data_16428 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The structure of the KlcA and ArdB proteins show a novel fold and antirestriction activity against Type I DNA restriction systems in vivo but not in vitro. ; _BMRB_accession_number 16428 _BMRB_flat_file_name bmr16428.str _Entry_type original _Submission_date 2009-07-28 _Accession_date 2009-07-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR derived solution structure of KlcA' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serfiotis-Mitsa Dimitra . . 2 Herbert Andrew P. . 3 Roberts Gareth A. . 4 Soares Dinesh C. . 5 White John H. . 6 Blakely Garry W. . 7 Uhrin Dusan . . 8 Dryden David T.F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 731 "13C chemical shifts" 559 "15N chemical shifts" 149 "residual dipolar couplings" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2010-03-18 update BMRB 'complete entry citation' 2010-02-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of the KlcA and ArdB proteins reveals a novel fold and antirestriction activity against Type I DNA restriction systems in vivo but not in vitro.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20007596 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serfiotis-Mitsa Dimitra . . 2 Herbert Andrew P. . 3 Roberts Gareth A. . 4 Soares Dinesh C. . 5 White John H. . 6 Blakely Garry W. . 7 Uhrin Dusan . . 8 Dryden David T.F. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 38 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1723 _Page_last 1737 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'The structure of the KlcA and ArdB proteins reveals a novel fold and antirestriction activity against Type I DNA restriction systems in vivo but not in vitro.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20007596 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serfiotis-Mitsa Dimitra . . 2 Herbert Andrew P. . 3 Roberts Gareth A. . 4 Soares Dinesh C. . 5 White John H. . 6 Blakely Garry W. . 7 Uhrin Dusan . . 8 Dryden David T.F. . stop_ _Journal_abbreviation 'Nucleic acids research' _Journal_name_full 'Nucleic acids research' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KlcA and ArdB proteins' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KlcA and ArdB proteins' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'KlcA and ArdB proteins' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; MNTEEQPVTASLVAEAQRLD FLPTYFGPRLMMRGEALVYA WMRRLCERYNGAYWHYYALS DGGFYMAPDLAGRLEIEVNG NGFRGELSADAAGIVATLFA LGQLAAEIADTDAADALIDR YHFLRGFAAGHPEAAAIYRA ID ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 THR 4 GLU 5 GLU 6 GLN 7 PRO 8 VAL 9 THR 10 ALA 11 SER 12 LEU 13 VAL 14 ALA 15 GLU 16 ALA 17 GLN 18 ARG 19 LEU 20 ASP 21 PHE 22 LEU 23 PRO 24 THR 25 TYR 26 PHE 27 GLY 28 PRO 29 ARG 30 LEU 31 MET 32 MET 33 ARG 34 GLY 35 GLU 36 ALA 37 LEU 38 VAL 39 TYR 40 ALA 41 TRP 42 MET 43 ARG 44 ARG 45 LEU 46 CYS 47 GLU 48 ARG 49 TYR 50 ASN 51 GLY 52 ALA 53 TYR 54 TRP 55 HIS 56 TYR 57 TYR 58 ALA 59 LEU 60 SER 61 ASP 62 GLY 63 GLY 64 PHE 65 TYR 66 MET 67 ALA 68 PRO 69 ASP 70 LEU 71 ALA 72 GLY 73 ARG 74 LEU 75 GLU 76 ILE 77 GLU 78 VAL 79 ASN 80 GLY 81 ASN 82 GLY 83 PHE 84 ARG 85 GLY 86 GLU 87 LEU 88 SER 89 ALA 90 ASP 91 ALA 92 ALA 93 GLY 94 ILE 95 VAL 96 ALA 97 THR 98 LEU 99 PHE 100 ALA 101 LEU 102 GLY 103 GLN 104 LEU 105 ALA 106 ALA 107 GLU 108 ILE 109 ALA 110 ASP 111 THR 112 ASP 113 ALA 114 ALA 115 ASP 116 ALA 117 LEU 118 ILE 119 ASP 120 ARG 121 TYR 122 HIS 123 PHE 124 LEU 125 ARG 126 GLY 127 PHE 128 ALA 129 ALA 130 GLY 131 HIS 132 PRO 133 GLU 134 ALA 135 ALA 136 ALA 137 ILE 138 TYR 139 ARG 140 ALA 141 ILE 142 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KMG "The Structure Of The Klca And Ardb Proteins Show A Novel Fold And Antirestriction Activity Against Type I Dna Restriction Syste" 100.00 142 100.00 100.00 2.08e-96 DBJ BAF33451 "KlcA [Bordetella pertussis]" 100.00 142 100.00 100.00 2.08e-96 REF WP_011666376 "antirestriction protein [Bordetella pertussis]" 100.00 142 100.00 100.00 2.08e-96 REF YP_787932 "KlcA [Bordetella pertussis]" 100.00 142 100.00 100.00 2.08e-96 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $entity 'B. pertussis' 520 Bacteria . Bordetella pertussis KlcA 'Plasmid pBP136' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity 'recombinant technology' 'E. coli' Escherichia coli BL21 DE3 pET-24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 20 mM '[U-100% 2H]' 'sodium azide' 0.05 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-98% 15N]' 'sodium acetate' 20 mM '[U-100% 2H]' 'sodium azide' 0.05 % 'natural abundance' 'Pf1 phage' 6.25 mg 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-98% 15N]' 'sodium acetate' 20 mM '[U-100% 2H]' 'sodium azide' 0.05 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 1.0.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'Structure Validation' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'Structure Validation' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . 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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HBHANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(Aromatic_Selective)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (Aromatic Selective)' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_T1_17 _Saveframe_category NMR_applied_experiment _Experiment_name T1 _Sample_label $sample_3 save_ save_T2_18 _Saveframe_category NMR_applied_experiment _Experiment_name T2 _Sample_label $sample_3 save_ save_Heteronuclear_NOE_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'Heteronuclear NOE' _Sample_label $sample_3 save_ save_IPAP_for_RDC_measurement_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP for RDC measurement' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 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' 20 . mM pH 6.0 0.2 pH pressure 1 . atm temperature 298 0.2 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 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.2514495270 water H 1 protons ppm 4.768 internal direct . . . 1.0000000000 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.1013291180 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_ _Software_label $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D HBHANH' '3D HBHA(CO)NH' '2D 1H-13C HSQC (Aromatic Selective)' '3D H(CCO)NH' '3D C(CCO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D HBCBCGCDHD' T2 stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KlcA and ArdB proteins' _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 2 2 ASN HA H 4.814 0.012 1 2 2 2 ASN HB2 H 2.789 0.012 2 3 2 2 ASN HB3 H 2.886 0.003 2 4 2 2 ASN HD21 H 6.968 0.003 1 5 2 2 ASN HD22 H 7.644 0.002 1 6 2 2 ASN C C 175.283 0.021 1 7 2 2 ASN CA C 53.380 0.028 1 8 2 2 ASN CB C 38.776 0.068 1 9 2 2 ASN CG C 176.894 0.011 1 10 2 2 ASN ND2 N 113.122 0.001 1 11 3 3 THR H H 8.313 0.002 1 12 3 3 THR HA H 4.267 0.009 1 13 3 3 THR HG2 H 1.174 0.010 1 14 3 3 THR C C 174.675 0.002 1 15 3 3 THR CA C 62.289 0.057 1 16 3 3 THR CB C 69.710 0.058 1 17 3 3 THR CG2 C 21.654 0.022 1 18 3 3 THR N N 114.993 0.011 1 19 4 4 GLU H H 8.452 0.002 1 20 4 4 GLU HA H 4.260 0.011 1 21 4 4 GLU HB2 H 1.913 0.007 2 22 4 4 GLU HB3 H 2.037 0.010 2 23 4 4 GLU HG2 H 2.230 0.003 1 24 4 4 GLU HG3 H 2.230 0.003 1 25 4 4 GLU C C 176.430 0.013 1 26 4 4 GLU CA C 56.726 0.030 1 27 4 4 GLU CB C 30.113 0.061 1 28 4 4 GLU CG C 36.308 0.014 1 29 4 4 GLU N N 122.210 0.036 1 30 5 5 GLU H H 8.248 0.002 1 31 5 5 GLU HA H 4.221 0.010 1 32 5 5 GLU HB2 H 1.882 0.003 2 33 5 5 GLU HB3 H 1.996 0.002 2 34 5 5 GLU HG2 H 2.201 0.010 1 35 5 5 GLU HG3 H 2.201 0.010 1 36 5 5 GLU C C 176.128 0.012 1 37 5 5 GLU CA C 56.467 0.043 1 38 5 5 GLU CB C 30.329 0.022 1 39 5 5 GLU CG C 36.533 0.017 1 40 5 5 GLU N N 121.390 0.005 1 41 6 6 GLN H H 8.305 0.001 1 42 6 6 GLN HA H 4.600 0.006 1 43 6 6 GLN HB2 H 1.892 0.004 2 44 6 6 GLN HB3 H 2.056 0.009 2 45 6 6 GLN HE21 H 6.848 0.002 1 46 6 6 GLN HE22 H 7.507 0.002 1 47 6 6 GLN HG2 H 2.351 0.002 2 48 6 6 GLN HG3 H 2.351 0.002 2 49 6 6 GLN C C 173.711 0.000 1 50 6 6 GLN CA C 53.365 0.049 1 51 6 6 GLN CB C 29.035 0.068 1 52 6 6 GLN CD C 180.630 0.001 1 53 6 6 GLN CG C 33.532 0.039 1 54 6 6 GLN N N 122.149 0.021 1 55 6 6 GLN NE2 N 112.789 0.035 1 56 7 7 PRO HA H 4.430 0.004 1 57 7 7 PRO HB2 H 1.816 0.005 2 58 7 7 PRO HB3 H 2.252 0.005 2 59 7 7 PRO HD2 H 3.632 0.005 2 60 7 7 PRO HD3 H 3.718 0.005 2 61 7 7 PRO HG2 H 1.957 0.004 1 62 7 7 PRO HG3 H 1.957 0.004 1 63 7 7 PRO C C 176.465 0.012 1 64 7 7 PRO CA C 62.917 0.052 1 65 7 7 PRO CB C 32.209 0.034 1 66 7 7 PRO CD C 50.622 0.034 1 67 7 7 PRO CG C 27.264 0.051 1 68 8 8 VAL H H 8.444 0.003 1 69 8 8 VAL HA H 3.845 0.006 1 70 8 8 VAL HB H 2.041 0.004 1 71 8 8 VAL HG1 H 1.035 0.006 1 72 8 8 VAL HG2 H 1.035 0.006 1 73 8 8 VAL C C 175.995 0.004 1 74 8 8 VAL CA C 63.324 0.044 1 75 8 8 VAL CB C 32.595 0.048 1 76 8 8 VAL CG1 C 22.256 0.008 1 77 8 8 VAL CG2 C 22.256 0.008 1 78 8 8 VAL N N 123.332 0.037 1 79 9 9 THR H H 8.400 0.003 1 80 9 9 THR HA H 4.763 0.007 1 81 9 9 THR HB H 4.218 0.008 1 82 9 9 THR HG2 H 1.158 0.012 1 83 9 9 THR C C 172.944 0.009 1 84 9 9 THR CA C 59.675 0.074 1 85 9 9 THR CB C 71.991 0.075 1 86 9 9 THR CG2 C 21.920 0.000 1 87 9 9 THR N N 117.335 0.024 1 88 10 10 ALA H H 8.914 0.002 1 89 10 10 ALA HA H 4.997 0.010 1 90 10 10 ALA HB H 1.092 0.003 1 91 10 10 ALA C C 177.124 0.003 1 92 10 10 ALA CA C 50.399 0.058 1 93 10 10 ALA CB C 22.316 0.036 1 94 10 10 ALA N N 123.694 0.023 1 95 11 11 SER H H 8.857 0.002 1 96 11 11 SER HA H 4.800 0.016 1 97 11 11 SER HB2 H 3.721 0.005 2 98 11 11 SER HB3 H 3.813 0.016 2 99 11 11 SER C C 172.971 0.010 1 100 11 11 SER CA C 56.980 0.065 1 101 11 11 SER CB C 65.285 0.044 1 102 11 11 SER N N 117.050 0.024 1 103 12 12 LEU H H 8.693 0.002 1 104 12 12 LEU HA H 4.025 0.006 1 105 12 12 LEU HB2 H 1.283 0.007 2 106 12 12 LEU HB3 H 1.611 0.003 2 107 12 12 LEU HD1 H 0.418 0.002 2 108 12 12 LEU HD2 H 0.651 0.004 2 109 12 12 LEU HG H 1.205 0.005 1 110 12 12 LEU C C 177.142 0.011 1 111 12 12 LEU CA C 55.207 0.052 1 112 12 12 LEU CB C 42.575 0.050 1 113 12 12 LEU CD1 C 23.214 0.024 2 114 12 12 LEU CD2 C 26.560 0.006 2 115 12 12 LEU CG C 26.547 0.020 1 116 12 12 LEU N N 128.957 0.011 1 117 13 13 VAL H H 8.670 0.003 1 118 13 13 VAL HA H 3.741 0.008 1 119 13 13 VAL HB H 1.675 0.007 1 120 13 13 VAL HG1 H 0.976 0.005 1 121 13 13 VAL HG2 H 0.976 0.005 1 122 13 13 VAL C C 175.741 0.008 1 123 13 13 VAL CA C 63.417 0.034 1 124 13 13 VAL CB C 32.269 0.062 1 125 13 13 VAL CG1 C 22.548 0.008 1 126 13 13 VAL CG2 C 22.548 0.008 1 127 13 13 VAL N N 132.084 0.011 1 128 14 14 ALA H H 8.637 0.003 1 129 14 14 ALA HA H 4.199 0.009 1 130 14 14 ALA HB H 1.526 0.006 1 131 14 14 ALA C C 178.207 0.002 1 132 14 14 ALA CA C 51.953 0.030 1 133 14 14 ALA CB C 19.508 0.065 1 134 14 14 ALA N N 131.115 0.016 1 135 15 15 GLU H H 8.606 0.003 1 136 15 15 GLU HA H 3.682 0.006 1 137 15 15 GLU HB2 H 1.983 0.007 2 138 15 15 GLU HB3 H 2.142 0.007 2 139 15 15 GLU HG2 H 2.284 0.003 2 140 15 15 GLU HG3 H 2.284 0.003 2 141 15 15 GLU C C 179.199 0.007 1 142 15 15 GLU CA C 60.566 0.050 1 143 15 15 GLU CB C 29.417 0.070 1 144 15 15 GLU CG C 35.838 0.066 1 145 15 15 GLU N N 121.131 0.024 1 146 16 16 ALA H H 8.679 0.003 1 147 16 16 ALA HA H 4.193 0.008 1 148 16 16 ALA HB H 1.437 0.001 1 149 16 16 ALA C C 178.524 0.010 1 150 16 16 ALA CA C 54.556 0.064 1 151 16 16 ALA CB C 18.459 0.008 1 152 16 16 ALA N N 118.181 0.011 1 153 17 17 GLN H H 7.703 0.001 1 154 17 17 GLN HA H 4.615 0.015 1 155 17 17 GLN HB2 H 2.070 0.007 2 156 17 17 GLN HB3 H 2.386 0.012 2 157 17 17 GLN HE21 H 6.844 0.002 1 158 17 17 GLN HE22 H 7.666 0.002 1 159 17 17 GLN HG2 H 2.369 0.008 2 160 17 17 GLN HG3 H 2.503 0.003 2 161 17 17 GLN C C 177.791 0.017 1 162 17 17 GLN CA C 56.541 0.027 1 163 17 17 GLN CB C 30.252 0.066 1 164 17 17 GLN CD C 180.621 0.013 1 165 17 17 GLN CG C 35.571 0.038 1 166 17 17 GLN N N 114.795 0.017 1 167 17 17 GLN NE2 N 113.221 0.025 1 168 18 18 ARG H H 7.792 0.003 1 169 18 18 ARG HA H 3.906 0.006 1 170 18 18 ARG HB2 H 1.839 0.007 2 171 18 18 ARG HB3 H 2.098 0.008 2 172 18 18 ARG HD2 H 3.069 0.004 2 173 18 18 ARG HD3 H 3.201 0.007 2 174 18 18 ARG HE H 7.280 0.002 1 175 18 18 ARG HG2 H 1.280 0.004 1 176 18 18 ARG HG3 H 1.280 0.004 1 177 18 18 ARG C C 179.014 0.010 1 178 18 18 ARG CA C 61.285 0.071 1 179 18 18 ARG CB C 30.780 0.041 1 180 18 18 ARG CD C 43.266 0.006 1 181 18 18 ARG CG C 28.598 0.032 1 182 18 18 ARG N N 122.115 0.040 1 183 18 18 ARG NE N 83.909 0.022 1 184 19 19 LEU H H 8.179 0.002 1 185 19 19 LEU HA H 4.229 0.006 1 186 19 19 LEU HB2 H 1.642 0.005 2 187 19 19 LEU HB3 H 1.804 0.012 2 188 19 19 LEU HD1 H 0.936 0.003 2 189 19 19 LEU HD2 H 0.959 0.013 2 190 19 19 LEU HG H 1.733 0.002 1 191 19 19 LEU C C 177.712 0.011 1 192 19 19 LEU CA C 58.072 0.052 1 193 19 19 LEU CB C 41.110 0.034 1 194 19 19 LEU CD1 C 23.491 0.014 2 195 19 19 LEU CD2 C 24.096 0.006 2 196 19 19 LEU CG C 27.223 0.054 1 197 19 19 LEU N N 118.664 0.022 1 198 20 20 ASP H H 7.348 0.003 1 199 20 20 ASP HA H 4.791 0.016 1 200 20 20 ASP HB2 H 2.500 0.006 2 201 20 20 ASP HB3 H 2.707 0.006 2 202 20 20 ASP C C 177.283 0.012 1 203 20 20 ASP CA C 54.250 0.016 1 204 20 20 ASP CB C 41.724 0.028 1 205 20 20 ASP N N 115.234 0.015 1 206 21 21 PHE H H 7.796 0.001 1 207 21 21 PHE HA H 4.261 0.005 1 208 21 21 PHE HB2 H 3.080 0.007 2 209 21 21 PHE HB3 H 3.271 0.009 2 210 21 21 PHE C C 175.358 0.020 1 211 21 21 PHE CA C 63.000 0.041 1 212 21 21 PHE CB C 41.654 0.043 1 213 21 21 PHE N N 124.351 0.022 1 214 22 22 LEU H H 9.075 0.003 1 215 22 22 LEU HA H 4.013 0.005 1 216 22 22 LEU HB2 H 1.236 0.003 2 217 22 22 LEU HB3 H 2.142 0.010 2 218 22 22 LEU HD1 H 0.877 0.005 2 219 22 22 LEU HD2 H 0.944 0.007 2 220 22 22 LEU HG H 1.891 0.002 1 221 22 22 LEU C C 177.148 0.000 1 222 22 22 LEU CA C 59.446 0.041 1 223 22 22 LEU CB C 39.006 0.045 1 224 22 22 LEU CD1 C 22.589 0.010 2 225 22 22 LEU CD2 C 26.083 0.016 2 226 22 22 LEU CG C 26.938 0.005 1 227 22 22 LEU N N 118.699 0.023 1 228 23 23 PRO HA H 3.908 0.007 1 229 23 23 PRO HB2 H 1.853 0.008 2 230 23 23 PRO HB3 H 2.226 0.009 2 231 23 23 PRO HD2 H 3.639 0.006 2 232 23 23 PRO HD3 H 3.725 0.004 2 233 23 23 PRO HG2 H 2.115 0.004 2 234 23 23 PRO HG3 H 2.194 0.005 2 235 23 23 PRO C C 178.548 0.009 1 236 23 23 PRO CA C 66.009 0.043 1 237 23 23 PRO CB C 30.425 0.042 1 238 23 23 PRO CD C 50.197 0.018 1 239 23 23 PRO CG C 27.651 0.012 1 240 24 24 THR H H 7.053 0.002 1 241 24 24 THR HA H 3.504 0.005 1 242 24 24 THR HB H 3.773 0.007 1 243 24 24 THR HG2 H 0.105 0.003 1 244 24 24 THR C C 174.855 0.016 1 245 24 24 THR CA C 66.988 0.073 1 246 24 24 THR CB C 68.474 0.045 1 247 24 24 THR CG2 C 19.477 0.019 1 248 24 24 THR N N 114.048 0.029 1 249 25 25 TYR H H 7.052 0.002 1 250 25 25 TYR HA H 3.591 0.004 1 251 25 25 TYR HB2 H 0.479 0.027 2 252 25 25 TYR HB3 H 0.549 0.004 2 253 25 25 TYR C C 175.953 0.000 1 254 25 25 TYR CA C 62.258 0.026 1 255 25 25 TYR CB C 35.950 0.046 1 256 25 25 TYR N N 117.283 0.026 1 257 26 26 PHE H H 7.880 0.002 1 258 26 26 PHE HA H 4.573 0.007 1 259 26 26 PHE HB2 H 2.554 0.013 2 260 26 26 PHE HB3 H 2.708 0.007 2 261 26 26 PHE HD1 H 7.030 0.002 3 262 26 26 PHE HD2 H 7.030 0.002 3 263 26 26 PHE C C 176.675 0.014 1 264 26 26 PHE CA C 59.573 0.028 1 265 26 26 PHE CB C 40.223 0.020 1 266 26 26 PHE CD1 C 130.947 0.000 3 267 26 26 PHE CD2 C 130.947 0.000 3 268 26 26 PHE N N 112.636 0.010 1 269 27 27 GLY H H 6.515 0.003 1 270 27 27 GLY HA2 H 4.170 0.005 2 271 27 27 GLY HA3 H 4.422 0.008 2 272 27 27 GLY C C 173.455 0.000 1 273 27 27 GLY CA C 43.617 0.045 1 274 27 27 GLY N N 106.665 0.014 1 275 28 28 PRO HA H 4.269 0.005 1 276 28 28 PRO HB2 H 1.967 0.010 2 277 28 28 PRO HB3 H 2.339 0.008 2 278 28 28 PRO HD2 H 3.780 0.004 2 279 28 28 PRO HD3 H 3.780 0.005 2 280 28 28 PRO HG2 H 1.890 0.005 2 281 28 28 PRO HG3 H 2.054 0.009 2 282 28 28 PRO C C 178.940 0.016 1 283 28 28 PRO CA C 65.580 0.036 1 284 28 28 PRO CB C 32.037 0.068 1 285 28 28 PRO CD C 50.209 0.029 1 286 28 28 PRO CG C 28.347 0.035 1 287 29 29 ARG H H 8.530 0.002 1 288 29 29 ARG HA H 4.248 0.007 1 289 29 29 ARG HB2 H 1.811 0.011 2 290 29 29 ARG HB3 H 1.881 0.015 2 291 29 29 ARG HD2 H 3.214 0.004 2 292 29 29 ARG HD3 H 3.215 0.004 2 293 29 29 ARG HE H 8.376 0.002 1 294 29 29 ARG HG2 H 1.636 0.012 1 295 29 29 ARG HG3 H 1.636 0.012 1 296 29 29 ARG C C 177.724 0.010 1 297 29 29 ARG CA C 57.919 0.031 1 298 29 29 ARG CB C 30.312 0.050 1 299 29 29 ARG CD C 43.408 0.074 1 300 29 29 ARG CG C 29.105 0.007 1 301 29 29 ARG N N 115.120 0.016 1 302 29 29 ARG NE N 84.897 0.023 1 303 30 30 LEU H H 7.266 0.002 1 304 30 30 LEU HA H 4.609 0.010 1 305 30 30 LEU HB2 H 1.565 0.006 2 306 30 30 LEU HB3 H 1.877 0.008 2 307 30 30 LEU HD1 H 0.862 0.005 2 308 30 30 LEU HD2 H 1.001 0.004 2 309 30 30 LEU C C 177.864 0.035 1 310 30 30 LEU CA C 54.225 0.023 1 311 30 30 LEU CB C 43.105 0.039 1 312 30 30 LEU CD1 C 23.181 0.019 2 313 30 30 LEU CD2 C 26.531 0.052 2 314 30 30 LEU N N 116.270 0.014 1 315 31 31 MET H H 7.557 0.002 1 316 31 31 MET HA H 3.613 0.005 1 317 31 31 MET HB2 H 1.822 0.005 2 318 31 31 MET HB3 H 1.927 0.007 2 319 31 31 MET HG2 H 2.397 0.002 2 320 31 31 MET HG3 H 2.762 0.003 2 321 31 31 MET C C 175.702 0.004 1 322 31 31 MET CA C 59.883 0.031 1 323 31 31 MET CB C 31.578 0.036 1 324 31 31 MET CG C 30.769 0.051 1 325 31 31 MET N N 117.689 0.014 1 326 32 32 MET H H 8.113 0.001 1 327 32 32 MET HA H 4.246 0.006 1 328 32 32 MET HB2 H 2.033 0.004 2 329 32 32 MET HB3 H 2.034 0.003 2 330 32 32 MET HG2 H 2.550 0.003 2 331 32 32 MET HG3 H 2.657 0.003 2 332 32 32 MET C C 178.991 0.018 1 333 32 32 MET CA C 58.811 0.047 1 334 32 32 MET CB C 31.131 0.056 1 335 32 32 MET CG C 32.482 0.060 1 336 32 32 MET N N 120.083 0.016 1 337 33 33 ARG H H 7.957 0.002 1 338 33 33 ARG HA H 3.972 0.004 1 339 33 33 ARG HB2 H 1.704 0.007 2 340 33 33 ARG HB3 H 1.705 0.007 2 341 33 33 ARG HD2 H 2.905 0.008 2 342 33 33 ARG HD3 H 3.211 0.011 2 343 33 33 ARG HG2 H 1.562 0.007 2 344 33 33 ARG HG3 H 1.562 0.007 2 345 33 33 ARG C C 177.875 0.004 1 346 33 33 ARG CA C 57.833 0.061 1 347 33 33 ARG CB C 30.113 0.038 1 348 33 33 ARG CD C 44.039 0.035 1 349 33 33 ARG CG C 26.741 0.017 1 350 33 33 ARG N N 121.713 0.015 1 351 34 34 GLY H H 8.567 0.002 1 352 34 34 GLY HA2 H 1.769 0.007 2 353 34 34 GLY HA3 H 2.951 0.003 2 354 34 34 GLY C C 173.519 0.006 1 355 34 34 GLY CA C 47.511 0.046 1 356 34 34 GLY N N 105.702 0.016 1 357 35 35 GLU H H 7.381 0.003 1 358 35 35 GLU HA H 3.105 0.005 1 359 35 35 GLU HB2 H 1.792 0.010 2 360 35 35 GLU HB3 H 1.792 0.010 2 361 35 35 GLU HG2 H 1.703 0.003 2 362 35 35 GLU HG3 H 1.833 0.016 2 363 35 35 GLU C C 176.189 0.016 1 364 35 35 GLU CA C 59.474 0.033 1 365 35 35 GLU CB C 29.583 0.041 1 366 35 35 GLU CG C 35.265 0.020 1 367 35 35 GLU N N 119.159 0.012 1 368 36 36 ALA H H 7.039 0.002 1 369 36 36 ALA HA H 3.854 0.007 1 370 36 36 ALA HB H 1.421 0.003 1 371 36 36 ALA C C 181.643 0.005 1 372 36 36 ALA CA C 54.818 0.072 1 373 36 36 ALA CB C 18.014 0.066 1 374 36 36 ALA N N 115.836 0.020 1 375 37 37 LEU H H 8.227 0.002 1 376 37 37 LEU HA H 4.181 0.005 1 377 37 37 LEU HB2 H 1.403 0.005 2 378 37 37 LEU HB3 H 2.169 0.012 2 379 37 37 LEU HD1 H 0.881 0.003 2 380 37 37 LEU HD2 H 0.882 0.003 2 381 37 37 LEU HG H 1.838 0.003 1 382 37 37 LEU C C 178.869 0.011 1 383 37 37 LEU CA C 57.445 0.043 1 384 37 37 LEU CB C 43.280 0.035 1 385 37 37 LEU CD1 C 26.183 0.002 1 386 37 37 LEU CD2 C 26.183 0.002 1 387 37 37 LEU CG C 26.898 0.034 1 388 37 37 LEU N N 119.002 0.018 1 389 38 38 VAL H H 7.680 0.002 1 390 38 38 VAL HA H 3.569 0.006 1 391 38 38 VAL HB H 1.666 0.006 1 392 38 38 VAL HG1 H 0.594 0.002 2 393 38 38 VAL HG2 H 1.190 0.006 2 394 38 38 VAL C C 178.320 0.004 1 395 38 38 VAL CA C 67.950 0.040 1 396 38 38 VAL CB C 31.085 0.061 1 397 38 38 VAL CG1 C 22.387 0.040 2 398 38 38 VAL CG2 C 22.782 0.035 2 399 38 38 VAL N N 122.719 0.013 1 400 39 39 TYR H H 6.996 0.002 1 401 39 39 TYR HA H 4.356 0.005 1 402 39 39 TYR HB2 H 2.972 0.004 2 403 39 39 TYR HB3 H 3.445 0.009 2 404 39 39 TYR HD1 H 6.530 0.003 3 405 39 39 TYR HD2 H 6.530 0.003 3 406 39 39 TYR C C 179.159 0.003 1 407 39 39 TYR CA C 58.021 0.034 1 408 39 39 TYR CB C 36.641 0.044 1 409 39 39 TYR CD1 C 131.183 0.036 3 410 39 39 TYR CD2 C 131.183 0.036 3 411 39 39 TYR N N 116.823 0.011 1 412 40 40 ALA H H 8.602 0.002 1 413 40 40 ALA HA H 4.071 0.010 1 414 40 40 ALA HB H 1.398 0.007 1 415 40 40 ALA C C 182.097 0.011 1 416 40 40 ALA CA C 55.185 0.064 1 417 40 40 ALA CB C 18.270 0.039 1 418 40 40 ALA N N 121.201 0.015 1 419 41 41 TRP H H 9.024 0.002 1 420 41 41 TRP HA H 4.326 0.007 1 421 41 41 TRP HB2 H 3.197 0.006 2 422 41 41 TRP HB3 H 3.698 0.008 2 423 41 41 TRP HD1 H 7.205 0.003 1 424 41 41 TRP HE1 H 10.025 0.002 1 425 41 41 TRP HZ2 H 7.412 0.004 1 426 41 41 TRP C C 178.553 0.010 1 427 41 41 TRP CA C 62.114 0.069 1 428 41 41 TRP CB C 28.305 0.062 1 429 41 41 TRP CD1 C 125.629 0.012 1 430 41 41 TRP CZ2 C 115.096 0.040 1 431 41 41 TRP N N 119.672 0.011 1 432 41 41 TRP NE1 N 126.279 0.012 1 433 42 42 MET H H 8.622 0.002 1 434 42 42 MET HA H 4.514 0.007 1 435 42 42 MET HB2 H 2.109 0.014 2 436 42 42 MET HB3 H 2.219 0.013 2 437 42 42 MET HE H 1.947 0.001 1 438 42 42 MET HG2 H 1.576 0.008 2 439 42 42 MET HG3 H 1.983 0.008 2 440 42 42 MET C C 177.504 0.021 1 441 42 42 MET CA C 57.709 0.052 1 442 42 42 MET CB C 32.821 0.029 1 443 42 42 MET CE C 19.478 0.024 1 444 42 42 MET CG C 31.920 0.013 1 445 42 42 MET N N 120.077 0.012 1 446 43 43 ARG H H 7.949 0.002 1 447 43 43 ARG HA H 4.428 0.004 1 448 43 43 ARG HB2 H 2.039 0.006 2 449 43 43 ARG HB3 H 2.039 0.006 2 450 43 43 ARG HD2 H 3.409 0.006 1 451 43 43 ARG HD3 H 3.409 0.006 1 452 43 43 ARG HG2 H 1.879 0.004 2 453 43 43 ARG HG3 H 2.056 0.003 2 454 43 43 ARG C C 177.940 0.010 1 455 43 43 ARG CA C 58.556 0.057 1 456 43 43 ARG CB C 30.471 0.068 1 457 43 43 ARG CD C 43.424 0.019 1 458 43 43 ARG CG C 29.046 0.008 1 459 43 43 ARG N N 115.741 0.012 1 460 44 44 ARG H H 7.819 0.004 1 461 44 44 ARG HA H 4.047 0.005 1 462 44 44 ARG HB2 H 1.856 0.009 2 463 44 44 ARG HB3 H 1.881 0.010 2 464 44 44 ARG HD2 H 2.444 0.005 1 465 44 44 ARG HD3 H 2.444 0.005 1 466 44 44 ARG HE H 6.665 0.003 1 467 44 44 ARG HG2 H 1.542 0.004 2 468 44 44 ARG HG3 H 1.622 0.003 2 469 44 44 ARG C C 178.378 0.003 1 470 44 44 ARG CA C 58.572 0.065 1 471 44 44 ARG CB C 30.890 0.049 1 472 44 44 ARG CD C 43.193 0.035 1 473 44 44 ARG CG C 27.175 0.020 1 474 44 44 ARG N N 118.386 0.031 1 475 44 44 ARG NE N 84.145 0.029 1 476 45 45 LEU H H 8.476 0.003 1 477 45 45 LEU HA H 4.797 0.014 1 478 45 45 LEU HB2 H 1.572 0.012 2 479 45 45 LEU HB3 H 2.067 0.005 2 480 45 45 LEU HD1 H 0.921 0.006 2 481 45 45 LEU HD2 H 1.057 0.009 2 482 45 45 LEU HG H 2.462 0.005 1 483 45 45 LEU C C 176.991 0.001 1 484 45 45 LEU CA C 56.101 0.018 1 485 45 45 LEU CB C 43.603 0.027 1 486 45 45 LEU CD1 C 26.562 0.080 2 487 45 45 LEU CD2 C 23.488 0.017 2 488 45 45 LEU CG C 27.291 0.038 1 489 45 45 LEU N N 117.000 0.015 1 490 46 46 CYS H H 8.067 0.003 1 491 46 46 CYS HA H 5.115 0.008 1 492 46 46 CYS HB2 H 2.557 0.003 2 493 46 46 CYS HB3 H 2.996 0.007 2 494 46 46 CYS C C 174.164 0.006 1 495 46 46 CYS CA C 57.193 0.072 1 496 46 46 CYS CB C 28.535 0.058 1 497 46 46 CYS N N 119.291 0.014 1 498 47 47 GLU H H 9.130 0.002 1 499 47 47 GLU HA H 4.331 0.008 1 500 47 47 GLU HB2 H 2.087 0.024 2 501 47 47 GLU HB3 H 2.175 0.006 2 502 47 47 GLU HG2 H 2.370 0.002 1 503 47 47 GLU HG3 H 2.370 0.002 1 504 47 47 GLU C C 177.307 0.010 1 505 47 47 GLU CA C 59.344 0.034 1 506 47 47 GLU CB C 29.558 0.045 1 507 47 47 GLU CG C 36.048 0.036 1 508 47 47 GLU N N 129.874 0.015 1 509 48 48 ARG H H 7.961 0.002 1 510 48 48 ARG HA H 4.315 0.007 1 511 48 48 ARG HB2 H 1.742 0.006 2 512 48 48 ARG HB3 H 2.046 0.017 2 513 48 48 ARG HD2 H 3.224 0.004 2 514 48 48 ARG HD3 H 3.224 0.004 2 515 48 48 ARG HE H 7.363 0.002 1 516 48 48 ARG HG2 H 1.699 0.006 2 517 48 48 ARG HG3 H 1.699 0.006 2 518 48 48 ARG C C 176.544 0.015 1 519 48 48 ARG CA C 56.020 0.028 1 520 48 48 ARG CB C 30.187 0.017 1 521 48 48 ARG CD C 43.384 0.057 1 522 48 48 ARG CG C 27.785 0.015 1 523 48 48 ARG N N 114.606 0.013 1 524 48 48 ARG NE N 84.876 0.046 1 525 49 49 TYR H H 7.978 0.003 1 526 49 49 TYR HA H 4.332 0.012 1 527 49 49 TYR HB2 H 2.748 0.009 2 528 49 49 TYR HB3 H 3.322 0.006 2 529 49 49 TYR HD1 H 6.982 0.003 3 530 49 49 TYR HD2 H 6.982 0.003 3 531 49 49 TYR HE1 H 6.774 0.003 3 532 49 49 TYR HE2 H 6.774 0.003 3 533 49 49 TYR C C 174.507 0.017 1 534 49 49 TYR CA C 59.159 0.059 1 535 49 49 TYR CB C 38.528 0.054 1 536 49 49 TYR CD1 C 133.833 0.030 3 537 49 49 TYR CD2 C 133.833 0.030 3 538 49 49 TYR CE1 C 118.224 0.032 3 539 49 49 TYR CE2 C 118.224 0.032 3 540 49 49 TYR N N 121.803 0.019 1 541 50 50 ASN H H 8.940 0.002 1 542 50 50 ASN HA H 4.674 0.010 1 543 50 50 ASN HB2 H 2.511 0.005 2 544 50 50 ASN HB3 H 2.704 0.003 2 545 50 50 ASN HD21 H 6.767 0.003 1 546 50 50 ASN HD22 H 7.436 0.002 1 547 50 50 ASN C C 174.328 0.000 1 548 50 50 ASN CA C 51.954 0.046 1 549 50 50 ASN CB C 39.669 0.068 1 550 50 50 ASN CG C 177.677 0.023 1 551 50 50 ASN N N 127.613 0.010 1 552 50 50 ASN ND2 N 111.919 0.022 1 553 51 51 GLY HA2 H 3.435 0.008 2 554 51 51 GLY HA3 H 4.280 0.008 2 555 51 51 GLY C C 172.227 0.001 1 556 51 51 GLY CA C 44.543 0.066 1 557 52 52 ALA H H 7.937 0.004 1 558 52 52 ALA HA H 4.443 0.006 1 559 52 52 ALA HB H 1.283 0.007 1 560 52 52 ALA C C 175.926 0.004 1 561 52 52 ALA CA C 52.056 0.025 1 562 52 52 ALA CB C 21.953 0.040 1 563 52 52 ALA N N 120.885 0.013 1 564 53 53 TYR H H 8.383 0.002 1 565 53 53 TYR HA H 4.557 0.015 1 566 53 53 TYR HB2 H 2.747 0.010 2 567 53 53 TYR HB3 H 3.011 0.005 2 568 53 53 TYR HD1 H 6.698 0.000 3 569 53 53 TYR HD2 H 6.698 0.000 3 570 53 53 TYR HE1 H 6.574 0.000 3 571 53 53 TYR HE2 H 6.574 0.000 3 572 53 53 TYR C C 174.739 0.000 1 573 53 53 TYR CA C 58.281 0.028 1 574 53 53 TYR CB C 39.210 0.060 1 575 53 53 TYR N N 121.173 0.034 1 576 54 54 TRP H H 8.396 0.003 1 577 54 54 TRP HA H 4.684 0.012 1 578 54 54 TRP HB2 H 2.961 0.004 2 579 54 54 TRP HB3 H 3.083 0.002 2 580 54 54 TRP HD1 H 7.421 0.003 1 581 54 54 TRP HE1 H 9.703 0.002 1 582 54 54 TRP CA C 56.550 0.049 1 583 54 54 TRP CB C 28.692 0.078 1 584 54 54 TRP CD1 C 127.327 0.045 1 585 54 54 TRP N N 127.870 0.018 1 586 54 54 TRP NE1 N 130.344 0.025 1 587 55 55 HIS H H 8.995 0.003 1 588 55 55 HIS HA H 3.984 0.005 1 589 55 55 HIS HB2 H 2.389 0.004 2 590 55 55 HIS HB3 H 2.889 0.004 2 591 55 55 HIS HD2 H 7.013 0.000 1 592 55 55 HIS C C 174.724 0.004 1 593 55 55 HIS CA C 55.858 0.059 1 594 55 55 HIS CB C 33.862 0.046 1 595 55 55 HIS N N 121.793 0.013 1 596 56 56 TYR H H 7.835 0.002 1 597 56 56 TYR HA H 4.702 0.008 1 598 56 56 TYR HB2 H 0.808 0.003 2 599 56 56 TYR HB3 H 2.176 0.008 2 600 56 56 TYR HD1 H 6.456 0.001 3 601 56 56 TYR HD2 H 6.456 0.001 3 602 56 56 TYR C C 172.950 0.008 1 603 56 56 TYR CA C 52.494 0.049 1 604 56 56 TYR CB C 36.962 0.064 1 605 56 56 TYR CD1 C 130.957 0.000 3 606 56 56 TYR CD2 C 130.957 0.000 3 607 56 56 TYR N N 121.308 0.026 1 608 57 57 TYR H H 8.498 0.003 1 609 57 57 TYR HA H 4.960 0.012 1 610 57 57 TYR HB2 H 1.653 0.004 2 611 57 57 TYR HB3 H 1.914 0.004 2 612 57 57 TYR HD1 H 5.999 0.004 3 613 57 57 TYR HD2 H 5.999 0.004 3 614 57 57 TYR HE1 H 6.476 0.000 3 615 57 57 TYR HE2 H 6.476 0.000 3 616 57 57 TYR C C 174.442 0.008 1 617 57 57 TYR CA C 56.961 0.030 1 618 57 57 TYR CB C 42.100 0.037 1 619 57 57 TYR CD1 C 132.613 0.076 3 620 57 57 TYR CD2 C 132.613 0.076 3 621 57 57 TYR N N 118.194 0.016 1 622 58 58 ALA H H 8.598 0.002 1 623 58 58 ALA HA H 4.675 0.013 1 624 58 58 ALA HB H 1.441 0.002 1 625 58 58 ALA C C 177.832 0.006 1 626 58 58 ALA CA C 50.252 0.039 1 627 58 58 ALA CB C 21.292 0.064 1 628 58 58 ALA N N 123.498 0.017 1 629 59 59 LEU H H 8.602 0.001 1 630 59 59 LEU HA H 5.253 0.008 1 631 59 59 LEU HB2 H 1.209 0.007 2 632 59 59 LEU HB3 H 1.448 0.006 2 633 59 59 LEU HD1 H -0.048 0.003 2 634 59 59 LEU HD2 H 0.468 0.002 2 635 59 59 LEU HG H 0.997 0.005 1 636 59 59 LEU C C 180.267 0.011 1 637 59 59 LEU CA C 52.977 0.029 1 638 59 59 LEU CB C 42.333 0.018 1 639 59 59 LEU CD1 C 22.380 0.052 2 640 59 59 LEU CD2 C 25.081 0.037 2 641 59 59 LEU CG C 27.359 0.028 1 642 59 59 LEU N N 122.210 0.028 1 643 60 60 SER H H 8.799 0.003 1 644 60 60 SER HA H 4.043 0.008 1 645 60 60 SER HB2 H 3.890 0.005 2 646 60 60 SER HB3 H 4.132 0.007 2 647 60 60 SER C C 174.259 0.000 1 648 60 60 SER CA C 61.234 0.035 1 649 60 60 SER CB C 62.858 0.076 1 650 60 60 SER N N 117.120 0.021 1 651 61 61 ASP H H 7.607 0.008 1 652 61 61 ASP HA H 4.405 0.003 1 653 61 61 ASP HB2 H 2.309 0.011 2 654 61 61 ASP HB3 H 2.438 0.010 2 655 61 61 ASP C C 175.377 0.032 1 656 61 61 ASP CA C 52.653 0.045 1 657 61 61 ASP CB C 40.270 0.065 1 658 61 61 ASP N N 118.983 0.044 1 659 62 62 GLY H H 7.432 0.003 1 660 62 62 GLY HA2 H 3.953 0.007 2 661 62 62 GLY HA3 H 4.413 0.007 2 662 62 62 GLY C C 175.777 0.000 1 663 62 62 GLY CA C 44.849 0.031 1 664 62 62 GLY N N 105.642 0.015 1 665 63 63 GLY H H 7.949 0.008 1 666 63 63 GLY HA2 H 3.699 0.006 2 667 63 63 GLY HA3 H 4.616 0.008 2 668 63 63 GLY C C 170.408 0.018 1 669 63 63 GLY CA C 44.769 0.033 1 670 63 63 GLY N N 104.981 0.033 1 671 64 64 PHE H H 8.738 0.002 1 672 64 64 PHE HA H 4.943 0.012 1 673 64 64 PHE HB2 H 1.617 0.006 2 674 64 64 PHE HB3 H 2.555 0.005 2 675 64 64 PHE C C 172.780 0.000 1 676 64 64 PHE CA C 56.684 0.049 1 677 64 64 PHE CB C 39.542 0.040 1 678 64 64 PHE N N 116.970 0.022 1 679 65 65 TYR H H 8.676 0.002 1 680 65 65 TYR HA H 4.268 0.007 1 681 65 65 TYR HB2 H 2.659 0.008 2 682 65 65 TYR HB3 H 3.467 0.005 2 683 65 65 TYR HD1 H 6.229 0.003 3 684 65 65 TYR HD2 H 6.229 0.003 3 685 65 65 TYR C C 171.343 0.015 1 686 65 65 TYR CA C 57.915 0.067 1 687 65 65 TYR CB C 39.663 0.052 1 688 65 65 TYR CD1 C 132.278 0.028 3 689 65 65 TYR CD2 C 132.278 0.028 3 690 65 65 TYR N N 109.125 0.019 1 691 66 66 MET H H 7.755 0.001 1 692 66 66 MET HA H 5.669 0.008 1 693 66 66 MET HB2 H 2.464 0.006 2 694 66 66 MET HB3 H 2.714 0.006 2 695 66 66 MET HE H 1.789 0.002 1 696 66 66 MET HG2 H 2.570 0.003 2 697 66 66 MET HG3 H 2.819 0.003 2 698 66 66 MET C C 173.717 0.015 1 699 66 66 MET CA C 54.143 0.063 1 700 66 66 MET CB C 39.146 0.033 1 701 66 66 MET CE C 16.130 0.020 1 702 66 66 MET CG C 30.795 0.068 1 703 66 66 MET N N 116.443 0.024 1 704 67 67 ALA H H 9.157 0.003 1 705 67 67 ALA HA H 5.105 0.012 1 706 67 67 ALA HB H 1.864 0.003 1 707 67 67 ALA C C 173.156 0.000 1 708 67 67 ALA CA C 50.002 0.019 1 709 67 67 ALA CB C 22.517 0.026 1 710 67 67 ALA N N 120.954 0.022 1 711 68 68 PRO HA H 3.563 0.005 1 712 68 68 PRO HB2 H 0.462 0.005 2 713 68 68 PRO HB3 H 1.131 0.004 2 714 68 68 PRO HD2 H 2.599 0.003 2 715 68 68 PRO HD3 H 3.616 0.005 2 716 68 68 PRO HG2 H 1.331 0.006 2 717 68 68 PRO HG3 H 1.777 0.003 2 718 68 68 PRO C C 176.401 0.015 1 719 68 68 PRO CA C 61.267 0.047 1 720 68 68 PRO CB C 31.275 0.031 1 721 68 68 PRO CD C 48.384 0.050 1 722 68 68 PRO CG C 25.974 0.054 1 723 69 69 ASP H H 9.118 0.003 1 724 69 69 ASP HA H 4.643 0.012 1 725 69 69 ASP HB2 H 1.671 0.004 2 726 69 69 ASP HB3 H 2.842 0.006 2 727 69 69 ASP C C 174.774 0.002 1 728 69 69 ASP CA C 52.954 0.069 1 729 69 69 ASP CB C 40.100 0.045 1 730 69 69 ASP N N 122.087 0.019 1 731 70 70 LEU H H 6.985 0.002 1 732 70 70 LEU HA H 4.648 0.010 1 733 70 70 LEU HB2 H 1.326 0.010 2 734 70 70 LEU HB3 H 1.543 0.005 2 735 70 70 LEU HD1 H 0.936 0.011 2 736 70 70 LEU HD2 H 1.058 0.004 2 737 70 70 LEU C C 175.447 0.007 1 738 70 70 LEU CA C 53.028 0.063 1 739 70 70 LEU CB C 46.270 0.031 1 740 70 70 LEU CD1 C 25.924 0.032 2 741 70 70 LEU CD2 C 23.891 0.007 2 742 70 70 LEU N N 123.731 0.014 1 743 71 71 ALA H H 8.497 0.004 1 744 71 71 ALA HA H 4.447 0.007 1 745 71 71 ALA HB H 1.394 0.004 1 746 71 71 ALA C C 178.136 0.002 1 747 71 71 ALA CA C 51.776 0.031 1 748 71 71 ALA CB C 20.217 0.054 1 749 71 71 ALA N N 125.392 0.016 1 750 72 72 GLY H H 8.476 0.003 1 751 72 72 GLY HA2 H 3.833 0.006 2 752 72 72 GLY HA3 H 4.030 0.007 2 753 72 72 GLY C C 173.855 0.013 1 754 72 72 GLY CA C 44.902 0.025 1 755 72 72 GLY N N 106.561 0.018 1 756 73 73 ARG H H 8.429 0.002 1 757 73 73 ARG HA H 4.462 0.007 1 758 73 73 ARG HB2 H 1.383 0.009 2 759 73 73 ARG HB3 H 1.644 0.009 2 760 73 73 ARG HD2 H 2.995 0.004 2 761 73 73 ARG HD3 H 3.066 0.003 2 762 73 73 ARG HE H 7.280 0.005 1 763 73 73 ARG HG2 H 1.413 0.006 2 764 73 73 ARG HG3 H 1.637 0.007 2 765 73 73 ARG C C 175.672 0.003 1 766 73 73 ARG CA C 54.987 0.065 1 767 73 73 ARG CB C 31.911 0.037 1 768 73 73 ARG CD C 42.715 0.007 1 769 73 73 ARG CG C 27.631 0.053 1 770 73 73 ARG N N 119.329 0.009 1 771 73 73 ARG NE N 84.132 0.004 1 772 74 74 LEU H H 9.282 0.003 1 773 74 74 LEU HA H 4.515 0.008 1 774 74 74 LEU HB2 H 1.564 0.006 2 775 74 74 LEU HB3 H 1.564 0.007 2 776 74 74 LEU HD1 H 0.760 0.012 1 777 74 74 LEU HD2 H 0.760 0.012 1 778 74 74 LEU HG H 1.621 0.004 1 779 74 74 LEU C C 175.647 0.027 1 780 74 74 LEU CA C 54.041 0.065 1 781 74 74 LEU CB C 43.417 0.023 1 782 74 74 LEU CD1 C 25.167 0.029 1 783 74 74 LEU CD2 C 25.167 0.029 1 784 74 74 LEU CG C 28.069 0.069 1 785 74 74 LEU N N 124.696 0.010 1 786 75 75 GLU H H 8.845 0.003 1 787 75 75 GLU HA H 4.468 0.005 1 788 75 75 GLU HB2 H 2.008 0.029 2 789 75 75 GLU HB3 H 2.070 0.003 2 790 75 75 GLU HG2 H 2.155 0.015 2 791 75 75 GLU HG3 H 2.162 0.016 2 792 75 75 GLU C C 175.465 0.022 1 793 75 75 GLU CA C 56.774 0.030 1 794 75 75 GLU CB C 29.367 0.079 1 795 75 75 GLU CG C 36.546 0.002 1 796 75 75 GLU N N 122.574 0.029 1 797 76 76 ILE H H 8.871 0.005 1 798 76 76 ILE HA H 5.237 0.006 1 799 76 76 ILE HB H 2.083 0.008 1 800 76 76 ILE HD1 H 0.741 0.005 1 801 76 76 ILE HG12 H 1.320 0.002 2 802 76 76 ILE HG13 H 1.685 0.005 2 803 76 76 ILE HG2 H 0.923 0.003 1 804 76 76 ILE C C 174.788 0.008 1 805 76 76 ILE CA C 56.906 0.043 1 806 76 76 ILE CB C 39.387 0.030 1 807 76 76 ILE CD1 C 11.947 0.021 1 808 76 76 ILE CG1 C 26.968 0.045 1 809 76 76 ILE CG2 C 17.908 0.036 1 810 76 76 ILE N N 127.601 0.015 1 811 77 77 GLU H H 8.965 0.003 1 812 77 77 GLU HA H 5.320 0.011 1 813 77 77 GLU HB2 H 1.974 0.005 2 814 77 77 GLU HB3 H 2.079 0.007 2 815 77 77 GLU HG2 H 2.126 0.008 2 816 77 77 GLU HG3 H 2.284 0.004 2 817 77 77 GLU C C 175.187 0.013 1 818 77 77 GLU CA C 54.908 0.029 1 819 77 77 GLU CB C 33.285 0.078 1 820 77 77 GLU CG C 36.366 0.003 1 821 77 77 GLU N N 125.215 0.022 1 822 78 78 VAL H H 9.014 0.007 1 823 78 78 VAL HA H 4.272 0.006 1 824 78 78 VAL HB H 2.948 0.004 1 825 78 78 VAL HG1 H 1.109 0.004 2 826 78 78 VAL HG2 H 1.141 0.003 2 827 78 78 VAL C C 176.348 0.016 1 828 78 78 VAL CA C 61.383 0.070 1 829 78 78 VAL CB C 32.054 0.076 1 830 78 78 VAL CG1 C 22.588 0.059 2 831 78 78 VAL CG2 C 20.146 0.015 2 832 78 78 VAL N N 125.272 0.024 1 833 79 79 ASN H H 8.986 0.003 1 834 79 79 ASN HA H 4.494 0.011 1 835 79 79 ASN HB2 H 2.764 0.013 2 836 79 79 ASN HB3 H 2.837 0.014 2 837 79 79 ASN HD21 H 7.022 0.002 1 838 79 79 ASN HD22 H 7.739 0.002 1 839 79 79 ASN C C 178.019 0.006 1 840 79 79 ASN CA C 56.627 0.055 1 841 79 79 ASN CB C 38.898 0.068 1 842 79 79 ASN CG C 176.238 0.014 1 843 79 79 ASN N N 125.368 0.013 1 844 79 79 ASN ND2 N 112.648 0.017 1 845 80 80 GLY H H 8.836 0.002 1 846 80 80 GLY HA2 H 3.848 0.007 2 847 80 80 GLY HA3 H 4.003 0.011 2 848 80 80 GLY C C 174.389 0.002 1 849 80 80 GLY CA C 46.967 0.021 1 850 80 80 GLY N N 106.183 0.010 1 851 81 81 ASN H H 7.174 0.001 1 852 81 81 ASN HA H 4.951 0.011 1 853 81 81 ASN HB2 H 2.751 0.007 2 854 81 81 ASN HB3 H 3.244 0.007 2 855 81 81 ASN HD21 H 6.454 0.001 1 856 81 81 ASN HD22 H 7.760 0.002 1 857 81 81 ASN C C 177.510 0.009 1 858 81 81 ASN CA C 52.024 0.043 1 859 81 81 ASN CB C 39.163 0.046 1 860 81 81 ASN N N 114.460 0.014 1 861 81 81 ASN ND2 N 110.703 0.020 1 862 82 82 GLY H H 7.966 0.002 1 863 82 82 GLY HA2 H 3.909 0.006 2 864 82 82 GLY HA3 H 4.156 0.006 2 865 82 82 GLY C C 174.372 0.013 1 866 82 82 GLY CA C 45.975 0.068 1 867 82 82 GLY N N 108.538 0.014 1 868 83 83 PHE H H 8.720 0.002 1 869 83 83 PHE HA H 4.265 0.007 1 870 83 83 PHE HB2 H 2.958 0.006 2 871 83 83 PHE HB3 H 3.162 0.005 2 872 83 83 PHE HD1 H 6.977 0.000 3 873 83 83 PHE HD2 H 6.977 0.000 3 874 83 83 PHE C C 174.789 0.028 1 875 83 83 PHE CA C 59.965 0.069 1 876 83 83 PHE CB C 39.803 0.031 1 877 83 83 PHE CD1 C 131.355 0.000 3 878 83 83 PHE CD2 C 131.355 0.000 3 879 83 83 PHE N N 123.137 0.017 1 880 84 84 ARG H H 7.199 0.002 1 881 84 84 ARG HA H 4.913 0.009 1 882 84 84 ARG HB2 H 1.608 0.004 2 883 84 84 ARG HB3 H 1.608 0.004 2 884 84 84 ARG HD2 H 3.110 0.004 1 885 84 84 ARG HD3 H 3.110 0.004 1 886 84 84 ARG HE H 7.211 0.002 1 887 84 84 ARG HG2 H 1.400 0.004 2 888 84 84 ARG HG3 H 1.526 0.003 2 889 84 84 ARG C C 174.716 0.012 1 890 84 84 ARG CA C 54.957 0.033 1 891 84 84 ARG CB C 32.867 0.051 1 892 84 84 ARG CD C 43.526 0.030 1 893 84 84 ARG CG C 28.115 0.006 1 894 84 84 ARG N N 128.014 0.017 1 895 84 84 ARG NE N 85.037 0.022 1 896 85 85 GLY H H 8.265 0.003 1 897 85 85 GLY HA2 H 3.609 0.007 2 898 85 85 GLY HA3 H 4.076 0.011 2 899 85 85 GLY C C 170.773 0.016 1 900 85 85 GLY CA C 45.248 0.033 1 901 85 85 GLY N N 111.656 0.012 1 902 86 86 GLU H H 8.275 0.007 1 903 86 86 GLU HA H 5.361 0.008 1 904 86 86 GLU HB2 H 1.668 0.003 2 905 86 86 GLU HB3 H 1.933 0.008 2 906 86 86 GLU HG2 H 1.953 0.003 2 907 86 86 GLU HG3 H 2.254 0.004 2 908 86 86 GLU C C 176.140 0.022 1 909 86 86 GLU CA C 54.878 0.045 1 910 86 86 GLU CB C 32.236 0.064 1 911 86 86 GLU CG C 36.804 0.031 1 912 86 86 GLU N N 118.692 0.031 1 913 87 87 LEU H H 8.903 0.003 1 914 87 87 LEU HA H 4.805 0.012 1 915 87 87 LEU HB2 H 1.418 0.007 2 916 87 87 LEU HB3 H 1.875 0.006 2 917 87 87 LEU HD1 H 0.661 0.002 2 918 87 87 LEU HD2 H 0.813 0.002 2 919 87 87 LEU HG H 1.622 0.006 1 920 87 87 LEU C C 176.433 0.015 1 921 87 87 LEU CA C 53.646 0.012 1 922 87 87 LEU CB C 47.124 0.031 1 923 87 87 LEU CD1 C 25.441 0.079 2 924 87 87 LEU CD2 C 24.747 0.043 2 925 87 87 LEU CG C 27.802 0.017 1 926 87 87 LEU N N 123.207 0.018 1 927 88 88 SER H H 10.036 0.003 1 928 88 88 SER HA H 4.392 0.007 1 929 88 88 SER HB2 H 4.208 0.018 2 930 88 88 SER HB3 H 4.217 0.005 2 931 88 88 SER C C 174.067 0.005 1 932 88 88 SER CA C 59.160 0.046 1 933 88 88 SER CB C 63.768 0.052 1 934 88 88 SER N N 117.448 0.011 1 935 89 89 ALA H H 8.920 0.003 1 936 89 89 ALA HA H 3.925 0.005 1 937 89 89 ALA HB H 1.725 0.008 1 938 89 89 ALA C C 179.226 0.005 1 939 89 89 ALA CA C 56.072 0.026 1 940 89 89 ALA CB C 19.068 0.047 1 941 89 89 ALA N N 122.832 0.028 1 942 90 90 ASP H H 8.042 0.005 1 943 90 90 ASP HA H 4.338 0.006 1 944 90 90 ASP HB2 H 2.647 0.004 2 945 90 90 ASP HB3 H 2.891 0.006 2 946 90 90 ASP C C 176.689 0.017 1 947 90 90 ASP CA C 58.407 0.044 1 948 90 90 ASP CB C 44.093 0.032 1 949 90 90 ASP N N 116.083 0.012 1 950 91 91 ALA H H 7.939 0.002 1 951 91 91 ALA HA H 3.434 0.005 1 952 91 91 ALA HB H 1.211 0.004 1 953 91 91 ALA C C 179.039 0.016 1 954 91 91 ALA CA C 54.491 0.051 1 955 91 91 ALA CB C 19.198 0.047 1 956 91 91 ALA N N 118.730 0.018 1 957 92 92 ALA H H 9.124 0.002 1 958 92 92 ALA HA H 3.712 0.007 1 959 92 92 ALA HB H 1.315 0.008 1 960 92 92 ALA C C 179.002 0.015 1 961 92 92 ALA CA C 55.188 0.046 1 962 92 92 ALA CB C 18.400 0.057 1 963 92 92 ALA N N 119.603 0.009 1 964 93 93 GLY H H 8.613 0.010 1 965 93 93 GLY HA2 H 4.114 0.006 2 966 93 93 GLY HA3 H 4.493 0.005 2 967 93 93 GLY C C 176.735 0.009 1 968 93 93 GLY CA C 48.020 0.059 1 969 93 93 GLY N N 106.122 0.026 1 970 94 94 ILE H H 7.860 0.001 1 971 94 94 ILE HA H 3.221 0.009 1 972 94 94 ILE HB H 1.748 0.006 1 973 94 94 ILE HD1 H 0.107 0.005 1 974 94 94 ILE HG12 H 0.367 0.018 2 975 94 94 ILE HG13 H 1.301 0.009 2 976 94 94 ILE HG2 H -0.580 0.003 1 977 94 94 ILE C C 176.972 0.007 1 978 94 94 ILE CA C 67.400 0.065 1 979 94 94 ILE CB C 37.187 0.041 1 980 94 94 ILE CD1 C 14.130 0.021 1 981 94 94 ILE CG1 C 29.104 0.037 1 982 94 94 ILE CG2 C 29.142 0.042 1 983 94 94 ILE N N 125.336 0.018 1 984 95 95 VAL H H 7.808 0.002 1 985 95 95 VAL HA H 3.006 0.003 1 986 95 95 VAL HB H 1.995 0.006 1 987 95 95 VAL HG1 H 0.484 0.002 2 988 95 95 VAL HG2 H 0.697 0.003 2 989 95 95 VAL C C 176.627 0.009 1 990 95 95 VAL CA C 67.643 0.042 1 991 95 95 VAL CB C 31.330 0.068 1 992 95 95 VAL CG1 C 22.826 0.053 2 993 95 95 VAL CG2 C 24.584 0.059 2 994 95 95 VAL N N 118.495 0.013 1 995 96 96 ALA H H 8.917 0.002 1 996 96 96 ALA HA H 3.935 0.008 1 997 96 96 ALA HB H 1.827 0.007 1 998 96 96 ALA C C 179.244 0.000 1 999 96 96 ALA CA C 56.456 0.080 1 1000 96 96 ALA CB C 18.240 0.033 1 1001 96 96 ALA N N 120.569 0.013 1 1002 97 97 THR H H 8.763 0.001 1 1003 97 97 THR HA H 4.284 0.006 1 1004 97 97 THR HB H 3.894 0.002 1 1005 97 97 THR HG2 H 0.838 0.003 1 1006 97 97 THR C C 176.511 0.010 1 1007 97 97 THR CA C 68.202 0.047 1 1008 97 97 THR CB C 68.492 0.026 1 1009 97 97 THR CG2 C 21.796 0.047 1 1010 97 97 THR N N 113.154 0.032 1 1011 98 98 LEU H H 8.427 0.002 1 1012 98 98 LEU HA H 3.803 0.006 1 1013 98 98 LEU HB2 H 0.979 0.005 2 1014 98 98 LEU HB3 H 1.849 0.004 2 1015 98 98 LEU HD1 H 0.134 0.003 2 1016 98 98 LEU HD2 H 0.237 0.002 2 1017 98 98 LEU HG H 1.501 0.004 1 1018 98 98 LEU C C 179.621 0.016 1 1019 98 98 LEU CA C 58.943 0.059 1 1020 98 98 LEU CB C 41.148 0.024 1 1021 98 98 LEU CD1 C 24.858 0.048 2 1022 98 98 LEU CD2 C 26.714 0.020 2 1023 98 98 LEU CG C 26.396 0.064 1 1024 98 98 LEU N N 122.938 0.030 1 1025 99 99 PHE H H 8.392 0.002 1 1026 99 99 PHE HA H 3.983 0.005 1 1027 99 99 PHE HB2 H 0.743 0.004 2 1028 99 99 PHE HB3 H 2.020 0.004 2 1029 99 99 PHE HD1 H 6.580 0.004 3 1030 99 99 PHE HD2 H 6.580 0.004 3 1031 99 99 PHE C C 179.642 0.016 1 1032 99 99 PHE CA C 59.980 0.048 1 1033 99 99 PHE CB C 36.159 0.027 1 1034 99 99 PHE CD1 C 130.492 0.042 3 1035 99 99 PHE CD2 C 130.492 0.042 3 1036 99 99 PHE N N 118.041 0.028 1 1037 100 100 ALA H H 8.270 0.001 1 1038 100 100 ALA HA H 4.062 0.005 1 1039 100 100 ALA HB H 1.630 0.003 1 1040 100 100 ALA C C 179.155 0.003 1 1041 100 100 ALA CA C 56.168 0.038 1 1042 100 100 ALA CB C 20.109 0.050 1 1043 100 100 ALA N N 122.532 0.023 1 1044 101 101 LEU H H 8.933 0.001 1 1045 101 101 LEU HA H 4.082 0.006 1 1046 101 101 LEU HB2 H 1.405 0.004 2 1047 101 101 LEU HB3 H 2.261 0.006 2 1048 101 101 LEU HD1 H 0.655 0.005 2 1049 101 101 LEU HD2 H 1.090 0.003 2 1050 101 101 LEU HG H 1.891 0.006 1 1051 101 101 LEU C C 179.289 0.008 1 1052 101 101 LEU CA C 58.370 0.039 1 1053 101 101 LEU CB C 44.127 0.031 1 1054 101 101 LEU CD1 C 25.806 0.050 2 1055 101 101 LEU CD2 C 23.890 0.007 2 1056 101 101 LEU CG C 27.360 0.014 1 1057 101 101 LEU N N 117.624 0.008 1 1058 102 102 GLY H H 8.658 0.002 1 1059 102 102 GLY HA2 H 3.279 0.004 2 1060 102 102 GLY HA3 H 3.711 0.006 2 1061 102 102 GLY C C 176.529 0.011 1 1062 102 102 GLY CA C 46.678 0.032 1 1063 102 102 GLY N N 105.080 0.023 1 1064 103 103 GLN H H 8.106 0.001 1 1065 103 103 GLN HA H 4.142 0.011 1 1066 103 103 GLN HB2 H 2.194 0.009 2 1067 103 103 GLN HB3 H 2.484 0.003 2 1068 103 103 GLN HE21 H 6.466 0.003 1 1069 103 103 GLN HE22 H 7.844 0.001 1 1070 103 103 GLN HG2 H 2.237 0.003 2 1071 103 103 GLN HG3 H 2.646 0.003 2 1072 103 103 GLN C C 178.325 0.003 1 1073 103 103 GLN CA C 59.172 0.061 1 1074 103 103 GLN CB C 27.496 0.047 1 1075 103 103 GLN CG C 33.074 0.049 1 1076 103 103 GLN N N 122.652 0.022 1 1077 103 103 GLN NE2 N 110.296 0.033 1 1078 104 104 LEU H H 8.737 0.002 1 1079 104 104 LEU HA H 3.965 0.004 1 1080 104 104 LEU HB2 H 1.668 0.009 2 1081 104 104 LEU HB3 H 1.823 0.007 2 1082 104 104 LEU HD1 H 0.903 0.002 1 1083 104 104 LEU HD2 H 0.903 0.002 1 1084 104 104 LEU HG H 1.644 0.003 1 1085 104 104 LEU C C 178.354 0.010 1 1086 104 104 LEU CA C 57.765 0.034 1 1087 104 104 LEU CB C 42.539 0.035 1 1088 104 104 LEU CD1 C 24.067 0.060 1 1089 104 104 LEU CD2 C 24.067 0.060 1 1090 104 104 LEU CG C 26.206 0.068 1 1091 104 104 LEU N N 120.456 0.020 1 1092 105 105 ALA H H 8.299 0.002 1 1093 105 105 ALA HA H 3.825 0.005 1 1094 105 105 ALA HB H 1.317 0.007 1 1095 105 105 ALA C C 179.207 0.004 1 1096 105 105 ALA CA C 55.223 0.035 1 1097 105 105 ALA CB C 17.840 0.060 1 1098 105 105 ALA N N 117.066 0.012 1 1099 106 106 ALA H H 7.208 0.002 1 1100 106 106 ALA HA H 4.176 0.007 1 1101 106 106 ALA HB H 1.520 0.010 1 1102 106 106 ALA C C 180.118 0.018 1 1103 106 106 ALA CA C 54.061 0.057 1 1104 106 106 ALA CB C 18.465 0.015 1 1105 106 106 ALA N N 117.122 0.035 1 1106 107 107 GLU H H 7.959 0.001 1 1107 107 107 GLU HA H 4.194 0.005 1 1108 107 107 GLU HB2 H 2.040 0.009 2 1109 107 107 GLU HB3 H 2.259 0.009 2 1110 107 107 GLU HG2 H 2.176 0.000 2 1111 107 107 GLU HG3 H 2.336 0.011 2 1112 107 107 GLU C C 178.426 0.012 1 1113 107 107 GLU CA C 58.247 0.041 1 1114 107 107 GLU CB C 30.344 0.062 1 1115 107 107 GLU CG C 36.717 0.018 1 1116 107 107 GLU N N 117.790 0.017 1 1117 108 108 ILE H H 7.452 0.002 1 1118 108 108 ILE HA H 4.565 0.006 1 1119 108 108 ILE HB H 2.104 0.006 1 1120 108 108 ILE HD1 H 0.767 0.004 1 1121 108 108 ILE HG12 H 1.338 0.008 2 1122 108 108 ILE HG13 H 1.451 0.011 2 1123 108 108 ILE HG2 H 0.963 0.002 1 1124 108 108 ILE C C 175.663 0.000 1 1125 108 108 ILE CA C 60.328 0.055 1 1126 108 108 ILE CB C 38.354 0.038 1 1127 108 108 ILE CD1 C 15.412 0.044 1 1128 108 108 ILE CG1 C 24.674 0.010 1 1129 108 108 ILE CG2 C 18.201 0.025 1 1130 108 108 ILE N N 113.257 0.014 1 1131 111 111 THR HA H 4.356 0.000 1 1132 111 111 THR C C 175.499 0.020 1 1133 111 111 THR CA C 62.372 0.000 1 1134 111 111 THR CB C 71.049 0.000 1 1135 112 112 ASP H H 8.490 0.002 1 1136 112 112 ASP HA H 4.481 0.006 1 1137 112 112 ASP HB2 H 2.732 0.024 2 1138 112 112 ASP HB3 H 2.735 0.016 2 1139 112 112 ASP C C 177.639 0.011 1 1140 112 112 ASP CA C 56.040 0.070 1 1141 112 112 ASP CB C 40.434 0.027 1 1142 112 112 ASP N N 121.187 0.023 1 1143 113 113 ALA H H 7.777 0.002 1 1144 113 113 ALA HA H 4.256 0.014 1 1145 113 113 ALA HB H 1.409 0.003 1 1146 113 113 ALA C C 178.670 0.012 1 1147 113 113 ALA CA C 53.428 0.040 1 1148 113 113 ALA CB C 19.112 0.073 1 1149 113 113 ALA N N 122.305 0.009 1 1150 114 114 ALA H H 7.951 0.003 1 1151 114 114 ALA HA H 3.949 0.005 1 1152 114 114 ALA HB H 1.528 0.004 1 1153 114 114 ALA C C 178.807 0.051 1 1154 114 114 ALA CA C 55.251 0.076 1 1155 114 114 ALA CB C 18.733 0.059 1 1156 114 114 ALA N N 120.880 0.033 1 1157 115 115 ASP H H 8.041 0.002 1 1158 115 115 ASP HA H 4.253 0.008 1 1159 115 115 ASP HB2 H 2.699 0.008 1 1160 115 115 ASP C C 178.045 0.006 1 1161 115 115 ASP CA C 57.657 0.079 1 1162 115 115 ASP CB C 40.184 0.058 1 1163 115 115 ASP N N 117.235 0.014 1 1164 116 116 ALA H H 7.859 0.002 1 1165 116 116 ALA HA H 4.205 0.014 1 1166 116 116 ALA HB H 1.448 0.005 1 1167 116 116 ALA C C 180.466 0.007 1 1168 116 116 ALA CA C 54.863 0.013 1 1169 116 116 ALA CB C 18.120 0.071 1 1170 116 116 ALA N N 121.011 0.014 1 1171 117 117 LEU H H 7.610 0.007 1 1172 117 117 LEU HA H 4.106 0.004 1 1173 117 117 LEU HB2 H 1.468 0.003 2 1174 117 117 LEU HB3 H 2.077 0.006 2 1175 117 117 LEU HD1 H 0.952 0.004 2 1176 117 117 LEU HD2 H 1.055 0.005 2 1177 117 117 LEU HG H 1.972 0.004 1 1178 117 117 LEU C C 179.364 0.002 1 1179 117 117 LEU CA C 57.871 0.078 1 1180 117 117 LEU CB C 41.936 0.050 1 1181 117 117 LEU CD1 C 26.757 0.000 2 1182 117 117 LEU CD2 C 23.157 0.054 2 1183 117 117 LEU CG C 26.773 0.022 1 1184 117 117 LEU N N 117.515 0.027 1 1185 118 118 ILE H H 8.344 0.003 1 1186 118 118 ILE HA H 3.572 0.005 1 1187 118 118 ILE HB H 1.964 0.004 1 1188 118 118 ILE HD1 H 0.679 0.003 1 1189 118 118 ILE HG12 H 1.040 0.005 2 1190 118 118 ILE HG13 H 1.528 0.003 2 1191 118 118 ILE HG2 H 0.838 0.003 1 1192 118 118 ILE C C 178.728 0.009 1 1193 118 118 ILE CA C 64.120 0.042 1 1194 118 118 ILE CB C 37.154 0.050 1 1195 118 118 ILE CD1 C 11.892 0.035 1 1196 118 118 ILE CG1 C 28.899 0.045 1 1197 118 118 ILE CG2 C 17.903 0.052 1 1198 118 118 ILE N N 121.973 0.022 1 1199 119 119 ASP H H 8.075 0.002 1 1200 119 119 ASP HA H 4.172 0.008 1 1201 119 119 ASP HB2 H 2.184 0.014 2 1202 119 119 ASP HB3 H 2.756 0.008 2 1203 119 119 ASP C C 178.042 0.019 1 1204 119 119 ASP CA C 57.394 0.048 1 1205 119 119 ASP CB C 39.432 0.039 1 1206 119 119 ASP N N 121.608 0.021 1 1207 120 120 ARG H H 7.739 0.002 1 1208 120 120 ARG HA H 4.065 0.006 1 1209 120 120 ARG HB2 H 2.081 0.007 2 1210 120 120 ARG HB3 H 2.451 0.005 2 1211 120 120 ARG HD2 H 3.306 0.003 2 1212 120 120 ARG HD3 H 3.546 0.003 2 1213 120 120 ARG HE H 7.490 0.002 1 1214 120 120 ARG C C 179.682 0.006 1 1215 120 120 ARG CA C 60.513 0.033 1 1216 120 120 ARG CB C 28.981 0.080 1 1217 120 120 ARG CD C 44.617 0.047 1 1218 120 120 ARG CG C 30.105 0.000 1 1219 120 120 ARG N N 117.047 0.024 1 1220 120 120 ARG NE N 85.941 0.022 1 1221 121 121 TYR H H 8.734 0.002 1 1222 121 121 TYR HA H 3.793 0.005 1 1223 121 121 TYR HB2 H 2.782 0.006 2 1224 121 121 TYR HB3 H 3.439 0.006 2 1225 121 121 TYR HD1 H 6.639 0.000 3 1226 121 121 TYR HD2 H 6.639 0.000 3 1227 121 121 TYR HE1 H 6.588 0.000 3 1228 121 121 TYR HE2 H 6.588 0.000 3 1229 121 121 TYR C C 176.274 0.020 1 1230 121 121 TYR CA C 62.004 0.054 1 1231 121 121 TYR CB C 37.796 0.062 1 1232 121 121 TYR N N 125.735 0.018 1 1233 122 122 HIS H H 8.263 0.004 1 1234 122 122 HIS HA H 4.189 0.007 1 1235 122 122 HIS HB2 H 3.183 0.005 2 1236 122 122 HIS HB3 H 3.279 0.013 2 1237 122 122 HIS HD2 H 7.158 0.004 1 1238 122 122 HIS C C 179.548 0.014 1 1239 122 122 HIS CA C 59.749 0.048 1 1240 122 122 HIS CB C 28.608 0.061 1 1241 122 122 HIS CD2 C 119.619 0.076 1 1242 122 122 HIS N N 118.606 0.016 1 1243 123 123 PHE H H 8.895 0.003 1 1244 123 123 PHE HA H 4.768 0.010 1 1245 123 123 PHE HB2 H 2.861 0.008 2 1246 123 123 PHE HB3 H 3.914 0.009 2 1247 123 123 PHE HD1 H 6.901 0.004 3 1248 123 123 PHE HD2 H 6.901 0.004 3 1249 123 123 PHE C C 179.928 0.021 1 1250 123 123 PHE CA C 58.099 0.047 1 1251 123 123 PHE CB C 38.010 0.059 1 1252 123 123 PHE CD1 C 130.620 0.021 3 1253 123 123 PHE CD2 C 130.620 0.021 3 1254 123 123 PHE N N 121.861 0.031 1 1255 124 124 LEU H H 8.039 0.002 1 1256 124 124 LEU HA H 4.114 0.004 1 1257 124 124 LEU HB2 H 1.480 0.004 2 1258 124 124 LEU HB3 H 1.798 0.012 2 1259 124 124 LEU HD1 H 0.801 0.004 2 1260 124 124 LEU HD2 H 0.894 0.003 2 1261 124 124 LEU HG H 1.165 0.006 1 1262 124 124 LEU C C 177.511 0.010 1 1263 124 124 LEU CA C 57.570 0.046 1 1264 124 124 LEU CB C 40.400 0.045 1 1265 124 124 LEU CD1 C 23.493 0.068 2 1266 124 124 LEU CD2 C 25.990 0.017 2 1267 124 124 LEU CG C 26.263 0.017 1 1268 124 124 LEU N N 121.797 0.015 1 1269 125 125 ARG H H 8.583 0.005 1 1270 125 125 ARG HA H 3.456 0.004 1 1271 125 125 ARG HB2 H 1.334 0.007 2 1272 125 125 ARG HB3 H 1.758 0.008 2 1273 125 125 ARG HD2 H 2.810 0.003 2 1274 125 125 ARG HD3 H 2.943 0.004 2 1275 125 125 ARG HE H 7.145 0.003 1 1276 125 125 ARG C C 180.150 0.013 1 1277 125 125 ARG CA C 60.386 0.042 1 1278 125 125 ARG CB C 29.730 0.053 1 1279 125 125 ARG CD C 43.298 0.035 1 1280 125 125 ARG N N 120.843 0.019 1 1281 125 125 ARG NE N 83.078 0.011 1 1282 126 126 GLY H H 8.428 0.002 1 1283 126 126 GLY HA2 H 3.868 0.014 2 1284 126 126 GLY HA3 H 4.014 0.008 2 1285 126 126 GLY C C 176.342 0.012 1 1286 126 126 GLY CA C 47.210 0.067 1 1287 126 126 GLY N N 108.474 0.020 1 1288 127 127 PHE H H 8.075 0.002 1 1289 127 127 PHE HA H 4.213 0.008 1 1290 127 127 PHE HB2 H 3.086 0.006 2 1291 127 127 PHE HB3 H 3.253 0.009 2 1292 127 127 PHE C C 178.229 0.007 1 1293 127 127 PHE CA C 60.818 0.038 1 1294 127 127 PHE CB C 40.058 0.048 1 1295 127 127 PHE N N 124.613 0.024 1 1296 128 128 ALA H H 8.515 0.002 1 1297 128 128 ALA HA H 3.534 0.004 1 1298 128 128 ALA HB H 1.305 0.010 1 1299 128 128 ALA C C 177.075 0.001 1 1300 128 128 ALA CA C 54.241 0.030 1 1301 128 128 ALA CB C 18.018 0.056 1 1302 128 128 ALA N N 120.706 0.017 1 1303 129 129 ALA H H 7.213 0.003 1 1304 129 129 ALA HA H 3.868 0.007 1 1305 129 129 ALA HB H 1.424 0.007 1 1306 129 129 ALA C C 178.355 0.005 1 1307 129 129 ALA CA C 54.637 0.073 1 1308 129 129 ALA CB C 17.882 0.063 1 1309 129 129 ALA N N 116.641 0.017 1 1310 130 130 GLY H H 7.261 0.002 1 1311 130 130 GLY HA2 H 3.549 0.007 2 1312 130 130 GLY HA3 H 4.196 0.007 2 1313 130 130 GLY C C 173.353 0.002 1 1314 130 130 GLY CA C 44.365 0.051 1 1315 130 130 GLY N N 103.315 0.017 1 1316 131 131 HIS H H 7.125 0.001 1 1317 131 131 HIS HA H 4.223 0.002 1 1318 131 131 HIS HB2 H 2.487 0.003 2 1319 131 131 HIS HB3 H 2.762 0.006 2 1320 131 131 HIS HD2 H 6.582 0.000 1 1321 131 131 HIS C C 175.379 0.000 1 1322 131 131 HIS CA C 55.900 0.062 1 1323 131 131 HIS CB C 32.941 0.028 1 1324 131 131 HIS N N 124.653 0.017 1 1325 132 132 PRO HA H 4.334 0.006 1 1326 132 132 PRO HB2 H 1.903 0.005 2 1327 132 132 PRO HB3 H 2.340 0.005 2 1328 132 132 PRO HD2 H 3.365 0.003 2 1329 132 132 PRO HD3 H 3.365 0.003 2 1330 132 132 PRO HG2 H 1.812 0.009 2 1331 132 132 PRO HG3 H 1.838 0.013 2 1332 132 132 PRO C C 179.186 0.011 1 1333 132 132 PRO CA C 65.691 0.068 1 1334 132 132 PRO CB C 32.068 0.056 1 1335 132 132 PRO CD C 50.260 0.025 1 1336 132 132 PRO CG C 27.793 0.004 1 1337 133 133 GLU H H 11.796 0.003 1 1338 133 133 GLU HA H 4.659 0.011 1 1339 133 133 GLU HB2 H 1.981 0.009 2 1340 133 133 GLU HB3 H 2.621 0.005 2 1341 133 133 GLU HG2 H 2.202 0.005 2 1342 133 133 GLU HG3 H 2.282 0.006 2 1343 133 133 GLU C C 175.273 0.011 1 1344 133 133 GLU CA C 55.361 0.044 1 1345 133 133 GLU CB C 29.279 0.056 1 1346 133 133 GLU CG C 38.129 0.047 1 1347 133 133 GLU N N 122.129 0.018 1 1348 134 134 ALA H H 7.979 0.001 1 1349 134 134 ALA HA H 3.767 0.006 1 1350 134 134 ALA HB H 1.483 0.004 1 1351 134 134 ALA C C 178.701 0.017 1 1352 134 134 ALA CA C 56.491 0.035 1 1353 134 134 ALA CB C 20.803 0.049 1 1354 134 134 ALA N N 122.867 0.015 1 1355 135 135 ALA H H 8.454 0.003 1 1356 135 135 ALA HA H 4.003 0.004 1 1357 135 135 ALA HB H 1.385 0.005 1 1358 135 135 ALA C C 180.380 0.005 1 1359 135 135 ALA CA C 55.357 0.056 1 1360 135 135 ALA CB C 17.542 0.072 1 1361 135 135 ALA N N 116.710 0.011 1 1362 136 136 ALA H H 7.615 0.002 1 1363 136 136 ALA HA H 4.108 0.005 1 1364 136 136 ALA HB H 1.546 0.006 1 1365 136 136 ALA C C 178.730 0.013 1 1366 136 136 ALA CA C 55.028 0.043 1 1367 136 136 ALA CB C 19.242 0.046 1 1368 136 136 ALA N N 121.324 0.013 1 1369 137 137 ILE H H 8.210 0.001 1 1370 137 137 ILE HA H 2.944 0.006 1 1371 137 137 ILE HB H 1.572 0.005 1 1372 137 137 ILE HD1 H 0.123 0.005 1 1373 137 137 ILE HG12 H 0.408 0.005 2 1374 137 137 ILE HG13 H 1.464 0.002 2 1375 137 137 ILE HG2 H 0.347 0.008 1 1376 137 137 ILE C C 177.493 0.013 1 1377 137 137 ILE CA C 65.888 0.025 1 1378 137 137 ILE CB C 38.113 0.045 1 1379 137 137 ILE CD1 C 13.276 0.037 1 1380 137 137 ILE CG1 C 28.623 0.035 1 1381 137 137 ILE CG2 C 16.054 0.054 1 1382 137 137 ILE N N 117.300 0.020 1 1383 138 138 TYR H H 8.607 0.001 1 1384 138 138 TYR HA H 3.872 0.006 1 1385 138 138 TYR HB2 H 2.790 0.006 2 1386 138 138 TYR HB3 H 2.997 0.009 2 1387 138 138 TYR HD1 H 7.082 0.000 3 1388 138 138 TYR HD2 H 7.082 0.000 3 1389 138 138 TYR C C 178.438 0.025 1 1390 138 138 TYR CA C 61.467 0.052 1 1391 138 138 TYR CB C 36.695 0.051 1 1392 138 138 TYR CD1 C 131.994 0.000 3 1393 138 138 TYR CD2 C 131.994 0.000 3 1394 138 138 TYR N N 115.303 0.010 1 1395 139 139 ARG H H 7.412 0.002 1 1396 139 139 ARG HA H 4.072 0.005 1 1397 139 139 ARG HB2 H 1.754 0.009 1 1398 139 139 ARG HB3 H 1.754 0.009 1 1399 139 139 ARG HD2 H 3.288 0.003 2 1400 139 139 ARG HD3 H 3.342 0.003 2 1401 139 139 ARG HE H 7.357 0.002 1 1402 139 139 ARG HG2 H 1.726 0.003 2 1403 139 139 ARG HG3 H 1.882 0.014 2 1404 139 139 ARG C C 178.191 0.006 1 1405 139 139 ARG CA C 58.361 0.065 1 1406 139 139 ARG CB C 30.032 0.052 1 1407 139 139 ARG CD C 43.389 0.040 1 1408 139 139 ARG CG C 28.110 0.033 1 1409 139 139 ARG N N 118.573 0.011 1 1410 139 139 ARG NE N 84.613 0.031 1 1411 140 140 ALA H H 7.516 0.002 1 1412 140 140 ALA HA H 3.553 0.007 1 1413 140 140 ALA HB H 0.812 0.006 1 1414 140 140 ALA C C 178.683 0.016 1 1415 140 140 ALA CA C 55.258 0.023 1 1416 140 140 ALA CB C 17.560 0.039 1 1417 140 140 ALA N N 121.348 0.016 1 1418 141 141 ILE H H 7.155 0.001 1 1419 141 141 ILE HA H 4.251 0.007 1 1420 141 141 ILE HB H 1.820 0.007 1 1421 141 141 ILE HD1 H 0.084 0.004 1 1422 141 141 ILE HG12 H 0.957 0.012 2 1423 141 141 ILE HG13 H 1.181 0.005 2 1424 141 141 ILE HG2 H 0.431 0.003 1 1425 141 141 ILE C C 175.492 0.007 1 1426 141 141 ILE CA C 61.381 0.057 1 1427 141 141 ILE CB C 37.935 0.045 1 1428 141 141 ILE CD1 C 13.547 0.045 1 1429 141 141 ILE CG1 C 24.830 0.045 1 1430 141 141 ILE CG2 C 16.971 0.048 1 1431 141 141 ILE N N 105.656 0.011 1 1432 142 142 ASP H H 7.032 0.002 1 1433 142 142 ASP HA H 4.347 0.006 1 1434 142 142 ASP HB2 H 2.577 0.008 2 1435 142 142 ASP HB3 H 2.678 0.008 2 1436 142 142 ASP C C 181.211 0.000 1 1437 142 142 ASP CA C 57.026 0.080 1 1438 142 142 ASP CB C 42.558 0.051 1 1439 142 142 ASP N N 128.323 0.030 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 3 THR H 3 THR N 0.497 $CCPNMR_Analysis ? ? . . DHN 5 GLU H 5 GLU N -0.263 $CCPNMR_Analysis ? ? . . DHN 8 VAL H 8 VAL N 1.308 $CCPNMR_Analysis ? ? . . DHN 9 THR H 9 THR N 1.721 $CCPNMR_Analysis ? ? . . DHN 10 ALA H 10 ALA N -1.726 $CCPNMR_Analysis ? ? . . DHN 12 LEU H 12 LEU N -2.199 $CCPNMR_Analysis ? ? . . DHN 13 VAL H 13 VAL N 4.950 $CCPNMR_Analysis ? ? . . DHN 14 ALA H 14 ALA N 2.471 $CCPNMR_Analysis ? ? . . DHN 16 ALA H 16 ALA N -1.615 $CCPNMR_Analysis ? ? . . DHN 17 GLN H 17 GLN N -2.045 $CCPNMR_Analysis ? ? . . DHN 18 ARG H 18 ARG N 3.383 $CCPNMR_Analysis ? ? . . DHN 19 LEU H 19 LEU N 4.549 $CCPNMR_Analysis ? ? . . DHN 20 ASP H 20 ASP N 0.221 $CCPNMR_Analysis ? ? . . DHN 21 PHE H 21 PHE N 2.064 $CCPNMR_Analysis ? ? . . DHN 22 LEU H 22 LEU N -0.400 $CCPNMR_Analysis ? ? . . DHN 24 THR H 24 THR N 2.992 $CCPNMR_Analysis ? ? . . DHN 25 TYR H 25 TYR N 1.521 $CCPNMR_Analysis ? ? . . DHN 26 PHE H 26 PHE N 0.189 $CCPNMR_Analysis ? ? . . DHN 27 GLY H 27 GLY N 3.115 $CCPNMR_Analysis ? ? . . DHN 29 ARG H 29 ARG N -2.143 $CCPNMR_Analysis ? ? . . DHN 30 LEU H 30 LEU N 0.713 $CCPNMR_Analysis ? ? . . DHN 31 MET H 31 MET N 3.636 $CCPNMR_Analysis ? ? . . DHN 32 MET H 32 MET N 0.724 $CCPNMR_Analysis ? ? . . DHN 33 ARG H 33 ARG N 2.987 $CCPNMR_Analysis ? ? . . DHN 34 GLY H 34 GLY N 2.482 $CCPNMR_Analysis ? ? . . DHN 35 GLU H 35 GLU N -0.986 $CCPNMR_Analysis ? ? . . DHN 36 ALA H 36 ALA N 0.226 $CCPNMR_Analysis ? ? . . DHN 37 LEU H 37 LEU N 3.520 $CCPNMR_Analysis ? ? . . DHN 38 VAL H 38 VAL N 0.895 $CCPNMR_Analysis ? ? . . DHN 39 TYR H 39 TYR N -0.641 $CCPNMR_Analysis ? ? . . DHN 41 TRP H 41 TRP N 4.178 $CCPNMR_Analysis ? ? . . DHN 42 MET H 42 MET N 0.848 $CCPNMR_Analysis ? ? . . DHN 43 ARG H 43 ARG N 0.087 $CCPNMR_Analysis ? ? . . DHN 45 LEU H 45 LEU N 2.525 $CCPNMR_Analysis ? ? . . DHN 46 CYS H 46 CYS N -3.049 $CCPNMR_Analysis ? ? . . DHN 47 GLU H 47 GLU N -4.401 $CCPNMR_Analysis ? ? . . DHN 48 ARG H 48 ARG N -7.054 $CCPNMR_Analysis ? ? . . DHN 49 TYR H 49 TYR N 2.436 $CCPNMR_Analysis ? ? . . DHN 50 ASN H 50 ASN N -0.090 $CCPNMR_Analysis ? ? . . DHN 52 ALA H 52 ALA N -0.572 $CCPNMR_Analysis ? ? . . DHN 53 TYR H 53 TYR N -0.781 $CCPNMR_Analysis ? ? . . DHN 54 TRP H 54 TRP N -5.292 $CCPNMR_Analysis ? ? . . DHN 55 HIS H 55 HIS N 1.459 $CCPNMR_Analysis ? ? . . DHN 56 TYR H 56 TYR N 3.818 $CCPNMR_Analysis ? ? . . DHN 57 TYR H 57 TYR N 3.539 $CCPNMR_Analysis ? ? . . DHN 58 ALA H 58 ALA N 2.532 $CCPNMR_Analysis ? ? . . DHN 62 GLY H 62 GLY N 3.292 $CCPNMR_Analysis ? ? . . DHN 65 TYR H 65 TYR N 3.677 $CCPNMR_Analysis ? ? . . DHN 66 MET H 66 MET N 4.086 $CCPNMR_Analysis ? ? . . DHN 67 ALA H 67 ALA N 2.781 $CCPNMR_Analysis ? ? . . DHN 69 ASP H 69 ASP N -6.820 $CCPNMR_Analysis ? ? . . DHN 70 LEU H 70 LEU N -2.258 $CCPNMR_Analysis ? ? . . DHN 71 ALA H 71 ALA N -4.377 $CCPNMR_Analysis ? ? . . DHN 72 GLY H 72 GLY N 0.982 $CCPNMR_Analysis ? ? . . DHN 73 ARG H 73 ARG N 2.285 $CCPNMR_Analysis ? ? . . DHN 74 LEU H 74 LEU N 0.398 $CCPNMR_Analysis ? ? . . DHN 75 GLU H 75 GLU N -3.918 $CCPNMR_Analysis ? ? . . DHN 77 GLU H 77 GLU N -5.228 $CCPNMR_Analysis ? ? . . DHN 78 VAL H 78 VAL N -5.742 $CCPNMR_Analysis ? ? . . DHN 79 ASN H 79 ASN N -3.751 $CCPNMR_Analysis ? ? . . DHN 80 GLY H 80 GLY N 1.698 $CCPNMR_Analysis ? ? . . DHN 81 ASN H 81 ASN N 1.873 $CCPNMR_Analysis ? ? . . DHN 82 GLY H 82 GLY N -6.593 $CCPNMR_Analysis ? ? . . DHN 83 PHE H 83 PHE N 0.529 $CCPNMR_Analysis ? ? . . DHN 84 ARG H 84 ARG N -7.438 $CCPNMR_Analysis ? ? . . DHN 85 GLY H 85 GLY N -6.801 $CCPNMR_Analysis ? ? . . DHN 87 LEU H 87 LEU N -5.485 $CCPNMR_Analysis ? ? . . DHN 88 SER H 88 SER N -4.274 $CCPNMR_Analysis ? ? . . DHN 89 ALA H 89 ALA N 2.679 $CCPNMR_Analysis ? ? . . DHN 90 ASP H 90 ASP N -0.089 $CCPNMR_Analysis ? ? . . DHN 91 ALA H 91 ALA N 2.006 $CCPNMR_Analysis ? ? . . DHN 92 ALA H 92 ALA N 2.719 $CCPNMR_Analysis ? ? . . DHN 93 GLY H 93 GLY N 1.090 $CCPNMR_Analysis ? ? . . DHN 94 ILE H 94 ILE N -0.815 $CCPNMR_Analysis ? ? . . DHN 96 ALA H 96 ALA N 2.354 $CCPNMR_Analysis ? ? . . DHN 97 THR H 97 THR N -1.480 $CCPNMR_Analysis ? ? . . DHN 98 LEU H 98 LEU N 0.159 $CCPNMR_Analysis ? ? . . DHN 99 PHE H 99 PHE N 2.149 $CCPNMR_Analysis ? ? . . DHN 100 ALA H 100 ALA N 1.663 $CCPNMR_Analysis ? ? . . DHN 101 LEU H 101 LEU N -1.341 $CCPNMR_Analysis ? ? . . DHN 102 GLY H 102 GLY N 1.034 $CCPNMR_Analysis ? ? . . DHN 103 GLN H 103 GLN N 2.542 $CCPNMR_Analysis ? ? . . DHN 104 LEU H 104 LEU N 0.368 $CCPNMR_Analysis ? ? . . DHN 105 ALA H 105 ALA N -1.424 $CCPNMR_Analysis ? ? . . DHN 106 ALA H 106 ALA N 2.328 $CCPNMR_Analysis ? ? . . DHN 107 GLU H 107 GLU N 2.201 $CCPNMR_Analysis ? ? . . DHN 112 ASP H 112 ASP N -5.100 $CCPNMR_Analysis ? ? . . DHN 113 ALA H 113 ALA N -3.328 $CCPNMR_Analysis ? ? . . DHN 115 ASP H 115 ASP N -1.365 $CCPNMR_Analysis ? ? . . DHN 116 ALA H 116 ALA N -5.390 $CCPNMR_Analysis ? ? . . DHN 117 LEU H 117 LEU N -1.525 $CCPNMR_Analysis ? ? . . DHN 120 ARG H 120 ARG N -5.282 $CCPNMR_Analysis ? ? . . DHN 121 TYR H 121 TYR N -0.700 $CCPNMR_Analysis ? ? . . DHN 124 LEU H 124 LEU N -4.063 $CCPNMR_Analysis ? ? . . DHN 125 ARG H 125 ARG N -2.010 $CCPNMR_Analysis ? ? . . DHN 126 GLY H 126 GLY N -1.828 $CCPNMR_Analysis ? ? . . DHN 127 PHE H 127 PHE N -5.569 $CCPNMR_Analysis ? ? . . DHN 129 ALA H 129 ALA N 1.515 $CCPNMR_Analysis ? ? . . DHN 130 GLY H 130 GLY N -5.087 $CCPNMR_Analysis ? ? . . DHN 131 HIS H 131 HIS N 2.131 $CCPNMR_Analysis ? ? . . DHN 133 GLU H 133 GLU N -0.641 $CCPNMR_Analysis ? ? . . DHN 134 ALA H 134 ALA N 1.958 $CCPNMR_Analysis ? ? . . DHN 135 ALA H 135 ALA N -0.311 $CCPNMR_Analysis ? ? . . DHN 136 ALA H 136 ALA N 3.060 $CCPNMR_Analysis ? ? . . DHN 137 ILE H 137 ILE N -0.483 $CCPNMR_Analysis ? ? . . DHN 138 TYR H 138 TYR N -3.145 $CCPNMR_Analysis ? ? . . DHN 139 ARG H 139 ARG N 1.808 $CCPNMR_Analysis ? ? . . DHN 140 ALA H 140 ALA N 2.346 $CCPNMR_Analysis ? ? . . DHN 141 ILE H 141 ILE N -2.967 $CCPNMR_Analysis ? ? . . DHN 142 ASP H 142 ASP N 0.990 $CCPNMR_Analysis ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800.014 _Text_data_format . _Text_data . save_