 497 50 50 ASP C C 177.650 0.3 1 498 50 50 ASP CA C 57.197 0.3 1 499 50 50 ASP CB C 44.235 0.3 1 500 50 50 ASP N N 120.022 0.3 1 501 51 51 GLY H H 7.364 0.020 1 502 51 51 GLY HA2 H 3.887 0.020 2 503 51 51 GLY HA3 H 4.086 0.020 2 504 51 51 GLY C C 175.026 0.3 1 505 51 51 GLY CA C 46.346 0.3 1 506 51 51 GLY N N 102.979 0.3 1 507 52 52 ARG H H 7.958 0.020 1 508 52 52 ARG HA H 4.308 0.020 1 509 52 52 ARG HB2 H 1.697 0.020 2 510 52 52 ARG HB3 H 1.800 0.020 2 511 52 52 ARG HG2 H 1.740 0.020 2 512 52 52 ARG HG3 H 1.647 0.020 2 513 52 52 ARG HD2 H 3.399 0.020 2 514 52 52 ARG HD3 H 3.127 0.020 2 515 52 52 ARG C C 175.898 0.3 1 516 52 52 ARG CA C 57.904 0.3 1 517 52 52 ARG CB C 32.999 0.3 1 518 52 52 ARG CG C 27.480 0.3 1 519 52 52 ARG CD C 43.996 0.3 1 520 52 52 ARG N N 117.501 0.3 1 521 53 53 ILE H H 8.223 0.020 1 522 53 53 ILE HA H 4.232 0.020 1 523 53 53 ILE HB H 1.391 0.020 1 524 53 53 ILE HG12 H 1.732 0.020 2 525 53 53 ILE HG13 H 0.886 0.020 2 526 53 53 ILE HG2 H 0.752 0.020 1 527 53 53 ILE HD1 H 0.748 0.020 1 528 53 53 ILE C C 173.773 0.3 1 529 53 53 ILE CA C 61.429 0.3 1 530 53 53 ILE CB C 39.699 0.3 1 531 53 53 ILE CG1 C 28.244 0.3 1 532 53 53 ILE CG2 C 17.983 0.3 1 533 53 53 ILE CD1 C 15.030 0.3 1 534 53 53 ILE N N 120.028 0.3 1 535 54 54 HIS H H 9.073 0.020 1 536 54 54 HIS HA H 4.801 0.020 1 537 54 54 HIS HB2 H 2.900 0.020 2 538 54 54 HIS HB3 H 3.273 0.020 2 539 54 54 HIS HD2 H 7.185 0.020 1 540 54 54 HIS HE1 H 8.065 0.020 1 541 54 54 HIS C C 173.826 0.3 1 542 54 54 HIS CA C 54.885 0.3 1 543 54 54 HIS CB C 33.499 0.3 1 544 54 54 HIS CD2 C 119.308 0.3 1 545 54 54 HIS CE1 C 137.614 0.3 1 546 54 54 HIS N N 123.681 0.3 1 547 55 55 LYS H H 8.715 0.020 1 548 55 55 LYS HA H 3.610 0.020 1 549 55 55 LYS HB2 H 1.690 0.020 1 550 55 55 LYS HB3 H 1.690 0.020 1 551 55 55 LYS HG2 H 1.434 0.020 2 552 55 55 LYS HG3 H 1.258 0.020 2 553 55 55 LYS HD2 H 1.729 0.020 1 554 55 55 LYS HD3 H 1.729 0.020 1 555 55 55 LYS HE2 H 3.039 0.020 1 556 55 55 LYS HE3 H 3.039 0.020 1 557 55 55 LYS C C 177.014 0.3 1 558 55 55 LYS CA C 58.433 0.3 1 559 55 55 LYS CB C 32.360 0.3 1 560 55 55 LYS CG C 24.658 0.3 1 561 55 55 LYS CD C 29.766 0.3 1 562 55 55 LYS CE C 42.023 0.3 1 563 55 55 LYS N N 120.814 0.3 1 564 56 56 GLY H H 9.128 0.020 1 565 56 56 GLY HA2 H 3.631 0.020 2 566 56 56 GLY HA3 H 4.638 0.020 2 567 56 56 GLY C C 174.469 0.3 1 568 56 56 GLY CA C 44.838 0.3 1 569 56 56 GLY N N 114.423 0.3 1 570 57 57 ASP H H 8.033 0.020 1 571 57 57 ASP HA H 4.883 0.020 1 572 57 57 ASP HB2 H 2.700 0.020 2 573 57 57 ASP HB3 H 2.592 0.020 2 574 57 57 ASP C C 174.808 0.3 1 575 57 57 ASP CA C 55.827 0.3 1 576 57 57 ASP CB C 41.055 0.3 1 577 57 57 ASP N N 121.735 0.3 1 578 58 58 ARG H H 9.097 0.020 1 579 58 58 ARG HA H 4.638 0.020 1 580 58 58 ARG HB2 H 1.736 0.020 2 581 58 58 ARG HB3 H 1.643 0.020 2 582 58 58 ARG HG2 H 0.932 0.020 2 583 58 58 ARG HG3 H 0.801 0.020 2 584 58 58 ARG HD2 H 3.020 0.020 2 585 58 58 ARG HD3 H 2.836 0.020 2 586 58 58 ARG C C 175.641 0.3 1 587 58 58 ARG CA C 54.700 0.3 1 588 58 58 ARG CB C 33.631 0.3 1 589 58 58 ARG CG C 27.602 0.3 1 590 58 58 ARG CD C 44.239 0.3 1 591 58 58 ARG N N 123.530 0.3 1 592 59 59 VAL H H 8.898 0.020 1 593 59 59 VAL HA H 3.905 0.020 1 594 59 59 VAL HB H 1.712 0.020 1 595 59 59 VAL HG1 H 0.570 0.020 2 596 59 59 VAL HG2 H 0.521 0.020 2 597 59 59 VAL C C 174.515 0.3 1 598 59 59 VAL CA C 62.152 0.3 1 599 59 59 VAL CB C 31.074 0.3 1 600 59 59 VAL CG1 C 22.584 0.3 1 601 59 59 VAL CG2 C 20.290 0.3 1 602 59 59 VAL N N 126.202 0.3 1 603 60 60 LEU H H 9.193 0.020 1 604 60 60 LEU HA H 4.320 0.020 1 605 60 60 LEU HB2 H 1.418 0.020 2 606 60 60 LEU HB3 H 1.342 0.020 2 607 60 60 LEU HG H 1.449 0.020 1 608 60 60 LEU HD1 H 0.708 0.020 2 609 60 60 LEU HD2 H 0.651 0.020 2 610 60 60 LEU C C 178.352 0.3 1 611 60 60 LEU CA C 56.161 0.3 1 612 60 60 LEU CB C 42.625 0.3 1 613 60 60 LEU CG C 27.148 0.3 1 614 60 60 LEU CD1 C 25.835 0.3 1 615 60 60 LEU CD2 C 22.200 0.3 1 616 60 60 LEU N N 127.209 0.3 1 617 61 61 ALA H H 7.759 0.020 1 618 61 61 ALA HA H 4.939 0.020 1 619 61 61 ALA HB H 1.085 0.020 1 620 61 61 ALA C C 175.332 0.3 1 621 61 61 ALA CA C 52.292 0.3 1 622 61 61 ALA CB C 22.086 0.3 1 623 61 61 ALA N N 118.965 0.3 1 624 62 62 VAL H H 8.218 0.020 1 625 62 62 VAL HA H 4.484 0.020 1 626 62 62 VAL HB H 1.734 0.020 1 627 62 62 VAL HG1 H 0.677 0.020 2 628 62 62 VAL HG2 H 0.626 0.020 2 629 62 62 VAL C C 175.538 0.3 1 630 62 62 VAL CA C 60.537 0.3 1 631 62 62 VAL CB C 33.961 0.3 1 632 62 62 VAL CG1 C 20.759 0.3 1 633 62 62 VAL CG2 C 20.761 0.3 1 634 62 62 VAL N N 119.695 0.3 1 635 63 63 ASN H H 10.387 0.020 1 636 63 63 ASN HA H 4.571 0.020 1 637 63 63 ASN HB2 H 2.982 0.020 2 638 63 63 ASN HB3 H 3.192 0.020 2 639 63 63 ASN C C 175.155 0.3 1 640 63 63 ASN CA C 54.459 0.3 1 641 63 63 ASN CB C 36.919 0.3 1 642 63 63 ASN N N 128.940 0.3 1 643 64 64 GLY H H 9.094 0.020 1 644 64 64 GLY HA2 H 3.513 0.020 2 645 64 64 GLY HA3 H 4.045 0.020 2 646 64 64 GLY C C 173.902 0.3 1 647 64 64 GLY CA C 45.197 0.3 1 648 64 64 GLY N N 103.432 0.3 1 649 65 65 VAL H H 7.948 0.020 1 650 65 65 VAL HA H 3.976 0.020 1 651 65 65 VAL HB H 2.167 0.020 1 652 65 65 VAL HG1 H 0.892 0.020 2 653 65 65 VAL HG2 H 0.921 0.020 2 654 65 65 VAL C C 175.675 0.3 1 655 65 65 VAL CA C 62.062 0.3 1 656 65 65 VAL CB C 31.829 0.3 1 657 65 65 VAL CG1 C 20.699 0.3 1 658 65 65 VAL CG2 C 21.018 0.3 1 659 65 65 VAL N N 123.418 0.3 1 660 66 66 SER H H 8.671 0.020 1 661 66 66 SER HA H 4.365 0.020 1 662 66 66 SER HB2 H 3.829 0.020 2 663 66 66 SER HB3 H 4.056 0.020 2 664 66 66 SER C C 176.402 0.3 1 665 66 66 SER CA C 58.310 0.3 1 666 66 66 SER CB C 63.651 0.3 1 667 66 66 SER N N 121.122 0.3 1 668 67 67 LEU H H 8.205 0.020 1 669 67 67 LEU HA H 4.440 0.020 1 670 67 67 LEU HB2 H 1.697 0.020 2 671 67 67 LEU HB3 H 1.416 0.020 2 672 67 67 LEU HG H 1.589 0.020 1 673 67 67 LEU HD1 H 0.639 0.020 2 674 67 67 LEU HD2 H 0.683 0.020 2 675 67 67 LEU C C 176.359 0.3 1 676 67 67 LEU CA C 53.867 0.3 1 677 67 67 LEU CB C 40.981 0.3 1 678 67 67 LEU CG C 26.883 0.3 1 679 67 67 LEU CD1 C 25.708 0.3 1 680 67 67 LEU CD2 C 22.609 0.3 1 681 67 67 LEU N N 125.351 0.3 1 682 68 68 GLU H H 8.300 0.020 1 683 68 68 GLU HA H 4.046 0.020 1 684 68 68 GLU HB2 H 1.915 0.020 1 685 68 68 GLU HB3 H 1.915 0.020 1 686 68 68 GLU HG2 H 2.183 0.020 1 687 68 68 GLU HG3 H 2.183 0.020 1 688 68 68 GLU C C 177.820 0.3 1 689 68 68 GLU CA C 58.535 0.3 1 690 68 68 GLU CB C 29.080 0.3 1 691 68 68 GLU CG C 35.830 0.3 1 692 68 68 GLU N N 123.211 0.3 1 693 69 69 GLY H H 8.945 0.020 1 694 69 69 GLY HA2 H 3.671 0.020 2 695 69 69 GLY HA3 H 4.126 0.020 2 696 69 69 GLY C C 173.652 0.3 1 697 69 69 GLY CA C 45.347 0.3 1 698 69 69 GLY N N 115.507 0.3 1 699 70 70 ALA H H 7.882 0.020 1 700 70 70 ALA HA H 4.490 0.020 1 701 70 70 ALA HB H 1.379 0.020 1 702 70 70 ALA C C 179.583 0.3 1 703 70 70 ALA CA C 52.484 0.3 1 704 70 70 ALA CB C 19.588 0.3 1 705 70 70 ALA N N 122.308 0.3 1 706 71 71 THR H H 8.185 0.020 1 707 71 71 THR HA H 4.526 0.020 1 708 71 71 THR HB H 4.769 0.020 1 709 71 71 THR HG2 H 1.298 0.020 1 710 71 71 THR C C 174.660 0.3 1 711 71 71 THR CA C 60.732 0.3 1 712 71 71 THR CB C 71.196 0.3 1 713 71 71 THR CG2 C 21.941 0.3 1 714 71 71 THR N N 111.173 0.3 1 715 72 72 HIS H H 9.077 0.020 1 716 72 72 HIS HA H 4.001 0.020 1 717 72 72 HIS HB2 H 3.670 0.020 2 718 72 72 HIS HB3 H 3.145 0.020 2 719 72 72 HIS HD2 H 6.741 0.020 1 720 72 72 HIS HE1 H 8.016 0.020 1 721 72 72 HIS C C 176.702 0.3 1 722 72 72 HIS CA C 61.452 0.3 1 723 72 72 HIS CB C 30.309 0.3 1 724 72 72 HIS CD2 C 117.758 0.3 1 725 72 72 HIS CE1 C 136.353 0.3 1 726 72 72 HIS N N 121.107 0.3 1 727 73 73 LYS H H 8.473 0.020 1 728 73 73 LYS HA H 3.756 0.020 1 729 73 73 LYS HB2 H 1.877 0.020 2 730 73 73 LYS HB3 H 1.811 0.020 2 731 73 73 LYS HG2 H 1.432 0.020 2 732 73 73 LYS HG3 H 1.669 0.020 2 733 73 73 LYS HD2 H 1.648 0.020 1 734 73 73 LYS HD3 H 1.648 0.020 1 735 73 73 LYS HE2 H 2.958 0.020 1 736 73 73 LYS HE3 H 2.958 0.020 1 737 73 73 LYS C C 178.603 0.3 1 738 73 73 LYS CA C 60.022 0.3 1 739 73 73 LYS CB C 32.460 0.3 1 740 73 73 LYS CG C 25.699 0.3 1 741 73 73 LYS CD C 29.119 0.3 1 742 73 73 LYS CE C 42.087 0.3 1 743 73 73 LYS N N 116.672 0.3 1 744 74 74 GLN H H 7.568 0.020 1 745 74 74 GLN HA H 3.932 0.020 1 746 74 74 GLN HB2 H 2.247 0.020 2 747 74 74 GLN HB3 H 1.949 0.020 2 748 74 74 GLN HG2 H 2.354 0.020 1 749 74 74 GLN HG3 H 2.354 0.020 1 750 74 74 GLN C C 179.891 0.3 1 751 74 74 GLN CA C 58.571 0.3 1 752 74 74 GLN CB C 28.325 0.3 1 753 74 74 GLN CG C 34.140 0.3 1 754 74 74 GLN N N 116.558 0.3 1 755 75 75 ALA H H 8.320 0.020 1 756 75 75 ALA HA H 3.794 0.020 1 757 75 75 ALA HB H 1.359 0.020 1 758 75 75 ALA C C 178.309 0.3 1 759 75 75 ALA CA C 55.668 0.3 1 760 75 75 ALA CB C 19.368 0.3 1 761 75 75 ALA N N 123.337 0.3 1 762 76 76 VAL H H 8.122 0.020 1 763 76 76 VAL HA H 3.187 0.020 1 764 76 76 VAL HB H 1.690 0.020 1 765 76 76 VAL HG1 H 0.073 0.020 2 766 76 76 VAL HG2 H 0.413 0.020 2 767 76 76 VAL C C 179.705 0.3 1 768 76 76 VAL CA C 67.152 0.3 1 769 76 76 VAL CB C 31.175 0.3 1 770 76 76 VAL CG1 C 21.088 0.3 1 771 76 76 VAL CG2 C 22.329 0.3 1 772 76 76 VAL N N 118.172 0.3 1 773 77 77 CYS H H 8.327 0.020 1 774 77 77 CYS HA H 4.201 0.020 1 775 77 77 CYS HB2 H 3.145 0.020 2 776 77 77 CYS HB3 H 3.002 0.020 2 777 77 77 CYS C C 177.004 0.3 1 778 77 77 CYS CA C 61.892 0.3 1 779 77 77 CYS CB C 36.543 0.3 1 780 77 77 CYS N N 116.979 0.3 1 781 78 78 THR H H 8.259 0.020 1 782 78 78 THR HA H 3.867 0.020 1 783 78 78 THR HB H 4.211 0.020 1 784 78 78 THR HG2 H 1.056 0.020 1 785 78 78 THR C C 176.306 0.3 1 786 78 78 THR CA C 67.197 0.3 1 787 78 78 THR CB C 68.145 0.3 1 788 78 78 THR CG2 C 20.933 0.3 1 789 78 78 THR N N 117.521 0.3 1 790 79 79 LEU H H 7.748 0.020 1 791 79 79 LEU HA H 3.836 0.020 1 792 79 79 LEU HB2 H 1.827 0.020 2 793 79 79 LEU HB3 H 1.460 0.020 2 794 79 79 LEU HG H 1.575 0.020 1 795 79 79 LEU HD1 H 0.685 0.020 2 796 79 79 LEU HD2 H 0.659 0.020 2 797 79 79 LEU CA C 57.950 0.3 1 798 79 79 LEU CB C 41.628 0.3 1 799 79 79 LEU CG C 27.632 0.3 1 800 79 79 LEU CD1 C 25.820 0.3 1 801 79 79 LEU CD2 C 24.241 0.3 1 802 79 79 LEU N N 119.714 0.3 1 803 80 80 ARG H H 7.944 0.020 1 804 80 80 ARG HA H 4.115 0.020 1 805 80 80 ARG HB2 H 1.943 0.020 1 806 80 80 ARG HB3 H 1.943 0.020 1 807 80 80 ARG HG2 H 1.733 0.020 1 808 80 80 ARG HG3 H 1.733 0.020 1 809 80 80 ARG HD2 H 3.096 0.020 1 810 80 80 ARG HD3 H 3.096 0.020 1 811 80 80 ARG C C 177.905 0.3 1 812 80 80 ARG CA C 58.462 0.3 1 813 80 80 ARG CB C 30.770 0.3 1 814 80 80 ARG CG C 27.470 0.3 1 815 80 80 ARG CD C 43.556 0.3 1 816 80 80 ARG N N 119.613 0.3 1 817 81 81 ASN H H 7.843 0.020 1 818 81 81 ASN HA H 4.961 0.020 1 819 81 81 ASN HB2 H 2.739 0.020 2 820 81 81 ASN HB3 H 2.988 0.020 2 821 81 81 ASN C C 175.030 0.3 1 822 81 81 ASN CA C 52.806 0.3 1 823 81 81 ASN CB C 37.454 0.3 1 824 81 81 ASN N N 119.257 0.3 1 825 82 82 THR H H 7.514 0.020 1 826 82 82 THR HA H 4.391 0.020 1 827 82 82 THR HB H 4.283 0.020 1 828 82 82 THR HG2 H 1.265 0.020 1 829 82 82 THR C C 175.114 0.3 1 830 82 82 THR CA C 60.155 0.3 1 831 82 82 THR CB C 72.327 0.3 1 832 82 82 THR CG2 C 22.459 0.3 1 833 82 82 THR N N 109.817 0.3 1 834 83 83 GLY H H 8.406 0.020 1 835 83 83 GLY HA2 H 3.760 0.020 2 836 83 83 GLY HA3 H 4.386 0.020 2 837 83 83 GLY C C 173.492 0.3 1 838 83 83 GLY CA C 44.126 0.3 1 839 83 83 GLY N N 109.536 0.3 1 840 84 84 GLN H H 8.218 0.020 1 841 84 84 GLN HA H 3.968 0.020 1 842 84 84 GLN HB2 H 2.054 0.020 2 843 84 84 GLN HB3 H 2.126 0.020 2 844 84 84 GLN HG2 H 2.466 0.020 1 845 84 84 GLN HG3 H 2.466 0.020 1 846 84 84 GLN C C 175.351 0.3 1 847 84 84 GLN CA C 58.512 0.3 1 848 84 84 GLN CB C 29.023 0.3 1 849 84 84 GLN CG C 33.837 0.3 1 850 84 84 GLN N N 117.293 0.3 1 851 85 85 VAL H H 7.715 0.020 1 852 85 85 VAL HA H 4.692 0.020 1 853 85 85 VAL HB H 1.825 0.020 1 854 85 85 VAL HG1 H 0.701 0.020 2 855 85 85 VAL HG2 H 0.865 0.020 2 856 85 85 VAL C C 175.864 0.3 1 857 85 85 VAL CA C 61.342 0.3 1 858 85 85 VAL CB C 33.374 0.3 1 859 85 85 VAL CG1 C 21.196 0.3 1 860 85 85 VAL CG2 C 21.167 0.3 1 861 85 85 VAL N N 116.238 0.3 1 862 86 86 VAL H H 9.034 0.020 1 863 86 86 VAL HA H 4.524 0.020 1 864 86 86 VAL HB H 1.826 0.020 1 865 86 86 VAL HG1 H 0.840 0.020 2 866 86 86 VAL HG2 H 0.906 0.020 2 867 86 86 VAL C C 173.320 0.3 1 868 86 86 VAL CA C 60.786 0.3 1 869 86 86 VAL CB C 35.105 0.3 1 870 86 86 VAL CG1 C 22.073 0.3 1 871 86 86 VAL CG2 C 22.587 0.3 1 872 86 86 VAL N N 128.273 0.3 1 873 87 87 HIS H H 8.761 0.020 1 874 87 87 HIS HA H 5.037 0.020 1 875 87 87 HIS HB2 H 3.111 0.020 1 876 87 87 HIS HB3 H 3.111 0.020 1 877 87 87 HIS HD2 H 7.037 0.020 1 878 87 87 HIS HE1 H 8.105 0.020 1 879 87 87 HIS C C 174.442 0.3 1 880 87 87 HIS CA C 55.758 0.3 1 881 87 87 HIS CB C 31.501 0.3 1 882 87 87 HIS CD2 C 118.285 0.3 1 883 87 87 HIS N N 126.224 0.3 1 884 88 88 LEU H H 9.045 0.020 1 885 88 88 LEU HA H 4.969 0.020 1 886 88 88 LEU HB2 H 1.056 0.020 2 887 88 88 LEU HB3 H 1.594 0.020 2 888 88 88 LEU HG H 1.470 0.020 1 889 88 88 LEU HD1 H 0.632 0.020 2 890 88 88 LEU HD2 H 0.715 0.020 2 891 88 88 LEU C C 173.306 0.3 1 892 88 88 LEU CA C 53.649 0.3 1 893 88 88 LEU CB C 45.288 0.3 1 894 88 88 LEU CG C 26.856 0.3 1 895 88 88 LEU CD1 C 26.332 0.3 1 896 88 88 LEU CD2 C 25.708 0.3 1 897 88 88 LEU N N 126.604 0.3 1 898 89 89 LEU H H 7.977 0.020 1 899 89 89 LEU HA H 4.721 0.020 1 900 89 89 LEU HB2 H 1.759 0.020 2 901 89 89 LEU HB3 H 1.226 0.020 2 902 89 89 LEU HG H 1.278 0.020 1 903 89 89 LEU HD1 H 0.812 0.020 2 904 89 89 LEU HD2 H 0.756 0.020 2 905 89 89 LEU C C 175.180 0.3 1 906 89 89 LEU CA C 53.738 0.3 1 907 89 89 LEU CB C 45.366 0.3 1 908 89 89 LEU CG C 27.260 0.3 1 909 89 89 LEU CD1 C 23.850 0.3 1 910 89 89 LEU CD2 C 25.397 0.3 1 911 89 89 LEU N N 124.501 0.3 1 912 90 90 LEU H H 8.896 0.020 1 913 90 90 LEU HA H 5.289 0.020 1 914 90 90 LEU HB2 H 0.210 0.020 2 915 90 90 LEU HB3 H 0.985 0.020 2 916 90 90 LEU HG H 1.175 0.020 1 917 90 90 LEU HD1 H 0.409 0.020 2 918 90 90 LEU HD2 H 0.633 0.020 2 919 90 90 LEU C C 173.616 0.3 1 920 90 90 LEU CA C 54.155 0.3 1 921 90 90 LEU CB C 46.020 0.3 1 922 90 90 LEU CG C 27.839 0.3 1 923 90 90 LEU CD1 C 27.388 0.3 1 924 90 90 LEU CD2 C 27.043 0.3 1 925 90 90 LEU N N 127.520 0.3 1 926 91 91 GLU H H 8.825 0.020 1 927 91 91 GLU HA H 5.086 0.020 1 928 91 91 GLU HB2 H 1.995 0.020 2 929 91 91 GLU HB3 H 1.798 0.020 2 930 91 91 GLU HG2 H 2.037 0.020 2 931 91 91 GLU HG3 H 1.924 0.020 2 932 91 91 GLU C C 176.652 0.3 1 933 91 91 GLU CA C 53.818 0.3 1 934 91 91 GLU CB C 33.906 0.3 1 935 91 91 GLU CG C 36.572 0.3 1 936 91 91 GLU N N 118.964 0.3 1 937 92 92 LYS H H 9.333 0.020 1 938 92 92 LYS HA H 4.369 0.020 1 939 92 92 LYS HB2 H 2.335 0.020 1 940 92 92 LYS HB3 H 2.335 0.020 1 941 92 92 LYS HG2 H 1.198 0.020 2 942 92 92 LYS HG3 H 1.636 0.020 2 943 92 92 LYS HD2 H 1.862 0.020 2 944 92 92 LYS HD3 H 1.334 0.020 2 945 92 92 LYS HE2 H 2.755 0.020 1 946 92 92 LYS HE3 H 2.755 0.020 1 947 92 92 LYS C C 178.011 0.3 1 948 92 92 LYS CA C 56.340 0.3 1 949 92 92 LYS CB C 32.069 0.3 1 950 92 92 LYS CG C 23.439 0.3 1 951 92 92 LYS CD C 28.918 0.3 1 952 92 92 LYS CE C 41.796 0.3 1 953 92 92 LYS N N 128.805 0.3 1 954 93 93 GLY H H 9.735 0.020 1 955 93 93 GLY HA2 H 3.840 0.020 2 956 93 93 GLY HA3 H 4.370 0.020 2 957 93 93 GLY C C 173.157 0.3 1 958 93 93 GLY CA C 45.175 0.3 1 959 93 93 GLY N N 117.774 0.3 1 960 94 94 GLN H H 8.243 0.020 1 961 94 94 GLN HA H 4.264 0.020 1 962 94 94 GLN HB2 H 1.898 0.020 2 963 94 94 GLN HB3 H 2.115 0.020 2 964 94 94 GLN HG2 H 2.372 0.020 1 965 94 94 GLN HG3 H 2.372 0.020 1 966 94 94 GLN C C 175.955 0.3 1 967 94 94 GLN CA C 55.501 0.3 1 968 94 94 GLN CB C 29.718 0.3 1 969 94 94 GLN CG C 33.630 0.3 1 970 94 94 GLN N N 116.912 0.3 1 971 95 95 SER H H 8.396 0.020 1 972 95 95 SER HA H 4.662 0.020 1 973 95 95 SER HB2 H 3.772 0.020 2 974 95 95 SER HB3 H 3.817 0.020 2 975 95 95 SER CA C 56.615 0.3 1 976 95 95 SER CB C 63.203 0.3 1 977 95 95 SER N N 118.157 0.3 1 978 96 96 PRO HA H 4.477 0.020 1 979 96 96 PRO HB2 H 1.962 0.020 2 980 96 96 PRO HB3 H 2.222 0.020 2 981 96 96 PRO HG2 H 1.969 0.020 1 982 96 96 PRO HG3 H 1.969 0.020 1 983 96 96 PRO HD2 H 3.693 0.020 2 984 96 96 PRO HD3 H 3.758 0.020 2 985 96 96 PRO C C 176.303 0.3 1 986 96 96 PRO CA C 63.514 0.3 1 987 96 96 PRO CB C 31.929 0.3 1 988 96 96 PRO CG C 27.177 0.3 1 989 96 96 PRO CD C 50.760 0.3 1 990 97 97 THR H H 7.711 0.020 1 991 97 97 THR HA H 4.068 0.020 1 992 97 97 THR HB H 4.158 0.020 1 993 97 97 THR HG2 H 1.095 0.020 1 994 97 97 THR CA C 63.084 0.3 1 995 97 97 THR CB C 70.781 0.3 1 996 97 97 THR CG2 C 22.024 0.3 1 997 97 97 THR N N 118.876 0.3 1 stop_ save_