data_17586 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rv0020c_FHA Structure ; _BMRB_accession_number 17586 _BMRB_flat_file_name bmr17586.str _Entry_type original _Submission_date 2011-04-11 _Accession_date 2011-04-11 _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 Barthe Philippe P. . 2 Cohen-Gonsaud Martin M. . 3 Roumestand Christian C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 553 "13C chemical shifts" 287 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17585 'Rv0020c_Nter structure' stop_ _Original_release_date 2011-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insight into the Mycobacterium tuberculosis Rv0020c Protein and Its Interaction with the PknB Kinase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22000520 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roumestand Christian . . 2 Leiba Jade . . 3 Galophe Nathalie . . 4 Margeat Emmanuel . . 5 Padilla Andre . . 6 Bessin Yannick . . 7 Barthe Philippe . . 8 Molle Virginie . . 9 Cohen-Gonsaud Martin . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 19 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1525 _Page_last 1534 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rv0020c_FHA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv0020c_FHA $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 Rv0020c_FHA _Molecular_mass 10888.060 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GHGSAGTSVTLQLDDGSGRT YQLREGSNIIGRGQDAQFRL PDTGVSRRHLEIRWDGQVAL LADLNSTNGTTVNNAPVQEW QLADGDVIRLGHSEIIVRMH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 GLY 4 SER 5 ALA 6 GLY 7 THR 8 SER 9 VAL 10 THR 11 LEU 12 GLN 13 LEU 14 ASP 15 ASP 16 GLY 17 SER 18 GLY 19 ARG 20 THR 21 TYR 22 GLN 23 LEU 24 ARG 25 GLU 26 GLY 27 SER 28 ASN 29 ILE 30 ILE 31 GLY 32 ARG 33 GLY 34 GLN 35 ASP 36 ALA 37 GLN 38 PHE 39 ARG 40 LEU 41 PRO 42 ASP 43 THR 44 GLY 45 VAL 46 SER 47 ARG 48 ARG 49 HIS 50 LEU 51 GLU 52 ILE 53 ARG 54 TRP 55 ASP 56 GLY 57 GLN 58 VAL 59 ALA 60 LEU 61 LEU 62 ALA 63 ASP 64 LEU 65 ASN 66 SER 67 THR 68 ASN 69 GLY 70 THR 71 THR 72 VAL 73 ASN 74 ASN 75 ALA 76 PRO 77 VAL 78 GLN 79 GLU 80 TRP 81 GLN 82 LEU 83 ALA 84 ASP 85 GLY 86 ASP 87 VAL 88 ILE 89 ARG 90 LEU 91 GLY 92 HIS 93 SER 94 GLU 95 ILE 96 ILE 97 VAL 98 ARG 99 MET 100 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 2LC1 "Rv0020c_fha Structure" 100.00 100 100.00 100.00 3.89e-64 PDB 3OUN "Crystal Structure Of The Fhaa Fha Domain Complexed With The Intracellular Domain Of Rv3910" 98.00 157 98.98 100.00 5.92e-61 PDB 3PO8 "Structural And Functional Analysis Of Phosphothreonine-Dependent Fha Domain Interactions" 97.00 100 100.00 100.00 1.09e-61 PDB 3POA "Structural And Functional Analysis Of Phosphothreonine-Dependent Fha Domain Interactions" 97.00 100 100.00 100.00 1.09e-61 DBJ BAH24322 "hypothetical protein JTY_0020 [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 521 99.00 100.00 5.89e-61 DBJ BAL63843 "hypothetical protein ERDMAN_0025 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 521 99.00 100.00 6.02e-61 DBJ BAN29123 "hypothetical protein MAH_0049 [Mycobacterium avium subsp. hominissuis TH135]" 92.00 545 97.83 100.00 1.01e-54 DBJ BAQ03850 "hypothetical protein KURONO_0028 [Mycobacterium tuberculosis str. Kurono]" 100.00 527 99.00 100.00 6.60e-61 EMBL CAL70034 "Conserved hypothetical protein TB39.8 [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 521 99.00 100.00 5.89e-61 EMBL CCC25094 "putative uncharacterized protein [Mycobacterium africanum GM041182]" 100.00 521 99.00 100.00 5.36e-61 EMBL CCC42360 "conserved hypothetical protein TB39.8 [Mycobacterium canettii CIPT 140010059]" 100.00 521 99.00 100.00 5.77e-61 EMBL CCC62613 "conserved hypothetical protein TB39.8 [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 521 99.00 100.00 5.89e-61 EMBL CCE35563 "TB39.8 [Mycobacterium tuberculosis UT205]" 100.00 527 99.00 100.00 6.60e-61 GB AAK44245 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 100.00 521 99.00 100.00 6.02e-61 GB AAS02340 "hypothetical protein MAP_0023c [Mycobacterium avium subsp. paratuberculosis K-10]" 92.00 544 97.83 100.00 8.05e-55 GB ABK67403 "xyppx repeat family protein [Mycobacterium avium 104]" 92.00 545 97.83 100.00 9.16e-55 GB ABQ71740 "hypothetical protein MRA_0022 [Mycobacterium tuberculosis H37Ra]" 100.00 527 99.00 100.00 6.60e-61 GB ABR04363 "conserved hypothetical protein TB39.8 [Mycobacterium tuberculosis F11]" 100.00 527 99.00 100.00 6.60e-61 REF NP_214534 "FHA domain-containing protein FhaA [Mycobacterium tuberculosis H37Rv]" 100.00 527 99.00 100.00 6.60e-61 REF NP_853690 "hypothetical protein Mb0020c [Mycobacterium bovis AF2122/97]" 100.00 521 99.00 100.00 6.90e-61 REF WP_003400376 "MULTISPECIES: hypothetical protein [Mycobacterium tuberculosis complex]" 100.00 521 99.00 100.00 5.36e-61 REF WP_003872107 "hypothetical protein [Mycobacterium avium]" 92.00 511 97.83 100.00 8.23e-55 REF WP_003876793 "hypothetical protein [Mycobacterium avium]" 92.00 544 97.83 100.00 8.05e-55 SP P71590 "RecName: Full=FHA domain-containing protein FhaA" 100.00 527 99.00 100.00 6.60e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37rv rv0020c stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL21(DE3) pET15b-tev stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details Rv0020c_FHA loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM [U-15N] stop_ save_ save_13C-15N _Saveframe_category sample _Sample_type solution _Details Rv0020c_FHA loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Saveframe_category software _Name GIFA _Version 4.44 loop_ _Vendor _Address _Electronic_address Delsuc . . stop_ loop_ _Task processing 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 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version 1.2009.0721.18 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'angle prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $13C-15N 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' 100 1 mM pH 6.8 0.1 pH pressure 1 . atm temperature 293 0.1 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '3D 1H-15N NOESY' '3D HNCA' '3D HNCO' stop_ loop_ _Sample_label $15N $13C-15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv0020c_FHA _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 3.876 0.000 2 2 1 1 GLY HA3 H 3.839 0.000 2 3 1 1 GLY H H 8.162 0.000 1 4 1 1 GLY C C 174.050 0.000 1 5 1 1 GLY CA C 45.300 0.000 1 6 1 1 GLY N N 108.520 0.000 1 7 2 2 HIS H H 8.138 0.000 1 8 2 2 HIS HA H 4.497 0.000 1 9 2 2 HIS HB2 H 2.892 0.000 2 10 2 2 HIS HB3 H 3.044 0.000 2 11 2 2 HIS HD2 H 7.070 0.000 1 12 2 2 HIS HE1 H 7.751 0.000 1 13 2 2 HIS C C 176.630 0.000 1 14 2 2 HIS CA C 58.400 0.000 1 15 2 2 HIS CB C 38.920 0.000 1 16 2 2 HIS N N 120.360 0.000 1 17 3 3 GLY H H 8.381 0.000 1 18 3 3 GLY HA2 H 3.842 0.000 2 19 3 3 GLY HA3 H 3.929 0.000 2 20 3 3 GLY C C 174.190 0.000 1 21 3 3 GLY CA C 45.430 0.000 1 22 3 3 GLY N N 111.160 0.000 1 23 4 4 SER H H 8.162 0.000 1 24 4 4 SER HA H 4.429 0.000 1 25 4 4 SER HB2 H 3.839 0.000 2 26 4 4 SER HB3 H 3.871 0.000 2 27 4 4 SER C C 174.350 0.000 1 28 4 4 SER CA C 58.470 0.000 1 29 4 4 SER CB C 64.350 0.000 1 30 4 4 SER N N 115.850 0.000 1 31 5 5 ALA H H 8.420 0.000 1 32 5 5 ALA HA H 4.395 0.000 1 33 5 5 ALA HB H 1.412 0.000 . 34 5 5 ALA C C 178.020 0.000 1 35 5 5 ALA CA C 52.770 0.000 1 36 5 5 ALA CB C 19.700 0.000 1 37 5 5 ALA N N 125.930 0.000 1 38 6 6 GLY H H 8.326 0.000 1 39 6 6 GLY HA2 H 4.004 0.000 2 40 6 6 GLY HA3 H 4.032 0.000 2 41 6 6 GLY C C 173.970 0.000 1 42 6 6 GLY CA C 45.330 0.000 1 43 6 6 GLY N N 108.290 0.000 1 44 7 7 THR H H 8.334 0.000 1 45 7 7 THR HA H 4.597 0.000 1 46 7 7 THR HB H 4.242 0.000 1 47 7 7 THR HG2 H 1.287 0.000 . 48 7 7 THR C C 174.030 0.000 1 49 7 7 THR CA C 62.590 0.000 1 50 7 7 THR CB C 70.960 0.000 1 51 7 7 THR N N 116.430 0.000 1 52 8 8 SER H H 8.694 0.000 1 53 8 8 SER HA H 4.562 0.000 1 54 8 8 SER HB2 H 3.327 0.000 2 55 8 8 SER HB3 H 3.554 0.000 2 56 8 8 SER C C 172.130 0.000 1 57 8 8 SER CA C 57.500 0.000 1 58 8 8 SER CB C 65.640 0.000 1 59 8 8 SER N N 119.480 0.000 1 60 9 9 VAL H H 8.185 0.000 1 61 9 9 VAL HA H 4.508 0.000 1 62 9 9 VAL HB H 0.848 0.000 1 63 9 9 VAL HG1 H 0.401 0.000 . 64 9 9 VAL HG2 H -0.140 0.000 . 65 9 9 VAL C C 174.630 0.000 1 66 9 9 VAL CA C 61.190 0.000 1 67 9 9 VAL CB C 33.740 0.000 1 68 9 9 VAL N N 122.410 0.000 1 69 10 10 THR H H 9.139 0.000 1 70 10 10 THR HA H 4.703 0.000 1 71 10 10 THR HB H 3.813 0.000 1 72 10 10 THR HG2 H 0.968 0.000 . 73 10 10 THR C C 172.630 0.000 1 74 10 10 THR CA C 61.590 0.000 1 75 10 10 THR CB C 71.230 0.000 1 76 10 10 THR N N 122.470 0.000 1 77 11 11 LEU H H 9.351 0.000 1 78 11 11 LEU HA H 4.781 0.000 1 79 11 11 LEU HB2 H 1.649 0.000 2 80 11 11 LEU HB3 H 1.798 0.000 2 81 11 11 LEU HG H 1.280 0.000 1 82 11 11 LEU HD1 H 0.770 0.000 . 83 11 11 LEU HD2 H 0.656 0.000 . 84 11 11 LEU C C 175.260 0.000 1 85 11 11 LEU CA C 52.970 0.000 1 86 11 11 LEU CB C 41.990 0.000 1 87 11 11 LEU N N 124.580 0.000 1 88 12 12 GLN H H 9.218 0.000 1 89 12 12 GLN HA H 4.817 0.000 1 90 12 12 GLN HB2 H 1.980 0.000 2 91 12 12 GLN HB3 H 2.064 0.000 2 92 12 12 GLN HG2 H 2.132 0.000 2 93 12 12 GLN HG3 H 2.185 0.000 2 94 12 12 GLN HE21 H 6.808 0.000 2 95 12 12 GLN HE22 H 7.322 0.000 2 96 12 12 GLN C C 175.080 0.000 1 97 12 12 GLN CA C 54.350 0.000 1 98 12 12 GLN CB C 30.740 0.000 1 99 12 12 GLN N N 123.170 0.000 1 100 12 12 GLN NE2 N 111.160 0.000 1 101 13 13 LEU H H 8.302 0.000 1 102 13 13 LEU HA H 4.630 0.000 1 103 13 13 LEU HB2 H 1.603 0.000 2 104 13 13 LEU HB3 H 2.125 0.000 2 105 13 13 LEU HG H 1.390 0.000 1 106 13 13 LEU HD1 H 0.840 0.000 . 107 13 13 LEU HD2 H 0.727 0.000 . 108 13 13 LEU C C 176.360 0.000 1 109 13 13 LEU CA C 55.590 0.000 1 110 13 13 LEU CB C 43.630 0.000 1 111 13 13 LEU N N 127.920 0.000 1 112 14 14 ASP H H 9.249 0.000 1 113 14 14 ASP HA H 5.196 0.000 1 114 14 14 ASP HB2 H 2.216 0.000 2 115 14 14 ASP HB3 H 2.857 0.000 2 116 14 14 ASP C C 175.440 0.000 1 117 14 14 ASP CA C 53.710 0.000 1 118 14 14 ASP CB C 40.980 0.000 1 119 14 14 ASP N N 130.730 0.000 1 120 15 15 ASP H H 8.060 0.000 1 121 15 15 ASP HA H 4.808 0.000 1 122 15 15 ASP HB2 H 2.550 0.000 2 123 15 15 ASP HB3 H 3.126 0.000 2 124 15 15 ASP C C 177.410 0.000 1 125 15 15 ASP CA C 53.170 0.000 1 126 15 15 ASP CB C 42.060 0.000 1 127 15 15 ASP N N 119.540 0.000 1 128 16 16 GLY H H 8.772 0.000 1 129 16 16 GLY HA2 H 3.717 0.000 2 130 16 16 GLY HA3 H 4.393 0.000 2 131 16 16 GLY C C 175.280 0.000 1 132 16 16 GLY CA C 45.360 0.000 1 133 16 16 GLY N N 110.630 0.000 1 134 17 17 SER H H 8.623 0.000 1 135 17 17 SER HA H 4.268 0.000 1 136 17 17 SER HB2 H 3.943 0.000 2 137 17 17 SER HB3 H 4.015 0.000 2 138 17 17 SER C C 176.990 0.000 1 139 17 17 SER CA C 60.650 0.000 1 140 17 17 SER CB C 64.690 0.000 1 141 17 17 SER N N 117.250 0.000 1 142 18 18 GLY H H 9.233 0.000 1 143 18 18 GLY HA2 H 3.859 0.000 2 144 18 18 GLY HA3 H 4.143 0.000 2 145 18 18 GLY C C 174.650 0.000 1 146 18 18 GLY CA C 46.070 0.000 1 147 18 18 GLY N N 113.090 0.000 1 148 19 19 ARG H H 8.068 0.000 1 149 19 19 ARG HA H 4.347 0.000 1 150 19 19 ARG HB2 H 2.072 0.000 2 151 19 19 ARG HB3 H 1.902 0.000 2 152 19 19 ARG HG2 H 1.776 0.000 2 153 19 19 ARG HG3 H 1.820 0.000 2 154 19 19 ARG HD2 H 3.365 0.000 2 155 19 19 ARG HD3 H 3.405 0.000 2 156 19 19 ARG C C 176.340 0.000 1 157 19 19 ARG CA C 58.600 0.000 1 158 19 19 ARG CB C 32.170 0.000 1 159 19 19 ARG N N 120.770 0.000 1 160 20 20 THR H H 8.302 0.000 1 161 20 20 THR HA H 5.403 0.000 1 162 20 20 THR HB H 3.927 0.000 1 163 20 20 THR HG2 H 1.137 0.000 . 164 20 20 THR C C 173.320 0.000 1 165 20 20 THR CA C 59.510 0.000 1 166 20 20 THR CB C 73.760 0.000 1 167 20 20 THR N N 113.270 0.000 1 168 21 21 TYR H H 8.459 0.000 1 169 21 21 TYR HA H 4.342 0.000 1 170 21 21 TYR HB2 H 1.412 0.000 2 171 21 21 TYR HB3 H 1.671 0.000 2 172 21 21 TYR HD1 H 6.685 0.000 3 173 21 21 TYR HD2 H 6.685 0.000 3 174 21 21 TYR HE1 H 6.630 0.000 3 175 21 21 TYR HE2 H 6.630 0.000 3 176 21 21 TYR C C 172.910 0.000 1 177 21 21 TYR CA C 57.430 0.000 1 178 21 21 TYR CB C 41.100 0.000 1 179 21 21 TYR N N 121.300 0.000 1 180 22 22 GLN H H 7.849 0.000 1 181 22 22 GLN HA H 4.682 0.000 1 182 22 22 GLN HB2 H 1.603 0.000 2 183 22 22 GLN HB3 H 1.640 0.000 2 184 22 22 GLN HG2 H 2.095 0.000 2 185 22 22 GLN HG3 H 2.129 0.000 2 186 22 22 GLN HE21 H 6.779 0.000 2 187 22 22 GLN HE22 H 7.316 0.000 2 188 22 22 GLN C C 174.480 0.000 1 189 22 22 GLN CA C 53.980 0.000 1 190 22 22 GLN CB C 29.790 0.000 1 191 22 22 GLN N N 129.500 0.000 1 192 22 22 GLN NE2 N 111.800 0.000 1 193 23 23 LEU H H 7.856 0.000 1 194 23 23 LEU HA H 3.696 0.000 1 195 23 23 LEU HB2 H 0.892 0.000 2 196 23 23 LEU HB3 H 0.976 0.000 2 197 23 23 LEU HG H 1.280 0.000 1 198 23 23 LEU HD1 H 0.713 0.000 . 199 23 23 LEU HD2 H 0.410 0.000 . 200 23 23 LEU C C 177.330 0.000 1 201 23 23 LEU CA C 56.260 0.000 1 202 23 23 LEU CB C 40.900 0.000 1 203 23 23 LEU N N 120.010 0.000 1 204 24 24 ARG H H 8.662 0.000 1 205 24 24 ARG HA H 4.675 0.000 1 206 24 24 ARG HB2 H 1.889 0.000 2 207 24 24 ARG HB3 H 1.957 0.000 2 208 24 24 ARG HG2 H 1.674 0.000 2 209 24 24 ARG HG3 H 1.745 0.000 2 210 24 24 ARG HD2 H 3.222 0.000 2 211 24 24 ARG HD3 H 3.250 0.000 2 212 24 24 ARG C C 176.590 0.000 1 213 24 24 ARG CA C 53.910 0.000 1 214 24 24 ARG CB C 32.170 0.000 1 215 24 24 ARG N N 121.880 0.000 1 216 25 25 GLU H H 8.944 0.000 1 217 25 25 GLU HA H 4.281 0.000 1 218 25 25 GLU HB2 H 1.924 0.000 2 219 25 25 GLU HB3 H 1.981 0.000 2 220 25 25 GLU HG2 H 2.222 0.000 2 221 25 25 GLU HG3 H 2.256 0.000 2 222 25 25 GLU C C 177.230 0.000 1 223 25 25 GLU CA C 58.670 0.000 1 224 25 25 GLU CB C 29.580 0.000 1 225 25 25 GLU N N 121.940 0.000 1 226 26 26 GLY H H 9.405 0.000 1 227 26 26 GLY HA2 H 3.707 0.000 2 228 26 26 GLY HA3 H 4.474 0.000 2 229 26 26 GLY C C 173.510 0.000 1 230 26 26 GLY CA C 44.260 0.000 1 231 26 26 GLY N N 114.030 0.000 1 232 27 27 SER H H 8.670 0.000 1 233 27 27 SER HA H 4.312 0.000 1 234 27 27 SER HB2 H 3.703 0.000 2 235 27 27 SER HB3 H 3.854 0.000 2 236 27 27 SER C C 174.940 0.000 1 237 27 27 SER CA C 59.880 0.000 1 238 27 27 SER CB C 63.530 0.000 1 239 27 27 SER N N 117.020 0.000 1 240 28 28 ASN H H 8.029 0.000 1 241 28 28 ASN HA H 5.124 0.000 1 242 28 28 ASN HB2 H 2.154 0.000 2 243 28 28 ASN HB3 H 3.552 0.000 2 244 28 28 ASN HD21 H 7.645 0.000 2 245 28 28 ASN HD22 H 8.876 0.000 2 246 28 28 ASN C C 172.870 0.000 1 247 28 28 ASN CA C 52.840 0.000 1 248 28 28 ASN CB C 41.720 0.000 1 249 28 28 ASN N N 124.290 0.000 1 250 28 28 ASN ND2 N 118.000 0.000 1 251 29 29 ILE H H 9.742 0.000 1 252 29 29 ILE HA H 5.003 0.000 1 253 29 29 ILE HB H 2.207 0.000 1 254 29 29 ILE HG12 H 1.580 0.000 2 255 29 29 ILE HG13 H 1.531 0.000 2 256 29 29 ILE HG2 H 0.779 0.000 . 257 29 29 ILE HD1 H 0.741 0.000 . 258 29 29 ILE C C 175.650 0.000 1 259 29 29 ILE CA C 59.310 0.000 1 260 29 29 ILE CB C 37.490 0.000 1 261 29 29 ILE N N 125.750 0.000 1 262 30 30 ILE H H 9.053 0.000 1 263 30 30 ILE HA H 5.018 0.000 1 264 30 30 ILE HB H 1.780 0.000 1 265 30 30 ILE HG12 H 1.282 0.000 2 266 30 30 ILE HG13 H 1.535 0.000 2 267 30 30 ILE HG2 H 0.772 0.000 . 268 30 30 ILE HD1 H 0.723 0.000 . 269 30 30 ILE C C 175.810 0.000 1 270 30 30 ILE CA C 59.170 0.000 1 271 30 30 ILE CB C 39.260 0.000 1 272 30 30 ILE N N 129.090 0.000 1 273 31 31 GLY H H 7.966 0.000 1 274 31 31 GLY HA2 H 4.026 0.000 2 275 31 31 GLY HA3 H 4.320 0.000 2 276 31 31 GLY C C 170.600 0.000 1 277 31 31 GLY CA C 46.000 0.000 1 278 31 31 GLY N N 112.860 0.000 1 279 32 32 ARG H H 8.514 0.000 1 280 32 32 ARG HA H 5.098 0.000 1 281 32 32 ARG HB2 H 1.549 0.000 2 282 32 32 ARG HB3 H 1.789 0.000 2 283 32 32 ARG HG2 H 1.396 0.000 2 284 32 32 ARG HG3 H 1.483 0.000 2 285 32 32 ARG HD2 H 3.122 0.000 2 286 32 32 ARG HD3 H 3.446 0.000 2 287 32 32 ARG C C 177.850 0.000 1 288 32 32 ARG CA C 55.860 0.000 1 289 32 32 ARG CB C 32.310 0.000 1 290 32 32 ARG N N 120.770 0.000 1 291 33 33 GLY H H 9.038 0.000 1 292 33 33 GLY HA2 H 3.876 0.000 2 293 33 33 GLY HA3 H 4.191 0.000 2 294 33 33 GLY C C 173.900 0.000 1 295 33 33 GLY CA C 44.790 0.000 1 296 33 33 GLY N N 110.630 0.000 1 297 34 34 GLN H H 8.584 0.000 1 298 34 34 GLN HA H 4.804 0.000 1 299 34 34 GLN HB2 H 2.072 0.000 2 300 34 34 GLN HB3 H 2.103 0.000 2 301 34 34 GLN HG2 H 2.412 0.000 2 302 34 34 GLN HG3 H 2.437 0.000 2 303 34 34 GLN HE21 H 6.689 0.000 2 304 34 34 GLN HE22 H 7.367 0.000 2 305 34 34 GLN C C 176.150 0.000 1 306 34 34 GLN CA C 58.240 0.000 1 307 34 34 GLN CB C 28.970 0.000 1 308 34 34 GLN N N 117.840 0.000 1 309 34 34 GLN NE2 N 111.980 0.000 1 310 35 35 ASP H H 8.576 0.000 1 311 35 35 ASP HA H 4.536 0.000 1 312 35 35 ASP HB2 H 2.637 0.000 2 313 35 35 ASP HB3 H 2.658 0.000 2 314 35 35 ASP C C 175.660 0.000 1 315 35 35 ASP CA C 53.510 0.000 1 316 35 35 ASP CB C 40.290 0.000 1 317 35 35 ASP N N 115.380 0.000 1 318 36 36 ALA H H 7.238 0.000 1 319 36 36 ALA HA H 3.837 0.000 1 320 36 36 ALA HB H 1.127 0.000 . 321 36 36 ALA C C 177.270 0.000 1 322 36 36 ALA CA C 52.540 0.000 1 323 36 36 ALA CB C 18.880 0.000 1 324 36 36 ALA N N 122.350 0.000 1 325 37 37 GLN H H 8.115 0.000 1 326 37 37 GLN HA H 4.206 0.000 1 327 37 37 GLN HB2 H 2.072 0.000 2 328 37 37 GLN HB3 H 2.339 0.000 2 329 37 37 GLN HG2 H 2.549 0.000 2 330 37 37 GLN HG3 H 2.679 0.000 2 331 37 37 GLN HE21 H 6.789 0.000 2 332 37 37 GLN HE22 H 7.865 0.000 2 333 37 37 GLN C C 175.980 0.000 1 334 37 37 GLN CA C 59.810 0.000 1 335 37 37 GLN CB C 29.650 0.000 1 336 37 37 GLN N N 121.940 0.000 1 337 37 37 GLN NE2 N 114.790 0.000 1 338 38 38 PHE H H 7.278 0.000 1 339 38 38 PHE HA H 4.840 0.000 1 340 38 38 PHE HB2 H 2.672 0.000 2 341 38 38 PHE HB3 H 1.434 0.000 2 342 38 38 PHE HD1 H 6.976 0.000 3 343 38 38 PHE HD2 H 6.976 0.000 3 344 38 38 PHE HE1 H 6.832 0.000 3 345 38 38 PHE HE2 H 6.832 0.000 3 346 38 38 PHE C C 172.370 0.000 1 347 38 38 PHE CA C 53.740 0.000 1 348 38 38 PHE CB C 38.580 0.000 1 349 38 38 PHE N N 118.250 0.000 1 350 39 39 ARG H H 8.654 0.000 1 351 39 39 ARG HA H 4.986 0.000 1 352 39 39 ARG HB2 H 1.500 0.000 2 353 39 39 ARG HB3 H 1.680 0.000 2 354 39 39 ARG HG2 H 1.230 0.000 2 355 39 39 ARG HG3 H 1.230 0.000 2 356 39 39 ARG HD2 H 3.025 0.000 2 357 39 39 ARG HD3 H 3.025 0.000 2 358 39 39 ARG C C 175.900 0.000 1 359 39 39 ARG CA C 54.750 0.000 1 360 39 39 ARG CB C 31.770 0.000 1 361 39 39 ARG N N 126.630 0.000 1 362 40 40 LEU H H 8.201 0.000 1 363 40 40 LEU HA H 4.525 0.000 1 364 40 40 LEU HB2 H 1.178 0.000 2 365 40 40 LEU HB3 H 1.434 0.000 2 366 40 40 LEU HG H 1.302 0.000 1 367 40 40 LEU HD1 H 0.442 0.000 . 368 40 40 LEU HD2 H 0.310 0.000 . 369 40 40 LEU C C 175.380 0.000 1 370 40 40 LEU CA C 51.330 0.000 1 371 40 40 LEU CB C 43.560 0.000 1 372 40 40 LEU N N 127.680 0.000 1 373 41 41 PRO HA H 4.538 0.000 1 374 41 41 PRO HB2 H 2.135 0.000 2 375 41 41 PRO HB3 H 1.949 0.000 2 376 41 41 PRO HG2 H 2.013 0.000 2 377 41 41 PRO HG3 H 2.033 0.000 2 378 41 41 PRO HD2 H 3.418 0.000 2 379 41 41 PRO HD3 H 3.731 0.000 2 380 41 41 PRO C C 175.450 0.000 1 381 41 41 PRO CA C 62.260 0.000 1 382 41 41 PRO CB C 30.200 0.000 1 383 42 42 ASP H H 6.855 0.000 1 384 42 42 ASP HA H 4.531 0.000 1 385 42 42 ASP HB2 H 2.411 0.000 2 386 42 42 ASP HB3 H 2.473 0.000 2 387 42 42 ASP C C 176.910 0.000 1 388 42 42 ASP CA C 53.340 0.000 1 389 42 42 ASP CB C 42.940 0.000 1 390 42 42 ASP N N 122.060 0.000 1 391 43 43 THR H H 8.521 0.000 1 392 43 43 THR HA H 3.912 0.000 1 393 43 43 THR HB H 4.414 0.000 1 394 43 43 THR HG2 H 1.334 0.000 . 395 43 43 THR C C 175.930 0.000 1 396 43 43 THR CA C 64.400 0.000 1 397 43 43 THR CB C 69.050 0.000 1 398 43 43 THR N N 117.080 0.000 1 399 44 44 GLY H H 9.304 0.000 1 400 44 44 GLY HA2 H 3.544 0.000 2 401 44 44 GLY HA3 H 4.192 0.000 2 402 44 44 GLY C C 173.710 0.000 1 403 44 44 GLY CA C 45.300 0.000 1 404 44 44 GLY N N 109.870 0.000 1 405 45 45 VAL H H 7.544 0.000 1 406 45 45 VAL HA H 4.327 0.000 1 407 45 45 VAL HB H 2.284 0.000 1 408 45 45 VAL HG1 H 0.956 0.000 . 409 45 45 VAL HG2 H 0.625 0.000 . 410 45 45 VAL C C 176.390 0.000 1 411 45 45 VAL CA C 60.820 0.000 1 412 45 45 VAL CB C 32.650 0.000 1 413 45 45 VAL N N 122.530 0.000 1 414 46 46 SER H H 11.924 0.000 1 415 46 46 SER HA H 4.642 0.000 1 416 46 46 SER HB2 H 3.498 0.000 2 417 46 46 SER HB3 H 4.176 0.000 2 418 46 46 SER C C 175.060 0.000 1 419 46 46 SER CA C 61.690 0.000 1 420 46 46 SER CB C 64.620 0.000 1 421 46 46 SER N N 127.390 0.000 1 422 47 47 ARG H H 9.770 0.000 1 423 47 47 ARG HA H 4.802 0.000 1 424 47 47 ARG HB2 H 1.919 0.000 2 425 47 47 ARG HB3 H 1.946 0.000 2 426 47 47 ARG C C 178.040 0.000 1 427 47 47 ARG CA C 61.120 0.000 1 428 47 47 ARG CB C 29.650 0.000 1 429 47 47 ARG N N 125.860 0.000 1 430 48 48 ARG H H 8.334 0.000 1 431 48 48 ARG HA H 4.007 0.000 1 432 48 48 ARG HB2 H 1.727 0.000 2 433 48 48 ARG HB3 H 1.769 0.000 2 434 48 48 ARG HG2 H 1.375 0.000 2 435 48 48 ARG HG3 H 1.514 0.000 2 436 48 48 ARG HD2 H 3.133 0.000 2 437 48 48 ARG HD3 H 3.344 0.000 2 438 48 48 ARG C C 172.380 0.000 1 439 48 48 ARG CA C 55.960 0.000 1 440 48 48 ARG CB C 31.360 0.000 1 441 48 48 ARG N N 117.660 0.000 1 442 49 49 HIS H H 8.130 0.000 1 443 49 49 HIS HA H 4.188 0.000 1 444 49 49 HIS HB2 H 3.114 0.000 2 445 49 49 HIS HB3 H 3.176 0.000 2 446 49 49 HIS HD2 H 6.702 0.000 1 447 49 49 HIS HE1 H 7.886 0.000 1 448 49 49 HIS HE2 H 10.580 0.000 1 449 49 49 HIS C C 174.470 0.000 1 450 49 49 HIS CA C 59.610 0.000 1 451 49 49 HIS CB C 35.170 0.000 1 452 49 49 HIS N N 124.520 0.000 1 453 49 49 HIS NE2 N 170.160 0.000 1 454 50 50 LEU H H 8.381 0.000 1 455 50 50 LEU HA H 5.328 0.000 1 456 50 50 LEU HB2 H 1.704 0.000 2 457 50 50 LEU HB3 H 1.801 0.000 2 458 50 50 LEU HG H 1.673 0.000 1 459 50 50 LEU HD1 H 1.060 0.000 . 460 50 50 LEU HD2 H 0.869 0.000 . 461 50 50 LEU C C 174.320 0.000 1 462 50 50 LEU CA C 53.380 0.000 1 463 50 50 LEU CB C 46.690 0.000 1 464 50 50 LEU N N 111.630 0.000 1 465 51 51 GLU H H 9.155 0.000 1 466 51 51 GLU HA H 5.290 0.000 1 467 51 51 GLU HB2 H 1.934 0.000 2 468 51 51 GLU HB3 H 2.067 0.000 2 469 51 51 GLU HG2 H 2.180 0.000 2 470 51 51 GLU HG3 H 2.230 0.000 2 471 51 51 GLU C C 175.810 0.000 1 472 51 51 GLU CA C 54.280 0.000 1 473 51 51 GLU CB C 34.630 0.000 1 474 51 51 GLU N N 121.710 0.000 1 475 52 52 ILE H H 9.499 0.000 1 476 52 52 ILE HA H 5.305 0.000 1 477 52 52 ILE HB H 1.665 0.000 1 478 52 52 ILE HG12 H 1.491 0.000 2 479 52 52 ILE HG13 H 1.805 0.000 2 480 52 52 ILE HG2 H 0.780 0.000 . 481 52 52 ILE HD1 H 0.865 0.000 . 482 52 52 ILE C C 176.700 0.000 1 483 52 52 ILE CA C 60.180 0.000 1 484 52 52 ILE CB C 40.700 0.000 1 485 52 52 ILE N N 125.110 0.000 1 486 53 53 ARG H H 9.585 0.000 1 487 53 53 ARG HA H 5.255 0.000 1 488 53 53 ARG HB2 H 1.840 0.000 2 489 53 53 ARG HB3 H 1.907 0.000 2 490 53 53 ARG HG2 H 1.492 0.000 2 491 53 53 ARG HG3 H 1.671 0.000 2 492 53 53 ARG HD2 H 3.165 0.000 2 493 53 53 ARG HD3 H 3.225 0.000 2 494 53 53 ARG HE H 7.260 0.000 1 495 53 53 ARG C C 175.370 0.000 1 496 53 53 ARG CA C 55.350 0.000 1 497 53 53 ARG CB C 31.830 0.000 1 498 53 53 ARG N N 131.670 0.000 1 499 53 53 ARG NE N 84.030 0.000 1 500 54 54 TRP H H 8.819 0.000 1 501 54 54 TRP HA H 5.916 0.000 1 502 54 54 TRP HB2 H 3.597 0.000 2 503 54 54 TRP HB3 H 2.882 0.000 2 504 54 54 TRP HD1 H 6.628 0.000 1 505 54 54 TRP HE1 H 10.510 0.000 1 506 54 54 TRP HE3 H 7.424 0.000 1 507 54 54 TRP HZ2 H 7.345 0.000 1 508 54 54 TRP HZ3 H 6.660 0.000 1 509 54 54 TRP HH2 H 6.834 0.000 1 510 54 54 TRP C C 175.120 0.000 1 511 54 54 TRP CA C 55.120 0.000 1 512 54 54 TRP CB C 33.880 0.000 1 513 54 54 TRP N N 125.870 0.000 1 514 54 54 TRP NE1 N 130.140 0.000 1 515 55 55 ASP H H 7.497 0.000 1 516 55 55 ASP HA H 4.752 0.000 1 517 55 55 ASP HB2 H 2.453 0.000 2 518 55 55 ASP HB3 H 2.994 0.000 2 519 55 55 ASP C C 176.430 0.000 1 520 55 55 ASP CA C 52.070 0.000 1 521 55 55 ASP CB C 41.580 0.000 1 522 55 55 ASP N N 126.100 0.000 1 523 56 56 GLY HA2 H 3.962 0.000 2 524 56 56 GLY HA3 H 2.581 0.000 2 525 56 56 GLY C C 172.460 0.000 1 526 56 56 GLY CA C 45.230 0.000 1 527 57 57 GLN H H 7.880 0.000 1 528 57 57 GLN HA H 4.256 0.000 1 529 57 57 GLN HB2 H 1.847 0.000 2 530 57 57 GLN HB3 H 1.952 0.000 2 531 57 57 GLN HG2 H 2.059 0.000 2 532 57 57 GLN HG3 H 2.102 0.000 2 533 57 57 GLN C C 174.850 0.000 1 534 57 57 GLN CA C 57.470 0.000 1 535 57 57 GLN CB C 32.310 0.000 1 536 57 57 GLN N N 118.310 0.000 1 537 58 58 VAL H H 9.562 0.000 1 538 58 58 VAL HA H 4.322 0.000 1 539 58 58 VAL HB H 1.928 0.000 1 540 58 58 VAL HG1 H 0.849 0.000 . 541 58 58 VAL HG2 H 0.830 0.000 . 542 58 58 VAL C C 173.880 0.000 1 543 58 58 VAL CA C 61.420 0.000 1 544 58 58 VAL CB C 35.580 0.000 1 545 58 58 VAL N N 122.290 0.000 1 546 59 59 ALA H H 9.773 0.000 1 547 59 59 ALA HA H 5.632 0.000 1 548 59 59 ALA HB H 1.263 0.000 . 549 59 59 ALA C C 174.410 0.000 1 550 59 59 ALA CA C 49.960 0.000 1 551 59 59 ALA CB C 20.310 0.000 1 552 59 59 ALA N N 131.380 0.000 1 553 60 60 LEU H H 8.780 0.000 1 554 60 60 LEU HA H 4.895 0.000 1 555 60 60 LEU HB2 H 1.552 0.000 2 556 60 60 LEU HB3 H 1.822 0.000 2 557 60 60 LEU HG H 1.525 0.000 1 558 60 60 LEU HD1 H 0.874 0.000 . 559 60 60 LEU HD2 H 0.851 0.000 . 560 60 60 LEU C C 175.100 0.000 1 561 60 60 LEU CA C 53.710 0.000 1 562 60 60 LEU CB C 44.440 0.000 1 563 60 60 LEU N N 125.220 0.000 1 564 61 61 LEU H H 9.570 0.000 1 565 61 61 LEU HA H 5.165 0.000 1 566 61 61 LEU HB2 H 1.662 0.000 2 567 61 61 LEU HB3 H 2.139 0.000 2 568 61 61 LEU HG H 1.402 0.000 1 569 61 61 LEU HD1 H 0.866 0.000 . 570 61 61 LEU HD2 H 0.738 0.000 . 571 61 61 LEU C C 174.970 0.000 1 572 61 61 LEU CA C 54.950 0.000 1 573 61 61 LEU CB C 44.920 0.000 1 574 61 61 LEU N N 129.970 0.000 1 575 62 62 ALA H H 9.491 0.000 1 576 62 62 ALA HA H 5.389 0.000 1 577 62 62 ALA HB H 1.480 0.000 . 578 62 62 ALA C C 176.470 0.000 1 579 62 62 ALA CA C 51.770 0.000 1 580 62 62 ALA CB C 22.020 0.000 1 581 62 62 ALA N N 128.270 0.000 1 582 63 63 ASP H H 8.553 0.000 1 583 63 63 ASP HA H 4.740 0.000 1 584 63 63 ASP HB2 H 2.433 0.000 2 585 63 63 ASP HB3 H 2.908 0.000 2 586 63 63 ASP C C 176.900 0.000 1 587 63 63 ASP CA C 55.290 0.000 1 588 63 63 ASP CB C 44.310 0.000 1 589 63 63 ASP N N 123.700 0.000 1 590 64 64 LEU H H 8.490 0.000 1 591 64 64 LEU HA H 4.601 0.000 1 592 64 64 LEU HB2 H 1.355 0.000 2 593 64 64 LEU HB3 H 1.505 0.000 2 594 64 64 LEU HG H 1.081 0.000 1 595 64 64 LEU HD1 H 0.750 0.000 . 596 64 64 LEU HD2 H 0.633 0.000 . 597 64 64 LEU C C 176.070 0.000 1 598 64 64 LEU CA C 53.210 0.000 1 599 64 64 LEU CB C 38.580 0.000 1 600 64 64 LEU N N 130.090 0.000 1 601 65 65 ASN H H 7.958 0.000 1 602 65 65 ASN HA H 4.327 0.000 1 603 65 65 ASN HB2 H 2.761 0.000 2 604 65 65 ASN HB3 H 2.980 0.000 2 605 65 65 ASN HD21 H 6.837 0.000 2 606 65 65 ASN HD22 H 7.568 0.000 2 607 65 65 ASN C C 175.630 0.000 1 608 65 65 ASN CA C 54.080 0.000 1 609 65 65 ASN CB C 37.420 0.000 1 610 65 65 ASN N N 119.190 0.000 1 611 65 65 ASN ND2 N 112.550 0.000 1 612 66 66 SER H H 8.772 0.000 1 613 66 66 SER HA H 3.942 0.000 1 614 66 66 SER HB2 H 3.072 0.000 2 615 66 66 SER HB3 H 3.280 0.000 2 616 66 66 SER C C 176.090 0.000 1 617 66 66 SER CA C 59.110 0.000 1 618 66 66 SER CB C 61.760 0.000 1 619 66 66 SER N N 116.840 0.000 1 620 67 67 THR H H 7.567 0.000 1 621 67 67 THR HA H 4.068 0.000 1 622 67 67 THR HB H 3.868 0.000 1 623 67 67 THR HG2 H 1.180 0.000 . 624 67 67 THR C C 176.440 0.000 1 625 67 67 THR CA C 67.120 0.000 1 626 67 67 THR CB C 68.510 0.000 1 627 67 67 THR N N 117.200 0.000 1 628 68 68 ASN H H 8.873 0.000 1 629 68 68 ASN HA H 4.975 0.000 1 630 68 68 ASN HB2 H 2.887 0.000 2 631 68 68 ASN HB3 H 3.094 0.000 2 632 68 68 ASN HD21 H 7.122 0.000 2 633 68 68 ASN HD22 H 8.069 0.000 2 634 68 68 ASN C C 176.300 0.000 1 635 68 68 ASN CA C 53.610 0.000 1 636 68 68 ASN CB C 40.700 0.000 1 637 68 68 ASN N N 114.500 0.000 1 638 68 68 ASN ND2 N 115.140 0.000 1 639 69 69 GLY H H 7.731 0.000 1 640 69 69 GLY HA2 H 3.857 0.000 2 641 69 69 GLY HA3 H 4.242 0.000 2 642 69 69 GLY C C 173.660 0.000 1 643 69 69 GLY CA C 45.060 0.000 1 644 69 69 GLY N N 111.100 0.000 1 645 70 70 THR H H 8.881 0.000 1 646 70 70 THR HA H 4.790 0.000 1 647 70 70 THR HB H 3.705 0.000 1 648 70 70 THR HG1 H 7.103 0.000 1 649 70 70 THR HG2 H 1.032 0.000 . 650 70 70 THR C C 174.010 0.000 1 651 70 70 THR CA C 63.900 0.000 1 652 70 70 THR CB C 71.850 0.000 1 653 70 70 THR N N 118.480 0.000 1 654 71 71 THR H H 8.373 0.000 1 655 71 71 THR HA H 5.181 0.000 1 656 71 71 THR HB H 3.568 0.000 1 657 71 71 THR HG2 H 0.888 0.000 . 658 71 71 THR C C 174.120 0.000 1 659 71 71 THR CA C 58.740 0.000 1 660 71 71 THR CB C 72.730 0.000 1 661 71 71 THR N N 114.730 0.000 1 662 72 72 VAL H H 8.490 0.000 1 663 72 72 VAL HA H 4.567 0.000 1 664 72 72 VAL HB H 0.231 0.000 1 665 72 72 VAL HG1 H 0.578 0.000 . 666 72 72 VAL HG2 H 0.483 0.000 . 667 72 72 VAL C C 176.350 0.000 1 668 72 72 VAL CA C 61.380 0.000 1 669 72 72 VAL CB C 33.130 0.000 1 670 72 72 VAL N N 119.830 0.000 1 671 73 73 ASN H H 9.648 0.000 1 672 73 73 ASN HA H 4.360 0.000 1 673 73 73 ASN HB2 H 2.871 0.000 2 674 73 73 ASN HB3 H 2.963 0.000 2 675 73 73 ASN HD21 H 7.648 0.000 2 676 73 73 ASN HD22 H 7.758 0.000 2 677 73 73 ASN C C 175.040 0.000 1 678 73 73 ASN CA C 54.750 0.000 1 679 73 73 ASN CB C 36.540 0.000 1 680 73 73 ASN N N 128.740 0.000 1 681 73 73 ASN ND2 N 116.900 0.000 1 682 74 74 ASN H H 8.967 0.000 1 683 74 74 ASN HA H 4.007 0.000 1 684 74 74 ASN HB2 H 3.005 0.000 2 685 74 74 ASN HB3 H 3.056 0.000 2 686 74 74 ASN HD21 H 6.873 0.000 2 687 74 74 ASN HD22 H 7.539 0.000 2 688 74 74 ASN C C 173.220 0.000 1 689 74 74 ASN CA C 55.050 0.000 1 690 74 74 ASN CB C 38.040 0.000 1 691 74 74 ASN N N 107.120 0.000 1 692 74 74 ASN ND2 N 113.590 0.000 1 693 75 75 ALA H H 7.786 0.000 1 694 75 75 ALA HA H 4.992 0.000 1 695 75 75 ALA HB H 1.276 0.000 . 696 75 75 ALA C C 174.160 0.000 1 697 75 75 ALA CA C 49.320 0.000 1 698 75 75 ALA CB C 19.900 0.000 1 699 75 75 ALA N N 124.870 0.000 1 700 76 76 PRO HA H 4.617 0.000 1 701 76 76 PRO HB2 H 1.920 0.000 2 702 76 76 PRO HB3 H 2.327 0.000 2 703 76 76 PRO HG2 H 1.989 0.000 2 704 76 76 PRO HG3 H 2.181 0.000 2 705 76 76 PRO HD2 H 3.742 0.000 2 706 76 76 PRO HD3 H 3.852 0.000 2 707 76 76 PRO C C 177.350 0.000 1 708 76 76 PRO CA C 63.330 0.000 1 709 76 76 PRO CB C 32.240 0.000 1 710 77 77 VAL H H 8.013 0.000 1 711 77 77 VAL HA H 4.832 0.000 1 712 77 77 VAL HB H 2.100 0.000 1 713 77 77 VAL HG1 H 0.731 0.000 . 714 77 77 VAL HG2 H 0.504 0.000 . 715 77 77 VAL C C 174.370 0.000 1 716 77 77 VAL CA C 59.580 0.000 1 717 77 77 VAL CB C 36.400 0.000 1 718 77 77 VAL N N 114.850 0.000 1 719 78 78 GLN H H 8.756 0.000 1 720 78 78 GLN HA H 4.617 0.000 1 721 78 78 GLN HB2 H 2.117 0.000 2 722 78 78 GLN HB3 H 2.174 0.000 2 723 78 78 GLN HG2 H 2.337 0.000 2 724 78 78 GLN HG3 H 2.513 0.000 2 725 78 78 GLN HE21 H 6.980 0.000 2 726 78 78 GLN HE22 H 7.674 0.000 2 727 78 78 GLN C C 175.540 0.000 1 728 78 78 GLN CA C 57.630 0.000 1 729 78 78 GLN CB C 30.200 0.000 1 730 78 78 GLN N N 119.360 0.000 1 731 78 78 GLN NE2 N 112.920 0.000 1 732 79 79 GLU H H 7.794 0.000 1 733 79 79 GLU HA H 5.648 0.000 1 734 79 79 GLU HB2 H 2.093 0.000 2 735 79 79 GLU HB3 H 2.142 0.000 2 736 79 79 GLU HG2 H 2.320 0.000 2 737 79 79 GLU HG3 H 2.343 0.000 2 738 79 79 GLU C C 175.950 0.000 1 739 79 79 GLU CA C 55.120 0.000 1 740 79 79 GLU CB C 33.880 0.000 1 741 79 79 GLU N N 116.840 0.000 1 742 80 80 TRP H H 9.194 0.000 1 743 80 80 TRP HA H 4.778 0.000 1 744 80 80 TRP HB2 H 2.836 0.000 2 745 80 80 TRP HB3 H 3.298 0.000 2 746 80 80 TRP HD1 H 6.731 0.000 1 747 80 80 TRP HE1 H 10.590 0.000 1 748 80 80 TRP HE3 H 7.908 0.000 1 749 80 80 TRP HZ2 H 7.649 0.000 1 750 80 80 TRP HZ3 H 7.213 0.000 1 751 80 80 TRP HH2 H 7.276 0.000 1 752 80 80 TRP C C 173.420 0.000 1 753 80 80 TRP CA C 57.570 0.000 1 754 80 80 TRP CB C 34.900 0.000 1 755 80 80 TRP N N 123.520 0.000 1 756 80 80 TRP NE1 N 133.070 0.000 1 757 81 81 GLN H H 7.794 0.000 1 758 81 81 GLN HA H 4.712 0.000 1 759 81 81 GLN HB2 H 1.653 0.000 2 760 81 81 GLN HB3 H 1.689 0.000 2 761 81 81 GLN HG2 H 2.123 0.000 2 762 81 81 GLN HG3 H 2.168 0.000 2 763 81 81 GLN HE21 H 6.814 0.000 2 764 81 81 GLN HE22 H 7.477 0.000 2 765 81 81 GLN C C 173.800 0.000 1 766 81 81 GLN CA C 55.450 0.000 1 767 81 81 GLN CB C 28.150 0.000 1 768 81 81 GLN N N 129.910 0.000 1 769 81 81 GLN NE2 N 111.930 0.000 1 770 82 82 LEU H H 8.388 0.000 1 771 82 82 LEU HA H 4.634 0.000 1 772 82 82 LEU HB2 H 1.452 0.000 2 773 82 82 LEU HB3 H 1.936 0.000 2 774 82 82 LEU HG H 1.993 0.000 1 775 82 82 LEU HD1 H 1.245 0.000 . 776 82 82 LEU HD2 H 0.935 0.000 . 777 82 82 LEU C C 175.530 0.000 1 778 82 82 LEU CA C 55.820 0.000 1 779 82 82 LEU CB C 44.170 0.000 1 780 82 82 LEU N N 125.050 0.000 1 781 83 83 ALA H H 9.139 0.000 1 782 83 83 ALA HA H 4.696 0.000 1 783 83 83 ALA HB H 1.484 0.000 . 784 83 83 ALA C C 176.180 0.000 1 785 83 83 ALA CA C 50.220 0.000 1 786 83 83 ALA CB C 23.180 0.000 1 787 83 83 ALA N N 125.110 0.000 1 788 84 84 ASP H H 8.506 0.000 1 789 84 84 ASP HA H 4.185 0.000 1 790 84 84 ASP HB2 H 2.817 0.000 2 791 84 84 ASP HB3 H 2.594 0.000 2 792 84 84 ASP C C 177.630 0.000 1 793 84 84 ASP CA C 57.300 0.000 1 794 84 84 ASP CB C 42.940 0.000 1 795 84 84 ASP N N 118.190 0.000 1 796 85 85 GLY H H 9.319 0.000 1 797 85 85 GLY HA2 H 3.521 0.000 2 798 85 85 GLY HA3 H 4.362 0.000 2 799 85 85 GLY C C 174.400 0.000 1 800 85 85 GLY CA C 45.230 0.000 1 801 85 85 GLY N N 116.260 0.000 1 802 86 86 ASP H H 8.099 0.000 1 803 86 86 ASP HA H 4.886 0.000 1 804 86 86 ASP HB2 H 2.305 0.000 2 805 86 86 ASP HB3 H 2.830 0.000 2 806 86 86 ASP C C 175.040 0.000 1 807 86 86 ASP CA C 56.090 0.000 1 808 86 86 ASP CB C 42.400 0.000 1 809 86 86 ASP N N 122.410 0.000 1 810 87 87 VAL H H 8.076 0.000 1 811 87 87 VAL HA H 4.844 0.000 1 812 87 87 VAL HB H 1.936 0.000 1 813 87 87 VAL HG1 H 1.019 0.000 . 814 87 87 VAL HG2 H 0.711 0.000 . 815 87 87 VAL C C 176.840 0.000 1 816 87 87 VAL CA C 61.220 0.000 1 817 87 87 VAL CB C 33.950 0.000 1 818 87 87 VAL N N 117.660 0.000 1 819 88 88 ILE H H 9.859 0.000 1 820 88 88 ILE HA H 4.628 0.000 1 821 88 88 ILE HB H 1.641 0.000 1 822 88 88 ILE HG12 H 1.480 0.000 2 823 88 88 ILE HG13 H 1.545 0.000 2 824 88 88 ILE HG2 H 0.727 0.000 . 825 88 88 ILE HD1 H 0.631 0.000 . 826 88 88 ILE C C 175.000 0.000 1 827 88 88 ILE CA C 59.950 0.000 1 828 88 88 ILE CB C 40.760 0.000 1 829 88 88 ILE N N 132.430 0.000 1 830 89 89 ARG H H 8.967 0.000 1 831 89 89 ARG HA H 5.267 0.000 1 832 89 89 ARG HB2 H 1.418 0.000 2 833 89 89 ARG HB3 H 1.765 0.000 2 834 89 89 ARG HG2 H 1.263 0.000 2 835 89 89 ARG HG3 H 1.375 0.000 2 836 89 89 ARG HD2 H 3.054 0.000 2 837 89 89 ARG HD3 H 3.022 0.000 2 838 89 89 ARG HE H 7.314 0.000 1 839 89 89 ARG C C 174.440 0.000 1 840 89 89 ARG CA C 55.520 0.000 1 841 89 89 ARG CB C 31.770 0.000 1 842 89 89 ARG N N 126.510 0.000 1 843 89 89 ARG NE N 86.200 0.000 1 844 90 90 LEU H H 8.076 0.000 1 845 90 90 LEU HA H 4.650 0.000 1 846 90 90 LEU HB2 H 0.708 0.000 2 847 90 90 LEU HB3 H 1.148 0.000 2 848 90 90 LEU HG H 1.432 0.000 1 849 90 90 LEU HD1 H 0.571 0.000 . 850 90 90 LEU HD2 H 0.169 0.000 . 851 90 90 LEU C C 175.020 0.000 1 852 90 90 LEU CA C 54.380 0.000 1 853 90 90 LEU CB C 42.330 0.000 1 854 90 90 LEU N N 125.630 0.000 1 855 91 91 GLY H H 9.883 0.000 1 856 91 91 GLY HA2 H 3.345 0.000 2 857 91 91 GLY HA3 H 3.584 0.000 2 858 91 91 GLY C C 175.080 0.000 1 859 91 91 GLY CA C 47.270 0.000 1 860 91 91 GLY N N 114.380 0.000 1 861 92 92 HIS H H 10.774 0.000 1 862 92 92 HIS HA H 4.799 0.000 1 863 92 92 HIS HB2 H 3.067 0.000 2 864 92 92 HIS HB3 H 3.390 0.000 2 865 92 92 HIS HD2 H 7.143 0.000 1 866 92 92 HIS HE1 H 8.209 0.000 1 867 92 92 HIS C C 175.080 0.000 1 868 92 92 HIS CA C 55.690 0.000 1 869 92 92 HIS CB C 29.450 0.000 1 870 92 92 HIS N N 130.440 0.000 1 871 93 93 SER H H 8.819 0.000 1 872 93 93 SER HA H 4.722 0.000 1 873 93 93 SER HB2 H 3.387 0.000 2 874 93 93 SER HB3 H 3.842 0.000 2 875 93 93 SER C C 172.090 0.000 1 876 93 93 SER CA C 59.740 0.000 1 877 93 93 SER CB C 65.710 0.000 1 878 93 93 SER N N 119.300 0.000 1 879 94 94 GLU H H 8.584 0.000 1 880 94 94 GLU HA H 5.172 0.000 1 881 94 94 GLU HB2 H 1.757 0.000 2 882 94 94 GLU HB3 H 1.907 0.000 2 883 94 94 GLU HG2 H 2.180 0.000 2 884 94 94 GLU HG3 H 2.221 0.000 2 885 94 94 GLU C C 174.550 0.000 1 886 94 94 GLU CA C 55.020 0.000 1 887 94 94 GLU CB C 32.720 0.000 1 888 94 94 GLU N N 123.000 0.000 1 889 95 95 ILE H H 9.366 0.000 1 890 95 95 ILE HA H 4.810 0.000 1 891 95 95 ILE HB H 1.545 0.000 1 892 95 95 ILE HG12 H 1.430 0.000 2 893 95 95 ILE HG13 H 1.657 0.000 2 894 95 95 ILE HG2 H 0.705 0.000 . 895 95 95 ILE HD1 H 0.780 0.000 . 896 95 95 ILE C C 174.050 0.000 1 897 95 95 ILE CA C 59.380 0.000 1 898 95 95 ILE CB C 42.400 0.000 1 899 95 95 ILE N N 122.760 0.000 1 900 96 96 ILE H H 9.179 0.000 1 901 96 96 ILE HA H 4.695 0.000 1 902 96 96 ILE HB H 1.697 0.000 1 903 96 96 ILE HG12 H 1.562 0.000 2 904 96 96 ILE HG13 H 1.668 0.000 2 905 96 96 ILE HG2 H 0.797 0.000 . 906 96 96 ILE HD1 H 1.111 0.000 . 907 96 96 ILE C C 175.770 0.000 1 908 96 96 ILE CA C 60.820 0.000 1 909 96 96 ILE CB C 40.700 0.000 1 910 96 96 ILE N N 127.980 0.000 1 911 97 97 VAL H H 8.780 0.000 1 912 97 97 VAL HA H 4.183 0.000 1 913 97 97 VAL HB H 2.343 0.000 1 914 97 97 VAL HG1 H 0.941 0.000 . 915 97 97 VAL HG2 H 0.679 0.000 . 916 97 97 VAL C C 175.060 0.000 1 917 97 97 VAL CA C 62.800 0.000 1 918 97 97 VAL CB C 32.520 0.000 1 919 97 97 VAL N N 128.620 0.000 1 920 98 98 ARG H H 8.991 0.000 1 921 98 98 ARG HA H 5.128 0.000 1 922 98 98 ARG HB2 H 1.633 0.000 2 923 98 98 ARG HB3 H 1.748 0.000 2 924 98 98 ARG HG2 H 1.425 0.000 2 925 98 98 ARG HG3 H 1.550 0.000 2 926 98 98 ARG HD2 H 3.125 0.000 2 927 98 98 ARG HD3 H 3.185 0.000 2 928 98 98 ARG HE H 7.370 0.000 1 929 98 98 ARG C C 175.140 0.000 1 930 98 98 ARG CA C 53.410 0.000 1 931 98 98 ARG CB C 32.110 0.000 1 932 98 98 ARG N N 127.390 0.000 1 933 98 98 ARG NE N 84.380 0.000 1 934 99 99 MET H H 9.241 0.000 1 935 99 99 MET HA H 5.049 0.000 1 936 99 99 MET HB2 H 2.075 0.000 2 937 99 99 MET HB3 H 1.748 0.000 2 938 99 99 MET HG2 H 2.389 0.000 2 939 99 99 MET HG3 H 2.411 0.000 2 940 99 99 MET HE H 2.243 0.000 . 941 99 99 MET C C 174.840 0.000 1 942 99 99 MET CA C 55.220 0.000 1 943 99 99 MET CB C 34.760 0.000 1 944 99 99 MET N N 125.750 0.000 1 945 100 100 HIS H H 8.381 0.000 1 946 100 100 HIS HA H 4.492 0.000 1 947 100 100 HIS HB2 H 3.043 0.000 2 948 100 100 HIS HB3 H 3.153 0.000 2 949 100 100 HIS HD2 H 6.926 0.000 1 950 100 100 HIS HE1 H 7.971 0.000 1 951 100 100 HIS C C 178.850 0.000 1 952 100 100 HIS CA C 57.330 0.000 1 953 100 100 HIS CB C 31.080 0.000 1 954 100 100 HIS N N 125.520 0.000 1 stop_ save_