data_25508 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments and structure of Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b. ; _BMRB_accession_number 25508 _BMRB_flat_file_name bmr25508.str _Entry_type original _Submission_date 2015-02-26 _Accession_date 2015-02-26 _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 Tang Changyan . . 2 Yang Fan . . 3 Barnwal 'Ravi P' . . 4 Barnwal Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 430 "13C chemical shifts" 361 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-23 original author . stop_ _Original_release_date 2015-03-23 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N Chemical Shift Assignments and structure of Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tang Changyan . . 2 Yang Fan . . 3 Barnwal 'Ravi P' . . 4 Barnwal Gabriele . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 10388.955 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; MARMIHCAKLGKEAEGLDFP PLPGELGKRLYESVSKQAWQ DWLKQQTMLINENRLNMADP RARQYLMKQTEKYFFGEGAD QASGYVPPAQG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 ARG 4 4 MET 5 5 ILE 6 6 HIS 7 7 CYS 8 8 ALA 9 9 LYS 10 10 LEU 11 11 GLY 12 12 LYS 13 13 GLU 14 14 ALA 15 15 GLU 16 16 GLY 17 17 LEU 18 18 ASP 19 19 PHE 20 20 PRO 21 21 PRO 22 22 LEU 23 23 PRO 24 24 GLY 25 25 GLU 26 26 LEU 27 27 GLY 28 28 LYS 29 29 ARG 30 30 LEU 31 31 TYR 32 32 GLU 33 33 SER 34 34 VAL 35 35 SER 36 36 LYS 37 37 GLN 38 38 ALA 39 39 TRP 40 40 GLN 41 41 ASP 42 42 TRP 43 43 LEU 44 44 LYS 45 45 GLN 46 46 GLN 47 47 THR 48 48 MET 49 49 LEU 50 50 ILE 51 51 ASN 52 52 GLU 53 53 ASN 54 54 ARG 55 55 LEU 56 56 ASN 57 57 MET 58 58 ALA 59 59 ASP 60 60 PRO 61 61 ARG 62 62 ALA 63 63 ARG 64 64 GLN 65 65 TYR 66 66 LEU 67 67 MET 68 68 LYS 69 69 GLN 70 70 THR 71 71 GLU 72 72 LYS 73 73 TYR 74 74 PHE 75 75 PHE 76 76 GLY 77 77 GLU 78 78 GLY 79 79 ALA 80 80 ASP 81 81 GLN 82 82 ALA 83 83 SER 84 84 GLY 85 85 TYR 86 86 VAL 87 87 PRO 88 88 PRO 89 89 ALA 90 90 GLN 91 91 GLY 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 2MZY "1h, 13c, And 15n Chemical Shift Assignments And Structure Of Probable Fe(2+)-trafficking Protein From Burkholderia Pseudomallei" 100.00 91 100.00 100.00 2.90e-60 EMBL CAH36329 "conserved hypothetical protein [Burkholderia pseudomallei K96243]" 100.00 91 100.00 100.00 2.90e-60 EMBL CDU28980 "Probable Fe(2+)-trafficking protein [Burkholderia pseudomallei]" 100.00 91 100.00 100.00 2.90e-60 EMBL CFB53393 "fe trafficking protein [Burkholderia pseudomallei]" 100.00 91 100.00 100.00 2.90e-60 EMBL CFD92754 "fe trafficking protein [Burkholderia pseudomallei]" 100.00 91 100.00 100.00 2.90e-60 EMBL CFD97247 "fe trafficking protein [Burkholderia pseudomallei]" 100.00 91 100.00 100.00 2.90e-60 GB AAU48201 "conserved hypothetical protein [Burkholderia mallei ATCC 23344]" 100.00 91 100.00 100.00 2.90e-60 GB ABA48438 "conserved hypothetical protein [Burkholderia pseudomallei 1710b]" 100.00 91 100.00 100.00 2.90e-60 GB ABC36777 "Protein of unknown function (DUF495) family [Burkholderia thailandensis E264]" 98.90 91 97.78 98.89 9.26e-58 GB ABM51451 "conserved hypothetical protein [Burkholderia mallei SAVP1]" 100.00 91 100.00 100.00 2.90e-60 GB ABN02014 "conserved hypothetical protein [Burkholderia mallei NCTC 10229]" 100.00 91 100.00 100.00 2.90e-60 REF WP_004193961 "MULTISPECIES: Fe(2+)-trafficking protein [Burkholderia]" 100.00 91 100.00 100.00 2.90e-60 REF WP_004539654 "iron transporter [Burkholderia sp. TSV202]" 96.70 88 100.00 100.00 5.48e-58 REF WP_009890128 "Fe(2+)-trafficking protein [Burkholderia thailandensis]" 98.90 91 97.78 98.89 9.26e-58 REF YP_103370 "hypothetical protein BMA1752 [Burkholderia mallei ATCC 23344]" 100.00 91 100.00 100.00 2.90e-60 REF YP_108922 "hypothetical protein BPSL2326 [Burkholderia pseudomallei K96243]" 100.00 91 100.00 100.00 2.90e-60 SP A1V5R9 "RecName: Full=Probable Fe(2+)-trafficking protein" 100.00 91 100.00 100.00 2.90e-60 SP A2SAN1 "RecName: Full=Probable Fe(2+)-trafficking protein" 100.00 91 100.00 100.00 2.90e-60 SP A3MLE3 "RecName: Full=Probable Fe(2+)-trafficking protein" 100.00 91 100.00 100.00 2.90e-60 SP A3NBE8 "RecName: Full=Probable Fe(2+)-trafficking protein" 100.00 91 100.00 100.00 2.90e-60 SP A3NX81 "RecName: Full=Probable Fe(2+)-trafficking protein" 100.00 91 100.00 100.00 2.90e-60 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 $entity b-proteobacteria 320372 Bacteria . Burkholderia pseudomallei 1710b 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 . pET28-AVA 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 1 mM '[U-95% 13C; U-95% 15N]' H2O 90 % 'natural abundance' H2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 temperature 298 . K pH 6.5 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 HA H 4.474 0.006 1 2 1 1 MET HB2 H 2.061 0.002 2 3 1 1 MET HB3 H 1.928 0.001 2 4 1 1 MET HG2 H 2.485 0.000 2 5 1 1 MET HG3 H 2.562 0.008 2 6 1 1 MET C C 175.607 0.000 1 7 1 1 MET CA C 55.096 0.025 1 8 1 1 MET CB C 32.978 0.069 1 9 1 1 MET CG C 32.063 0.018 1 10 1 1 MET N N 122.244 0.032 1 11 2 2 ALA H H 8.203 0.001 1 12 2 2 ALA HA H 4.204 0.000 1 13 2 2 ALA HB H 1.254 0.006 1 14 2 2 ALA C C 176.764 0.000 1 15 2 2 ALA CA C 52.280 0.013 1 16 2 2 ALA CB C 19.494 0.039 1 17 2 2 ALA N N 125.581 0.065 1 18 3 3 ARG H H 8.649 0.001 1 19 3 3 ARG HA H 4.247 0.000 1 20 3 3 ARG HB2 H 1.735 0.000 2 21 3 3 ARG HB3 H 1.545 0.000 2 22 3 3 ARG HG2 H 1.479 0.000 2 23 3 3 ARG HG3 H 1.183 0.000 2 24 3 3 ARG HD2 H 3.204 0.000 2 25 3 3 ARG HD3 H 3.097 0.000 2 26 3 3 ARG C C 174.914 0.000 1 27 3 3 ARG CA C 55.678 0.020 1 28 3 3 ARG CB C 31.276 0.013 1 29 3 3 ARG CG C 28.135 0.000 1 30 3 3 ARG CD C 43.491 0.000 1 31 3 3 ARG N N 123.058 0.026 1 32 4 4 MET H H 8.427 0.001 1 33 4 4 MET HA H 4.966 0.000 1 34 4 4 MET HB2 H 1.919 0.000 2 35 4 4 MET HB3 H 1.659 0.000 2 36 4 4 MET HG2 H 2.399 0.000 2 37 4 4 MET HG3 H 2.558 0.000 2 38 4 4 MET C C 176.144 0.000 1 39 4 4 MET CA C 53.311 0.015 1 40 4 4 MET CB C 32.120 0.025 1 41 4 4 MET CG C 32.245 0.000 1 42 4 4 MET N N 125.010 0.048 1 43 5 5 ILE H H 8.860 0.002 1 44 5 5 ILE HA H 4.623 0.001 1 45 5 5 ILE HB H 1.735 0.008 1 46 5 5 ILE HG12 H 0.793 0.003 2 47 5 5 ILE HG13 H 1.028 0.000 2 48 5 5 ILE HG2 H 0.645 0.000 1 49 5 5 ILE HD1 H 0.464 0.000 1 50 5 5 ILE C C 174.207 0.000 1 51 5 5 ILE CA C 58.353 0.056 1 52 5 5 ILE CB C 42.910 0.047 1 53 5 5 ILE CG1 C 26.173 0.000 1 54 5 5 ILE CG2 C 19.787 0.000 1 55 5 5 ILE CD1 C 14.398 0.000 1 56 5 5 ILE N N 117.850 0.041 1 57 6 6 HIS H H 8.506 0.003 1 58 6 6 HIS HA H 4.301 0.001 1 59 6 6 HIS HB2 H 3.111 0.005 2 60 6 6 HIS HB3 H 2.875 0.009 2 61 6 6 HIS HD2 H 6.851 0.000 1 62 6 6 HIS HE1 H 7.947 0.000 1 63 6 6 HIS C C 173.087 0.000 1 64 6 6 HIS CA C 56.131 0.051 1 65 6 6 HIS CB C 28.508 0.029 1 66 6 6 HIS CD2 C 119.395 0.000 1 67 6 6 HIS CE1 C 136.443 0.000 1 68 6 6 HIS N N 120.378 0.030 1 69 7 7 CYS H H 7.873 0.002 1 70 7 7 CYS HA H 4.154 0.000 1 71 7 7 CYS HB2 H 2.732 0.000 2 72 7 7 CYS HB3 H 2.958 0.000 2 73 7 7 CYS C C 177.621 0.000 1 74 7 7 CYS CA C 61.346 0.009 1 75 7 7 CYS CB C 31.004 0.029 1 76 7 7 CYS N N 131.021 0.037 1 77 8 8 ALA H H 9.543 0.001 1 78 8 8 ALA HA H 4.229 0.000 1 79 8 8 ALA HB H 1.566 0.000 1 80 8 8 ALA C C 178.608 0.000 1 81 8 8 ALA CA C 54.478 0.012 1 82 8 8 ALA CB C 19.264 0.037 1 83 8 8 ALA N N 133.325 0.031 1 84 9 9 LYS H H 9.739 0.002 1 85 9 9 LYS CA C 56.353 0.000 1 86 9 9 LYS CB C 33.619 0.000 1 87 9 9 LYS N N 122.128 0.027 1 88 10 10 LEU HA H 4.194 0.000 1 89 10 10 LEU HB2 H 1.418 0.000 2 90 10 10 LEU HB3 H 1.714 0.000 2 91 10 10 LEU HG H 2.072 0.000 1 92 10 10 LEU HD1 H 0.824 0.000 2 93 10 10 LEU HD2 H 0.809 0.000 2 94 10 10 LEU C C 178.870 0.000 1 95 10 10 LEU CA C 55.934 0.000 1 96 10 10 LEU CB C 42.693 0.000 1 97 10 10 LEU CG C 28.110 0.000 1 98 10 10 LEU CD1 C 22.102 0.000 2 99 10 10 LEU CD2 C 25.695 0.000 2 100 11 11 GLY H H 8.258 0.001 1 101 11 11 GLY HA2 H 3.749 0.000 2 102 11 11 GLY HA3 H 3.797 0.016 2 103 11 11 GLY C C 173.268 0.000 1 104 11 11 GLY CA C 46.756 0.013 1 105 11 11 GLY N N 107.385 0.062 1 106 12 12 LYS H H 6.772 0.006 1 107 12 12 LYS HA H 4.547 0.000 1 108 12 12 LYS HB2 H 1.671 0.000 2 109 12 12 LYS HB3 H 1.846 0.000 2 110 12 12 LYS HG3 H 1.040 0.000 2 111 12 12 LYS HD3 H 1.600 0.000 2 112 12 12 LYS HE3 H 2.885 0.000 2 113 12 12 LYS C C 173.822 0.000 1 114 12 12 LYS CA C 53.523 0.006 1 115 12 12 LYS CB C 35.156 0.001 1 116 12 12 LYS CG C 22.295 0.000 1 117 12 12 LYS CD C 29.305 0.000 1 118 12 12 LYS CE C 42.031 0.000 1 119 12 12 LYS N N 112.456 0.025 1 120 13 13 GLU H H 8.402 0.002 1 121 13 13 GLU HA H 4.874 0.000 1 122 13 13 GLU HB2 H 1.814 0.000 2 123 13 13 GLU HG3 H 1.999 0.000 2 124 13 13 GLU C C 176.290 0.000 1 125 13 13 GLU CA C 56.291 0.044 1 126 13 13 GLU CB C 29.827 0.015 1 127 13 13 GLU CG C 37.501 0.000 1 128 13 13 GLU N N 121.058 0.056 1 129 14 14 ALA H H 9.330 0.001 1 130 14 14 ALA HA H 4.514 0.000 1 131 14 14 ALA HB H 1.385 0.000 1 132 14 14 ALA C C 175.156 0.000 1 133 14 14 ALA CA C 51.437 0.012 1 134 14 14 ALA CB C 23.586 0.021 1 135 14 14 ALA N N 127.978 0.112 1 136 15 15 GLU H H 8.560 0.001 1 137 15 15 GLU HA H 4.573 0.002 1 138 15 15 GLU HB2 H 1.945 0.000 2 139 15 15 GLU HG2 H 2.375 0.000 2 140 15 15 GLU HG3 H 2.511 0.000 2 141 15 15 GLU C C 178.292 0.000 1 142 15 15 GLU CA C 57.645 0.061 1 143 15 15 GLU CB C 30.016 0.033 1 144 15 15 GLU CG C 36.721 0.014 1 145 15 15 GLU N N 120.272 0.030 1 146 16 16 GLY H H 9.236 0.001 1 147 16 16 GLY HA2 H 3.406 0.002 2 148 16 16 GLY HA3 H 4.148 0.002 2 149 16 16 GLY C C 172.877 0.000 1 150 16 16 GLY CA C 44.636 0.050 1 151 16 16 GLY N N 113.246 0.024 1 152 17 17 LEU H H 9.482 0.001 1 153 17 17 LEU HA H 3.960 0.001 1 154 17 17 LEU HB2 H 1.454 0.000 2 155 17 17 LEU HB3 H 1.328 0.000 2 156 17 17 LEU HG H 1.664 0.000 1 157 17 17 LEU HD1 H 0.742 0.000 2 158 17 17 LEU HD2 H 0.270 0.002 2 159 17 17 LEU C C 177.457 0.000 1 160 17 17 LEU CA C 55.375 0.040 1 161 17 17 LEU CB C 43.355 0.004 1 162 17 17 LEU CG C 27.006 0.000 1 163 17 17 LEU CD1 C 23.468 0.000 2 164 17 17 LEU CD2 C 25.195 0.019 2 165 17 17 LEU N N 120.058 0.014 1 166 18 18 ASP H H 8.848 0.001 1 167 18 18 ASP HA H 4.531 0.000 1 168 18 18 ASP HB2 H 2.435 0.000 2 169 18 18 ASP HB3 H 2.705 0.000 2 170 18 18 ASP C C 175.929 0.000 1 171 18 18 ASP CA C 56.544 0.026 1 172 18 18 ASP CB C 41.655 0.002 1 173 18 18 ASP N N 118.600 0.033 1 174 19 19 PHE H H 7.108 0.001 1 175 19 19 PHE CA C 55.070 0.000 1 176 19 19 PHE CB C 38.588 0.000 1 177 19 19 PHE N N 113.195 0.029 1 178 21 21 PRO HA H 4.357 0.002 1 179 21 21 PRO HB2 H 1.545 0.001 2 180 21 21 PRO HB3 H 1.648 0.000 2 181 21 21 PRO HG2 H 0.456 0.005 2 182 21 21 PRO HG3 H 0.891 0.000 2 183 21 21 PRO HD2 H 3.657 0.000 2 184 21 21 PRO HD3 H 3.542 0.000 2 185 21 21 PRO C C 174.627 0.000 1 186 21 21 PRO CA C 63.914 0.075 1 187 21 21 PRO CB C 31.431 0.007 1 188 21 21 PRO CG C 26.677 0.088 1 189 21 21 PRO CD C 50.206 0.000 1 190 22 22 LEU H H 6.788 0.001 1 191 22 22 LEU CA C 51.462 0.000 1 192 22 22 LEU CB C 46.011 0.000 1 193 22 22 LEU N N 117.643 0.018 1 194 24 24 GLY H H 8.367 0.001 1 195 24 24 GLY HA2 H 3.883 0.000 2 196 24 24 GLY HA3 H 4.061 0.000 2 197 24 24 GLY C C 175.297 0.000 1 198 24 24 GLY CA C 45.381 0.023 1 199 24 24 GLY N N 105.443 0.031 1 200 25 25 GLU H H 8.737 0.001 1 201 25 25 GLU HA H 3.887 0.004 1 202 25 25 GLU HB2 H 1.962 0.000 2 203 25 25 GLU HG3 H 2.247 0.000 2 204 25 25 GLU C C 179.015 0.000 1 205 25 25 GLU CA C 59.283 0.064 1 206 25 25 GLU CB C 29.176 0.014 1 207 25 25 GLU CG C 35.475 0.000 1 208 25 25 GLU N N 122.031 0.021 1 209 26 26 LEU H H 8.852 0.003 1 210 26 26 LEU HA H 4.104 0.003 1 211 26 26 LEU HB2 H 1.714 0.000 2 212 26 26 LEU HB3 H 1.650 0.000 2 213 26 26 LEU HD1 H 1.042 0.001 2 214 26 26 LEU HD2 H 1.017 0.000 2 215 26 26 LEU C C 178.836 0.000 1 216 26 26 LEU CA C 57.981 0.006 1 217 26 26 LEU CB C 40.939 0.004 1 218 26 26 LEU CD1 C 22.998 0.074 2 219 26 26 LEU CD2 C 27.163 0.000 2 220 26 26 LEU N N 120.531 0.040 1 221 27 27 GLY H H 6.894 0.003 1 222 27 27 GLY HA2 H 4.314 0.000 2 223 27 27 GLY HA3 H 3.284 0.000 2 224 27 27 GLY C C 175.874 0.000 1 225 27 27 GLY CA C 48.024 0.002 1 226 27 27 GLY N N 102.599 0.024 1 227 28 28 LYS H H 7.449 0.001 1 228 28 28 LYS HA H 3.914 0.000 1 229 28 28 LYS HB3 H 1.863 0.000 2 230 28 28 LYS C C 177.965 0.000 1 231 28 28 LYS CA C 59.844 0.006 1 232 28 28 LYS CB C 32.169 0.013 1 233 28 28 LYS CG C 25.002 0.000 1 234 28 28 LYS CD C 29.562 0.000 1 235 28 28 LYS N N 122.738 0.017 1 236 29 29 ARG H H 8.194 0.003 1 237 29 29 ARG HA H 3.998 0.012 1 238 29 29 ARG HB2 H 1.628 0.000 2 239 29 29 ARG HB3 H 1.726 0.000 2 240 29 29 ARG HG2 H 1.628 0.000 2 241 29 29 ARG HG3 H 1.261 0.001 2 242 29 29 ARG HD2 H 2.711 0.001 2 243 29 29 ARG HD3 H 2.376 0.000 2 244 29 29 ARG CA C 59.876 0.003 1 245 29 29 ARG CB C 30.829 0.000 1 246 29 29 ARG CG C 26.966 0.057 1 247 29 29 ARG CD C 43.606 0.029 1 248 29 29 ARG N N 119.988 0.059 1 249 30 30 LEU H H 8.333 0.002 1 250 30 30 LEU HA H 3.849 0.003 1 251 30 30 LEU HB2 H 0.651 0.000 2 252 30 30 LEU HB3 H 1.702 0.000 2 253 30 30 LEU HG H 1.871 0.000 1 254 30 30 LEU HD1 H 0.338 0.002 2 255 30 30 LEU HD2 H 0.595 0.000 2 256 30 30 LEU C C 177.351 0.000 1 257 30 30 LEU CA C 58.068 0.060 1 258 30 30 LEU CB C 41.547 0.000 1 259 30 30 LEU CG C 26.839 0.000 1 260 30 30 LEU CD1 C 24.422 0.060 2 261 30 30 LEU CD2 C 28.612 0.000 2 262 30 30 LEU N N 119.547 0.066 1 263 31 31 TYR H H 8.106 0.001 1 264 31 31 TYR HA H 3.895 0.000 1 265 31 31 TYR HB2 H 3.281 0.000 2 266 31 31 TYR HB3 H 2.688 0.000 2 267 31 31 TYR HD1 H 6.554 0.000 3 268 31 31 TYR HD2 H 6.554 0.000 3 269 31 31 TYR HE1 H 6.548 0.000 3 270 31 31 TYR HE2 H 6.548 0.000 3 271 31 31 TYR C C 178.434 0.000 1 272 31 31 TYR CA C 61.391 0.019 1 273 31 31 TYR CB C 39.083 0.027 1 274 31 31 TYR CD1 C 132.256 0.000 3 275 31 31 TYR CD2 C 132.256 0.000 3 276 31 31 TYR CE1 C 118.355 0.000 3 277 31 31 TYR CE2 C 118.355 0.000 3 278 31 31 TYR N N 118.033 0.022 1 279 32 32 GLU H H 8.260 0.001 1 280 32 32 GLU HA H 3.926 0.000 1 281 32 32 GLU HB2 H 2.088 0.000 2 282 32 32 GLU HG3 H 2.571 0.000 2 283 32 32 GLU C C 178.370 0.000 1 284 32 32 GLU CA C 58.603 0.014 1 285 32 32 GLU CB C 30.580 0.007 1 286 32 32 GLU CG C 36.475 0.000 1 287 32 32 GLU N N 117.126 0.027 1 288 33 33 SER H H 7.553 0.003 1 289 33 33 SER HA H 4.910 0.000 1 290 33 33 SER HB2 H 4.099 0.000 2 291 33 33 SER HB3 H 4.027 0.000 2 292 33 33 SER C C 171.776 0.000 1 293 33 33 SER CA C 60.399 0.041 1 294 33 33 SER CB C 67.057 0.038 1 295 33 33 SER N N 108.887 0.030 1 296 34 34 VAL H H 8.396 0.002 1 297 34 34 VAL CA C 61.287 0.000 1 298 34 34 VAL CB C 34.048 0.000 1 299 34 34 VAL N N 120.097 0.021 1 300 35 35 SER HA H 4.107 0.000 1 301 35 35 SER HB2 H 3.864 0.000 2 302 35 35 SER HB3 H 4.403 0.000 2 303 35 35 SER C C 174.321 0.000 1 304 35 35 SER CA C 58.771 0.000 1 305 35 35 SER CB C 66.899 0.000 1 306 36 36 LYS H H 8.562 0.001 1 307 36 36 LYS HA H 4.016 0.000 1 308 36 36 LYS HB3 H 1.751 0.000 2 309 36 36 LYS C C 179.407 0.000 1 310 36 36 LYS CA C 60.728 0.019 1 311 36 36 LYS CB C 32.746 0.002 1 312 36 36 LYS CG C 26.108 0.000 1 313 36 36 LYS CE C 41.868 0.000 1 314 36 36 LYS N N 119.115 0.046 1 315 37 37 GLN H H 8.958 0.001 1 316 37 37 GLN HA H 3.970 0.000 1 317 37 37 GLN HB2 H 1.887 0.000 2 318 37 37 GLN HB3 H 2.162 0.000 2 319 37 37 GLN HG2 H 2.360 0.000 2 320 37 37 GLN HG3 H 2.332 0.000 2 321 37 37 GLN HE21 H 7.791 0.001 2 322 37 37 GLN HE22 H 6.843 0.000 2 323 37 37 GLN C C 177.580 0.000 1 324 37 37 GLN CA C 59.134 0.016 1 325 37 37 GLN CB C 28.534 0.027 1 326 37 37 GLN CG C 33.322 0.057 1 327 37 37 GLN CD C 180.018 0.000 1 328 37 37 GLN N N 118.142 0.039 1 329 37 37 GLN NE2 N 113.871 0.004 1 330 38 38 ALA H H 8.233 0.001 1 331 38 38 ALA HA H 4.409 0.000 1 332 38 38 ALA HB H 1.693 0.000 1 333 38 38 ALA C C 181.081 0.000 1 334 38 38 ALA CA C 55.065 0.014 1 335 38 38 ALA CB C 19.574 0.004 1 336 38 38 ALA N N 121.173 0.027 1 337 39 39 TRP H H 8.891 0.002 1 338 39 39 TRP HA H 4.898 0.000 1 339 39 39 TRP HB2 H 3.259 0.000 2 340 39 39 TRP HB3 H 3.469 0.000 2 341 39 39 TRP HD1 H 7.176 0.000 1 342 39 39 TRP HE3 H 7.344 0.000 1 343 39 39 TRP HZ2 H 7.579 0.000 1 344 39 39 TRP C C 176.886 0.000 1 345 39 39 TRP CA C 60.403 0.002 1 346 39 39 TRP CB C 30.640 0.036 1 347 39 39 TRP CD1 C 127.087 0.000 1 348 39 39 TRP CE3 C 119.830 0.000 1 349 39 39 TRP CZ2 C 114.953 0.000 1 350 39 39 TRP N N 121.046 0.032 1 351 40 40 GLN H H 8.541 0.002 1 352 40 40 GLN HA H 3.715 0.001 1 353 40 40 GLN HB2 H 2.279 0.000 2 354 40 40 GLN HB3 H 2.119 0.000 2 355 40 40 GLN HG2 H 2.528 0.000 2 356 40 40 GLN HG3 H 2.593 0.000 2 357 40 40 GLN HE21 H 6.941 0.001 2 358 40 40 GLN HE22 H 7.531 0.001 2 359 40 40 GLN C C 179.512 0.000 1 360 40 40 GLN CA C 59.159 0.065 1 361 40 40 GLN CB C 27.821 0.009 1 362 40 40 GLN CG C 34.203 0.000 1 363 40 40 GLN CD C 180.146 0.000 1 364 40 40 GLN N N 117.010 0.025 1 365 40 40 GLN NE2 N 111.862 0.009 1 366 41 41 ASP H H 8.119 0.001 1 367 41 41 ASP HA H 4.396 0.000 1 368 41 41 ASP HB2 H 2.646 0.000 2 369 41 41 ASP HB3 H 2.970 0.000 2 370 41 41 ASP C C 179.637 0.000 1 371 41 41 ASP CA C 57.571 0.009 1 372 41 41 ASP CB C 40.205 0.042 1 373 41 41 ASP N N 120.036 0.019 1 374 42 42 TRP H H 8.015 0.001 1 375 42 42 TRP HA H 3.992 0.000 1 376 42 42 TRP HB2 H 3.087 0.000 2 377 42 42 TRP HB3 H 3.223 0.000 2 378 42 42 TRP C C 176.559 0.000 1 379 42 42 TRP CA C 58.825 0.073 1 380 42 42 TRP CB C 30.101 0.005 1 381 42 42 TRP N N 123.295 0.021 1 382 43 43 LEU H H 8.027 0.002 1 383 43 43 LEU HA H 3.073 0.002 1 384 43 43 LEU HB2 H 1.059 0.000 2 385 43 43 LEU HB3 H 1.578 0.000 2 386 43 43 LEU HG H 0.940 0.000 1 387 43 43 LEU HD1 H 0.730 0.000 2 388 43 43 LEU HD2 H 0.436 0.002 2 389 43 43 LEU C C 180.127 0.000 1 390 43 43 LEU CA C 57.710 0.033 1 391 43 43 LEU CB C 40.675 0.010 1 392 43 43 LEU CG C 27.398 0.000 1 393 43 43 LEU CD1 C 25.528 0.000 2 394 43 43 LEU CD2 C 21.629 0.024 2 395 43 43 LEU N N 118.444 0.032 1 396 44 44 LYS H H 7.065 0.004 1 397 44 44 LYS HA H 3.871 0.002 1 398 44 44 LYS HB3 H 1.797 0.007 2 399 44 44 LYS HG3 H 1.296 0.004 2 400 44 44 LYS HD3 H 1.598 0.003 2 401 44 44 LYS HE3 H 2.901 0.000 2 402 44 44 LYS C C 179.010 0.000 1 403 44 44 LYS CA C 59.496 0.075 1 404 44 44 LYS CB C 32.301 0.091 1 405 44 44 LYS CG C 25.130 0.001 1 406 44 44 LYS CD C 29.309 0.056 1 407 44 44 LYS CE C 41.933 0.000 1 408 44 44 LYS N N 117.577 0.026 1 409 45 45 GLN H H 7.033 0.002 1 410 45 45 GLN HA H 3.834 0.001 1 411 45 45 GLN HB3 H 1.657 0.000 2 412 45 45 GLN HG2 H 2.086 0.000 2 413 45 45 GLN HG3 H 2.173 0.000 2 414 45 45 GLN HE21 H 7.001 0.000 2 415 45 45 GLN HE22 H 6.611 0.002 2 416 45 45 GLN C C 177.807 0.000 1 417 45 45 GLN CA C 57.760 0.045 1 418 45 45 GLN CB C 27.623 0.018 1 419 45 45 GLN CG C 33.417 0.008 1 420 45 45 GLN CD C 178.713 0.001 1 421 45 45 GLN N N 120.755 0.035 1 422 45 45 GLN NE2 N 113.911 0.020 1 423 46 46 GLN H H 8.346 0.002 1 424 46 46 GLN HA H 3.065 0.005 1 425 46 46 GLN HB2 H 0.798 0.000 2 426 46 46 GLN HB3 H 1.402 0.000 2 427 46 46 GLN HG2 H 1.703 0.000 2 428 46 46 GLN HG3 H 1.880 0.000 2 429 46 46 GLN C C 177.167 0.000 1 430 46 46 GLN CA C 59.136 0.029 1 431 46 46 GLN CB C 28.416 0.089 1 432 46 46 GLN CG C 35.371 0.027 1 433 46 46 GLN N N 120.768 0.022 1 434 47 47 THR H H 7.629 0.001 1 435 47 47 THR HA H 3.690 0.000 1 436 47 47 THR HB H 4.044 0.007 1 437 47 47 THR HG2 H 1.114 0.000 1 438 47 47 THR C C 175.615 0.000 1 439 47 47 THR CA C 66.804 0.003 1 440 47 47 THR CB C 68.895 0.090 1 441 47 47 THR CG2 C 21.557 0.000 1 442 47 47 THR N N 114.925 0.024 1 443 48 48 MET H H 7.077 0.001 1 444 48 48 MET HA H 4.117 0.000 1 445 48 48 MET HB2 H 2.444 0.000 2 446 48 48 MET HB3 H 2.586 0.001 2 447 48 48 MET HG3 H 2.070 0.004 2 448 48 48 MET C C 177.928 0.000 1 449 48 48 MET CA C 59.041 0.054 1 450 48 48 MET CB C 31.985 0.004 1 451 48 48 MET CG C 29.890 0.000 1 452 48 48 MET N N 120.050 0.026 1 453 49 49 LEU H H 7.982 0.001 1 454 49 49 LEU HA H 3.991 0.000 1 455 49 49 LEU HB2 H 1.880 0.002 2 456 49 49 LEU HB3 H 1.402 0.007 2 457 49 49 LEU HG H 1.687 0.000 1 458 49 49 LEU HD1 H 0.863 0.000 2 459 49 49 LEU HD2 H 0.876 0.000 2 460 49 49 LEU C C 180.284 0.000 1 461 49 49 LEU CA C 58.157 0.008 1 462 49 49 LEU CB C 42.723 0.049 1 463 49 49 LEU CG C 26.976 0.000 1 464 49 49 LEU CD1 C 25.747 0.000 2 465 49 49 LEU CD2 C 23.493 0.000 2 466 49 49 LEU N N 120.156 0.063 1 467 50 50 ILE H H 8.275 0.002 1 468 50 50 ILE HA H 3.487 0.007 1 469 50 50 ILE HB H 1.855 0.000 1 470 50 50 ILE HG12 H 1.769 0.000 2 471 50 50 ILE HG13 H 1.012 0.000 2 472 50 50 ILE HG2 H 0.917 0.000 1 473 50 50 ILE HD1 H 0.807 0.004 1 474 50 50 ILE C C 178.074 0.000 1 475 50 50 ILE CA C 65.734 0.001 1 476 50 50 ILE CB C 38.622 0.054 1 477 50 50 ILE CG1 C 30.518 0.015 1 478 50 50 ILE CG2 C 16.896 0.042 1 479 50 50 ILE CD1 C 14.482 0.078 1 480 50 50 ILE N N 119.987 0.039 1 481 51 51 ASN H H 7.902 0.002 1 482 51 51 ASN HA H 4.493 0.000 1 483 51 51 ASN HB2 H 2.826 0.000 2 484 51 51 ASN HD21 H 6.871 0.000 2 485 51 51 ASN HD22 H 7.554 0.001 2 486 51 51 ASN C C 178.621 0.000 1 487 51 51 ASN CA C 55.787 0.031 1 488 51 51 ASN CB C 38.273 0.042 1 489 51 51 ASN CG C 175.882 0.001 1 490 51 51 ASN N N 117.331 0.047 1 491 51 51 ASN ND2 N 112.297 0.007 1 492 52 52 GLU H H 8.958 0.001 1 493 52 52 GLU HA H 4.006 0.000 1 494 52 52 GLU HB2 H 2.119 0.000 2 495 52 52 GLU HB3 H 2.278 0.000 2 496 52 52 GLU HG2 H 2.527 0.000 2 497 52 52 GLU HG3 H 2.600 0.000 2 498 52 52 GLU C C 177.628 0.000 1 499 52 52 GLU CA C 59.034 0.040 1 500 52 52 GLU CB C 29.714 0.000 1 501 52 52 GLU CG C 33.791 0.000 1 502 52 52 GLU N N 120.128 0.011 1 503 53 53 ASN H H 7.535 0.003 1 504 53 53 ASN HA H 4.666 0.000 1 505 53 53 ASN HB2 H 2.541 0.000 2 506 53 53 ASN HB3 H 2.662 0.000 2 507 53 53 ASN HD21 H 7.331 0.001 2 508 53 53 ASN HD22 H 7.524 0.000 2 509 53 53 ASN C C 173.022 0.000 1 510 53 53 ASN CA C 53.416 0.054 1 511 53 53 ASN CB C 38.938 0.052 1 512 53 53 ASN CG C 177.232 0.001 1 513 53 53 ASN N N 112.872 0.158 1 514 53 53 ASN ND2 N 114.277 0.021 1 515 54 54 ARG H H 7.696 0.001 1 516 54 54 ARG HA H 3.975 0.000 1 517 54 54 ARG HB2 H 1.849 0.000 2 518 54 54 ARG HB3 H 1.550 0.000 2 519 54 54 ARG HD2 H 3.168 0.002 2 520 54 54 ARG C C 176.170 0.000 1 521 54 54 ARG CA C 56.615 0.026 1 522 54 54 ARG CB C 27.180 0.159 1 523 54 54 ARG CD C 43.324 0.000 1 524 54 54 ARG N N 118.579 0.026 1 525 55 55 LEU H H 7.927 0.002 1 526 55 55 LEU HA H 4.097 0.002 1 527 55 55 LEU HB2 H 1.205 0.000 2 528 55 55 LEU HB3 H 1.671 0.000 2 529 55 55 LEU HG H 1.571 0.004 1 530 55 55 LEU HD1 H 0.894 0.001 2 531 55 55 LEU HD2 H 0.667 0.000 2 532 55 55 LEU C C 176.242 0.000 1 533 55 55 LEU CA C 55.099 0.040 1 534 55 55 LEU CB C 42.694 0.033 1 535 55 55 LEU CG C 27.058 0.000 1 536 55 55 LEU CD1 C 25.793 0.024 2 537 55 55 LEU CD2 C 22.651 0.000 2 538 55 55 LEU N N 116.705 0.072 1 539 56 56 ASN H H 8.530 0.002 1 540 56 56 ASN HA H 4.708 0.000 1 541 56 56 ASN HB2 H 2.789 0.000 2 542 56 56 ASN HB3 H 3.108 0.000 2 543 56 56 ASN HD21 H 6.987 0.001 2 544 56 56 ASN HD22 H 7.724 0.000 2 545 56 56 ASN C C 176.058 0.000 1 546 56 56 ASN CA C 51.440 0.019 1 547 56 56 ASN CB C 38.554 0.057 1 548 56 56 ASN CG C 177.514 0.001 1 549 56 56 ASN N N 120.616 0.037 1 550 56 56 ASN ND2 N 111.483 0.014 1 551 57 57 MET H H 8.628 0.001 1 552 57 57 MET HA H 4.341 0.000 1 553 57 57 MET HB2 H 2.092 0.000 2 554 57 57 MET HB3 H 1.929 0.000 2 555 57 57 MET HG2 H 2.726 0.000 2 556 57 57 MET HG3 H 2.373 0.000 2 557 57 57 MET C C 176.694 0.000 1 558 57 57 MET CA C 55.717 0.013 1 559 57 57 MET CB C 30.266 0.057 1 560 57 57 MET CG C 32.255 0.007 1 561 57 57 MET N N 121.659 0.025 1 562 58 58 ALA H H 7.988 0.003 1 563 58 58 ALA HA H 4.267 0.000 1 564 58 58 ALA HB H 1.369 0.000 1 565 58 58 ALA C C 177.625 0.000 1 566 58 58 ALA CA C 52.643 0.045 1 567 58 58 ALA CB C 18.667 0.018 1 568 58 58 ALA N N 120.515 0.093 1 569 59 59 ASP H H 8.024 0.002 1 570 59 59 ASP CA C 50.871 0.000 1 571 59 59 ASP CB C 42.450 0.000 1 572 59 59 ASP N N 121.926 0.032 1 573 60 60 PRO HA H 4.186 0.001 1 574 60 60 PRO HB2 H 2.016 0.000 2 575 60 60 PRO HB3 H 2.420 0.006 2 576 60 60 PRO HG2 H 2.097 0.000 2 577 60 60 PRO HD3 H 4.105 0.001 2 578 60 60 PRO C C 179.232 0.000 1 579 60 60 PRO CA C 65.347 0.094 1 580 60 60 PRO CB C 32.399 0.045 1 581 60 60 PRO CG C 27.432 0.000 1 582 60 60 PRO CD C 51.431 0.000 1 583 61 61 ARG H H 8.597 0.001 1 584 61 61 ARG HA H 4.107 0.002 1 585 61 61 ARG HB2 H 1.883 0.000 2 586 61 61 ARG HG2 H 1.697 0.000 2 587 61 61 ARG HG3 H 1.740 0.003 2 588 61 61 ARG HD2 H 3.242 0.001 2 589 61 61 ARG HD3 H 3.199 0.000 2 590 61 61 ARG C C 179.817 0.000 1 591 61 61 ARG CA C 59.098 0.004 1 592 61 61 ARG CB C 29.670 0.004 1 593 61 61 ARG CG C 27.400 0.000 1 594 61 61 ARG CD C 43.202 0.011 1 595 61 61 ARG N N 117.390 0.025 1 596 62 62 ALA H H 7.597 0.001 1 597 62 62 ALA HA H 4.201 0.000 1 598 62 62 ALA HB H 1.640 0.000 1 599 62 62 ALA C C 179.726 0.000 1 600 62 62 ALA CA C 55.011 0.017 1 601 62 62 ALA CB C 19.251 0.014 1 602 62 62 ALA N N 124.172 0.014 1 603 63 63 ARG H H 7.640 0.006 1 604 63 63 ARG HA H 3.985 0.000 1 605 63 63 ARG HB2 H 1.959 0.000 2 606 63 63 ARG HB3 H 2.007 0.000 2 607 63 63 ARG HG2 H 1.854 0.000 2 608 63 63 ARG HG3 H 1.567 0.000 2 609 63 63 ARG HD2 H 3.216 0.000 2 610 63 63 ARG HD3 H 3.377 0.004 2 611 63 63 ARG C C 179.234 0.000 1 612 63 63 ARG CA C 60.029 0.070 1 613 63 63 ARG CB C 29.806 0.039 1 614 63 63 ARG CG C 28.259 0.000 1 615 63 63 ARG CD C 43.530 0.057 1 616 63 63 ARG N N 116.483 0.030 1 617 64 64 GLN H H 8.114 0.003 1 618 64 64 GLN HA H 4.095 0.000 1 619 64 64 GLN HB3 H 2.184 0.001 2 620 64 64 GLN HG2 H 2.459 0.000 2 621 64 64 GLN HG3 H 2.501 0.000 2 622 64 64 GLN HE21 H 7.480 0.001 2 623 64 64 GLN HE22 H 6.883 0.001 2 624 64 64 GLN C C 178.261 0.000 1 625 64 64 GLN CA C 59.183 0.006 1 626 64 64 GLN CB C 28.266 0.051 1 627 64 64 GLN CG C 33.941 0.000 1 628 64 64 GLN CD C 179.981 0.000 1 629 64 64 GLN N N 119.143 0.025 1 630 64 64 GLN NE2 N 111.524 0.029 1 631 65 65 TYR H H 7.929 0.001 1 632 65 65 TYR HA H 4.321 0.000 1 633 65 65 TYR HB3 H 3.260 0.000 2 634 65 65 TYR HD1 H 7.067 0.000 3 635 65 65 TYR HD2 H 7.067 0.000 3 636 65 65 TYR HE1 H 6.658 0.000 3 637 65 65 TYR HE2 H 6.658 0.000 3 638 65 65 TYR C C 180.478 0.000 1 639 65 65 TYR CA C 61.407 0.009 1 640 65 65 TYR CB C 37.831 0.002 1 641 65 65 TYR CD1 C 133.381 0.000 3 642 65 65 TYR CD2 C 133.381 0.000 3 643 65 65 TYR CE1 C 118.124 0.000 3 644 65 65 TYR CE2 C 118.124 0.000 3 645 65 65 TYR N N 121.413 0.019 1 646 66 66 LEU H H 8.328 0.003 1 647 66 66 LEU HA H 3.870 0.003 1 648 66 66 LEU HB2 H 1.897 0.000 2 649 66 66 LEU HB3 H 1.786 0.000 2 650 66 66 LEU HG H 1.923 0.000 1 651 66 66 LEU HD1 H 0.895 0.001 2 652 66 66 LEU HD2 H 0.904 0.000 2 653 66 66 LEU C C 180.847 0.000 1 654 66 66 LEU CA C 57.959 0.065 1 655 66 66 LEU CB C 41.522 0.032 1 656 66 66 LEU CG C 27.261 0.087 1 657 66 66 LEU CD1 C 23.736 0.006 2 658 66 66 LEU CD2 C 25.315 0.000 2 659 66 66 LEU N N 119.499 0.066 1 660 67 67 MET H H 8.480 0.003 1 661 67 67 MET HA H 4.100 0.004 1 662 67 67 MET HB2 H 2.369 0.000 2 663 67 67 MET HB3 H 2.145 0.000 2 664 67 67 MET HG2 H 2.823 0.000 2 665 67 67 MET HG3 H 2.644 0.004 2 666 67 67 MET C C 178.402 0.000 1 667 67 67 MET CA C 59.693 0.061 1 668 67 67 MET CB C 32.202 0.008 1 669 67 67 MET CG C 32.811 0.000 1 670 67 67 MET N N 122.316 0.042 1 671 68 68 LYS H H 8.024 0.001 1 672 68 68 LYS HA H 4.160 0.000 1 673 68 68 LYS HB2 H 1.868 0.000 2 674 68 68 LYS HB3 H 1.986 0.000 2 675 68 68 LYS HG2 H 1.513 0.000 2 676 68 68 LYS HD3 H 1.698 0.003 2 677 68 68 LYS HE3 H 2.926 0.000 2 678 68 68 LYS C C 179.963 0.000 1 679 68 68 LYS CA C 58.857 0.037 1 680 68 68 LYS CB C 31.276 0.036 1 681 68 68 LYS CG C 24.788 0.031 1 682 68 68 LYS CD C 28.347 0.070 1 683 68 68 LYS CE C 41.684 0.000 1 684 68 68 LYS N N 120.460 0.032 1 685 69 69 GLN H H 8.281 0.003 1 686 69 69 GLN HA H 3.858 0.001 1 687 69 69 GLN HB2 H 1.971 0.000 2 688 69 69 GLN HB3 H 2.229 0.000 2 689 69 69 GLN HG3 H 1.858 0.000 2 690 69 69 GLN HE21 H 7.105 0.000 2 691 69 69 GLN HE22 H 6.761 0.000 2 692 69 69 GLN C C 178.013 0.000 1 693 69 69 GLN CA C 58.097 0.089 1 694 69 69 GLN CB C 27.601 0.044 1 695 69 69 GLN CG C 33.308 0.007 1 696 69 69 GLN CD C 179.201 0.001 1 697 69 69 GLN N N 117.834 0.031 1 698 69 69 GLN NE2 N 111.178 0.011 1 699 70 70 THR H H 8.245 0.002 1 700 70 70 THR HA H 2.666 0.000 1 701 70 70 THR HB H 4.507 0.000 1 702 70 70 THR HG2 H 1.170 0.000 1 703 70 70 THR C C 175.189 0.000 1 704 70 70 THR CA C 66.732 0.003 1 705 70 70 THR CB C 68.451 0.122 1 706 70 70 THR CG2 C 21.528 0.000 1 707 70 70 THR N N 119.066 0.022 1 708 71 71 GLU H H 7.872 0.004 1 709 71 71 GLU HA H 3.873 0.001 1 710 71 71 GLU HB2 H 2.210 0.016 2 711 71 71 GLU HB3 H 2.266 0.000 2 712 71 71 GLU HG3 H 2.311 0.000 2 713 71 71 GLU C C 177.903 0.000 1 714 71 71 GLU CA C 60.325 0.060 1 715 71 71 GLU CB C 30.065 0.028 1 716 71 71 GLU CG C 36.621 0.000 1 717 71 71 GLU N N 121.112 0.010 1 718 72 72 LYS H H 7.932 0.002 1 719 72 72 LYS HA H 3.853 0.000 1 720 72 72 LYS HB3 H 1.738 0.006 2 721 72 72 LYS HG3 H 1.415 0.010 2 722 72 72 LYS HD3 H 1.590 0.000 2 723 72 72 LYS HE3 H 2.902 0.000 2 724 72 72 LYS C C 178.447 0.000 1 725 72 72 LYS CA C 59.199 0.002 1 726 72 72 LYS CB C 32.705 0.028 1 727 72 72 LYS CG C 25.124 0.024 1 728 72 72 LYS CD C 29.531 0.000 1 729 72 72 LYS CE C 41.932 0.000 1 730 72 72 LYS N N 118.112 0.022 1 731 73 73 TYR H H 7.800 0.003 1 732 73 73 TYR HA H 3.704 0.000 1 733 73 73 TYR HB2 H 1.826 0.000 2 734 73 73 TYR HB3 H 2.495 0.000 2 735 73 73 TYR C C 176.953 0.000 1 736 73 73 TYR CA C 61.540 0.060 1 737 73 73 TYR CB C 38.266 0.049 1 738 73 73 TYR N N 119.703 0.065 1 739 74 74 PHE H H 7.139 0.002 1 740 74 74 PHE HA H 3.886 0.000 1 741 74 74 PHE HB2 H 1.561 0.000 2 742 74 74 PHE HB3 H 1.665 0.000 2 743 74 74 PHE C C 176.300 0.000 1 744 74 74 PHE CA C 61.784 0.088 1 745 74 74 PHE CB C 39.690 0.064 1 746 74 74 PHE N N 111.749 0.031 1 747 75 75 PHE H H 8.275 0.001 1 748 75 75 PHE HA H 5.009 0.000 1 749 75 75 PHE HB2 H 2.806 0.000 2 750 75 75 PHE HB3 H 3.422 0.000 2 751 75 75 PHE HD1 H 7.264 0.000 3 752 75 75 PHE HD2 H 7.264 0.000 3 753 75 75 PHE HE1 H 6.985 0.000 3 754 75 75 PHE HE2 H 6.985 0.000 3 755 75 75 PHE C C 176.448 0.000 1 756 75 75 PHE CA C 56.575 0.026 1 757 75 75 PHE CB C 40.353 0.013 1 758 75 75 PHE CD1 C 132.571 0.000 3 759 75 75 PHE CD2 C 132.571 0.000 3 760 75 75 PHE CE1 C 130.033 0.000 3 761 75 75 PHE CE2 C 130.033 0.000 3 762 75 75 PHE N N 114.845 0.024 1 763 76 76 GLY H H 7.836 0.002 1 764 76 76 GLY HA3 H 4.025 0.000 2 765 76 76 GLY C C 173.602 0.000 1 766 76 76 GLY CA C 45.375 0.017 1 767 76 76 GLY N N 109.977 0.009 1 768 77 77 GLU H H 8.445 0.002 1 769 77 77 GLU HA H 4.259 0.000 1 770 77 77 GLU HB2 H 2.012 0.000 2 771 77 77 GLU HB3 H 1.860 0.000 2 772 77 77 GLU HG3 H 2.193 0.000 2 773 77 77 GLU C C 176.925 0.000 1 774 77 77 GLU CA C 56.647 0.022 1 775 77 77 GLU CB C 30.694 0.003 1 776 77 77 GLU CG C 36.425 0.000 1 777 77 77 GLU N N 120.068 0.021 1 778 78 78 GLY H H 8.457 0.001 1 779 78 78 GLY HA3 H 3.894 0.000 2 780 78 78 GLY C C 174.241 0.000 1 781 78 78 GLY CA C 45.368 0.016 1 782 78 78 GLY N N 110.135 0.049 1 783 79 79 ALA H H 8.195 0.000 1 784 79 79 ALA HA H 4.208 0.000 1 785 79 79 ALA HB H 1.313 0.000 1 786 79 79 ALA C C 177.657 0.000 1 787 79 79 ALA CA C 52.782 0.035 1 788 79 79 ALA CB C 19.145 0.014 1 789 79 79 ALA N N 123.773 0.024 1 790 80 80 ASP H H 8.347 0.002 1 791 80 80 ASP HA H 4.473 0.000 1 792 80 80 ASP HB3 H 2.614 0.000 2 793 80 80 ASP C C 176.374 0.000 1 794 80 80 ASP CA C 54.383 0.018 1 795 80 80 ASP CB C 40.940 0.015 1 796 80 80 ASP N N 118.833 0.031 1 797 81 81 GLN H H 8.188 0.000 1 798 81 81 GLN HA H 4.225 0.009 1 799 81 81 GLN HB2 H 1.909 0.000 2 800 81 81 GLN HB3 H 2.077 0.000 2 801 81 81 GLN HG3 H 2.280 0.000 2 802 81 81 GLN HE21 H 7.477 0.001 2 803 81 81 GLN HE22 H 6.782 0.001 2 804 81 81 GLN C C 176.029 0.000 1 805 81 81 GLN CA C 55.969 0.029 1 806 81 81 GLN CB C 29.242 0.044 1 807 81 81 GLN CG C 33.776 0.005 1 808 81 81 GLN CD C 180.498 0.007 1 809 81 81 GLN N N 120.376 0.037 1 810 81 81 GLN NE2 N 112.556 0.023 1 811 82 82 ALA H H 8.307 0.002 1 812 82 82 ALA HA H 4.271 0.000 1 813 82 82 ALA HB H 1.360 0.000 1 814 82 82 ALA C C 178.011 0.000 1 815 82 82 ALA CA C 52.680 0.007 1 816 82 82 ALA CB C 19.023 0.014 1 817 82 82 ALA N N 124.734 0.043 1 818 83 83 SER H H 8.269 0.000 1 819 83 83 SER HA H 4.368 0.000 1 820 83 83 SER HB3 H 3.831 0.000 2 821 83 83 SER C C 175.141 0.000 1 822 83 83 SER CA C 58.843 0.001 1 823 83 83 SER CB C 63.849 0.009 1 824 83 83 SER N N 114.999 0.031 1 825 84 84 GLY H H 8.324 0.001 1 826 84 84 GLY HA3 H 3.899 0.000 2 827 84 84 GLY C C 173.457 0.000 1 828 84 84 GLY CA C 45.168 0.021 1 829 84 84 GLY N N 110.722 0.027 1 830 85 85 TYR H H 7.982 0.001 1 831 85 85 TYR HA H 4.395 0.000 1 832 85 85 TYR HB2 H 2.914 0.000 2 833 85 85 TYR HB3 H 2.733 0.000 2 834 85 85 TYR HD1 H 6.955 0.000 3 835 85 85 TYR HD2 H 6.955 0.000 3 836 85 85 TYR HE1 H 6.688 0.000 3 837 85 85 TYR HE2 H 6.688 0.000 3 838 85 85 TYR C C 174.866 0.000 1 839 85 85 TYR CA C 58.433 0.012 1 840 85 85 TYR CB C 38.856 0.004 1 841 85 85 TYR CD1 C 133.101 0.000 3 842 85 85 TYR CD2 C 133.101 0.000 3 843 85 85 TYR CE1 C 117.784 0.000 3 844 85 85 TYR CE2 C 117.784 0.000 3 845 85 85 TYR N N 121.054 0.038 1 846 86 86 VAL H H 7.734 0.001 1 847 86 86 VAL CA C 58.815 0.000 1 848 86 86 VAL CB C 33.360 0.000 1 849 86 86 VAL N N 127.973 0.052 1 850 88 88 PRO HA H 4.320 0.000 1 851 88 88 PRO HB2 H 2.227 0.000 2 852 88 88 PRO HB3 H 1.864 0.000 2 853 88 88 PRO HG2 H 1.970 0.000 2 854 88 88 PRO HD2 H 3.761 0.000 2 855 88 88 PRO HD3 H 3.584 0.000 2 856 88 88 PRO C C 176.654 0.000 1 857 88 88 PRO CA C 62.735 0.071 1 858 88 88 PRO CB C 32.007 0.000 1 859 88 88 PRO CG C 27.395 0.076 1 860 88 88 PRO CD C 50.634 0.000 1 861 89 89 ALA H H 8.332 0.001 1 862 89 89 ALA HA H 4.213 0.000 1 863 89 89 ALA HB H 1.330 0.000 1 864 89 89 ALA C C 177.739 0.000 1 865 89 89 ALA CA C 52.564 0.047 1 866 89 89 ALA CB C 19.103 0.010 1 867 89 89 ALA N N 124.497 0.017 1 868 90 90 GLN H H 8.338 0.001 1 869 90 90 GLN HA H 4.301 0.000 1 870 90 90 GLN HB2 H 1.927 0.000 2 871 90 90 GLN HB3 H 2.090 0.000 2 872 90 90 GLN HG3 H 2.318 0.000 2 873 90 90 GLN HE21 H 7.551 0.000 2 874 90 90 GLN HE22 H 6.822 0.001 2 875 90 90 GLN C C 175.302 0.000 1 876 90 90 GLN CA C 55.717 0.006 1 877 90 90 GLN CB C 29.764 0.016 1 878 90 90 GLN CG C 33.770 0.000 1 879 90 90 GLN CD C 180.767 0.000 1 880 90 90 GLN N N 119.712 0.056 1 881 90 90 GLN NE2 N 112.590 0.029 1 882 91 91 GLY H H 7.996 0.001 1 883 91 91 GLY CA C 46.048 0.000 1 884 91 91 GLY N N 116.654 0.041 1 stop_ save_