data_11555 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the YAM domain of E. coli Transporter YajR ; _BMRB_accession_number 11555 _BMRB_flat_file_name bmr11555.str _Entry_type original _Submission_date 2014-02-27 _Accession_date 2014-02-27 _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 Liu Xuehui . . 2 Feng Wei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 366 "13C chemical shifts" 285 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-30 original author . stop_ _Original_release_date 2014-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Atomic Resolution Structure of the E. coli YajR Transporter YAM Domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24952155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jiang Daohua . . 2 Zhang Xuejun C . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _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 'the YAM domain of E. coli Transporter YajR' _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 7876.034 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MGKEPPYVSSLRIEIPADIA ANEALKVRLLETEGVKEVLI AEEEHSAYVKIDSKVTNRFE VEQAIRQALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 LYS 4 3 GLU 5 4 PRO 6 5 PRO 7 6 TYR 8 7 VAL 9 8 SER 10 9 SER 11 10 LEU 12 11 ARG 13 12 ILE 14 13 GLU 15 14 ILE 16 15 PRO 17 16 ALA 18 17 ASP 19 18 ILE 20 19 ALA 21 20 ALA 22 21 ASN 23 22 GLU 24 23 ALA 25 24 LEU 26 25 LYS 27 26 VAL 28 27 ARG 29 28 LEU 30 29 LEU 31 30 GLU 32 31 THR 33 32 GLU 34 33 GLY 35 34 VAL 36 35 LYS 37 36 GLU 38 37 VAL 39 38 LEU 40 39 ILE 41 40 ALA 42 41 GLU 43 42 GLU 44 43 GLU 45 44 HIS 46 45 SER 47 46 ALA 48 47 TYR 49 48 VAL 50 49 LYS 51 50 ILE 52 51 ASP 53 52 SER 54 53 LYS 55 54 VAL 56 55 THR 57 56 ASN 58 57 ARG 59 58 PHE 60 59 GLU 61 60 VAL 62 61 GLU 63 62 GLN 64 63 ALA 65 64 ILE 66 65 ARG 67 66 GLN 68 67 ALA 69 68 LEU 70 69 GLU 71 70 HIS 72 71 HIS 73 72 HIS 74 73 HIS 75 74 HIS 76 75 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 2RU9 "Structure Of The Yam Domain Of E. Coli Transporter Yajr" 100.00 76 100.00 100.00 3.60e-45 PDB 3WDO "Structure Of E. Coli Yajr Transporter" 88.16 453 100.00 100.00 6.66e-36 PDB 4Q2L "Atomic Resolution Structure Of The E. Coli Yajr Transporter Yam Domain" 86.84 70 100.00 100.00 8.80e-37 PDB 4Q2M "Structure Of The E. Coli Yajr Transporter Yam Domain Combined Iodine" 86.84 70 100.00 100.00 8.80e-37 DBJ BAG75973 "putative transport protein [Escherichia coli SE11]" 86.84 454 100.00 100.00 2.58e-35 DBJ BAI23798 "predicted transporter [Escherichia coli O26:H11 str. 11368]" 86.84 454 98.48 100.00 3.97e-35 DBJ BAI29269 "predicted transporter [Escherichia coli O103:H2 str. 12009]" 86.84 454 100.00 100.00 2.58e-35 DBJ BAI34436 "predicted transporter [Escherichia coli O111:H- str. 11128]" 86.84 454 98.48 100.00 3.97e-35 DBJ BAI53927 "putative transport protein [Escherichia coli SE15]" 86.84 456 96.97 100.00 1.95e-34 EMBL CAP74961 "Inner membrane transport protein yajR [Escherichia coli LF82]" 86.84 454 96.97 100.00 1.93e-34 EMBL CAQ30896 "YajR MFS transporter [Escherichia coli BL21(DE3)]" 86.84 454 100.00 100.00 2.58e-35 EMBL CAQ90093 "putative transporter, major facilitator family [Escherichia fergusonii ATCC 35469]" 86.84 454 98.48 98.48 1.93e-34 EMBL CAQ97299 "putative transporter, major facilitator family [Escherichia coli IAI1]" 86.84 454 98.48 100.00 3.97e-35 EMBL CAR01770 "putative transporter, major facilitator family [Escherichia coli S88]" 86.84 454 96.97 100.00 1.93e-34 GB AAN79016 "Hypothetical transport protein yajR [Escherichia coli CFT073]" 86.84 520 96.97 100.00 2.59e-34 GB AAZ87180 "putative transport protein [Shigella sonnei Ss046]" 86.84 456 100.00 100.00 2.62e-35 GB ABB60522 "putative transport protein [Shigella dysenteriae Sd197]" 86.84 456 98.48 100.00 1.27e-34 GB ABE05951 "hypothetical transport protein YajR [Escherichia coli UTI89]" 86.84 520 96.97 100.00 2.59e-34 GB ABG68516 "hypothetical transport protein YajR [Escherichia coli 536]" 86.84 454 96.97 100.00 1.93e-34 REF WP_001000941 "MULTISPECIES: membrane protein [Escherichia]" 86.84 454 96.97 96.97 1.55e-33 REF WP_001000945 "membrane protein [Escherichia coli]" 86.84 454 100.00 100.00 2.58e-35 REF WP_001000947 "membrane protein [Escherichia coli]" 86.84 454 100.00 100.00 2.58e-35 REF WP_001000948 "membrane protein [Escherichia fergusonii]" 86.84 454 96.97 96.97 7.72e-34 REF WP_001000951 "transporter [Escherichia coli]" 86.84 454 100.00 100.00 2.58e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Eubacteria . Escherichia coli 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' 'E. coli' Escherichia coli . pET-28a 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 1.2 mM . H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _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 'ionic strength' 0.2 . M pH 6.3 . pH pressure 1 . atm temperature 303 . 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 0.000 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 3 4 GLU HA H 4.562 0.004 . 2 3 4 GLU HB2 H 1.992 0.006 . 3 3 4 GLU HG2 H 2.259 0.003 . 4 3 4 GLU CA C 54.317 0.042 . 5 3 4 GLU CB C 29.804 0.000 . 6 3 4 GLU CG C 36.025 0.007 . 7 4 5 PRO HA H 4.623 0.004 . 8 4 5 PRO HB2 H 2.284 0.003 . 9 4 5 PRO HB3 H 1.656 0.004 . 10 4 5 PRO HG2 H 1.966 0.005 . 11 4 5 PRO HD2 H 3.807 0.009 . 12 4 5 PRO HD3 H 3.593 0.006 . 13 4 5 PRO CB C 30.972 0.013 . 14 4 5 PRO CG C 27.399 0.014 . 15 4 5 PRO CD C 50.516 0.034 . 16 5 6 PRO HA H 4.337 0.001 . 17 5 6 PRO HB2 H 2.175 0.002 . 18 5 6 PRO HB3 H 1.747 0.006 . 19 5 6 PRO HG2 H 1.973 0.002 . 20 5 6 PRO HG3 H 1.940 0.014 . 21 5 6 PRO HD2 H 3.749 0.006 . 22 5 6 PRO HD3 H 3.584 0.002 . 23 5 6 PRO C C 176.588 0.000 . 24 5 6 PRO CA C 63.322 0.013 . 25 5 6 PRO CB C 31.879 0.038 . 26 5 6 PRO CG C 27.376 0.034 . 27 5 6 PRO CD C 50.374 0.021 . 28 6 7 TYR H H 7.791 0.005 . 29 6 7 TYR HA H 4.578 0.001 . 30 6 7 TYR HB2 H 3.037 0.003 . 31 6 7 TYR HD1 H 7.063 0.008 . 32 6 7 TYR HE1 H 6.803 0.004 . 33 6 7 TYR C C 175.662 0.000 . 34 6 7 TYR CA C 57.358 0.018 . 35 6 7 TYR CB C 38.020 0.021 . 36 6 7 TYR N N 117.723 0.028 . 37 7 8 VAL H H 7.747 0.002 . 38 7 8 VAL HA H 4.558 0.007 . 39 7 8 VAL HB H 1.973 0.002 . 40 7 8 VAL HG1 H 0.865 0.004 . 41 7 8 VAL C C 175.818 0.000 . 42 7 8 VAL CA C 62.041 0.019 . 43 7 8 VAL CB C 33.038 0.004 . 44 7 8 VAL CG1 C 21.259 0.048 . 45 7 8 VAL N N 122.200 0.048 . 46 8 9 SER H H 8.500 0.004 . 47 8 9 SER HA H 4.673 0.007 . 48 8 9 SER HB2 H 3.840 0.006 . 49 8 9 SER C C 173.389 0.000 . 50 8 9 SER CA C 57.670 0.000 . 51 8 9 SER CB C 64.704 0.031 . 52 8 9 SER N N 119.541 0.035 . 53 9 10 SER H H 8.312 0.010 . 54 9 10 SER HA H 5.118 0.003 . 55 9 10 SER HB2 H 3.757 0.004 . 56 9 10 SER C C 173.452 0.000 . 57 9 10 SER CA C 57.750 0.020 . 58 9 10 SER CB C 64.667 0.044 . 59 9 10 SER N N 117.640 0.023 . 60 10 11 LEU H H 9.075 0.003 . 61 10 11 LEU HA H 4.603 0.005 . 62 10 11 LEU HB2 H 1.560 0.003 . 63 10 11 LEU HB3 H 1.469 0.006 . 64 10 11 LEU HG H 1.549 0.006 . 65 10 11 LEU HD1 H 0.774 0.006 . 66 10 11 LEU HD2 H 0.787 0.004 . 67 10 11 LEU C C 174.809 0.000 . 68 10 11 LEU CA C 54.023 0.009 . 69 10 11 LEU CB C 44.760 0.027 . 70 10 11 LEU CG C 27.083 0.042 . 71 10 11 LEU CD1 C 25.586 0.034 . 72 10 11 LEU CD2 C 24.694 0.022 . 73 10 11 LEU N N 124.417 0.084 . 74 11 12 ARG H H 8.521 0.007 . 75 11 12 ARG HA H 4.502 0.010 . 76 11 12 ARG HB2 H 1.429 0.007 . 77 11 12 ARG HB3 H 1.637 0.007 . 78 11 12 ARG HG2 H 0.886 0.004 . 79 11 12 ARG HG3 H 0.537 0.004 . 80 11 12 ARG HD2 H 3.128 0.005 . 81 11 12 ARG HD3 H 3.017 0.003 . 82 11 12 ARG HH11 H 6.893 0.003 . 83 11 12 ARG HH12 H 7.040 0.007 . 84 11 12 ARG C C 175.246 0.000 . 85 11 12 ARG CA C 55.034 0.044 . 86 11 12 ARG CB C 31.142 0.016 . 87 11 12 ARG CG C 27.744 0.039 . 88 11 12 ARG CD C 43.383 0.016 . 89 11 12 ARG N N 124.974 0.084 . 90 11 12 ARG NH1 N 111.570 0.020 . 91 12 13 ILE H H 9.154 0.003 . 92 12 13 ILE HA H 4.299 0.004 . 93 12 13 ILE HB H 1.669 0.004 . 94 12 13 ILE HG12 H 1.217 0.008 . 95 12 13 ILE HG13 H 1.138 0.007 . 96 12 13 ILE HG2 H 0.750 0.006 . 97 12 13 ILE HD1 H 0.673 0.007 . 98 12 13 ILE C C 174.887 0.000 . 99 12 13 ILE CA C 58.598 0.026 . 100 12 13 ILE CB C 40.149 0.013 . 101 12 13 ILE CG1 C 26.914 0.036 . 102 12 13 ILE CG2 C 17.263 0.021 . 103 12 13 ILE CD1 C 12.881 0.041 . 104 12 13 ILE N N 128.592 0.039 . 105 13 14 GLU H H 8.742 0.004 . 106 13 14 GLU HA H 4.307 0.003 . 107 13 14 GLU HB2 H 1.946 0.010 . 108 13 14 GLU HB3 H 1.899 0.007 . 109 13 14 GLU HG2 H 2.279 0.007 . 110 13 14 GLU HG3 H 2.185 0.015 . 111 13 14 GLU C C 175.575 0.000 . 112 13 14 GLU CA C 56.806 0.035 . 113 13 14 GLU CB C 29.532 0.020 . 114 13 14 GLU CG C 36.349 0.015 . 115 13 14 GLU N N 127.893 0.046 . 116 14 15 ILE H H 8.132 0.003 . 117 14 15 ILE HA H 4.256 0.005 . 118 14 15 ILE HB H 1.338 0.009 . 119 14 15 ILE HG12 H 1.381 0.008 . 120 14 15 ILE HG13 H 0.696 0.003 . 121 14 15 ILE HG2 H 0.778 0.006 . 122 14 15 ILE HD1 H 0.366 0.005 . 123 14 15 ILE CA C 58.170 0.012 . 124 14 15 ILE CB C 38.377 0.014 . 125 14 15 ILE CG1 C 27.532 0.022 . 126 14 15 ILE CG2 C 17.320 0.004 . 127 14 15 ILE CD1 C 13.545 0.004 . 128 14 15 ILE N N 126.214 0.020 . 129 15 16 PRO HA H 4.421 0.003 . 130 15 16 PRO HB2 H 2.460 0.003 . 131 15 16 PRO HB3 H 1.856 0.003 . 132 15 16 PRO HG2 H 2.030 0.014 . 133 15 16 PRO HG3 H 1.990 0.002 . 134 15 16 PRO HD2 H 3.964 0.004 . 135 15 16 PRO HD3 H 3.361 0.003 . 136 15 16 PRO C C 177.435 0.000 . 137 15 16 PRO CA C 63.504 0.057 . 138 15 16 PRO CB C 32.526 0.026 . 139 15 16 PRO CG C 27.862 0.018 . 140 15 16 PRO CD C 51.274 0.022 . 141 16 17 ALA H H 8.703 0.003 . 142 16 17 ALA HA H 3.726 0.006 . 143 16 17 ALA HB H 1.321 0.004 . 144 16 17 ALA C C 177.746 0.000 . 145 16 17 ALA CA C 54.847 0.024 . 146 16 17 ALA CB C 18.761 0.029 . 147 16 17 ALA N N 124.683 0.034 . 148 17 18 ASP H H 8.381 0.002 . 149 17 18 ASP HA H 4.443 0.002 . 150 17 18 ASP HB2 H 2.765 0.003 . 151 17 18 ASP HB3 H 2.609 0.002 . 152 17 18 ASP C C 175.148 0.000 . 153 17 18 ASP CA C 53.820 0.031 . 154 17 18 ASP CB C 39.852 0.014 . 155 17 18 ASP N N 112.704 0.033 . 156 18 19 ILE H H 7.720 0.003 . 157 18 19 ILE HA H 4.132 0.004 . 158 18 19 ILE HB H 1.735 0.005 . 159 18 19 ILE HG12 H 1.365 0.009 . 160 18 19 ILE HG13 H 0.977 0.005 . 161 18 19 ILE HG2 H 0.765 0.007 . 162 18 19 ILE HD1 H 0.697 0.007 . 163 18 19 ILE C C 174.518 0.000 . 164 18 19 ILE CA C 60.108 0.018 . 165 18 19 ILE CB C 39.138 0.076 . 166 18 19 ILE CG1 C 27.372 0.029 . 167 18 19 ILE CG2 C 17.273 0.015 . 168 18 19 ILE CD1 C 13.282 0.039 . 169 18 19 ILE N N 121.514 0.047 . 170 19 20 ALA H H 8.238 0.002 . 171 19 20 ALA HA H 4.208 0.005 . 172 19 20 ALA HB H 1.327 0.004 . 173 19 20 ALA C C 177.083 0.000 . 174 19 20 ALA CA C 52.413 0.006 . 175 19 20 ALA CB C 18.926 0.030 . 176 19 20 ALA N N 127.744 0.043 . 177 20 21 ALA H H 8.554 0.003 . 178 20 21 ALA HA H 4.254 0.007 . 179 20 21 ALA HB H 0.921 0.003 . 180 20 21 ALA C C 174.794 0.000 . 181 20 21 ALA CA C 50.158 0.024 . 182 20 21 ALA CB C 17.354 0.027 . 183 20 21 ALA N N 125.699 0.029 . 184 21 22 ASN H H 7.200 0.003 . 185 21 22 ASN HA H 4.834 0.002 . 186 21 22 ASN HB2 H 3.303 0.002 . 187 21 22 ASN HB3 H 2.864 0.003 . 188 21 22 ASN HD21 H 7.668 0.001 . 189 21 22 ASN HD22 H 6.948 0.002 . 190 21 22 ASN C C 175.371 0.000 . 191 21 22 ASN CA C 51.386 0.023 . 192 21 22 ASN CB C 39.775 0.029 . 193 21 22 ASN N N 119.336 0.042 . 194 21 22 ASN ND2 N 111.181 0.259 . 195 22 23 GLU H H 8.378 0.004 . 196 22 23 GLU HA H 4.017 0.003 . 197 22 23 GLU HB2 H 2.051 0.003 . 198 22 23 GLU HB3 H 1.988 0.007 . 199 22 23 GLU HG2 H 2.324 0.007 . 200 22 23 GLU C C 177.583 0.000 . 201 22 23 GLU CA C 59.125 0.025 . 202 22 23 GLU CB C 29.318 0.028 . 203 22 23 GLU CG C 35.788 0.043 . 204 22 23 GLU N N 119.725 0.054 . 205 23 24 ALA H H 7.786 0.004 . 206 23 24 ALA HA H 4.062 0.004 . 207 23 24 ALA HB H 1.404 0.002 . 208 23 24 ALA C C 180.573 0.000 . 209 23 24 ALA CA C 54.858 0.031 . 210 23 24 ALA CB C 17.652 0.032 . 211 23 24 ALA N N 120.421 0.059 . 212 24 25 LEU H H 7.677 0.003 . 213 24 25 LEU HA H 4.006 0.007 . 214 24 25 LEU HB2 H 1.998 0.005 . 215 24 25 LEU HB3 H 1.739 0.004 . 216 24 25 LEU HG H 1.421 0.006 . 217 24 25 LEU HD1 H 0.791 0.004 . 218 24 25 LEU HD2 H 0.780 0.004 . 219 24 25 LEU C C 177.740 0.000 . 220 24 25 LEU CA C 57.470 0.018 . 221 24 25 LEU CB C 40.903 0.017 . 222 24 25 LEU CG C 27.212 0.000 . 223 24 25 LEU CD1 C 26.497 0.045 . 224 24 25 LEU CD2 C 23.508 0.064 . 225 24 25 LEU N N 119.524 0.043 . 226 25 26 LYS H H 7.564 0.005 . 227 25 26 LYS HA H 3.568 0.003 . 228 25 26 LYS HB2 H 2.163 0.005 . 229 25 26 LYS HB3 H 1.748 0.005 . 230 25 26 LYS HG2 H 1.271 0.010 . 231 25 26 LYS HG3 H 1.229 0.009 . 232 25 26 LYS HD2 H 1.729 0.006 . 233 25 26 LYS HE2 H 3.038 0.004 . 234 25 26 LYS HE3 H 2.963 0.002 . 235 25 26 LYS C C 177.410 0.000 . 236 25 26 LYS CA C 60.912 0.016 . 237 25 26 LYS CB C 32.154 0.070 . 238 25 26 LYS CG C 25.014 0.039 . 239 25 26 LYS CD C 29.866 0.017 . 240 25 26 LYS CE C 42.205 0.016 . 241 25 26 LYS N N 119.605 0.029 . 242 26 27 VAL H H 8.077 0.003 . 243 26 27 VAL HA H 3.521 0.006 . 244 26 27 VAL HB H 2.057 0.002 . 245 26 27 VAL HG1 H 1.063 0.002 . 246 26 27 VAL HG2 H 0.910 0.006 . 247 26 27 VAL C C 178.104 0.000 . 248 26 27 VAL CA C 66.566 0.038 . 249 26 27 VAL CB C 31.951 0.047 . 250 26 27 VAL CG1 C 22.745 0.013 . 251 26 27 VAL CG2 C 21.171 0.013 . 252 26 27 VAL N N 116.263 0.035 . 253 27 28 ARG H H 7.485 0.003 . 254 27 28 ARG HA H 4.096 0.007 . 255 27 28 ARG HB2 H 1.931 0.008 . 256 27 28 ARG HB3 H 1.883 0.005 . 257 27 28 ARG HG2 H 1.609 0.004 . 258 27 28 ARG HD2 H 3.197 0.003 . 259 27 28 ARG C C 180.163 0.000 . 260 27 28 ARG CA C 58.431 0.027 . 261 27 28 ARG CB C 29.862 0.033 . 262 27 28 ARG CG C 27.117 0.011 . 263 27 28 ARG CD C 43.171 0.029 . 264 27 28 ARG N N 118.231 0.029 . 265 28 29 LEU H H 8.306 0.004 . 266 28 29 LEU HA H 3.949 0.003 . 267 28 29 LEU HB2 H 1.982 0.005 . 268 28 29 LEU HB3 H 1.157 0.005 . 269 28 29 LEU HG H 1.764 0.004 . 270 28 29 LEU HD1 H 0.587 0.006 . 271 28 29 LEU HD2 H 0.695 0.006 . 272 28 29 LEU C C 178.770 0.000 . 273 28 29 LEU CA C 58.064 0.026 . 274 28 29 LEU CB C 42.157 0.017 . 275 28 29 LEU CG C 27.187 0.056 . 276 28 29 LEU CD1 C 25.187 0.046 . 277 28 29 LEU CD2 C 23.158 0.056 . 278 28 29 LEU N N 119.449 0.033 . 279 29 30 LEU H H 8.133 0.001 . 280 29 30 LEU HA H 3.908 0.005 . 281 29 30 LEU HB2 H 1.853 0.003 . 282 29 30 LEU HB3 H 1.535 0.003 . 283 29 30 LEU HG H 1.655 0.011 . 284 29 30 LEU HD1 H 0.863 0.009 . 285 29 30 LEU HD2 H 0.797 0.008 . 286 29 30 LEU C C 177.633 0.000 . 287 29 30 LEU CA C 57.026 0.026 . 288 29 30 LEU CB C 42.115 0.012 . 289 29 30 LEU CG C 27.056 0.034 . 290 29 30 LEU CD1 C 25.852 0.017 . 291 29 30 LEU CD2 C 23.083 0.030 . 292 29 30 LEU N N 118.700 0.039 . 293 30 31 GLU H H 7.368 0.003 . 294 30 31 GLU HA H 4.208 0.003 . 295 30 31 GLU HB2 H 2.157 0.005 . 296 30 31 GLU HB3 H 2.080 0.004 . 297 30 31 GLU HG2 H 2.569 0.003 . 298 30 31 GLU HG3 H 2.269 0.007 . 299 30 31 GLU C C 176.923 0.000 . 300 30 31 GLU CA C 56.657 0.019 . 301 30 31 GLU CB C 29.646 0.008 . 302 30 31 GLU CG C 36.507 0.011 . 303 30 31 GLU N N 116.214 0.050 . 304 31 32 THR H H 7.605 0.004 . 305 31 32 THR HA H 3.998 0.002 . 306 31 32 THR HB H 4.254 0.004 . 307 31 32 THR HG2 H 1.156 0.003 . 308 31 32 THR C C 174.016 0.000 . 309 31 32 THR CA C 63.769 0.035 . 310 31 32 THR CB C 68.833 0.050 . 311 31 32 THR CG2 C 21.059 0.004 . 312 31 32 THR N N 119.229 0.023 . 313 32 33 GLU H H 8.761 0.006 . 314 32 33 GLU HA H 3.965 0.008 . 315 32 33 GLU HB2 H 1.992 0.005 . 316 32 33 GLU HB3 H 1.896 0.003 . 317 32 33 GLU HG2 H 2.230 0.003 . 318 32 33 GLU C C 176.474 0.000 . 319 32 33 GLU CA C 58.422 0.032 . 320 32 33 GLU CB C 29.314 0.023 . 321 32 33 GLU CG C 35.996 0.020 . 322 32 33 GLU N N 130.023 0.034 . 323 33 34 GLY H H 8.580 0.003 . 324 33 34 GLY HA2 H 4.206 0.005 . 325 33 34 GLY HA3 H 3.573 0.003 . 326 33 34 GLY C C 173.636 0.000 . 327 33 34 GLY CA C 45.352 0.011 . 328 33 34 GLY N N 111.693 0.040 . 329 34 35 VAL H H 7.688 0.002 . 330 34 35 VAL HA H 3.918 0.006 . 331 34 35 VAL HB H 2.331 0.003 . 332 34 35 VAL HG1 H 0.686 0.004 . 333 34 35 VAL C C 175.773 0.000 . 334 34 35 VAL CA C 63.831 0.019 . 335 34 35 VAL CB C 31.261 0.023 . 336 34 35 VAL CG1 C 22.931 0.064 . 337 34 35 VAL N N 120.414 0.051 . 338 35 36 LYS H H 9.012 0.003 . 339 35 36 LYS HA H 4.467 0.004 . 340 35 36 LYS HB2 H 1.849 0.005 . 341 35 36 LYS HB3 H 1.432 0.003 . 342 35 36 LYS HG2 H 1.413 0.007 . 343 35 36 LYS HG3 H 1.372 0.004 . 344 35 36 LYS HD2 H 1.604 0.010 . 345 35 36 LYS HD3 H 1.569 0.011 . 346 35 36 LYS HE2 H 2.979 0.006 . 347 35 36 LYS HE3 H 2.887 0.008 . 348 35 36 LYS C C 176.344 0.000 . 349 35 36 LYS CA C 55.991 0.025 . 350 35 36 LYS CB C 33.944 0.014 . 351 35 36 LYS CG C 23.956 0.036 . 352 35 36 LYS CD C 28.250 0.036 . 353 35 36 LYS CE C 41.741 0.036 . 354 35 36 LYS N N 125.859 0.048 . 355 36 37 GLU H H 7.469 0.002 . 356 36 37 GLU HA H 4.572 0.003 . 357 36 37 GLU HB2 H 1.946 0.010 . 358 36 37 GLU HB3 H 1.859 0.005 . 359 36 37 GLU HG2 H 2.169 0.003 . 360 36 37 GLU C C 174.120 0.000 . 361 36 37 GLU CA C 55.596 0.012 . 362 36 37 GLU CB C 34.766 0.031 . 363 36 37 GLU CG C 36.821 0.035 . 364 36 37 GLU N N 115.977 0.052 . 365 37 38 VAL H H 8.764 0.004 . 366 37 38 VAL HA H 4.685 0.006 . 367 37 38 VAL HB H 1.756 0.003 . 368 37 38 VAL HG1 H 0.760 0.010 . 369 37 38 VAL HG2 H 0.809 0.003 . 370 37 38 VAL C C 172.939 0.000 . 371 37 38 VAL CA C 61.322 0.000 . 372 37 38 VAL CB C 36.228 0.026 . 373 37 38 VAL CG1 C 22.037 0.012 . 374 37 38 VAL CG2 C 22.802 0.018 . 375 37 38 VAL N N 122.233 0.077 . 376 38 39 LEU H H 9.009 0.005 . 377 38 39 LEU HA H 4.677 0.006 . 378 38 39 LEU HB2 H 1.699 0.007 . 379 38 39 LEU HB3 H 1.623 0.007 . 380 38 39 LEU HG H 1.476 0.003 . 381 38 39 LEU HD1 H 0.834 0.015 . 382 38 39 LEU HD2 H 0.768 0.008 . 383 38 39 LEU C C 175.637 0.000 . 384 38 39 LEU CA C 53.939 0.000 . 385 38 39 LEU CB C 44.909 0.005 . 386 38 39 LEU CG C 27.508 0.009 . 387 38 39 LEU CD1 C 24.977 0.035 . 388 38 39 LEU CD2 C 24.705 0.017 . 389 38 39 LEU N N 128.835 0.031 . 390 39 40 ILE H H 9.100 0.013 . 391 39 40 ILE HA H 4.278 0.007 . 392 39 40 ILE HB H 2.010 0.004 . 393 39 40 ILE HG12 H 1.340 0.006 . 394 39 40 ILE HG13 H 1.204 0.003 . 395 39 40 ILE HG2 H 0.593 0.003 . 396 39 40 ILE HD1 H 0.511 0.009 . 397 39 40 ILE C C 174.419 0.000 . 398 39 40 ILE CA C 59.168 0.029 . 399 39 40 ILE CB C 36.349 0.066 . 400 39 40 ILE CG1 C 27.027 0.056 . 401 39 40 ILE CG2 C 17.216 0.013 . 402 39 40 ILE CD1 C 10.435 0.014 . 403 39 40 ILE N N 126.014 0.030 . 404 40 41 ALA H H 8.765 0.005 . 405 40 41 ALA HA H 4.831 0.003 . 406 40 41 ALA HB H 1.413 0.003 . 407 40 41 ALA C C 177.237 0.000 . 408 40 41 ALA CA C 50.212 0.011 . 409 40 41 ALA CB C 18.886 0.045 . 410 40 41 ALA N N 133.565 0.042 . 411 41 42 GLU H H 9.015 0.004 . 412 41 42 GLU HA H 3.784 0.003 . 413 41 42 GLU HB2 H 2.105 0.004 . 414 41 42 GLU HG2 H 2.352 0.001 . 415 41 42 GLU C C 179.734 0.000 . 416 41 42 GLU CA C 60.975 0.044 . 417 41 42 GLU CB C 29.622 0.029 . 418 41 42 GLU CG C 36.620 0.018 . 419 41 42 GLU N N 125.686 0.057 . 420 42 43 GLU H H 9.490 0.004 . 421 42 43 GLU HA H 4.156 0.005 . 422 42 43 GLU HB2 H 2.096 0.002 . 423 42 43 GLU HG2 H 2.384 0.000 . 424 42 43 GLU HG3 H 2.352 0.008 . 425 42 43 GLU C C 177.347 0.000 . 426 42 43 GLU CA C 59.202 0.009 . 427 42 43 GLU CB C 28.696 0.051 . 428 42 43 GLU CG C 36.541 0.021 . 429 42 43 GLU N N 119.483 0.046 . 430 43 44 GLU H H 7.192 0.003 . 431 43 44 GLU HA H 4.408 0.002 . 432 43 44 GLU HB2 H 2.161 0.007 . 433 43 44 GLU HB3 H 1.992 0.004 . 434 43 44 GLU HG2 H 2.298 0.007 . 435 43 44 GLU HG3 H 2.205 0.011 . 436 43 44 GLU C C 176.045 0.000 . 437 43 44 GLU CA C 55.599 0.014 . 438 43 44 GLU CB C 30.988 0.016 . 439 43 44 GLU CG C 36.517 0.012 . 440 43 44 GLU N N 115.239 0.029 . 441 44 45 HIS H H 8.269 0.002 . 442 44 45 HIS HA H 3.764 0.005 . 443 44 45 HIS HB2 H 3.888 0.004 . 444 44 45 HIS HB3 H 3.032 0.004 . 445 44 45 HIS HD2 H 7.571 0.002 . 446 44 45 HIS HE1 H 8.729 0.000 . 447 44 45 HIS C C 172.749 0.000 . 448 44 45 HIS CA C 57.078 0.013 . 449 44 45 HIS CB C 28.064 0.022 . 450 44 45 HIS N N 121.795 0.022 . 451 45 46 SER H H 7.566 0.004 . 452 45 46 SER HA H 5.120 0.005 . 453 45 46 SER HB2 H 3.296 0.007 . 454 45 46 SER C C 170.596 0.000 . 455 45 46 SER CA C 57.584 0.035 . 456 45 46 SER CB C 67.774 0.028 . 457 45 46 SER N N 110.746 0.043 . 458 46 47 ALA H H 9.010 0.005 . 459 46 47 ALA HA H 5.091 0.004 . 460 46 47 ALA HB H 0.911 0.004 . 461 46 47 ALA C C 174.532 0.000 . 462 46 47 ALA CA C 49.644 0.036 . 463 46 47 ALA CB C 21.058 0.041 . 464 46 47 ALA N N 122.714 0.038 . 465 47 48 TYR H H 9.330 0.006 . 466 47 48 TYR HA H 5.115 0.007 . 467 47 48 TYR HB2 H 2.832 0.003 . 468 47 48 TYR HB3 H 2.762 0.005 . 469 47 48 TYR HD1 H 6.854 0.007 . 470 47 48 TYR HE1 H 6.643 0.002 . 471 47 48 TYR C C 176.098 0.000 . 472 47 48 TYR CA C 57.431 0.059 . 473 47 48 TYR CB C 39.192 0.022 . 474 47 48 TYR N N 121.970 0.017 . 475 48 49 VAL H H 9.214 0.008 . 476 48 49 VAL HA H 4.929 0.004 . 477 48 49 VAL HB H 1.969 0.005 . 478 48 49 VAL HG1 H 0.877 0.008 . 479 48 49 VAL HG2 H 0.775 0.004 . 480 48 49 VAL C C 174.514 0.000 . 481 48 49 VAL CA C 60.105 0.017 . 482 48 49 VAL CB C 35.084 0.023 . 483 48 49 VAL CG1 C 22.737 0.022 . 484 48 49 VAL CG2 C 21.074 0.005 . 485 48 49 VAL N N 123.609 0.078 . 486 49 50 LYS H H 8.607 0.004 . 487 49 50 LYS HA H 5.153 0.007 . 488 49 50 LYS HB2 H 1.618 0.007 . 489 49 50 LYS HG2 H 1.467 0.008 . 490 49 50 LYS HG3 H 1.263 0.003 . 491 49 50 LYS HD2 H 1.565 0.004 . 492 49 50 LYS HD3 H 1.476 0.002 . 493 49 50 LYS HE2 H 2.837 0.004 . 494 49 50 LYS C C 176.265 0.000 . 495 49 50 LYS CA C 55.032 0.042 . 496 49 50 LYS CB C 34.640 0.040 . 497 49 50 LYS CG C 25.199 0.044 . 498 49 50 LYS CD C 29.317 0.012 . 499 49 50 LYS CE C 42.094 0.014 . 500 49 50 LYS N N 126.117 0.033 . 501 50 51 ILE H H 8.829 0.005 . 502 50 51 ILE HA H 5.047 0.005 . 503 50 51 ILE HB H 1.588 0.006 . 504 50 51 ILE HG12 H 1.368 0.007 . 505 50 51 ILE HG13 H 0.900 0.008 . 506 50 51 ILE HG2 H 0.779 0.004 . 507 50 51 ILE HD1 H 0.651 0.006 . 508 50 51 ILE C C 174.216 0.000 . 509 50 51 ILE CA C 58.947 0.027 . 510 50 51 ILE CB C 41.224 0.028 . 511 50 51 ILE CG1 C 26.100 0.017 . 512 50 51 ILE CG2 C 18.675 0.031 . 513 50 51 ILE CD1 C 13.762 0.058 . 514 50 51 ILE N N 119.402 0.038 . 515 51 52 ASP H H 8.764 0.004 . 516 51 52 ASP HA H 4.758 0.007 . 517 51 52 ASP HB2 H 2.910 0.005 . 518 51 52 ASP HB3 H 2.371 0.005 . 519 51 52 ASP C C 177.146 0.000 . 520 51 52 ASP CA C 53.367 0.000 . 521 51 52 ASP CB C 41.551 0.036 . 522 51 52 ASP N N 121.718 0.057 . 523 52 53 SER H H 8.643 0.002 . 524 52 53 SER HA H 4.520 0.007 . 525 52 53 SER HB2 H 4.110 0.009 . 526 52 53 SER HB3 H 3.883 0.004 . 527 52 53 SER C C 175.248 0.000 . 528 52 53 SER CA C 60.268 0.023 . 529 52 53 SER CB C 63.356 0.041 . 530 52 53 SER N N 121.984 0.034 . 531 53 54 LYS H H 8.640 0.003 . 532 53 54 LYS HA H 4.293 0.002 . 533 53 54 LYS HB2 H 1.915 0.006 . 534 53 54 LYS HB3 H 1.831 0.004 . 535 53 54 LYS HG2 H 1.428 0.009 . 536 53 54 LYS HG3 H 1.355 0.004 . 537 53 54 LYS HD2 H 1.584 0.004 . 538 53 54 LYS HE2 H 2.827 0.005 . 539 53 54 LYS C C 177.679 0.000 . 540 53 54 LYS CA C 57.467 0.025 . 541 53 54 LYS CB C 32.117 0.025 . 542 53 54 LYS CG C 25.222 0.034 . 543 53 54 LYS CD C 28.755 0.018 . 544 53 54 LYS CE C 41.953 0.066 . 545 53 54 LYS N N 120.144 0.039 . 546 54 55 VAL H H 7.489 0.002 . 547 54 55 VAL HA H 4.118 0.005 . 548 54 55 VAL HB H 2.068 0.004 . 549 54 55 VAL HG1 H 0.900 0.012 . 550 54 55 VAL HG2 H 0.864 0.000 . 551 54 55 VAL C C 175.367 0.000 . 552 54 55 VAL CA C 62.722 0.013 . 553 54 55 VAL CB C 33.983 0.019 . 554 54 55 VAL CG1 C 21.191 0.044 . 555 54 55 VAL CG2 C 21.337 0.005 . 556 54 55 VAL N N 116.298 0.029 . 557 55 56 THR H H 7.965 0.003 . 558 55 56 THR HA H 4.600 0.004 . 559 55 56 THR HB H 4.057 0.003 . 560 55 56 THR HG2 H 1.062 0.006 . 561 55 56 THR C C 172.576 0.000 . 562 55 56 THR CA C 60.388 0.030 . 563 55 56 THR CB C 69.412 0.037 . 564 55 56 THR CG2 C 20.414 0.021 . 565 55 56 THR N N 115.929 0.048 . 566 56 57 ASN H H 8.525 0.004 . 567 56 57 ASN HA H 4.761 0.012 . 568 56 57 ASN HB2 H 2.966 0.012 . 569 56 57 ASN HB3 H 2.913 0.004 . 570 56 57 ASN HD21 H 7.629 0.003 . 571 56 57 ASN HD22 H 7.045 0.006 . 572 56 57 ASN C C 174.759 0.000 . 573 56 57 ASN CA C 51.885 0.027 . 574 56 57 ASN CB C 40.418 0.040 . 575 56 57 ASN N N 116.621 0.057 . 576 56 57 ASN ND2 N 114.021 0.302 . 577 57 58 ARG H H 8.753 0.003 . 578 57 58 ARG HA H 3.686 0.003 . 579 57 58 ARG HB2 H 1.818 0.005 . 580 57 58 ARG HB3 H 1.682 0.005 . 581 57 58 ARG HG2 H 1.439 0.006 . 582 57 58 ARG HG3 H 1.335 0.005 . 583 57 58 ARG HD2 H 3.117 0.012 . 584 57 58 ARG C C 176.638 0.000 . 585 57 58 ARG CA C 59.851 0.027 . 586 57 58 ARG CB C 30.178 0.036 . 587 57 58 ARG CG C 27.335 0.013 . 588 57 58 ARG CD C 43.458 0.014 . 589 57 58 ARG N N 119.885 0.055 . 590 58 59 PHE H H 8.130 0.003 . 591 58 59 PHE HA H 4.323 0.008 . 592 58 59 PHE HB2 H 3.178 0.005 . 593 58 59 PHE HD1 H 7.268 0.004 . 594 58 59 PHE HE1 H 7.330 0.001 . 595 58 59 PHE C C 178.202 0.000 . 596 58 59 PHE CA C 60.985 0.070 . 597 58 59 PHE CB C 38.410 0.034 . 598 58 59 PHE N N 119.367 0.051 . 599 59 60 GLU H H 8.121 0.004 . 600 59 60 GLU HA H 3.918 0.006 . 601 59 60 GLU HB2 H 2.088 0.010 . 602 59 60 GLU HB3 H 2.032 0.012 . 603 59 60 GLU HG2 H 2.469 0.007 . 604 59 60 GLU HG3 H 2.428 0.015 . 605 59 60 GLU C C 179.887 0.000 . 606 59 60 GLU CA C 59.192 0.040 . 607 59 60 GLU CB C 29.506 0.058 . 608 59 60 GLU CG C 36.490 0.021 . 609 59 60 GLU N N 119.220 0.044 . 610 60 61 VAL H H 7.746 0.002 . 611 60 61 VAL HA H 3.686 0.003 . 612 60 61 VAL HB H 1.986 0.004 . 613 60 61 VAL HG1 H 0.986 0.002 . 614 60 61 VAL HG2 H 0.805 0.005 . 615 60 61 VAL C C 177.419 0.000 . 616 60 61 VAL CA C 66.307 0.039 . 617 60 61 VAL CB C 31.515 0.017 . 618 60 61 VAL CG1 C 23.494 0.004 . 619 60 61 VAL CG2 C 22.162 0.036 . 620 60 61 VAL N N 120.495 0.036 . 621 61 62 GLU H H 8.402 0.004 . 622 61 62 GLU HA H 3.694 0.004 . 623 61 62 GLU HB2 H 2.122 0.006 . 624 61 62 GLU HB3 H 1.997 0.008 . 625 61 62 GLU HG2 H 2.401 0.002 . 626 61 62 GLU HG3 H 2.106 0.005 . 627 61 62 GLU C C 179.063 0.000 . 628 61 62 GLU CA C 60.659 0.027 . 629 61 62 GLU CB C 29.279 0.019 . 630 61 62 GLU CG C 37.504 0.014 . 631 61 62 GLU N N 119.734 0.036 . 632 62 63 GLN H H 7.976 0.004 . 633 62 63 GLN HA H 3.906 0.005 . 634 62 63 GLN HB2 H 1.971 0.004 . 635 62 63 GLN HG2 H 2.097 0.007 . 636 62 63 GLN HE21 H 7.182 0.002 . 637 62 63 GLN HE22 H 6.845 0.002 . 638 62 63 GLN C C 177.877 0.000 . 639 62 63 GLN CA C 58.601 0.028 . 640 62 63 GLN CB C 28.484 0.024 . 641 62 63 GLN CG C 33.872 0.012 . 642 62 63 GLN N N 117.642 0.036 . 643 62 63 GLN NE2 N 112.273 0.148 . 644 63 64 ALA H H 7.850 0.004 . 645 63 64 ALA HA H 4.119 0.005 . 646 63 64 ALA HB H 1.523 0.007 . 647 63 64 ALA C C 181.066 0.000 . 648 63 64 ALA CA C 55.029 0.048 . 649 63 64 ALA CB C 18.373 0.025 . 650 63 64 ALA N N 122.912 0.072 . 651 64 65 ILE H H 8.230 0.005 . 652 64 65 ILE HA H 3.559 0.003 . 653 64 65 ILE HB H 1.959 0.010 . 654 64 65 ILE HG12 H 0.929 0.006 . 655 64 65 ILE HG13 H 1.878 0.005 . 656 64 65 ILE HG2 H 0.806 0.004 . 657 64 65 ILE HD1 H 0.706 0.006 . 658 64 65 ILE C C 176.985 0.000 . 659 64 65 ILE CA C 65.193 0.021 . 660 64 65 ILE CB C 37.669 0.024 . 661 64 65 ILE CG1 C 29.662 0.025 . 662 64 65 ILE CG2 C 17.540 0.017 . 663 64 65 ILE CD1 C 14.328 0.040 . 664 64 65 ILE N N 119.111 0.052 . 665 65 66 ARG H H 7.919 0.008 . 666 65 66 ARG HA H 3.893 0.008 . 667 65 66 ARG HB2 H 1.888 0.008 . 668 65 66 ARG HG2 H 1.796 0.002 . 669 65 66 ARG HG3 H 1.585 0.005 . 670 65 66 ARG HD2 H 3.190 0.009 . 671 65 66 ARG CA C 59.691 0.023 . 672 65 66 ARG CB C 29.791 0.016 . 673 65 66 ARG CG C 28.294 0.023 . 674 65 66 ARG CD C 43.238 0.046 . 675 65 66 ARG N N 118.366 0.054 . 676 66 67 GLN H H 7.990 0.010 . 677 66 67 GLN HA H 4.078 0.009 . 678 66 67 GLN HB2 H 2.106 0.003 . 679 66 67 GLN HG2 H 2.473 0.003 . 680 66 67 GLN HG3 H 2.371 0.007 . 681 66 67 GLN HE21 H 7.384 0.000 . 682 66 67 GLN HE22 H 6.823 0.001 . 683 66 67 GLN C C 177.580 0.000 . 684 66 67 GLN CA C 58.184 0.061 . 685 66 67 GLN CB C 28.600 0.064 . 686 66 67 GLN CG C 34.273 0.027 . 687 66 67 GLN N N 117.691 0.069 . 688 66 67 GLN NE2 N 111.104 0.149 . 689 67 68 ALA H H 7.875 0.003 . 690 67 68 ALA HA H 4.152 0.002 . 691 67 68 ALA HB H 1.420 0.005 . 692 67 68 ALA C C 179.277 0.000 . 693 67 68 ALA CA C 54.293 0.014 . 694 67 68 ALA CB C 18.319 0.025 . 695 67 68 ALA N N 122.455 0.036 . 696 68 69 LEU H H 7.939 0.006 . 697 68 69 LEU HA H 4.099 0.004 . 698 68 69 LEU HB2 H 1.801 0.006 . 699 68 69 LEU HB3 H 1.456 0.004 . 700 68 69 LEU HG H 1.773 0.003 . 701 68 69 LEU HD1 H 0.817 0.011 . 702 68 69 LEU HD2 H 0.780 0.010 . 703 68 69 LEU C C 177.745 0.000 . 704 68 69 LEU CA C 56.253 0.008 . 705 68 69 LEU CB C 42.007 0.005 . 706 68 69 LEU CG C 26.747 0.052 . 707 68 69 LEU CD1 C 25.798 0.048 . 708 68 69 LEU CD2 C 23.634 0.088 . 709 68 69 LEU N N 117.491 0.043 . 710 69 70 GLU H H 7.814 0.003 . 711 69 70 GLU HA H 4.118 0.006 . 712 69 70 GLU HB2 H 1.969 0.005 . 713 69 70 GLU HG2 H 2.189 0.005 . 714 69 70 GLU HG3 H 2.313 0.004 . 715 69 70 GLU C C 177.106 0.000 . 716 69 70 GLU CA C 57.429 0.016 . 717 69 70 GLU CB C 30.011 0.016 . 718 69 70 GLU CG C 36.247 0.033 . 719 69 70 GLU N N 118.960 0.041 . stop_ save_