data_18834 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; trans form of a photoswitchable PDZ domain crosslinked with an azobenzene derivative ; _BMRB_accession_number 18834 _BMRB_flat_file_name bmr18834.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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 502 "13C chemical shifts" 391 "15N chemical shifts" 87 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 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 18833 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 . _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 Humans 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 3.888 0.020 1 2 1 1 GLY HA3 H 3.888 0.020 1 3 1 1 GLY CA C 43.286 0.3 1 4 2 2 PRO HA H 4.474 0.020 1 5 2 2 PRO HB2 H 1.464 0.020 2 6 2 2 PRO HB3 H 2.076 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 3.326 0.020 2 10 2 2 PRO HD3 H 3.368 0.020 2 11 2 2 PRO C C 175.857 0.3 1 12 2 2 PRO CA C 62.843 0.3 1 13 2 2 PRO CB C 32.268 0.3 1 14 2 2 PRO CG C 26.654 0.3 1 15 2 2 PRO CD C 49.659 0.3 1 16 3 3 LYS H H 8.952 0.020 1 17 3 3 LYS HA H 4.590 0.020 1 18 3 3 LYS HB2 H 1.764 0.020 2 19 3 3 LYS HB3 H 1.706 0.020 2 20 3 3 LYS HG2 H 1.496 0.020 1 21 3 3 LYS HG3 H 1.496 0.020 1 22 3 3 LYS HD2 H 1.693 0.020 1 23 3 3 LYS HD3 H 1.693 0.020 1 24 3 3 LYS HE2 H 3.030 0.020 1 25 3 3 LYS HE3 H 3.030 0.020 1 26 3 3 LYS CA C 53.618 0.3 1 27 3 3 LYS CB C 31.556 0.3 1 28 3 3 LYS CG C 24.358 0.3 1 29 3 3 LYS CD C 28.745 0.3 1 30 3 3 LYS CE C 43.155 0.3 1 31 3 3 LYS N N 124.698 0.3 1 32 4 4 PRO HA H 3.944 0.020 1 33 4 4 PRO HB2 H 1.732 0.020 2 34 4 4 PRO HB3 H 1.806 0.020 2 35 4 4 PRO HG2 H 2.006 0.020 2 36 4 4 PRO HG3 H 2.151 0.020 2 37 4 4 PRO HD2 H 3.539 0.020 2 38 4 4 PRO HD3 H 3.797 0.020 2 39 4 4 PRO C C 177.504 0.3 1 40 4 4 PRO CA C 64.544 0.3 1 41 4 4 PRO CB C 31.770 0.3 1 42 4 4 PRO CG C 27.890 0.3 1 43 4 4 PRO CD C 50.170 0.3 1 44 5 5 GLY H H 9.011 0.020 1 45 5 5 GLY HA2 H 3.736 0.020 2 46 5 5 GLY HA3 H 4.399 0.020 2 47 5 5 GLY C C 174.146 0.3 1 48 5 5 GLY CA C 45.033 0.3 1 49 5 5 GLY N N 113.728 0.3 1 50 6 6 ASP H H 8.468 0.020 1 51 6 6 ASP HA H 4.670 0.020 1 52 6 6 ASP HB2 H 2.986 0.020 2 53 6 6 ASP HB3 H 2.679 0.020 2 54 6 6 ASP C C 175.673 0.3 1 55 6 6 ASP CA C 54.918 0.3 1 56 6 6 ASP CB C 41.446 0.3 1 57 6 6 ASP N N 121.776 0.3 1 58 7 7 ILE H H 8.362 0.020 1 59 7 7 ILE HA H 5.331 0.020 1 60 7 7 ILE HB H 1.756 0.020 1 61 7 7 ILE HG12 H 1.630 0.020 2 62 7 7 ILE HG13 H 1.166 0.020 2 63 7 7 ILE HG2 H 0.823 0.020 1 64 7 7 ILE HD1 H 0.800 0.020 1 65 7 7 ILE C C 176.824 0.3 1 66 7 7 ILE CA C 59.601 0.3 1 67 7 7 ILE CB C 38.254 0.3 1 68 7 7 ILE CG1 C 27.783 0.3 1 69 7 7 ILE CG2 C 17.794 0.3 1 70 7 7 ILE CD1 C 12.433 0.3 1 71 7 7 ILE N N 121.570 0.3 1 72 8 8 PHE H H 9.476 0.020 1 73 8 8 PHE HA H 5.072 0.020 1 74 8 8 PHE HB2 H 3.029 0.020 1 75 8 8 PHE HB3 H 3.029 0.020 1 76 8 8 PHE HD1 H 7.011 0.020 1 77 8 8 PHE HD2 H 7.011 0.020 1 78 8 8 PHE HE1 H 6.780 0.020 1 79 8 8 PHE HE2 H 6.780 0.020 1 80 8 8 PHE HZ H 7.249 0.020 1 81 8 8 PHE C C 171.149 0.3 1 82 8 8 PHE CA C 55.529 0.3 1 83 8 8 PHE CB C 41.312 0.3 1 84 8 8 PHE CD1 C 132.314 0.3 1 85 8 8 PHE CD2 C 132.314 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 125.816 0.3 1 90 9 9 GLU H H 8.490 0.020 1 91 9 9 GLU HA H 5.213 0.020 1 92 9 9 GLU HB2 H 1.854 0.020 2 93 9 9 GLU HB3 H 1.896 0.020 2 94 9 9 GLU HG2 H 2.146 0.020 1 95 9 9 GLU HG3 H 2.146 0.020 1 96 9 9 GLU C C 175.995 0.3 1 97 9 9 GLU CA C 53.989 0.3 1 98 9 9 GLU CB C 33.428 0.3 1 99 9 9 GLU CG C 37.039 0.3 1 100 9 9 GLU N N 118.961 0.3 1 101 10 10 VAL H H 8.577 0.020 1 102 10 10 VAL HA H 4.137 0.020 1 103 10 10 VAL HB H 1.676 0.020 1 104 10 10 VAL HG1 H 0.836 0.020 2 105 10 10 VAL HG2 H 0.788 0.020 2 106 10 10 VAL C C 173.221 0.3 1 107 10 10 VAL CA C 61.091 0.3 1 108 10 10 VAL CB C 36.766 0.3 1 109 10 10 VAL CG1 C 21.566 0.3 1 110 10 10 VAL CG2 C 22.672 0.3 1 111 10 10 VAL N N 119.964 0.3 1 112 11 11 GLU H H 7.794 0.020 1 113 11 11 GLU HA H 4.955 0.020 1 114 11 11 GLU HB2 H 1.840 0.020 2 115 11 11 GLU HB3 H 1.791 0.020 2 116 11 11 GLU HG2 H 1.802 0.020 1 117 11 11 GLU HG3 H 1.802 0.020 1 118 11 11 GLU C C 174.538 0.3 1 119 11 11 GLU CA C 54.862 0.3 1 120 11 11 GLU CB C 30.836 0.3 1 121 11 11 GLU CG C 37.115 0.3 1 122 11 11 GLU N N 126.219 0.3 1 123 12 12 LEU H H 8.848 0.020 1 124 12 12 LEU HA H 4.646 0.020 1 125 12 12 LEU HB2 H 1.270 0.020 2 126 12 12 LEU HB3 H 1.338 0.020 2 127 12 12 LEU HG H 1.366 0.020 1 128 12 12 LEU HD1 H 0.614 0.020 2 129 12 12 LEU HD2 H 0.741 0.020 2 130 12 12 LEU C C 173.916 0.3 1 131 12 12 LEU CA C 53.137 0.3 1 132 12 12 LEU CB C 46.126 0.3 1 133 12 12 LEU CG C 26.374 0.3 1 134 12 12 LEU CD1 C 26.160 0.3 1 135 12 12 LEU CD2 C 24.934 0.3 1 136 12 12 LEU N N 126.212 0.3 1 137 13 13 ALA H H 8.494 0.020 1 138 13 13 ALA HA H 5.095 0.020 1 139 13 13 ALA HB H 1.323 0.020 1 140 13 13 ALA C C 177.352 0.3 1 141 13 13 ALA CA C 49.920 0.3 1 142 13 13 ALA CB C 19.377 0.3 1 143 13 13 ALA N N 126.357 0.3 1 144 14 14 LYS H H 8.496 0.020 1 145 14 14 LYS HA H 3.752 0.020 1 146 14 14 LYS HB2 H 1.769 0.020 1 147 14 14 LYS HB3 H 1.769 0.020 1 148 14 14 LYS HG2 H 0.815 0.020 1 149 14 14 LYS HG3 H 0.815 0.020 1 150 14 14 LYS HD2 H 1.482 0.020 2 151 14 14 LYS HD3 H 1.258 0.020 2 152 14 14 LYS HE2 H 3.039 0.020 1 153 14 14 LYS HE3 H 3.039 0.020 1 154 14 14 LYS C C 176.313 0.3 1 155 14 14 LYS CA C 57.762 0.3 1 156 14 14 LYS CB C 34.469 0.3 1 157 14 14 LYS CG C 27.422 0.3 1 158 14 14 LYS CD C 30.086 0.3 1 159 14 14 LYS CE C 42.009 0.3 1 160 14 14 LYS N N 120.000 0.3 1 161 15 15 ASN H H 8.079 0.020 1 162 15 15 ASN HA H 4.917 0.020 1 163 15 15 ASN HB2 H 2.788 0.020 2 164 15 15 ASN HB3 H 2.863 0.020 2 165 15 15 ASN CA C 52.487 0.3 1 166 15 15 ASN CB C 40.684 0.3 1 167 15 15 ASN N N 117.473 0.3 1 168 16 16 ASP HA H 4.259 0.020 1 169 16 16 ASP HB2 H 2.907 0.020 2 170 16 16 ASP HB3 H 2.538 0.020 2 171 16 16 ASP C C 175.515 0.3 1 172 16 16 ASP CA C 55.520 0.3 1 173 16 16 ASP CB C 39.303 0.3 1 174 17 17 ASN H H 8.959 0.020 1 175 17 17 ASN HA H 4.232 0.020 1 176 17 17 ASN HB2 H 2.791 0.020 2 177 17 17 ASN HB3 H 3.127 0.020 2 178 17 17 ASN C C 174.550 0.3 1 179 17 17 ASN CA C 54.349 0.3 1 180 17 17 ASN CB C 38.455 0.3 1 181 17 17 ASN N N 110.160 0.3 1 182 18 18 SER H H 7.892 0.020 1 183 18 18 SER HA H 4.976 0.020 1 184 18 18 SER HB2 H 3.787 0.020 2 185 18 18 SER HB3 H 3.930 0.020 2 186 18 18 SER CA C 56.519 0.3 1 187 18 18 SER CB C 65.053 0.3 1 188 18 18 SER N N 112.013 0.3 1 189 19 19 LEU HA H 4.256 0.020 1 190 19 19 LEU HB2 H 1.810 0.020 2 191 19 19 LEU HB3 H 1.413 0.020 2 192 19 19 LEU HG H 1.595 0.020 1 193 19 19 LEU HD1 H 0.823 0.020 2 194 19 19 LEU HD2 H 0.666 0.020 2 195 19 19 LEU C C 176.996 0.3 1 196 19 19 LEU CA C 55.945 0.3 1 197 19 19 LEU CB C 43.178 0.3 1 198 19 19 LEU CG C 26.922 0.3 1 199 19 19 LEU CD1 C 25.872 0.3 1 200 19 19 LEU CD2 C 23.516 0.3 1 201 20 20 GLY H H 8.804 0.020 1 202 20 20 GLY HA2 H 3.879 0.020 2 203 20 20 GLY HA3 H 4.185 0.020 2 204 20 20 GLY C C 176.218 0.3 1 205 20 20 GLY CA C 46.868 0.3 1 206 20 20 GLY N N 105.651 0.3 1 207 21 21 ILE H H 7.775 0.020 1 208 21 21 ILE HA H 4.842 0.020 1 209 21 21 ILE HB H 1.476 0.020 1 210 21 21 ILE HG12 H 1.420 0.020 1 211 21 21 ILE HG13 H 1.420 0.020 1 212 21 21 ILE HG2 H 0.670 0.020 1 213 21 21 ILE HD1 H 0.510 0.020 1 214 21 21 ILE C C 175.987 0.3 1 215 21 21 ILE CA C 59.795 0.3 1 216 21 21 ILE CB C 42.334 0.3 1 217 21 21 ILE CG1 C 25.949 0.3 1 218 21 21 ILE CG2 C 18.683 0.3 1 219 21 21 ILE CD1 C 13.094 0.3 1 220 21 21 ILE N N 115.348 0.3 1 221 22 22 CYS H H 8.533 0.020 1 222 22 22 CYS C C 176.187 0.3 1 223 22 22 CYS CA C 53.779 0.3 1 224 22 22 CYS CB C 36.527 0.3 1 225 22 22 CYS N N 123.503 0.3 1 226 23 23 VAL H H 7.720 0.020 1 227 23 23 VAL HA H 5.448 0.020 1 228 23 23 VAL HB H 2.034 0.020 1 229 23 23 VAL HG1 H 0.479 0.020 2 230 23 23 VAL HG2 H 0.487 0.020 2 231 23 23 VAL C C 174.219 0.3 1 232 23 23 VAL CA C 59.422 0.3 1 233 23 23 VAL CB C 35.094 0.3 1 234 23 23 VAL CG1 C 21.166 0.3 1 235 23 23 VAL CG2 C 17.525 0.3 1 236 23 23 VAL N N 114.882 0.3 1 237 24 24 THR H H 9.175 0.020 1 238 24 24 THR HA H 4.691 0.020 1 239 24 24 THR HB H 3.898 0.020 1 240 24 24 THR HG2 H 1.099 0.020 1 241 24 24 THR C C 171.649 0.3 1 242 24 24 THR CA C 59.560 0.3 1 243 24 24 THR CB C 70.573 0.3 1 244 24 24 THR CG2 C 18.981 0.3 1 245 24 24 THR N N 115.462 0.3 1 246 25 25 GLY H H 8.323 0.020 1 247 25 25 GLY HA2 H 4.083 0.020 2 248 25 25 GLY HA3 H 5.291 0.020 2 249 25 25 GLY C C 174.216 0.3 1 250 25 25 GLY CA C 44.664 0.3 1 251 25 25 GLY N N 111.734 0.3 1 252 26 26 GLY H H 7.541 0.020 1 253 26 26 GLY HA2 H 3.742 0.020 2 254 26 26 GLY HA3 H 4.580 0.020 2 255 26 26 GLY C C 176.306 0.3 1 256 26 26 GLY CA C 43.770 0.3 1 257 26 26 GLY N N 107.524 0.3 1 258 27 27 VAL H H 8.055 0.020 1 259 27 27 VAL HA H 4.128 0.020 1 260 27 27 VAL HB H 2.073 0.020 1 261 27 27 VAL HG1 H 0.907 0.020 2 262 27 27 VAL HG2 H 0.866 0.020 2 263 27 27 VAL C C 175.716 0.3 1 264 27 27 VAL CA C 63.894 0.3 1 265 27 27 VAL CB C 31.963 0.3 1 266 27 27 VAL CG1 C 21.180 0.3 1 267 27 27 VAL CG2 C 19.900 0.3 1 268 27 27 VAL N N 116.903 0.3 1 269 28 28 ASN H H 8.779 0.020 1 270 28 28 ASN HA H 4.803 0.020 1 271 28 28 ASN HB2 H 2.887 0.020 2 272 28 28 ASN HB3 H 3.073 0.020 2 273 28 28 ASN C C 174.846 0.3 1 274 28 28 ASN CA C 53.480 0.3 1 275 28 28 ASN CB C 37.754 0.3 1 276 28 28 ASN N N 117.840 0.3 1 277 29 29 THR H H 7.857 0.020 1 278 29 29 THR HA H 4.690 0.020 1 279 29 29 THR HB H 4.429 0.020 1 280 29 29 THR HG2 H 1.098 0.020 1 281 29 29 THR CA C 61.624 0.3 1 282 29 29 THR CB C 70.939 0.3 1 283 29 29 THR CG2 C 21.391 0.3 1 284 29 29 THR N N 111.408 0.3 1 285 30 30 SER H H 8.438 0.020 1 286 30 30 SER HA H 4.537 0.020 1 287 30 30 SER HB2 H 3.889 0.020 2 288 30 30 SER HB3 H 4.014 0.020 2 289 30 30 SER C C 174.867 0.3 1 290 30 30 SER CA C 58.369 0.3 1 291 30 30 SER CB C 63.547 0.3 1 292 30 30 SER N N 113.816 0.3 1 293 31 31 VAL H H 7.567 0.020 1 294 31 31 VAL HA H 4.098 0.020 1 295 31 31 VAL HB H 2.134 0.020 1 296 31 31 VAL HG1 H 0.966 0.020 2 297 31 31 VAL HG2 H 1.061 0.020 2 298 31 31 VAL C C 176.528 0.3 1 299 31 31 VAL CA C 62.070 0.3 1 300 31 31 VAL CB C 32.507 0.3 1 301 31 31 VAL CG1 C 21.270 0.3 1 302 31 31 VAL CG2 C 20.414 0.3 1 303 31 31 VAL N N 118.013 0.3 1 304 32 32 ARG H H 8.501 0.020 1 305 32 32 ARG HA H 4.007 0.020 1 306 32 32 ARG HB2 H 1.556 0.020 2 307 32 32 ARG HB3 H 1.649 0.020 2 308 32 32 ARG HG2 H 1.114 0.020 2 309 32 32 ARG HG3 H 1.350 0.020 2 310 32 32 ARG HD2 H 2.866 0.020 2 311 32 32 ARG HD3 H 2.758 0.020 2 312 32 32 ARG CA C 58.009 0.3 1 313 32 32 ARG CB C 29.571 0.3 1 314 32 32 ARG CG C 26.712 0.3 1 315 32 32 ARG CD C 42.437 0.3 1 316 32 32 ARG N N 124.719 0.3 1 317 33 33 HIS HA H 4.577 0.020 1 318 33 33 HIS HB2 H 3.367 0.020 2 319 33 33 HIS HB3 H 3.244 0.020 2 320 33 33 HIS C C 175.064 0.3 1 321 33 33 HIS CA C 56.814 0.3 1 322 33 33 HIS CB C 29.091 0.3 1 323 34 34 GLY H H 8.469 0.020 1 324 34 34 GLY HA2 H 3.766 0.020 2 325 34 34 GLY HA3 H 3.904 0.020 2 326 34 34 GLY C C 174.616 0.3 1 327 34 34 GLY CA C 46.594 0.3 1 328 34 34 GLY N N 109.357 0.3 1 329 35 35 GLY H H 7.787 0.020 1 330 35 35 GLY HA2 H 3.374 0.020 2 331 35 35 GLY HA3 H 3.921 0.020 2 332 35 35 GLY C C 170.518 0.3 1 333 35 35 GLY CA C 44.641 0.3 1 334 35 35 GLY N N 104.989 0.3 1 335 36 36 ILE H H 8.362 0.020 1 336 36 36 ILE HA H 4.746 0.020 1 337 36 36 ILE HB H 2.076 0.020 1 338 36 36 ILE HG12 H 1.733 0.020 2 339 36 36 ILE HG13 H 1.057 0.020 2 340 36 36 ILE HG2 H 0.510 0.020 1 341 36 36 ILE HD1 H 0.453 0.020 1 342 36 36 ILE C C 174.616 0.3 1 343 36 36 ILE CA C 56.955 0.3 1 344 36 36 ILE CB C 35.618 0.3 1 345 36 36 ILE CG1 C 25.766 0.3 1 346 36 36 ILE CG2 C 16.372 0.3 1 347 36 36 ILE CD1 C 8.786 0.3 1 348 36 36 ILE N N 119.808 0.3 1 349 37 37 TYR H H 8.904 0.020 1 350 37 37 TYR HA H 5.268 0.020 1 351 37 37 TYR HB2 H 2.434 0.020 2 352 37 37 TYR HB3 H 2.630 0.020 2 353 37 37 TYR HD1 H 6.928 0.020 1 354 37 37 TYR HD2 H 6.928 0.020 1 355 37 37 TYR HE1 H 6.816 0.020 1 356 37 37 TYR HE2 H 6.816 0.020 1 357 37 37 TYR C C 176.069 0.3 1 358 37 37 TYR CA C 55.959 0.3 1 359 37 37 TYR CB C 42.436 0.3 1 360 37 37 TYR CD1 C 133.656 0.3 1 361 37 37 TYR CD2 C 133.656 0.3 1 362 37 37 TYR CE1 C 117.486 0.3 1 363 37 37 TYR CE2 C 117.486 0.3 1 364 37 37 TYR N N 123.168 0.3 1 365 38 38 VAL H H 9.230 0.020 1 366 38 38 VAL HA H 3.799 0.020 1 367 38 38 VAL HB H 2.266 0.020 1 368 38 38 VAL HG1 H 0.610 0.020 2 369 38 38 VAL HG2 H 0.664 0.020 2 370 38 38 VAL C C 175.886 0.3 1 371 38 38 VAL CA C 64.084 0.3 1 372 38 38 VAL CB C 31.444 0.3 1 373 38 38 VAL CG1 C 21.774 0.3 1 374 38 38 VAL CG2 C 20.949 0.3 1 375 38 38 VAL N N 120.273 0.3 1 376 39 39 LYS H H 9.584 0.020 1 377 39 39 LYS HA H 4.389 0.020 1 378 39 39 LYS HB2 H 1.398 0.020 2 379 39 39 LYS HB3 H 1.629 0.020 2 380 39 39 LYS HG2 H 1.386 0.020 2 381 39 39 LYS HG3 H 1.252 0.020 2 382 39 39 LYS HD2 H 1.658 0.020 2 383 39 39 LYS HD3 H 1.575 0.020 2 384 39 39 LYS HE2 H 2.975 0.020 1 385 39 39 LYS HE3 H 2.975 0.020 1 386 39 39 LYS C C 174.763 0.3 1 387 39 39 LYS CA C 56.536 0.3 1 388 39 39 LYS CB C 34.539 0.3 1 389 39 39 LYS CG C 24.670 0.3 1 390 39 39 LYS CD C 29.689 0.3 1 391 39 39 LYS CE C 42.166 0.3 1 392 39 39 LYS N N 133.619 0.3 1 393 40 40 ALA H H 7.584 0.020 1 394 40 40 ALA HA H 4.504 0.020 1 395 40 40 ALA HB H 1.342 0.020 1 396 40 40 ALA C C 174.686 0.3 1 397 40 40 ALA CA C 51.897 0.3 1 398 40 40 ALA CB C 22.245 0.3 1 399 40 40 ALA N N 117.459 0.3 1 400 41 41 VAL H H 8.747 0.020 1 401 41 41 VAL HA H 4.379 0.020 1 402 41 41 VAL HB H 2.001 0.020 1 403 41 41 VAL HG1 H 0.746 0.020 2 404 41 41 VAL HG2 H 0.715 0.020 2 405 41 41 VAL C C 175.714 0.3 1 406 41 41 VAL CA C 61.149 0.3 1 407 41 41 VAL CB C 32.506 0.3 1 408 41 41 VAL CG1 C 21.791 0.3 1 409 41 41 VAL CG2 C 20.486 0.3 1 410 41 41 VAL N N 120.599 0.3 1 411 42 42 ILE H H 7.827 0.020 1 412 42 42 ILE HA H 4.127 0.020 1 413 42 42 ILE HB H 1.682 0.020 1 414 42 42 ILE HG12 H 1.424 0.020 2 415 42 42 ILE HG13 H 1.132 0.020 2 416 42 42 ILE HG2 H 0.959 0.020 1 417 42 42 ILE HD1 H 0.827 0.020 1 418 42 42 ILE CA C 58.826 0.3 1 419 42 42 ILE CB C 38.216 0.3 1 420 42 42 ILE CG1 C 27.522 0.3 1 421 42 42 ILE CG2 C 16.186 0.3 1 422 42 42 ILE CD1 C 11.573 0.3 1 423 42 42 ILE N N 127.775 0.3 1 424 43 43 PRO HA H 4.475 0.020 1 425 43 43 PRO HB2 H 1.877 0.020 2 426 43 43 PRO HB3 H 2.403 0.020 2 427 43 43 PRO HG2 H 2.005 0.020 2 428 43 43 PRO HG3 H 2.144 0.020 2 429 43 43 PRO HD2 H 4.096 0.020 2 430 43 43 PRO HD3 H 3.599 0.020 2 431 43 43 PRO C C 177.234 0.3 1 432 43 43 PRO CA C 64.177 0.3 1 433 43 43 PRO CB C 31.801 0.3 1 434 43 43 PRO CG C 27.879 0.3 1 435 43 43 PRO CD C 51.861 0.3 1 436 44 44 GLN H H 9.388 0.020 1 437 44 44 GLN HA H 3.848 0.020 1 438 44 44 GLN HB2 H 2.299 0.020 2 439 44 44 GLN HB3 H 2.379 0.020 2 440 44 44 GLN HG2 H 2.252 0.020 2 441 44 44 GLN HG3 H 2.342 0.020 2 442 44 44 GLN C C 175.628 0.3 1 443 44 44 GLN CA C 58.141 0.3 1 444 44 44 GLN CB C 26.441 0.3 1 445 44 44 GLN CG C 35.113 0.3 1 446 44 44 GLN N N 116.932 0.3 1 447 45 45 GLY H H 7.875 0.020 1 448 45 45 GLY HA2 H 4.311 0.020 2 449 45 45 GLY HA3 H 3.846 0.020 2 450 45 45 GLY C C 174.404 0.3 1 451 45 45 GLY CA C 44.658 0.3 1 452 45 45 GLY N N 106.131 0.3 1 453 46 46 ALA H H 9.017 0.020 1 454 46 46 ALA HA H 4.051 0.020 1 455 46 46 ALA HB H 1.501 0.020 1 456 46 46 ALA C C 180.673 0.3 1 457 46 46 ALA CA C 55.045 0.3 1 458 46 46 ALA CB C 18.508 0.3 1 459 46 46 ALA N N 121.011 0.3 1 460 47 47 ALA H H 7.754 0.020 1 461 47 47 ALA HA H 4.068 0.020 1 462 47 47 ALA HB H 1.265 0.020 1 463 47 47 ALA C C 180.699 0.3 1 464 47 47 ALA CA C 54.917 0.3 1 465 47 47 ALA CB C 18.630 0.3 1 466 47 47 ALA N N 118.848 0.3 1 467 48 48 GLU H H 9.317 0.020 1 468 48 48 GLU HA H 3.823 0.020 1 469 48 48 GLU HB2 H 1.908 0.020 1 470 48 48 GLU HB3 H 1.908 0.020 1 471 48 48 GLU HG2 H 2.145 0.020 1 472 48 48 GLU HG3 H 2.145 0.020 1 473 48 48 GLU C C 178.174 0.3 1 474 48 48 GLU CA C 59.909 0.3 1 475 48 48 GLU CB C 29.759 0.3 1 476 48 48 GLU CG C 37.451 0.3 1 477 48 48 GLU N N 124.400 0.3 1 478 49 49 SER H H 8.115 0.020 1 479 49 49 SER HA H 4.100 0.020 1 480 49 49 SER HB2 H 3.903 0.020 1 481 49 49 SER HB3 H 3.903 0.020 1 482 49 49 SER C C 175.693 0.3 1 483 49 49 SER CA C 61.233 0.3 1 484 49 49 SER CB C 62.780 0.3 1 485 49 49 SER N N 113.388 0.3 1 486 50 50 ASP H H 7.609 0.020 1 487 50 50 ASP HA H 4.378 0.020 1 488 50 50 ASP HB2 H 2.578 0.020 2 489 50 50 ASP HB3 H 2.672 0.020 2 490 50 50 ASP C C 177.650 0.3 1 491 50 50 ASP CA C 57.214 0.3 1 492 50 50 ASP CB C 44.241 0.3 1 493 50 50 ASP N N 120.047 0.3 1 494 51 51 GLY H H 7.372 0.020 1 495 51 51 GLY HA2 H 3.885 0.020 2 496 51 51 GLY HA3 H 4.093 0.020 2 497 51 51 GLY C C 174.977 0.3 1 498 51 51 GLY CA C 46.352 0.3 1 499 51 51 GLY N N 102.979 0.3 1 500 52 52 ARG H H 7.966 0.020 1 501 52 52 ARG HA H 4.314 0.020 1 502 52 52 ARG HB2 H 2.024 0.020 1 503 52 52 ARG HB3 H 2.024 0.020 1 504 52 52 ARG HG2 H 1.797 0.020 1 505 52 52 ARG HG3 H 1.797 0.020 1 506 52 52 ARG HD2 H 3.405 0.020 2 507 52 52 ARG HD3 H 3.127 0.020 2 508 52 52 ARG C C 175.886 0.3 1 509 52 52 ARG CA C 57.894 0.3 1 510 52 52 ARG CB C 33.246 0.3 1 511 52 52 ARG CG C 27.333 0.3 1 512 52 52 ARG CD C 43.995 0.3 1 513 52 52 ARG N N 117.579 0.3 1 514 53 53 ILE H H 8.225 0.020 1 515 53 53 ILE HA H 4.236 0.020 1 516 53 53 ILE HB H 1.379 0.020 1 517 53 53 ILE HG12 H 1.731 0.020 2 518 53 53 ILE HG13 H 0.884 0.020 2 519 53 53 ILE HG2 H 0.732 0.020 1 520 53 53 ILE HD1 H 0.732 0.020 1 521 53 53 ILE C C 173.773 0.3 1 522 53 53 ILE CA C 61.405 0.3 1 523 53 53 ILE CB C 39.641 0.3 1 524 53 53 ILE CG1 C 28.273 0.3 1 525 53 53 ILE CG2 C 17.926 0.3 1 526 53 53 ILE CD1 C 14.871 0.3 1 527 53 53 ILE N N 120.155 0.3 1 528 54 54 HIS H H 9.061 0.020 1 529 54 54 HIS HA H 4.790 0.020 1 530 54 54 HIS HB2 H 2.898 0.020 2 531 54 54 HIS HB3 H 3.283 0.020 2 532 54 54 HIS HD2 H 7.348 0.020 1 533 54 54 HIS HE1 H 8.065 0.020 1 534 54 54 HIS C C 173.696 0.3 1 535 54 54 HIS CA C 54.844 0.3 1 536 54 54 HIS CB C 33.566 0.3 1 537 54 54 HIS CD2 C 120.953 0.3 1 538 54 54 HIS CE1 C 137.614 0.3 1 539 54 54 HIS N N 123.751 0.3 1 540 55 55 LYS H H 8.670 0.020 1 541 55 55 LYS HA H 3.626 0.020 1 542 55 55 LYS HB2 H 1.701 0.020 1 543 55 55 LYS HB3 H 1.701 0.020 1 544 55 55 LYS HG2 H 1.442 0.020 2 545 55 55 LYS HG3 H 1.276 0.020 2 546 55 55 LYS HD2 H 1.749 0.020 1 547 55 55 LYS HD3 H 1.749 0.020 1 548 55 55 LYS HE2 H 3.042 0.020 1 549 55 55 LYS HE3 H 3.042 0.020 1 550 55 55 LYS C C 176.916 0.3 1 551 55 55 LYS CA C 58.304 0.3 1 552 55 55 LYS CB C 32.421 0.3 1 553 55 55 LYS CG C 24.500 0.3 1 554 55 55 LYS CD C 29.749 0.3 1 555 55 55 LYS CE C 42.072 0.3 1 556 55 55 LYS N N 120.590 0.3 1 557 56 56 GLY H H 9.201 0.020 1 558 56 56 GLY HA2 H 3.627 0.020 2 559 56 56 GLY HA3 H 4.641 0.020 2 560 56 56 GLY C C 174.438 0.3 1 561 56 56 GLY CA C 44.762 0.3 1 562 56 56 GLY N N 114.645 0.3 1 563 57 57 ASP H H 8.058 0.020 1 564 57 57 ASP HA H 4.887 0.020 1 565 57 57 ASP HB2 H 2.689 0.020 2 566 57 57 ASP HB3 H 2.589 0.020 2 567 57 57 ASP C C 174.623 0.3 1 568 57 57 ASP CA C 55.836 0.3 1 569 57 57 ASP CB C 41.083 0.3 1 570 57 57 ASP N N 121.982 0.3 1 571 58 58 ARG H H 9.078 0.020 1 572 58 58 ARG HA H 4.615 0.020 1 573 58 58 ARG HB2 H 1.737 0.020 2 574 58 58 ARG HB3 H 1.643 0.020 2 575 58 58 ARG HG2 H 0.758 0.020 2 576 58 58 ARG HG3 H 0.891 0.020 2 577 58 58 ARG HD2 H 3.020 0.020 2 578 58 58 ARG HD3 H 2.836 0.020 2 579 58 58 ARG C C 175.573 0.3 1 580 58 58 ARG CA C 54.521 0.3 1 581 58 58 ARG CB C 33.701 0.3 1 582 58 58 ARG CG C 27.562 0.3 1 583 58 58 ARG CD C 44.239 0.3 1 584 58 58 ARG N N 123.240 0.3 1 585 59 59 VAL H H 8.897 0.020 1 586 59 59 VAL HA H 3.863 0.020 1 587 59 59 VAL HB H 1.691 0.020 1 588 59 59 VAL HG1 H 0.541 0.020 2 589 59 59 VAL HG2 H 0.488 0.020 2 590 59 59 VAL C C 174.458 0.3 1 591 59 59 VAL CA C 62.203 0.3 1 592 59 59 VAL CB C 30.998 0.3 1 593 59 59 VAL CG1 C 22.481 0.3 1 594 59 59 VAL CG2 C 19.995 0.3 1 595 59 59 VAL N N 126.202 0.3 1 596 60 60 LEU H H 9.213 0.020 1 597 60 60 LEU HA H 4.296 0.020 1 598 60 60 LEU HB2 H 1.485 0.020 2 599 60 60 LEU HB3 H 1.340 0.020 2 600 60 60 LEU HG H 1.412 0.020 1 601 60 60 LEU HD1 H 0.704 0.020 2 602 60 60 LEU HD2 H 0.627 0.020 2 603 60 60 LEU C C 178.289 0.3 1 604 60 60 LEU CA C 56.054 0.3 1 605 60 60 LEU CB C 42.612 0.3 1 606 60 60 LEU CG C 27.130 0.3 1 607 60 60 LEU CD1 C 25.915 0.3 1 608 60 60 LEU CD2 C 21.986 0.3 1 609 60 60 LEU N N 127.163 0.3 1 610 61 61 ALA H H 7.741 0.020 1 611 61 61 ALA HA H 4.954 0.020 1 612 61 61 ALA HB H 1.075 0.020 1 613 61 61 ALA C C 175.288 0.3 1 614 61 61 ALA CA C 52.279 0.3 1 615 61 61 ALA CB C 22.096 0.3 1 616 61 61 ALA N N 118.886 0.3 1 617 62 62 VAL H H 8.256 0.020 1 618 62 62 VAL HA H 4.450 0.020 1 619 62 62 VAL HB H 1.716 0.020 1 620 62 62 VAL HG1 H 0.663 0.020 2 621 62 62 VAL HG2 H 0.595 0.020 2 622 62 62 VAL C C 175.323 0.3 1 623 62 62 VAL CA C 60.418 0.3 1 624 62 62 VAL CB C 34.050 0.3 1 625 62 62 VAL CG1 C 20.803 0.3 1 626 62 62 VAL CG2 C 20.641 0.3 1 627 62 62 VAL N N 119.929 0.3 1 628 63 63 ASN H H 10.392 0.020 1 629 63 63 ASN HA H 4.545 0.020 1 630 63 63 ASN HB2 H 2.986 0.020 2 631 63 63 ASN HB3 H 3.192 0.020 2 632 63 63 ASN C C 175.197 0.3 1 633 63 63 ASN CA C 54.168 0.3 1 634 63 63 ASN CB C 36.896 0.3 1 635 63 63 ASN N N 128.933 0.3 1 636 64 64 GLY H H 9.085 0.020 1 637 64 64 GLY HA2 H 3.506 0.020 2 638 64 64 GLY HA3 H 4.042 0.020 2 639 64 64 GLY C C 173.872 0.3 1 640 64 64 GLY CA C 45.171 0.3 1 641 64 64 GLY N N 103.413 0.3 1 642 65 65 VAL H H 8.028 0.020 1 643 65 65 VAL HA H 3.948 0.020 1 644 65 65 VAL HB H 2.188 0.020 1 645 65 65 VAL HG1 H 0.868 0.020 2 646 65 65 VAL HG2 H 0.909 0.020 2 647 65 65 VAL C C 175.645 0.3 1 648 65 65 VAL CA C 62.136 0.3 1 649 65 65 VAL CB C 31.640 0.3 1 650 65 65 VAL CG1 C 20.694 0.3 1 651 65 65 VAL CG2 C 21.063 0.3 1 652 65 65 VAL N N 123.643 0.3 1 653 66 66 SER H H 8.647 0.020 1 654 66 66 SER HA H 4.334 0.020 1 655 66 66 SER HB2 H 3.807 0.020 2 656 66 66 SER HB3 H 4.057 0.020 2 657 66 66 SER C C 176.388 0.3 1 658 66 66 SER CA C 58.342 0.3 1 659 66 66 SER CB C 63.562 0.3 1 660 66 66 SER N N 120.923 0.3 1 661 67 67 LEU H H 8.292 0.020 1 662 67 67 LEU HA H 4.438 0.020 1 663 67 67 LEU HB2 H 1.644 0.020 2 664 67 67 LEU HB3 H 1.407 0.020 2 665 67 67 LEU HG H 1.455 0.020 1 666 67 67 LEU HD1 H 0.593 0.020 2 667 67 67 LEU HD2 H 0.641 0.020 2 668 67 67 LEU C C 176.462 0.3 1 669 67 67 LEU CA C 53.732 0.3 1 670 67 67 LEU CB C 40.890 0.3 1 671 67 67 LEU CG C 26.847 0.3 1 672 67 67 LEU CD1 C 25.568 0.3 1 673 67 67 LEU CD2 C 22.424 0.3 1 674 67 67 LEU N N 125.116 0.3 1 675 68 68 GLU H H 8.305 0.020 1 676 68 68 GLU HA H 4.035 0.020 1 677 68 68 GLU HB2 H 1.901 0.020 1 678 68 68 GLU HB3 H 1.901 0.020 1 679 68 68 GLU HG2 H 2.179 0.020 1 680 68 68 GLU HG3 H 2.179 0.020 1 681 68 68 GLU C C 177.767 0.3 1 682 68 68 GLU CA C 58.571 0.3 1 683 68 68 GLU CB C 29.052 0.3 1 684 68 68 GLU CG C 35.859 0.3 1 685 68 68 GLU N N 123.552 0.3 1 686 69 69 GLY H H 8.977 0.020 1 687 69 69 GLY HA2 H 3.689 0.020 2 688 69 69 GLY HA3 H 4.097 0.020 2 689 69 69 GLY C C 173.618 0.3 1 690 69 69 GLY CA C 45.396 0.3 1 691 69 69 GLY N N 115.496 0.3 1 692 70 70 ALA H H 7.807 0.020 1 693 70 70 ALA HA H 4.502 0.020 1 694 70 70 ALA HB H 1.367 0.020 1 695 70 70 ALA C C 179.820 0.3 1 696 70 70 ALA CA C 52.415 0.3 1 697 70 70 ALA CB C 19.638 0.3 1 698 70 70 ALA N N 121.999 0.3 1 699 71 71 THR H H 8.222 0.020 1 700 71 71 THR HA H 4.515 0.020 1 701 71 71 THR HB H 4.778 0.020 1 702 71 71 THR HG2 H 1.302 0.020 1 703 71 71 THR C C 174.717 0.3 1 704 71 71 THR CA C 60.692 0.3 1 705 71 71 THR CB C 71.274 0.3 1 706 71 71 THR CG2 C 21.998 0.3 1 707 71 71 THR N N 111.294 0.3 1 708 72 72 HIS H H 9.217 0.020 1 709 72 72 HIS HA H 3.860 0.020 1 710 72 72 HIS HB2 H 3.652 0.020 2 711 72 72 HIS HB3 H 3.069 0.020 2 712 72 72 HIS HD2 H 7.139 0.020 1 713 72 72 HIS HE1 H 8.016 0.020 1 714 72 72 HIS C C 176.702 0.3 1 715 72 72 HIS CA C 61.983 0.3 1 716 72 72 HIS CB C 30.047 0.3 1 717 72 72 HIS CD2 C 119.213 0.3 1 718 72 72 HIS CE1 C 136.353 0.3 1 719 72 72 HIS N N 121.871 0.3 1 720 73 73 LYS H H 8.429 0.020 1 721 73 73 LYS HA H 3.824 0.020 1 722 73 73 LYS HB2 H 1.928 0.020 2 723 73 73 LYS HB3 H 1.827 0.020 2 724 73 73 LYS HG2 H 1.478 0.020 2 725 73 73 LYS HG3 H 1.642 0.020 2 726 73 73 LYS HD2 H 1.732 0.020 1 727 73 73 LYS HD3 H 1.732 0.020 1 728 73 73 LYS HE2 H 3.082 0.020 1 729 73 73 LYS HE3 H 3.082 0.020 1 730 73 73 LYS C C 178.288 0.3 1 731 73 73 LYS CA C 59.350 0.3 1 732 73 73 LYS CB C 32.811 0.3 1 733 73 73 LYS CG C 25.218 0.3 1 734 73 73 LYS CD C 29.669 0.3 1 735 73 73 LYS CE C 42.231 0.3 1 736 73 73 LYS N N 116.941 0.3 1 737 74 74 GLN H H 7.660 0.020 1 738 74 74 GLN HA H 3.869 0.020 1 739 74 74 GLN HB2 H 2.224 0.020 2 740 74 74 GLN HB3 H 1.933 0.020 2 741 74 74 GLN HG2 H 2.219 0.020 2 742 74 74 GLN HG3 H 2.364 0.020 2 743 74 74 GLN C C 179.732 0.3 1 744 74 74 GLN CA C 58.599 0.3 1 745 74 74 GLN CB C 28.351 0.3 1 746 74 74 GLN CG C 34.130 0.3 1 747 74 74 GLN N N 116.915 0.3 1 748 75 75 ALA H H 8.379 0.020 1 749 75 75 ALA HA H 3.788 0.020 1 750 75 75 ALA HB H 1.253 0.020 1 751 75 75 ALA C C 179.078 0.3 1 752 75 75 ALA CA C 55.566 0.3 1 753 75 75 ALA CB C 18.851 0.3 1 754 75 75 ALA N N 122.673 0.3 1 755 76 76 VAL H H 8.239 0.020 1 756 76 76 VAL HA H 3.505 0.020 1 757 76 76 VAL HB H 1.328 0.020 1 758 76 76 VAL HG1 H 0.143 0.020 2 759 76 76 VAL HG2 H 0.266 0.020 2 760 76 76 VAL CA C 65.895 0.3 1 761 76 76 VAL CB C 30.691 0.3 1 762 76 76 VAL CG1 C 22.131 0.3 1 763 76 76 VAL N N 112.831 0.3 1 764 77 77 CYS C C 177.150 0.3 1 765 77 77 CYS CA C 60.391 0.3 1 766 77 77 CYS CB C 35.782 0.3 1 767 78 78 THR H H 8.015 0.020 1 768 78 78 THR HA H 3.858 0.020 1 769 78 78 THR HB H 4.212 0.020 1 770 78 78 THR HG2 H 1.017 0.020 1 771 78 78 THR C C 176.460 0.3 1 772 78 78 THR CA C 67.123 0.3 1 773 78 78 THR CB C 68.123 0.3 1 774 78 78 THR CG2 C 20.941 0.3 1 775 78 78 THR N N 117.507 0.3 1 776 79 79 LEU H H 7.984 0.020 1 777 79 79 LEU HA H 3.750 0.020 1 778 79 79 LEU HB2 H 1.706 0.020 2 779 79 79 LEU HB3 H 1.366 0.020 2 780 79 79 LEU HG H 1.504 0.020 1 781 79 79 LEU HD1 H 0.573 0.020 2 782 79 79 LEU HD2 H 0.612 0.020 2 783 79 79 LEU CA C 58.190 0.3 1 784 79 79 LEU CB C 42.072 0.3 1 785 79 79 LEU CG C 27.434 0.3 1 786 79 79 LEU CD1 C 25.115 0.3 1 787 79 79 LEU CD2 C 24.033 0.3 1 788 79 79 LEU N N 119.666 0.3 1 789 80 80 ARG HA H 4.197 0.020 1 790 80 80 ARG HB2 H 2.057 0.020 1 791 80 80 ARG HB3 H 2.057 0.020 1 792 80 80 ARG HG2 H 1.780 0.020 1 793 80 80 ARG HG3 H 1.780 0.020 1 794 80 80 ARG HD2 H 3.283 0.020 2 795 80 80 ARG HD3 H 3.224 0.020 2 796 80 80 ARG C C 177.750 0.3 1 797 80 80 ARG CA C 58.307 0.3 1 798 80 80 ARG CB C 30.092 0.3 1 799 80 80 ARG CG C 27.079 0.3 1 800 80 80 ARG CD C 43.033 0.3 1 801 81 81 ASN H H 7.648 0.020 1 802 81 81 ASN HA H 4.984 0.020 1 803 81 81 ASN HB2 H 2.750 0.020 2 804 81 81 ASN HB3 H 2.975 0.020 2 805 81 81 ASN C C 174.819 0.3 1 806 81 81 ASN CA C 53.113 0.3 1 807 81 81 ASN CB C 37.668 0.3 1 808 81 81 ASN N N 119.843 0.3 1 809 82 82 THR H H 7.668 0.020 1 810 82 82 THR HA H 4.447 0.020 1 811 82 82 THR HB H 4.268 0.020 1 812 82 82 THR HG2 H 1.233 0.020 1 813 82 82 THR C C 175.114 0.3 1 814 82 82 THR CA C 59.944 0.3 1 815 82 82 THR CB C 72.611 0.3 1 816 82 82 THR CG2 C 22.348 0.3 1 817 82 82 THR N N 109.907 0.3 1 818 83 83 GLY H H 8.421 0.020 1 819 83 83 GLY HA2 H 3.772 0.020 2 820 83 83 GLY HA3 H 4.394 0.020 2 821 83 83 GLY C C 173.467 0.3 1 822 83 83 GLY CA C 44.092 0.3 1 823 83 83 GLY N N 109.505 0.3 1 824 84 84 GLN H H 8.224 0.020 1 825 84 84 GLN HA H 3.963 0.020 1 826 84 84 GLN HB2 H 2.054 0.020 2 827 84 84 GLN HB3 H 2.124 0.020 2 828 84 84 GLN HG2 H 2.466 0.020 1 829 84 84 GLN HG3 H 2.466 0.020 1 830 84 84 GLN C C 175.254 0.3 1 831 84 84 GLN CA C 58.443 0.3 1 832 84 84 GLN CB C 28.973 0.3 1 833 84 84 GLN CG C 33.792 0.3 1 834 84 84 GLN N N 117.276 0.3 1 835 85 85 VAL H H 7.699 0.020 1 836 85 85 VAL HA H 4.654 0.020 1 837 85 85 VAL HB H 1.817 0.020 1 838 85 85 VAL HG1 H 0.678 0.020 2 839 85 85 VAL HG2 H 0.854 0.020 2 840 85 85 VAL C C 175.879 0.3 1 841 85 85 VAL CA C 61.298 0.3 1 842 85 85 VAL CB C 33.130 0.3 1 843 85 85 VAL CG1 C 21.223 0.3 1 844 85 85 VAL CG2 C 21.151 0.3 1 845 85 85 VAL N N 116.186 0.3 1 846 86 86 VAL H H 9.043 0.020 1 847 86 86 VAL HA H 4.447 0.020 1 848 86 86 VAL HB H 1.826 0.020 1 849 86 86 VAL HG1 H 0.820 0.020 2 850 86 86 VAL HG2 H 0.895 0.020 2 851 86 86 VAL C C 173.365 0.3 1 852 86 86 VAL CA C 60.965 0.3 1 853 86 86 VAL CB C 34.987 0.3 1 854 86 86 VAL CG1 C 22.267 0.3 1 855 86 86 VAL CG2 C 22.692 0.3 1 856 86 86 VAL N N 128.499 0.3 1 857 87 87 HIS H H 8.855 0.020 1 858 87 87 HIS HA H 4.996 0.020 1 859 87 87 HIS HB2 H 3.122 0.020 1 860 87 87 HIS HB3 H 3.122 0.020 1 861 87 87 HIS HD2 H 6.974 0.020 1 862 87 87 HIS C C 174.387 0.3 1 863 87 87 HIS CA C 55.802 0.3 1 864 87 87 HIS CB C 31.179 0.3 1 865 87 87 HIS CD2 C 119.707 0.3 1 866 87 87 HIS N N 126.357 0.3 1 867 88 88 LEU H H 9.016 0.020 1 868 88 88 LEU HA H 4.960 0.020 1 869 88 88 LEU HB2 H 1.020 0.020 2 870 88 88 LEU HB3 H 1.595 0.020 2 871 88 88 LEU HG H 1.452 0.020 1 872 88 88 LEU HD1 H 0.606 0.020 2 873 88 88 LEU HD2 H 0.684 0.020 2 874 88 88 LEU C C 173.365 0.3 1 875 88 88 LEU CA C 53.494 0.3 1 876 88 88 LEU CB C 45.187 0.3 1 877 88 88 LEU CG C 26.083 0.3 1 878 88 88 LEU CD1 C 21.894 0.3 1 879 88 88 LEU CD2 C 25.193 0.3 1 880 88 88 LEU N N 126.780 0.3 1 881 89 89 LEU H H 7.965 0.020 1 882 89 89 LEU HA H 4.721 0.020 1 883 89 89 LEU HB2 H 1.740 0.020 2 884 89 89 LEU HB3 H 1.223 0.020 2 885 89 89 LEU HG H 1.271 0.020 1 886 89 89 LEU HD1 H 0.801 0.020 2 887 89 89 LEU HD2 H 0.740 0.020 2 888 89 89 LEU C C 175.213 0.3 1 889 89 89 LEU CA C 53.661 0.3 1 890 89 89 LEU CB C 45.391 0.3 1 891 89 89 LEU CG C 27.196 0.3 1 892 89 89 LEU CD1 C 23.896 0.3 1 893 89 89 LEU CD2 C 25.340 0.3 1 894 89 89 LEU N N 124.435 0.3 1 895 90 90 LEU H H 8.909 0.020 1 896 90 90 LEU HA H 5.283 0.020 1 897 90 90 LEU HB2 H 0.194 0.020 2 898 90 90 LEU HB3 H 0.965 0.020 2 899 90 90 LEU HG H 1.160 0.020 1 900 90 90 LEU HD1 H 0.399 0.020 2 901 90 90 LEU HD2 H 0.614 0.020 2 902 90 90 LEU C C 173.560 0.3 1 903 90 90 LEU CA C 54.088 0.3 1 904 90 90 LEU CB C 45.956 0.3 1 905 90 90 LEU CG C 27.094 0.3 1 906 90 90 LEU CD1 C 27.363 0.3 1 907 90 90 LEU CD2 C 27.016 0.3 1 908 90 90 LEU N N 127.444 0.3 1 909 91 91 GLU H H 8.813 0.020 1 910 91 91 GLU HA H 5.062 0.020 1 911 91 91 GLU HB2 H 1.995 0.020 2 912 91 91 GLU HB3 H 1.793 0.020 2 913 91 91 GLU HG2 H 2.036 0.020 2 914 91 91 GLU HG3 H 1.921 0.020 2 915 91 91 GLU C C 176.652 0.3 1 916 91 91 GLU CA C 53.787 0.3 1 917 91 91 GLU CB C 33.846 0.3 1 918 91 91 GLU CG C 36.551 0.3 1 919 91 91 GLU N N 118.954 0.3 1 920 92 92 LYS H H 9.362 0.020 1 921 92 92 LYS HA H 4.387 0.020 1 922 92 92 LYS HB2 H 2.323 0.020 1 923 92 92 LYS HB3 H 2.323 0.020 1 924 92 92 LYS HG2 H 1.203 0.020 2 925 92 92 LYS HG3 H 1.637 0.020 2 926 92 92 LYS HD2 H 1.329 0.020 1 927 92 92 LYS HD3 H 1.329 0.020 1 928 92 92 LYS HE2 H 2.749 0.020 1 929 92 92 LYS HE3 H 2.749 0.020 1 930 92 92 LYS C C 178.000 0.3 1 931 92 92 LYS CA C 56.262 0.3 1 932 92 92 LYS CB C 32.071 0.3 1 933 92 92 LYS CG C 23.459 0.3 1 934 92 92 LYS CD C 28.921 0.3 1 935 92 92 LYS CE C 41.788 0.3 1 936 92 92 LYS N N 129.055 0.3 1 937 93 93 GLY H H 9.698 0.020 1 938 93 93 GLY HA2 H 3.822 0.020 2 939 93 93 GLY HA3 H 4.378 0.020 2 940 93 93 GLY C C 173.147 0.3 1 941 93 93 GLY CA C 45.173 0.3 1 942 93 93 GLY N N 117.893 0.3 1 943 94 94 GLN H H 8.252 0.020 1 944 94 94 GLN HA H 4.262 0.020 1 945 94 94 GLN HB2 H 1.900 0.020 2 946 94 94 GLN HB3 H 2.121 0.020 2 947 94 94 GLN HG2 H 2.374 0.020 1 948 94 94 GLN HG3 H 2.374 0.020 1 949 94 94 GLN C C 175.942 0.3 1 950 94 94 GLN CA C 55.514 0.3 1 951 94 94 GLN CB C 29.688 0.3 1 952 94 94 GLN CG C 33.614 0.3 1 953 94 94 GLN N N 116.797 0.3 1 954 95 95 SER H H 8.377 0.020 1 955 95 95 SER HA H 4.658 0.020 1 956 95 95 SER HB2 H 3.772 0.020 2 957 95 95 SER HB3 H 3.819 0.020 2 958 95 95 SER CA C 56.588 0.3 1 959 95 95 SER CB C 63.194 0.3 1 960 95 95 SER N N 118.117 0.3 1 961 96 96 PRO HA H 4.477 0.020 1 962 96 96 PRO HB2 H 1.967 0.020 2 963 96 96 PRO HB3 H 2.217 0.020 2 964 96 96 PRO HG2 H 1.969 0.020 1 965 96 96 PRO HG3 H 1.969 0.020 1 966 96 96 PRO HD2 H 3.695 0.020 2 967 96 96 PRO HD3 H 3.763 0.020 2 968 96 96 PRO C C 176.291 0.3 1 969 96 96 PRO CA C 63.511 0.3 1 970 96 96 PRO CB C 31.953 0.3 1 971 96 96 PRO CG C 27.188 0.3 1 972 96 96 PRO CD C 50.756 0.3 1 973 97 97 THR H H 7.735 0.020 1 974 97 97 THR HA H 4.072 0.020 1 975 97 97 THR HB H 4.160 0.020 1 976 97 97 THR HG2 H 1.098 0.020 1 977 97 97 THR CA C 63.091 0.3 1 978 97 97 THR CB C 70.775 0.3 1 979 97 97 THR CG2 C 21.998 0.3 1 980 97 97 THR N N 118.951 0.3 1 stop_ save_