data_30042 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Murin CXCL13 solution structure featuring a folded N-terminal domain ; _BMRB_accession_number 30042 _BMRB_flat_file_name bmr30042.str _Entry_type original _Submission_date 2016-03-25 _Accession_date 2016-03-25 _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 Monneau Y. R. . 2 Lortat-Jacob H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 309 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-16 update BMRB 'update entry citation' 2017-03-30 original author 'original release' stop_ _Original_release_date 2016-06-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of CXCL13 and heparan sulfate binding show that GAG binding site and cellular signalling rely on distinct domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29070611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monneau Yoan R. . 2 Luo Lingjie . . 3 Sankaranarayanan 'Nehru Viji' V. . 4 Nagarajan Balaji . . 5 Vives Romain R. . 6 Baleux Francoise . . 7 Desai Umesh R. . 8 Arenzana-Seidedos Fernando . . 9 Lortat-Jacob Hugues . . stop_ _Journal_abbreviation 'Open Biol.' _Journal_name_full 'Open biology' _Journal_volume 7 _Journal_issue 10 _Journal_ISSN 2046-2441 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 170133 _Page_last 170133 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-X-C motif chemokine 13' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9938.868 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MILEAHYTNLKCRCSGVIST VVGLNIIDRIQVTPPGNGCP KTEVVIWTKMKKVICVNPRA KWLQRLLRHVQSKSLSSTPQ APVSKRRAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 LEU 4 4 GLU 5 5 ALA 6 6 HIS 7 7 TYR 8 8 THR 9 9 ASN 10 10 LEU 11 11 LYS 12 12 CYS 13 13 ARG 14 14 CYS 15 15 SER 16 16 GLY 17 17 VAL 18 18 ILE 19 19 SER 20 20 THR 21 21 VAL 22 22 VAL 23 23 GLY 24 24 LEU 25 25 ASN 26 26 ILE 27 27 ILE 28 28 ASP 29 29 ARG 30 30 ILE 31 31 GLN 32 32 VAL 33 33 THR 34 34 PRO 35 35 PRO 36 36 GLY 37 37 ASN 38 38 GLY 39 39 CYS 40 40 PRO 41 41 LYS 42 42 THR 43 43 GLU 44 44 VAL 45 45 VAL 46 46 ILE 47 47 TRP 48 48 THR 49 49 LYS 50 50 MET 51 51 LYS 52 52 LYS 53 53 VAL 54 54 ILE 55 55 CYS 56 56 VAL 57 57 ASN 58 58 PRO 59 59 ARG 60 60 ALA 61 61 LYS 62 62 TRP 63 63 LEU 64 64 GLN 65 65 ARG 66 66 LEU 67 67 LEU 68 68 ARG 69 69 HIS 70 70 VAL 71 71 GLN 72 72 SER 73 73 LYS 74 74 SER 75 75 LEU 76 76 SER 77 77 SER 78 78 THR 79 79 PRO 80 80 GLN 81 81 ALA 82 82 PRO 83 83 VAL 84 84 SER 85 85 LYS 86 86 ARG 87 87 ARG 88 88 ALA 89 89 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus 'Cxcl13, Blc, Scyb13' 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_type _Vector_name $entity_1 'recombinant technology' . . . . 'codon plus' plasmid pET17b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '850 uM U-[15N] CXCL13, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 850 uM [U-15N] 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '280 uM U-[13C,15N] CXCL13, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 280 uM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '280 uM U-[13C,15N] CXCL13, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 280 uM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '280 uM [U-10% 13C; U-100% 15N] CXCL13, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 280 uM '[U-10% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Lee et al. Bioinformatics 2015 Apr 15; 31(8):1325-7' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name cyana _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, P., Mumenthaler, C., & Wuthrich, K., Herrmann, T.,' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details cryoprobe save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details cryoprobe save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_3D_15N-edited_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _Sample_label $sample_2 save_ save_3D_13C-HMQC-NOESY-13C,1H-HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-HMQC-NOESY-13C,1H-HMQC' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HACACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACACO' _Sample_label $sample_3 save_ save_3D_H(C)CH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_3 save_ save_3D_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_CT-HSQC_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC aliphatic' _Sample_label $sample_4 save_ save_2D_COSYdqf_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSYdqf' _Sample_label $sample_4 save_ save_2D_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_4 save_ save_2D_CBCGCDHD_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCGCDHD' _Sample_label $sample_2 save_ save_3D_HNCOCA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D 15N-edited NOESY' '3D HNCACB' '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HACACO' '3D H(C)CH-TOCSY' '3D (H)CCH-TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-15N HSQC' '2D 1H-13C CT-HSQC aliphatic' '2D COSYdqf' '2D TOCSY' '2D CBCGCDHD' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 MET HE H 2.071 0.00 5 2 1 1 MET CE C 17.399 0.00 5 3 2 2 ILE HA H 4.331 0.00 1 4 2 2 ILE HB H 1.741 0.00 1 5 2 2 ILE HG12 H 1.155 0.01 2 6 2 2 ILE HG13 H 1.528 0.01 2 7 2 2 ILE HG2 H 0.873 0.01 1 8 2 2 ILE HD1 H 0.835 0.00 1 9 2 2 ILE CA C 60.660 0.12 1 10 2 2 ILE CB C 40.211 0.09 1 11 2 2 ILE CG1 C 27.509 0.05 1 12 2 2 ILE CG2 C 17.513 0.06 1 13 2 2 ILE CD1 C 13.053 0.09 1 14 3 3 LEU H H 8.492 0.00 1 15 3 3 LEU HA H 4.855 0.00 1 16 3 3 LEU HB2 H 1.390 0.00 2 17 3 3 LEU HB3 H 1.694 0.01 2 18 3 3 LEU HG H 1.510 0.01 1 19 3 3 LEU HD1 H 0.852 0.00 1 20 3 3 LEU HD2 H 0.855 0.00 1 21 3 3 LEU CA C 54.166 0.05 1 22 3 3 LEU CB C 43.538 0.03 1 23 3 3 LEU CG C 27.654 0.05 1 24 3 3 LEU CD1 C 24.912 0.06 1 25 3 3 LEU CD2 C 25.320 0.05 1 26 3 3 LEU N N 128.374 0.03 1 27 4 4 GLU H H 8.841 0.01 1 28 4 4 GLU HA H 4.554 0.01 1 29 4 4 GLU HB2 H 1.960 0.01 2 30 4 4 GLU HB3 H 2.031 0.00 2 31 4 4 GLU HG2 H 2.158 0.00 2 32 4 4 GLU HG3 H 2.181 0.00 2 33 4 4 GLU CA C 55.454 0.10 1 34 4 4 GLU CB C 31.966 0.07 1 35 4 4 GLU CG C 36.533 0.03 1 36 4 4 GLU N N 125.696 0.00 1 37 5 5 ALA H H 8.411 0.00 1 38 5 5 ALA HA H 4.597 0.01 1 39 5 5 ALA HB H 1.261 0.01 1 40 5 5 ALA CA C 51.983 0.01 1 41 5 5 ALA CB C 19.664 0.04 1 42 5 5 ALA N N 125.862 0.03 1 43 6 6 HIS H H 8.330 0.00 1 44 6 6 HIS HA H 4.718 0.00 1 45 6 6 HIS HB2 H 3.128 0.06 2 46 6 6 HIS HB3 H 2.988 0.07 2 47 6 6 HIS HD2 H 7.054 0.00 1 48 6 6 HIS HE1 H 8.295 0.00 1 49 6 6 HIS CA C 54.816 0.03 1 50 6 6 HIS CB C 30.466 0.11 1 51 6 6 HIS CD2 C 119.626 0.00 1 52 6 6 HIS CE1 C 136.851 0.00 1 53 6 6 HIS N N 119.574 0.00 1 54 7 7 TYR H H 8.255 0.00 1 55 7 7 TYR HA H 4.626 0.01 1 56 7 7 TYR HB2 H 3.054 0.01 2 57 7 7 TYR HB3 H 2.911 0.01 2 58 7 7 TYR HD1 H 7.088 0.00 3 59 7 7 TYR HD2 H 7.089 0.00 3 60 7 7 TYR HE1 H 6.781 0.00 3 61 7 7 TYR HE2 H 6.783 0.00 3 62 7 7 TYR CA C 57.849 0.04 1 63 7 7 TYR CB C 38.899 0.07 1 64 7 7 TYR CD1 C 133.194 0.00 3 65 7 7 TYR CD2 C 133.210 0.00 3 66 7 7 TYR CE1 C 118.307 0.00 3 67 7 7 TYR CE2 C 118.269 0.00 3 68 7 7 TYR N N 122.716 0.00 1 69 8 8 THR H H 8.023 0.00 1 70 8 8 THR HA H 4.312 0.01 1 71 8 8 THR HB H 4.135 0.02 1 72 8 8 THR HG2 H 1.112 0.00 1 73 8 8 THR CA C 61.557 0.15 1 74 8 8 THR CB C 69.948 0.09 1 75 8 8 THR CG2 C 21.374 0.03 1 76 8 8 THR N N 115.692 0.01 1 77 9 9 ASN H H 8.324 0.00 1 78 9 9 ASN HA H 4.929 0.01 1 79 9 9 ASN HB2 H 2.865 0.01 2 80 9 9 ASN HB3 H 2.767 0.01 2 81 9 9 ASN HD21 H 6.978 0.00 2 82 9 9 ASN HD22 H 7.607 0.00 2 83 9 9 ASN CA C 53.245 0.05 1 84 9 9 ASN CB C 39.323 0.06 1 85 9 9 ASN N N 120.924 0.00 1 86 9 9 ASN ND2 N 114.513 0.02 1 87 10 10 LEU H H 8.230 0.00 1 88 10 10 LEU HA H 4.368 0.01 1 89 10 10 LEU HB2 H 1.656 0.00 2 90 10 10 LEU HB3 H 1.720 0.00 2 91 10 10 LEU HG H 1.677 0.00 1 92 10 10 LEU HD1 H 0.918 0.02 1 93 10 10 LEU HD2 H 0.863 0.00 1 94 10 10 LEU CA C 55.509 0.07 1 95 10 10 LEU CB C 42.755 0.10 1 96 10 10 LEU CG C 27.174 0.05 1 97 10 10 LEU CD1 C 25.190 0.08 1 98 10 10 LEU CD2 C 23.083 0.06 1 99 10 10 LEU N N 122.152 0.07 1 100 11 11 LYS H H 7.761 0.01 1 101 11 11 LYS HA H 4.447 0.01 1 102 11 11 LYS HB2 H 1.929 0.00 2 103 11 11 LYS HB3 H 1.747 0.01 2 104 11 11 LYS HG2 H 1.401 0.01 2 105 11 11 LYS HG3 H 1.434 0.00 2 106 11 11 LYS HD2 H 1.717 0.00 2 107 11 11 LYS HD3 H 1.715 0.00 2 108 11 11 LYS HE2 H 3.009 0.00 2 109 11 11 LYS HE3 H 3.008 0.00 2 110 11 11 LYS CA C 55.213 0.07 1 111 11 11 LYS CB C 33.503 0.06 1 112 11 11 LYS CG C 24.528 0.13 1 113 11 11 LYS CD C 29.002 0.05 1 114 11 11 LYS CE C 42.101 0.07 1 115 11 11 LYS N N 116.906 0.06 1 116 12 12 CYS H H 8.172 0.01 1 117 12 12 CYS HA H 4.607 0.00 1 118 12 12 CYS HB2 H 3.903 0.01 2 119 12 12 CYS HB3 H 2.680 0.01 2 120 12 12 CYS CA C 54.556 0.04 1 121 12 12 CYS CB C 38.200 0.00 1 122 12 12 CYS N N 118.580 0.00 1 123 13 13 ARG H H 11.429 0.01 1 124 13 13 ARG HA H 4.368 0.01 1 125 13 13 ARG HB2 H 1.871 0.00 2 126 13 13 ARG HB3 H 1.796 0.01 2 127 13 13 ARG HG2 H 1.688 0.01 2 128 13 13 ARG HG3 H 1.692 0.00 2 129 13 13 ARG HD2 H 3.249 0.01 2 130 13 13 ARG HD3 H 3.159 0.01 2 131 13 13 ARG CA C 57.229 0.12 1 132 13 13 ARG CB C 32.304 0.09 1 133 13 13 ARG CG C 27.375 0.09 1 134 13 13 ARG CD C 43.884 0.09 1 135 13 13 ARG N N 126.796 0.07 1 136 14 14 CYS H H 9.349 0.00 1 137 14 14 CYS HA H 4.827 0.00 1 138 14 14 CYS HB2 H 3.178 0.01 2 139 14 14 CYS HB3 H 2.964 0.00 2 140 14 14 CYS CA C 54.580 0.04 1 141 14 14 CYS CB C 42.811 0.11 1 142 14 14 CYS N N 120.748 0.00 1 143 15 15 SER H H 8.796 0.00 1 144 15 15 SER N N 120.160 0.00 1 145 16 16 GLY H H 7.912 0.00 1 146 16 16 GLY HA2 H 3.930 0.01 2 147 16 16 GLY HA3 H 4.068 0.01 2 148 16 16 GLY CA C 44.669 0.08 1 149 16 16 GLY N N 110.928 0.01 1 150 17 17 VAL H H 8.114 0.01 1 151 17 17 VAL HA H 4.546 0.01 1 152 17 17 VAL HB H 1.905 0.01 1 153 17 17 VAL HG1 H 0.820 0.01 1 154 17 17 VAL HG2 H 0.822 0.01 1 155 17 17 VAL CA C 59.955 0.06 1 156 17 17 VAL CB C 35.057 0.07 1 157 17 17 VAL CG1 C 22.144 0.07 1 158 17 17 VAL CG2 C 19.232 0.05 1 159 17 17 VAL N N 114.677 0.00 1 160 18 18 ILE H H 8.390 0.00 1 161 18 18 ILE HA H 4.623 0.01 1 162 18 18 ILE HB H 2.021 0.01 1 163 18 18 ILE HG12 H 1.525 0.00 2 164 18 18 ILE HG13 H 1.338 0.01 2 165 18 18 ILE HG2 H 1.010 0.01 1 166 18 18 ILE HD1 H 0.840 0.01 1 167 18 18 ILE CA C 60.184 0.04 1 168 18 18 ILE CB C 40.226 0.08 1 169 18 18 ILE CG1 C 26.923 0.09 1 170 18 18 ILE CG2 C 18.256 0.06 1 171 18 18 ILE CD1 C 13.548 0.10 1 172 18 18 ILE N N 121.062 0.03 1 173 19 19 SER H H 9.101 0.00 1 174 19 19 SER N N 119.217 0.00 1 175 20 20 THR H H 7.411 0.01 1 176 20 20 THR HA H 4.273 0.00 1 177 20 20 THR HB H 4.110 0.01 1 178 20 20 THR HG2 H 1.203 0.01 1 179 20 20 THR CA C 61.404 0.08 1 180 20 20 THR CB C 69.758 0.06 1 181 20 20 THR CG2 C 21.788 0.15 1 182 20 20 THR N N 116.301 0.00 1 183 21 21 VAL H H 7.716 0.00 1 184 21 21 VAL HA H 2.194 0.01 1 185 21 21 VAL HB H 1.446 0.01 1 186 21 21 VAL HG1 H 0.283 0.01 1 187 21 21 VAL HG2 H 0.503 0.05 1 188 21 21 VAL CA C 62.729 0.09 1 189 21 21 VAL CB C 32.283 0.08 1 190 21 21 VAL CG1 C 20.372 0.07 1 191 21 21 VAL CG2 C 21.088 0.04 1 192 21 21 VAL N N 120.639 0.00 1 193 22 22 VAL H H 5.164 0.04 1 194 22 22 VAL HA H 3.799 0.00 1 195 22 22 VAL HB H 1.645 0.01 1 196 22 22 VAL HG1 H 0.783 0.00 1 197 22 22 VAL HG2 H 0.778 0.01 1 198 22 22 VAL CA C 60.848 0.07 1 199 22 22 VAL CB C 33.476 0.05 1 200 22 22 VAL CG1 C 21.370 0.04 1 201 22 22 VAL CG2 C 21.212 0.08 1 202 22 22 VAL N N 125.638 0.13 1 203 23 23 GLY H H 8.171 0.00 1 204 23 23 GLY HA2 H 3.567 0.01 2 205 23 23 GLY HA3 H 3.782 0.01 2 206 23 23 GLY CA C 45.308 0.05 1 207 23 23 GLY N N 112.559 0.00 1 208 24 24 LEU H H 8.118 0.00 1 209 24 24 LEU HA H 3.880 0.01 1 210 24 24 LEU HB2 H 1.654 0.01 2 211 24 24 LEU HB3 H 1.585 0.01 2 212 24 24 LEU HG H 1.742 0.00 1 213 24 24 LEU HD1 H 0.965 0.00 1 214 24 24 LEU HD2 H 0.905 0.01 1 215 24 24 LEU CA C 57.701 0.13 1 216 24 24 LEU CB C 41.928 0.09 1 217 24 24 LEU CG C 27.361 0.06 1 218 24 24 LEU CD1 C 24.902 0.05 1 219 24 24 LEU CD2 C 24.628 0.10 1 220 24 24 LEU N N 123.055 0.07 1 221 25 25 ASN H H 8.427 0.01 1 222 25 25 ASN HA H 4.432 0.00 1 223 25 25 ASN HB2 H 2.870 0.01 2 224 25 25 ASN HB3 H 2.800 0.01 2 225 25 25 ASN HD21 H 6.790 0.00 2 226 25 25 ASN HD22 H 7.541 0.00 2 227 25 25 ASN CA C 55.105 0.04 1 228 25 25 ASN CB C 37.216 0.11 1 229 25 25 ASN N N 112.925 0.01 1 230 25 25 ASN ND2 N 113.099 0.10 1 231 26 26 ILE H H 7.336 0.00 1 232 26 26 ILE HA H 4.534 0.01 1 233 26 26 ILE HB H 2.234 0.01 1 234 26 26 ILE HG12 H 1.189 0.01 2 235 26 26 ILE HG13 H 1.347 0.01 2 236 26 26 ILE HG2 H 0.872 0.00 1 237 26 26 ILE HD1 H 0.872 0.00 1 238 26 26 ILE CA C 60.603 0.09 1 239 26 26 ILE CB C 39.294 0.07 1 240 26 26 ILE CG1 C 26.972 0.07 1 241 26 26 ILE CG2 C 17.878 0.05 1 242 26 26 ILE CD1 C 14.649 0.08 1 243 26 26 ILE N N 112.592 0.07 1 244 27 27 ILE H H 7.328 0.00 1 245 27 27 ILE HA H 3.564 0.01 1 246 27 27 ILE HB H 1.949 0.01 1 247 27 27 ILE HG12 H 2.102 0.01 2 248 27 27 ILE HG13 H 0.673 0.01 2 249 27 27 ILE HG2 H 0.826 0.00 1 250 27 27 ILE HD1 H 0.875 0.00 1 251 27 27 ILE CA C 64.290 0.08 1 252 27 27 ILE CB C 39.239 0.06 1 253 27 27 ILE CG1 C 28.269 0.05 1 254 27 27 ILE CG2 C 17.808 0.06 1 255 27 27 ILE CD1 C 14.277 0.05 1 256 27 27 ILE N N 123.258 0.01 1 257 28 28 ASP H H 8.912 0.00 1 258 28 28 ASP HA H 4.973 0.00 1 259 28 28 ASP HB2 H 2.637 0.01 2 260 28 28 ASP HB3 H 2.233 0.01 2 261 28 28 ASP CA C 55.354 0.06 1 262 28 28 ASP CB C 43.773 0.05 1 263 28 28 ASP N N 127.609 0.01 1 264 29 29 ARG H H 7.872 0.00 1 265 29 29 ARG HA H 5.181 0.01 1 266 29 29 ARG HB2 H 1.685 0.00 2 267 29 29 ARG HB3 H 1.698 0.00 2 268 29 29 ARG HG2 H 1.409 0.00 2 269 29 29 ARG HG3 H 1.360 0.00 2 270 29 29 ARG HD2 H 2.694 0.00 2 271 29 29 ARG HD3 H 2.570 0.00 2 272 29 29 ARG CA C 54.495 0.11 1 273 29 29 ARG CB C 34.578 0.10 1 274 29 29 ARG CG C 27.034 0.09 1 275 29 29 ARG CD C 43.140 0.03 1 276 29 29 ARG N N 115.612 0.00 1 277 30 30 ILE H H 8.764 0.01 1 278 30 30 ILE HA H 5.032 0.01 1 279 30 30 ILE HB H 1.714 0.00 1 280 30 30 ILE HG12 H 1.657 0.00 2 281 30 30 ILE HG13 H 0.949 0.01 2 282 30 30 ILE HG2 H 0.748 0.00 1 283 30 30 ILE HD1 H 0.811 0.01 1 284 30 30 ILE CA C 60.605 0.07 1 285 30 30 ILE CB C 40.965 0.12 1 286 30 30 ILE CG1 C 27.969 0.06 1 287 30 30 ILE CG2 C 17.162 0.09 1 288 30 30 ILE CD1 C 14.576 0.04 1 289 30 30 ILE N N 122.391 0.00 1 290 31 31 GLN H H 9.553 0.00 1 291 31 31 GLN HA H 5.177 0.01 1 292 31 31 GLN HB2 H 1.375 0.00 2 293 31 31 GLN HB3 H 1.330 0.00 2 294 31 31 GLN HG2 H 2.152 0.01 2 295 31 31 GLN HG3 H 2.102 0.00 2 296 31 31 GLN HE21 H 6.635 0.00 2 297 31 31 GLN HE22 H 7.457 0.00 2 298 31 31 GLN CA C 54.270 0.12 1 299 31 31 GLN CB C 32.499 0.04 1 300 31 31 GLN CG C 34.116 0.04 1 301 31 31 GLN N N 126.904 0.02 1 302 31 31 GLN NE2 N 112.174 0.01 1 303 32 32 VAL H H 8.872 0.00 1 304 32 32 VAL HA H 4.797 0.01 1 305 32 32 VAL HB H 2.033 0.01 1 306 32 32 VAL HG1 H 0.819 0.00 1 307 32 32 VAL HG2 H 0.911 0.01 1 308 32 32 VAL CA C 61.477 0.07 1 309 32 32 VAL CB C 33.333 0.09 1 310 32 32 VAL CG1 C 20.812 0.08 1 311 32 32 VAL CG2 C 21.254 0.11 1 312 32 32 VAL N N 128.473 0.00 1 313 33 33 THR H H 9.217 0.00 1 314 33 33 THR HA H 5.190 0.01 1 315 33 33 THR HB H 4.162 0.00 1 316 33 33 THR HG2 H 1.385 0.00 1 317 33 33 THR CA C 58.382 0.07 1 318 33 33 THR CB C 70.507 0.07 1 319 33 33 THR CG2 C 22.042 0.02 1 320 33 33 THR N N 124.491 0.07 1 321 34 34 PRO HA H 4.817 0.00 1 322 34 34 PRO HB2 H 2.391 0.01 2 323 34 34 PRO HB3 H 2.001 0.00 2 324 34 34 PRO HG2 H 1.954 0.01 2 325 34 34 PRO HG3 H 1.947 0.00 2 326 34 34 PRO HD2 H 3.824 0.01 2 327 34 34 PRO HD3 H 3.818 0.01 2 328 34 34 PRO CA C 61.557 0.06 1 329 34 34 PRO CB C 30.709 0.07 1 330 34 34 PRO CG C 26.907 0.04 1 331 34 34 PRO CD C 51.208 0.10 1 332 35 35 PRO HA H 4.417 0.00 1 333 35 35 PRO HB2 H 1.754 0.00 2 334 35 35 PRO HB3 H 1.926 0.00 2 335 36 36 GLY H H 8.256 0.00 1 336 36 36 GLY HA2 H 4.087 0.01 2 337 36 36 GLY HA3 H 4.171 0.01 2 338 36 36 GLY CA C 45.080 0.06 1 339 36 36 GLY N N 109.928 0.00 1 340 37 37 ASN H H 8.875 0.00 1 341 37 37 ASN HA H 4.441 0.01 1 342 37 37 ASN HB2 H 2.835 0.01 2 343 37 37 ASN HB3 H 2.689 0.01 2 344 37 37 ASN HD21 H 6.848 0.00 2 345 37 37 ASN HD22 H 7.550 0.00 2 346 37 37 ASN CA C 54.859 0.04 1 347 37 37 ASN CB C 38.363 0.06 1 348 37 37 ASN N N 119.268 0.00 1 349 37 37 ASN ND2 N 113.031 0.11 1 350 38 38 GLY H H 8.183 0.00 1 351 38 38 GLY HA2 H 3.786 0.00 2 352 38 38 GLY HA3 H 3.887 0.00 2 353 38 38 GLY CA C 45.445 0.08 1 354 38 38 GLY N N 106.147 0.07 1 355 39 39 CYS H H 7.701 0.00 1 356 39 39 CYS HA H 5.296 0.01 1 357 39 39 CYS HB2 H 3.282 0.00 2 358 39 39 CYS HB3 H 2.730 0.01 2 359 39 39 CYS CA C 52.428 0.06 1 360 39 39 CYS CB C 41.847 0.06 1 361 39 39 CYS N N 120.064 0.07 1 362 40 40 PRO HA H 4.782 0.01 1 363 40 40 PRO HB2 H 2.234 0.01 2 364 40 40 PRO HB3 H 2.178 0.00 2 365 40 40 PRO HG2 H 2.073 0.01 2 366 40 40 PRO HG3 H 1.826 0.00 2 367 40 40 PRO HD2 H 3.791 0.00 2 368 40 40 PRO HD3 H 3.791 0.00 2 369 40 40 PRO CA C 63.934 0.04 1 370 40 40 PRO CB C 31.396 0.13 1 371 40 40 PRO CG C 26.769 0.07 1 372 40 40 PRO CD C 51.430 0.04 1 373 41 41 LYS H H 7.355 0.01 1 374 41 41 LYS HA H 4.728 0.00 1 375 41 41 LYS HB2 H 1.830 0.01 2 376 41 41 LYS HB3 H 1.695 0.01 2 377 41 41 LYS HG2 H 1.344 0.01 2 378 41 41 LYS HG3 H 1.231 0.01 2 379 41 41 LYS HD2 H 1.652 0.00 2 380 41 41 LYS HD3 H 1.650 0.01 2 381 41 41 LYS HE2 H 2.998 0.01 2 382 41 41 LYS HE3 H 3.001 0.00 2 383 41 41 LYS CA C 54.303 0.07 1 384 41 41 LYS CB C 35.473 0.06 1 385 41 41 LYS CG C 24.442 0.07 1 386 41 41 LYS CD C 29.343 0.08 1 387 41 41 LYS CE C 42.351 0.06 1 388 41 41 LYS N N 118.861 0.00 1 389 42 42 THR H H 8.366 0.00 1 390 42 42 THR HA H 4.458 0.01 1 391 42 42 THR HB H 3.845 0.00 1 392 42 42 THR HG2 H 1.024 0.00 1 393 42 42 THR CA C 63.703 0.06 1 394 42 42 THR CB C 69.107 0.04 1 395 42 42 THR CG2 C 21.579 0.07 1 396 42 42 THR N N 119.781 0.05 1 397 43 43 GLU H H 8.452 0.00 1 398 43 43 GLU HA H 4.723 0.00 1 399 43 43 GLU HB2 H 2.048 0.01 2 400 43 43 GLU HB3 H 1.779 0.00 2 401 43 43 GLU HG2 H 2.386 0.01 2 402 43 43 GLU HG3 H 1.845 0.00 2 403 43 43 GLU CA C 55.733 0.05 1 404 43 43 GLU CB C 33.257 0.13 1 405 43 43 GLU CG C 39.022 0.05 1 406 43 43 GLU N N 124.448 0.00 1 407 44 44 VAL H H 9.178 0.00 1 408 44 44 VAL HA H 4.766 0.01 1 409 44 44 VAL HB H 1.977 0.01 1 410 44 44 VAL HG1 H 0.705 0.00 1 411 44 44 VAL HG2 H 0.828 0.01 1 412 44 44 VAL CA C 61.864 0.07 1 413 44 44 VAL CB C 32.912 0.07 1 414 44 44 VAL CG1 C 21.570 0.07 1 415 44 44 VAL CG2 C 21.390 0.09 1 416 44 44 VAL N N 124.407 0.01 1 417 45 45 VAL H H 8.687 0.00 1 418 45 45 VAL HA H 4.688 0.00 1 419 45 45 VAL HB H 1.784 0.01 1 420 45 45 VAL HG1 H 0.284 0.00 1 421 45 45 VAL HG2 H 0.802 0.01 1 422 45 45 VAL CA C 60.536 0.05 1 423 45 45 VAL CB C 34.873 0.10 1 424 45 45 VAL CG1 C 22.104 0.04 1 425 45 45 VAL CG2 C 21.641 0.12 1 426 45 45 VAL N N 126.796 0.00 1 427 46 46 ILE H H 9.154 0.00 1 428 46 46 ILE HA H 4.982 0.01 1 429 46 46 ILE HB H 1.834 0.01 1 430 46 46 ILE HG12 H 1.656 0.01 2 431 46 46 ILE HG13 H 1.197 0.01 2 432 46 46 ILE HG2 H 0.887 0.01 1 433 46 46 ILE HD1 H 0.919 0.01 1 434 46 46 ILE CA C 59.736 0.05 1 435 46 46 ILE CB C 41.013 0.04 1 436 46 46 ILE CG1 C 28.797 0.04 1 437 46 46 ILE CG2 C 18.582 0.05 1 438 46 46 ILE CD1 C 14.615 0.08 1 439 46 46 ILE N N 125.403 0.00 1 440 47 47 TRP H H 9.118 0.01 1 441 47 47 TRP HA H 5.370 0.00 1 442 47 47 TRP HB2 H 3.370 0.01 2 443 47 47 TRP HB3 H 3.132 0.01 2 444 47 47 TRP HD1 H 6.935 0.01 1 445 47 47 TRP HE1 H 9.693 0.00 1 446 47 47 TRP HE3 H 7.430 0.00 1 447 47 47 TRP HZ2 H 7.324 0.00 1 448 47 47 TRP HZ3 H 6.895 0.00 1 449 47 47 TRP HH2 H 7.014 0.00 1 450 47 47 TRP CA C 56.300 0.04 1 451 47 47 TRP CB C 30.975 0.07 1 452 47 47 TRP CD1 C 125.735 0.00 1 453 47 47 TRP CE3 C 121.091 0.00 1 454 47 47 TRP CZ2 C 114.136 0.00 1 455 47 47 TRP CZ3 C 121.402 0.00 1 456 47 47 TRP CH2 C 124.064 0.00 1 457 47 47 TRP N N 127.204 0.07 1 458 47 47 TRP NE1 N 128.516 0.03 1 459 48 48 THR H H 9.257 0.00 1 460 48 48 THR HA H 5.301 0.01 1 461 48 48 THR HB H 4.808 0.00 1 462 48 48 THR HG1 H 5.893 0.00 1 463 48 48 THR HG2 H 1.145 0.01 1 464 48 48 THR CA C 59.941 0.06 1 465 48 48 THR CB C 72.033 0.08 1 466 48 48 THR CG2 C 21.673 0.04 1 467 48 48 THR N N 114.907 0.00 1 468 49 49 LYS H H 9.002 0.01 1 469 49 49 LYS HA H 4.204 0.01 1 470 49 49 LYS HB2 H 2.060 0.01 2 471 49 49 LYS HB3 H 1.756 0.01 2 472 49 49 LYS HG2 H 1.462 0.00 2 473 49 49 LYS HG3 H 1.287 0.01 2 474 49 49 LYS HD2 H 1.721 0.01 2 475 49 49 LYS HD3 H 1.725 0.00 2 476 49 49 LYS HE2 H 2.934 0.00 2 477 49 49 LYS HE3 H 2.934 0.00 2 478 49 49 LYS CA C 58.825 0.07 1 479 49 49 LYS CB C 32.591 0.08 1 480 49 49 LYS CG C 26.580 0.03 1 481 49 49 LYS CD C 29.342 0.12 1 482 49 49 LYS CE C 42.316 0.07 1 483 49 49 LYS N N 121.749 0.02 1 484 50 50 MET H H 7.599 0.00 1 485 50 50 MET HA H 4.683 0.00 1 486 50 50 MET HB2 H 2.392 0.01 2 487 50 50 MET HB3 H 1.832 0.01 2 488 50 50 MET HG2 H 2.684 0.00 2 489 50 50 MET HG3 H 2.585 0.00 2 490 50 50 MET HE H 2.109 0.00 5 491 50 50 MET CA C 55.107 0.03 1 492 50 50 MET CB C 30.998 0.08 1 493 50 50 MET CG C 33.354 0.06 1 494 50 50 MET CE C 17.481 0.06 5 495 50 50 MET N N 116.314 0.00 1 496 51 51 LYS H H 8.065 0.00 1 497 51 51 LYS HA H 3.852 0.01 1 498 51 51 LYS HB2 H 2.220 0.00 2 499 51 51 LYS HB3 H 2.068 0.00 2 500 51 51 LYS HG2 H 1.378 0.01 2 501 51 51 LYS HG3 H 1.382 0.00 2 502 51 51 LYS HD2 H 1.740 0.00 2 503 51 51 LYS HD3 H 1.738 0.00 2 504 51 51 LYS HE2 H 3.015 0.00 2 505 51 51 LYS HE3 H 3.014 0.00 2 506 51 51 LYS CA C 57.543 0.05 1 507 51 51 LYS CB C 28.477 0.05 1 508 51 51 LYS CG C 25.392 0.05 1 509 51 51 LYS CD C 29.021 0.09 1 510 51 51 LYS CE C 42.182 0.08 1 511 51 51 LYS N N 113.609 0.01 1 512 52 52 LYS H H 7.139 0.01 1 513 52 52 LYS HA H 4.563 0.01 1 514 52 52 LYS HB2 H 1.705 0.01 2 515 52 52 LYS HB3 H 1.626 0.01 2 516 52 52 LYS HG2 H 1.373 0.00 2 517 52 52 LYS HG3 H 1.214 0.01 2 518 52 52 LYS HD2 H 1.642 0.02 2 519 52 52 LYS HD3 H 1.665 0.02 2 520 52 52 LYS HE2 H 2.943 0.01 2 521 52 52 LYS HE3 H 2.943 0.01 2 522 52 52 LYS CA C 54.724 0.15 1 523 52 52 LYS CB C 33.764 0.10 1 524 52 52 LYS CG C 25.142 0.09 1 525 52 52 LYS CD C 28.645 0.10 1 526 52 52 LYS CE C 42.095 0.08 1 527 52 52 LYS N N 117.609 0.00 1 528 53 53 VAL H H 8.025 0.01 1 529 53 53 VAL HA H 4.560 0.01 1 530 53 53 VAL HB H 1.420 0.01 1 531 53 53 VAL HG1 H 0.176 0.01 1 532 53 53 VAL HG2 H 0.179 0.01 1 533 53 53 VAL CA C 61.087 0.05 1 534 53 53 VAL CB C 32.762 0.09 1 535 53 53 VAL CG1 C 20.641 0.07 1 536 53 53 VAL CG2 C 20.674 0.02 1 537 53 53 VAL N N 122.844 0.00 1 538 54 54 ILE H H 9.120 0.00 1 539 54 54 ILE HA H 4.333 0.01 1 540 54 54 ILE HB H 1.632 0.01 1 541 54 54 ILE HG12 H 1.334 0.01 2 542 54 54 ILE HG13 H 0.927 0.01 2 543 54 54 ILE HG2 H 0.802 0.01 1 544 54 54 ILE HD1 H 0.692 0.01 1 545 54 54 ILE CA C 59.968 0.06 1 546 54 54 ILE CB C 42.232 0.07 1 547 54 54 ILE CG1 C 26.853 0.08 1 548 54 54 ILE CG2 C 18.006 0.06 1 549 54 54 ILE CD1 C 14.059 0.07 1 550 54 54 ILE N N 126.546 0.00 1 551 55 55 CYS H H 8.641 0.00 1 552 55 55 CYS HA H 5.466 0.01 1 553 55 55 CYS HB2 H 3.885 0.01 2 554 55 55 CYS HB3 H 3.052 0.01 2 555 55 55 CYS CA C 57.382 0.04 1 556 55 55 CYS CB C 47.876 0.09 1 557 55 55 CYS N N 124.043 0.08 1 558 56 56 VAL H H 8.288 0.00 1 559 56 56 VAL HA H 4.937 0.01 1 560 56 56 VAL HB H 1.941 0.01 1 561 56 56 VAL HG1 H 0.998 0.01 1 562 56 56 VAL HG2 H 0.847 0.01 1 563 56 56 VAL CA C 59.683 0.07 1 564 56 56 VAL CB C 35.091 0.07 1 565 56 56 VAL CG1 C 22.600 0.07 1 566 56 56 VAL CG2 C 21.189 0.12 1 567 56 56 VAL N N 118.393 0.00 1 568 57 57 ASN H H 8.386 0.01 1 569 57 57 ASN HA H 4.511 0.01 1 570 57 57 ASN HB2 H 2.940 0.01 2 571 57 57 ASN HB3 H 2.725 0.01 2 572 57 57 ASN HD21 H 7.036 0.00 2 573 57 57 ASN HD22 H 7.652 0.00 2 574 57 57 ASN CA C 50.858 0.05 1 575 57 57 ASN CB C 39.457 0.09 1 576 57 57 ASN N N 124.133 0.07 1 577 57 57 ASN ND2 N 112.552 0.01 1 578 58 58 PRO HA H 3.984 0.01 1 579 58 58 PRO HB2 H 2.058 0.00 2 580 58 58 PRO HB3 H 1.853 0.00 2 581 58 58 PRO HG2 H 1.990 0.00 2 582 58 58 PRO HG3 H 1.853 0.00 2 583 58 58 PRO HD2 H 4.240 0.01 2 584 58 58 PRO HD3 H 3.792 0.01 2 585 58 58 PRO CA C 64.185 0.05 1 586 58 58 PRO CB C 32.452 0.06 1 587 58 58 PRO CG C 27.722 0.07 1 588 58 58 PRO CD C 51.357 0.07 1 589 59 59 ARG H H 7.698 0.00 1 590 59 59 ARG HA H 4.148 0.00 1 591 59 59 ARG HB2 H 1.992 0.01 2 592 59 59 ARG HB3 H 1.568 0.01 2 593 59 59 ARG HG2 H 1.612 0.00 2 594 59 59 ARG HG3 H 1.532 0.01 2 595 59 59 ARG HD2 H 3.175 0.00 2 596 59 59 ARG HD3 H 3.172 0.00 2 597 59 59 ARG CA C 54.757 0.04 1 598 59 59 ARG CB C 29.903 0.03 1 599 59 59 ARG CG C 27.589 0.07 1 600 59 59 ARG CD C 43.117 0.02 1 601 59 59 ARG N N 112.812 0.00 1 602 60 60 ALA H H 7.553 0.00 1 603 60 60 ALA HA H 4.155 0.01 1 604 60 60 ALA HB H 1.137 0.01 1 605 60 60 ALA CA C 52.748 0.05 1 606 60 60 ALA CB C 18.084 0.06 1 607 60 60 ALA N N 124.288 0.00 1 608 61 61 LYS H H 8.949 0.00 1 609 61 61 LYS HA H 3.889 0.01 1 610 61 61 LYS HB2 H 2.033 0.01 2 611 61 61 LYS HB3 H 1.940 0.01 2 612 61 61 LYS HG2 H 1.644 0.00 2 613 61 61 LYS HG3 H 1.521 0.00 2 614 61 61 LYS HD2 H 1.752 0.01 2 615 61 61 LYS HD3 H 1.748 0.01 2 616 61 61 LYS HE2 H 3.041 0.01 2 617 61 61 LYS HE3 H 3.053 0.00 2 618 61 61 LYS CA C 60.141 0.05 1 619 61 61 LYS CB C 31.815 0.05 1 620 61 61 LYS CG C 25.480 0.05 1 621 61 61 LYS CD C 28.968 0.06 1 622 61 61 LYS CE C 41.994 0.03 1 623 61 61 LYS N N 126.499 0.00 1 624 62 62 TRP H H 7.996 0.00 1 625 62 62 TRP HA H 4.366 0.01 1 626 62 62 TRP HB2 H 3.539 0.01 2 627 62 62 TRP HB3 H 3.285 0.00 2 628 62 62 TRP HD1 H 7.672 0.00 1 629 62 62 TRP HE1 H 9.955 0.00 1 630 62 62 TRP HE3 H 7.338 0.00 1 631 62 62 TRP HZ2 H 7.395 0.00 1 632 62 62 TRP HZ3 H 6.900 0.00 1 633 62 62 TRP HH2 H 6.881 0.00 1 634 62 62 TRP CA C 57.949 0.06 1 635 62 62 TRP CB C 27.290 0.09 1 636 62 62 TRP CD1 C 128.280 0.00 1 637 62 62 TRP CE3 C 120.636 0.00 1 638 62 62 TRP CZ2 C 115.252 0.00 1 639 62 62 TRP CZ3 C 122.732 0.00 1 640 62 62 TRP CH2 C 123.851 0.00 1 641 62 62 TRP N N 116.487 0.03 1 642 62 62 TRP NE1 N 130.867 0.00 1 643 63 63 LEU H H 5.692 0.01 1 644 63 63 LEU HA H 3.526 0.00 1 645 63 63 LEU HB2 H 1.260 0.01 2 646 63 63 LEU HB3 H -0.105 0.01 2 647 63 63 LEU HG H 1.083 0.01 1 648 63 63 LEU HD1 H 0.553 0.01 1 649 63 63 LEU HD2 H 0.559 0.01 1 650 63 63 LEU CA C 56.124 0.07 1 651 63 63 LEU CB C 41.432 0.09 1 652 63 63 LEU CG C 26.402 0.13 1 653 63 63 LEU CD1 C 23.379 0.06 1 654 63 63 LEU CD2 C 25.301 0.10 1 655 63 63 LEU N N 124.080 0.03 1 656 64 64 GLN H H 7.549 0.01 1 657 64 64 GLN HA H 3.714 0.01 1 658 64 64 GLN HB2 H 2.105 0.01 2 659 64 64 GLN HB3 H 2.027 0.01 2 660 64 64 GLN HG2 H 2.401 0.01 2 661 64 64 GLN HG3 H 2.305 0.01 2 662 64 64 GLN HE21 H 7.332 0.00 2 663 64 64 GLN HE22 H 6.794 0.00 2 664 64 64 GLN CA C 59.200 0.06 1 665 64 64 GLN CB C 27.932 0.09 1 666 64 64 GLN CG C 33.751 0.08 1 667 64 64 GLN N N 117.838 0.04 1 668 64 64 GLN NE2 N 112.678 0.08 1 669 65 65 ARG H H 7.853 0.01 1 670 65 65 ARG HA H 4.021 0.01 1 671 65 65 ARG HB3 H 1.929 0.01 2 672 65 65 ARG HG2 H 1.775 0.00 2 673 65 65 ARG HG3 H 1.653 0.01 2 674 65 65 ARG HD2 H 3.259 0.01 2 675 65 65 ARG HD3 H 3.274 0.00 2 676 65 65 ARG CA C 59.185 0.05 1 677 65 65 ARG CB C 30.067 0.04 1 678 65 65 ARG CG C 27.778 0.07 1 679 65 65 ARG CD C 43.543 0.06 1 680 65 65 ARG N N 117.162 0.00 1 681 66 66 LEU H H 7.462 0.01 1 682 66 66 LEU HA H 4.253 0.01 1 683 66 66 LEU HB2 H 1.930 0.00 2 684 66 66 LEU HB3 H 1.806 0.01 2 685 66 66 LEU HG H 1.764 0.00 1 686 66 66 LEU HD1 H 1.084 0.01 1 687 66 66 LEU HD2 H 0.965 0.01 1 688 66 66 LEU CA C 57.681 0.11 1 689 66 66 LEU CB C 42.205 0.05 1 690 66 66 LEU CG C 27.331 0.06 1 691 66 66 LEU CD1 C 25.306 0.03 1 692 66 66 LEU CD2 C 25.016 0.10 1 693 66 66 LEU N N 120.594 0.00 1 694 67 67 LEU H H 8.083 0.00 1 695 67 67 LEU HA H 4.020 0.00 1 696 67 67 LEU HB2 H 1.727 0.01 2 697 67 67 LEU HB3 H 1.462 0.01 2 698 67 67 LEU HG H 1.716 0.01 1 699 67 67 LEU HD1 H 0.748 0.01 1 700 67 67 LEU HD2 H 0.718 0.01 1 701 67 67 LEU CA C 56.995 0.07 1 702 67 67 LEU CB C 41.250 0.07 1 703 67 67 LEU CG C 26.804 0.08 1 704 67 67 LEU CD1 C 25.438 0.06 1 705 67 67 LEU CD2 C 22.871 0.05 1 706 67 67 LEU N N 117.029 0.00 1 707 68 68 ARG H H 7.510 0.01 1 708 68 68 ARG HA H 4.131 0.01 1 709 68 68 ARG HB2 H 1.842 0.00 2 710 68 68 ARG HB3 H 1.836 0.01 2 711 68 68 ARG HG2 H 1.675 0.00 2 712 68 68 ARG HG3 H 1.603 0.01 2 713 68 68 ARG HD2 H 3.187 0.00 2 714 68 68 ARG HD3 H 3.186 0.00 2 715 68 68 ARG CA C 58.105 0.05 1 716 68 68 ARG CB C 30.130 0.08 1 717 68 68 ARG CG C 27.488 0.08 1 718 68 68 ARG CD C 43.464 0.02 1 719 68 68 ARG N N 117.746 0.00 1 720 69 69 HIS H H 7.935 0.00 1 721 69 69 HIS HA H 4.586 0.00 1 722 69 69 HIS HB2 H 3.382 0.01 2 723 69 69 HIS HB3 H 3.224 0.01 2 724 69 69 HIS HD2 H 7.116 0.00 1 725 69 69 HIS HE1 H 8.158 0.00 1 726 69 69 HIS CA C 57.463 0.04 1 727 69 69 HIS CB C 30.039 0.04 1 728 69 69 HIS CD2 C 120.036 0.00 1 729 69 69 HIS CE1 C 137.587 0.00 1 730 69 69 HIS N N 118.463 0.00 1 731 70 70 VAL H H 7.994 0.00 1 732 70 70 VAL HA H 4.002 0.01 1 733 70 70 VAL HB H 2.158 0.01 1 734 70 70 VAL HG1 H 1.016 0.01 2 735 70 70 VAL HG2 H 0.963 0.00 2 736 70 70 VAL CA C 63.648 0.07 1 737 70 70 VAL CB C 32.302 0.06 1 738 70 70 VAL CG1 C 21.504 0.09 2 739 70 70 VAL CG2 C 21.657 0.05 2 740 70 70 VAL N N 118.700 0.00 1 741 71 71 GLN H H 8.181 0.01 1 742 71 71 GLN HA H 4.314 0.01 1 743 71 71 GLN HB2 H 2.145 0.01 2 744 71 71 GLN HB3 H 2.083 0.01 2 745 71 71 GLN HG2 H 2.436 0.00 2 746 71 71 GLN HG3 H 2.372 0.00 2 747 71 71 GLN HE21 H 6.768 0.00 2 748 71 71 GLN HE22 H 7.374 0.00 2 749 71 71 GLN CA C 56.689 0.04 1 750 71 71 GLN CB C 29.213 0.07 1 751 71 71 GLN CG C 34.144 0.06 1 752 71 71 GLN N N 121.755 0.00 1 753 71 71 GLN NE2 N 111.579 0.07 1 754 72 72 SER H H 8.112 0.00 1 755 72 72 SER HA H 4.420 0.01 1 756 72 72 SER HB2 H 3.943 0.00 2 757 72 72 SER HB3 H 3.913 0.00 2 758 72 72 SER CA C 59.084 0.03 1 759 72 72 SER CB C 63.716 0.04 1 760 72 72 SER N N 116.486 0.00 1 761 73 73 LYS H H 8.136 0.00 1 762 73 73 LYS HA H 4.355 0.01 1 763 73 73 LYS HB2 H 1.880 0.01 2 764 73 73 LYS HB3 H 1.783 0.01 2 765 73 73 LYS HG2 H 1.418 0.00 2 766 73 73 LYS HG3 H 1.447 0.01 2 767 73 73 LYS HD2 H 1.670 0.00 2 768 73 73 LYS HD3 H 1.676 0.00 2 769 73 73 LYS HE2 H 2.987 0.00 2 770 73 73 LYS HE3 H 2.979 0.01 2 771 73 73 LYS CA C 56.504 0.12 1 772 73 73 LYS CB C 32.836 0.03 1 773 73 73 LYS CG C 24.762 0.03 1 774 73 73 LYS CD C 28.977 0.02 1 775 73 73 LYS CE C 41.980 0.01 1 776 73 73 LYS N N 122.850 0.04 1 777 74 74 SER H H 8.150 0.01 1 778 74 74 SER HA H 4.454 0.01 1 779 74 74 SER CA C 58.637 0.11 1 780 74 74 SER CB C 63.744 0.00 1 781 74 74 SER N N 116.307 0.08 1 782 75 75 LEU H H 8.171 0.00 1 783 75 75 LEU HA H 4.409 0.01 1 784 75 75 LEU HB2 H 1.671 0.00 2 785 75 75 LEU HB3 H 1.619 0.00 2 786 75 75 LEU HG H 1.644 0.00 1 787 75 75 LEU HD1 H 0.915 0.01 1 788 75 75 LEU HD2 H 0.861 0.01 1 789 75 75 LEU CA C 55.348 0.06 1 790 75 75 LEU CB C 42.460 0.10 1 791 75 75 LEU CG C 27.147 0.07 1 792 75 75 LEU CD1 C 25.174 0.05 1 793 75 75 LEU CD2 C 23.564 0.05 1 794 75 75 LEU N N 124.078 0.00 1 795 76 76 SER H H 8.174 0.00 1 796 76 76 SER HA H 4.532 0.00 1 797 76 76 SER CA C 58.218 0.12 1 798 76 76 SER CB C 63.853 0.00 1 799 76 76 SER N N 116.061 0.00 1 800 77 77 SER H H 8.230 0.00 1 801 77 77 SER HA H 4.531 0.01 1 802 77 77 SER HB2 H 3.891 0.00 2 803 77 77 SER HB3 H 3.873 0.01 2 804 77 77 SER CA C 58.204 0.05 1 805 77 77 SER CB C 63.878 0.06 1 806 77 77 SER N N 117.900 0.00 1 807 78 78 THR H H 8.118 0.00 1 808 78 78 THR HA H 4.617 0.00 1 809 78 78 THR HB H 4.143 0.01 1 810 78 78 THR HG2 H 1.234 0.01 1 811 78 78 THR CA C 59.849 0.07 1 812 78 78 THR CB C 69.751 0.10 1 813 78 78 THR CG2 C 21.486 0.04 1 814 78 78 THR N N 118.438 0.07 1 815 79 79 PRO HA H 4.410 0.01 1 816 79 79 PRO HB2 H 2.284 0.01 2 817 79 79 PRO HB3 H 1.900 0.01 2 818 79 79 PRO HG2 H 2.034 0.00 2 819 79 79 PRO HG3 H 1.981 0.00 2 820 79 79 PRO HD2 H 3.842 0.01 2 821 79 79 PRO HD3 H 3.695 0.01 2 822 79 79 PRO CA C 63.359 0.08 1 823 79 79 PRO CB C 32.150 0.05 1 824 79 79 PRO CG C 27.526 0.05 1 825 79 79 PRO CD C 51.157 0.06 1 826 80 80 GLN H H 8.401 0.00 1 827 80 80 GLN HA H 4.286 0.00 1 828 80 80 GLN HB2 H 2.072 0.00 2 829 80 80 GLN HB3 H 1.946 0.01 2 830 80 80 GLN HG2 H 2.370 0.00 2 831 80 80 GLN HG3 H 2.378 0.01 2 832 80 80 GLN HE21 H 6.795 0.00 2 833 80 80 GLN HE22 H 7.478 0.00 2 834 80 80 GLN CA C 55.479 0.07 1 835 80 80 GLN CB C 29.728 0.05 1 836 80 80 GLN CG C 33.916 0.03 1 837 80 80 GLN N N 121.174 0.00 1 838 80 80 GLN NE2 N 112.873 0.00 1 839 81 81 ALA H H 8.277 0.00 1 840 81 81 ALA HA H 4.578 0.00 1 841 81 81 ALA HB H 1.349 0.00 1 842 81 81 ALA CA C 50.501 0.05 1 843 81 81 ALA CB C 18.193 0.05 1 844 81 81 ALA N N 127.183 0.09 1 845 82 82 PRO HA H 4.466 0.00 1 846 82 82 PRO HB2 H 2.280 0.01 2 847 82 82 PRO HB3 H 1.896 0.01 2 848 82 82 PRO HG2 H 2.011 0.01 2 849 82 82 PRO HG3 H 2.022 0.00 2 850 82 82 PRO HD2 H 3.790 0.00 2 851 82 82 PRO HD3 H 3.633 0.00 2 852 82 82 PRO CA C 63.009 0.04 1 853 82 82 PRO CB C 32.103 0.02 1 854 82 82 PRO CG C 27.468 0.04 1 855 82 82 PRO CD C 50.544 0.05 1 856 83 83 VAL H H 8.191 0.00 1 857 83 83 VAL HA H 4.079 0.01 1 858 83 83 VAL HB H 2.066 0.00 1 859 83 83 VAL HG1 H 0.946 0.01 2 860 83 83 VAL HG2 H 0.957 0.01 2 861 83 83 VAL CA C 62.414 0.06 1 862 83 83 VAL CB C 32.799 0.10 1 863 83 83 VAL CG1 C 21.200 0.10 2 864 83 83 VAL CG2 C 20.751 0.12 2 865 83 83 VAL N N 120.732 0.12 1 866 84 84 SER H H 8.295 0.00 1 867 84 84 SER HA H 4.491 0.02 1 868 84 84 SER HB2 H 3.867 0.00 2 869 84 84 SER CA C 58.300 0.07 1 870 84 84 SER CB C 63.853 0.00 1 871 84 84 SER N N 119.614 0.05 1 872 85 85 LYS H H 8.288 0.00 1 873 85 85 LYS HA H 4.334 0.00 1 874 85 85 LYS HB2 H 1.846 0.00 2 875 85 85 LYS HB3 H 1.728 0.01 2 876 85 85 LYS HG2 H 1.412 0.00 2 877 85 85 LYS HG3 H 1.413 0.00 2 878 85 85 LYS HD2 H 1.674 0.00 2 879 85 85 LYS HD3 H 1.675 0.00 2 880 85 85 LYS HE2 H 2.987 0.00 2 881 85 85 LYS HE3 H 2.981 0.01 2 882 85 85 LYS CA C 56.238 0.06 1 883 85 85 LYS CB C 33.130 0.07 1 884 85 85 LYS CG C 24.885 0.05 1 885 85 85 LYS CD C 29.033 0.04 1 886 85 85 LYS CE C 42.068 0.05 1 887 85 85 LYS N N 123.826 0.09 1 888 86 86 ARG H H 8.220 0.00 1 889 86 86 ARG HA H 4.304 0.00 1 890 86 86 ARG HB2 H 1.750 0.00 2 891 86 86 ARG HB3 H 1.750 0.00 2 892 86 86 ARG HG2 H 1.640 0.00 2 893 86 86 ARG HG3 H 1.612 0.00 2 894 86 86 ARG HD2 H 3.197 0.00 2 895 86 86 ARG HD3 H 3.197 0.00 2 896 86 86 ARG CA C 56.052 0.01 1 897 86 86 ARG CB C 31.014 0.01 1 898 86 86 ARG CG C 27.208 0.06 1 899 86 86 ARG CD C 43.387 0.01 1 900 86 86 ARG N N 122.736 0.00 1 901 87 87 ARG H H 8.346 0.00 1 902 87 87 ARG HA H 4.306 0.00 1 903 87 87 ARG HB2 H 1.838 0.01 2 904 87 87 ARG HB3 H 1.750 0.00 2 905 87 87 ARG HG2 H 1.639 0.00 2 906 87 87 ARG HG3 H 1.610 0.00 2 907 87 87 ARG HD2 H 3.196 0.00 2 908 87 87 ARG HD3 H 3.197 0.01 2 909 87 87 ARG CA C 56.049 0.04 1 910 87 87 ARG CB C 30.969 0.05 1 911 87 87 ARG CG C 27.182 0.04 1 912 87 87 ARG CD C 43.387 0.01 1 913 87 87 ARG N N 123.555 0.00 1 914 88 88 ALA H H 8.302 0.01 1 915 88 88 ALA HA H 4.302 0.00 1 916 88 88 ALA HB H 1.383 0.00 1 917 88 88 ALA CA C 52.382 0.06 1 918 88 88 ALA CB C 19.412 0.02 1 919 88 88 ALA N N 126.680 0.05 1 920 89 89 ALA H H 7.830 0.00 1 921 89 89 ALA HA H 4.093 0.00 1 922 89 89 ALA HB H 1.316 0.01 1 923 89 89 ALA CA C 53.767 0.05 1 924 89 89 ALA CB C 20.287 0.06 1 925 89 89 ALA N N 129.116 0.00 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1 '1,1,490,490,490' '2,494' stop_ save_