data_26618 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignment of DVU2108 that is part of the Orange Protein complex in Desulfovibrio vulgaris Hildenborough ; _BMRB_accession_number 26618 _BMRB_flat_file_name bmr26618.str _Entry_type original _Submission_date 2015-07-30 _Accession_date 2015-07-30 _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 Neca 'Ant nio' . . 2 Soares Rui . . 3 Carepo Marta . . 4 Pauleta Sofia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 503 "13C chemical shifts" 476 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-11 update BMRB 'update entry citation' 2015-09-29 original author 'original release' stop_ _Original_release_date 2015-09-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignment of DVU2108 that is part of the Orange Protein complex in Desulfovibrio vulgaris Hildenborough ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26373427 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neca 'Ant nio' J. . 2 Soares Rui . . 3 Carepo Marta S.P. . 4 Pauleta Sofia R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 117 _Page_last 120 _Year 2016 _Details . loop_ _Keyword Desulfovibrio 'NMR assignment' 'anaerobic bacteria' 'cell division' 'novel Mo-Cu cluster' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ORP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ORP $Molecule_1 stop_ _System_molecular_weight 12456.035 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Molecule_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Molecule_1 _Molecular_mass 12456.035 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; MRIVITAQGNTLDSPLDPRF GRARSFIVCDTETGATHAVD VSANMNLAQGAGIQAAQMAA DAGAEAVITGHVGPKAFTAL NRGHIAVYLCDLATPREALA AFIEGKLRPADTADREGHW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ARG 3 3 ILE 4 4 VAL 5 5 ILE 6 6 THR 7 7 ALA 8 8 GLN 9 9 GLY 10 10 ASN 11 11 THR 12 12 LEU 13 13 ASP 14 14 SER 15 15 PRO 16 16 LEU 17 17 ASP 18 18 PRO 19 19 ARG 20 20 PHE 21 21 GLY 22 22 ARG 23 23 ALA 24 24 ARG 25 25 SER 26 26 PHE 27 27 ILE 28 28 VAL 29 29 CYS 30 30 ASP 31 31 THR 32 32 GLU 33 33 THR 34 34 GLY 35 35 ALA 36 36 THR 37 37 HIS 38 38 ALA 39 39 VAL 40 40 ASP 41 41 VAL 42 42 SER 43 43 ALA 44 44 ASN 45 45 MET 46 46 ASN 47 47 LEU 48 48 ALA 49 49 GLN 50 50 GLY 51 51 ALA 52 52 GLY 53 53 ILE 54 54 GLN 55 55 ALA 56 56 ALA 57 57 GLN 58 58 MET 59 59 ALA 60 60 ALA 61 61 ASP 62 62 ALA 63 63 GLY 64 64 ALA 65 65 GLU 66 66 ALA 67 67 VAL 68 68 ILE 69 69 THR 70 70 GLY 71 71 HIS 72 72 VAL 73 73 GLY 74 74 PRO 75 75 LYS 76 76 ALA 77 77 PHE 78 78 THR 79 79 ALA 80 80 LEU 81 81 ASN 82 82 ARG 83 83 GLY 84 84 HIS 85 85 ILE 86 86 ALA 87 87 VAL 88 88 TYR 89 89 LEU 90 90 CYS 91 91 ASP 92 92 LEU 93 93 ALA 94 94 THR 95 95 PRO 96 96 ARG 97 97 GLU 98 98 ALA 99 99 LEU 100 100 ALA 101 101 ALA 102 102 PHE 103 103 ILE 104 104 GLU 105 105 GLY 106 106 LYS 107 107 LEU 108 108 ARG 109 109 PRO 110 110 ALA 111 111 ASP 112 112 THR 113 113 ALA 114 114 ASP 115 115 ARG 116 116 GLU 117 117 GLY 118 118 HIS 119 119 TRP 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 $Molecule_1 'Desulfovibrio vulgaris str. Hildenborough' 882 Bacteria . . . DVU2108 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 $Molecule_1 'recombinant technology' 'Desulfovibrio vulgaris Hildenborough' . . BL21(DE3) pET21c stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15NapoDVU2108 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Molecule_1 1.000 mM '[U-100% 15N]' 'sodium phosphate' 20.000 mM 'natural abundance' DTT 1.000 mM 'natural abundance' NaCl 100.000 mM 'natural abundance' 'sodium azide' 0.001 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N13CapoDVU2108 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Molecule_1 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20.0 mM 'natural abundance' NaCl 100.0 mM 'natural abundance' DTT 1.0 mM 'natural abundance' 'Sodium azide' 1.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Rochus Keller, rkeller@nmr.ch' . . stop_ loop_ _Task Assignment stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task Deposit stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_TopSpin _Saveframe_category software _Name TopSpin _Version 3.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task Processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15NHSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15NHSQC _Sample_label $15NapoDVU2108 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $15N13CapoDVU2108 save_ save_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $15N13CapoDVU2108 save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $15NapoDVU2108 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $15N13CapoDVU2108 save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $15N13CapoDVU2108 save_ save_HBHA(CBCACO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $15N13CapoDVU2108 save_ save_(H)C(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CCO)NH _Sample_label $15N13CapoDVU2108 save_ save_H(CCCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH _Sample_label $15N13CapoDVU2108 save_ save_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label $15N13CapoDVU2108 save_ save_13CHSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 13CHSQC _Sample_label $15N13CapoDVU2108 save_ save_13CNOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 13CNOESY _Sample_label $15N13CapoDVU2108 save_ save_15NHSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 15NHSQC _Sample_label $15NapoDVU2108 save_ ####################### # Sample conditions # ####################### save_Temperature _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file E:/Projects/ORP_DvH/projecto-DVU2108/Deposit/DvHORPFinal.prot' loop_ _Software_label $CARA $CcpNmr_Analysis $TopSpin stop_ loop_ _Experiment_label 15NHSQC HNCO HNCACO HNHA CBCACONH CBCANH HBHA(CBCACO)NH (H)C(CCO)NH H(CCCO)NH (H)CCH-TOCSY 13CHSQC 13CNOESY stop_ loop_ _Sample_label $15NapoDVU2108 $15N13CapoDVU2108 stop_ _Sample_conditions_label $Temperature _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ORP _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 4.207 . 1 2 1 1 MET HB2 H 2.078 . 2 3 1 1 MET HB3 H 1.913 . 2 4 1 1 MET HE H 1.923 . 1 5 1 1 MET C C 171.890 . 1 6 1 1 MET CA C 54.817 . 1 7 1 1 MET CB C 34.904 . 1 8 1 1 MET CG C 30.722 . 1 9 1 1 MET CE C 17.022 . 1 10 2 2 ARG H H 9.305 . 1 11 2 2 ARG HA H 5.276 . 1 12 2 2 ARG HB2 H 1.846 . 2 13 2 2 ARG HB3 H 1.689 . 2 14 2 2 ARG HE H 7.616 . 1 15 2 2 ARG C C 175.081 . 1 16 2 2 ARG CA C 55.517 . 1 17 2 2 ARG CB C 30.532 . 1 18 2 2 ARG CG C 27.466 . 1 19 2 2 ARG CD C 42.985 . 1 20 2 2 ARG N N 126.429 . 1 21 2 2 ARG NE N 83.942 . 1 22 3 3 ILE H H 9.041 . 1 23 3 3 ILE HA H 4.909 . 1 24 3 3 ILE HB H 1.214 . 1 25 3 3 ILE HG12 H 0.917 . 2 26 3 3 ILE HG13 H 0.572 . 2 27 3 3 ILE HG2 H 0.276 . 1 28 3 3 ILE HD1 H -0.040 . 1 29 3 3 ILE C C 174.304 . 1 30 3 3 ILE CA C 58.896 . 1 31 3 3 ILE CB C 41.516 . 1 32 3 3 ILE CG1 C 26.428 . 1 33 3 3 ILE CG2 C 17.768 . 1 34 3 3 ILE CD1 C 13.438 . 1 35 3 3 ILE N N 123.334 . 1 36 4 4 VAL H H 8.167 . 1 37 4 4 VAL HA H 4.940 . 1 38 4 4 VAL HB H 1.411 . 1 39 4 4 VAL HG1 H 0.509 . 2 40 4 4 VAL HG2 H 0.127 . 2 41 4 4 VAL C C 173.808 . 1 42 4 4 VAL CA C 59.666 . 1 43 4 4 VAL CB C 34.352 . 1 44 4 4 VAL CG1 C 21.986 . 2 45 4 4 VAL CG2 C 20.692 . 2 46 4 4 VAL N N 120.224 . 1 47 5 5 ILE H H 8.853 . 1 48 5 5 ILE HA H 5.166 . 1 49 5 5 ILE HB H 1.393 . 1 50 5 5 ILE HG2 H 0.778 . 1 51 5 5 ILE HD1 H 0.664 . 1 52 5 5 ILE C C 177.049 . 1 53 5 5 ILE CA C 59.456 . 1 54 5 5 ILE CB C 41.512 . 1 55 5 5 ILE CG1 C 27.429 . 1 56 5 5 ILE CG2 C 17.358 . 1 57 5 5 ILE CD1 C 14.984 . 1 58 5 5 ILE N N 124.687 . 1 59 6 6 THR H H 8.095 . 1 60 6 6 THR HA H 4.746 . 1 61 6 6 THR HB H 4.432 . 1 62 6 6 THR HG2 H 1.454 . 1 63 6 6 THR C C 174.602 . 1 64 6 6 THR CA C 61.798 . 1 65 6 6 THR CB C 68.498 . 1 66 6 6 THR CG2 C 23.713 . 1 67 6 6 THR N N 116.332 . 1 68 7 7 ALA H H 8.921 . 1 69 7 7 ALA HA H 5.067 . 1 70 7 7 ALA HB H 1.296 . 1 71 7 7 ALA C C 175.561 . 1 72 7 7 ALA CA C 51.531 . 1 73 7 7 ALA CB C 24.416 . 1 74 7 7 ALA N N 125.795 . 1 75 8 8 GLN H H 8.839 . 1 76 8 8 GLN HA H 4.620 . 1 77 8 8 GLN HB2 H 2.304 . 2 78 8 8 GLN HB3 H 1.691 . 2 79 8 8 GLN HG2 H 2.331 . 2 80 8 8 GLN HG3 H 2.088 . 2 81 8 8 GLN HE21 H 7.270 . 1 82 8 8 GLN HE22 H 6.973 . 1 83 8 8 GLN C C 175.230 . 1 84 8 8 GLN CA C 55.314 . 1 85 8 8 GLN CB C 28.898 . 1 86 8 8 GLN CG C 34.702 . 1 87 8 8 GLN CD C 179.331 . 1 88 8 8 GLN N N 118.423 . 1 89 8 8 GLN NE2 N 111.116 . 1 90 9 9 GLY H H 7.110 . 1 91 9 9 GLY HA2 H 4.081 . 2 92 9 9 GLY HA3 H 4.055 . 2 93 9 9 GLY C C 171.956 . 1 94 9 9 GLY CA C 44.438 . 1 95 9 9 GLY N N 105.700 . 1 96 10 10 ASN HA H 4.521 . 1 97 10 10 ASN HB2 H 2.688 . 2 98 10 10 ASN HB3 H 2.374 . 2 99 10 10 ASN HD21 H 7.513 . 1 100 10 10 ASN HD22 H 6.849 . 1 101 10 10 ASN C C 174.734 . 1 102 10 10 ASN CA C 52.615 . 1 103 10 10 ASN CB C 38.560 . 1 104 10 10 ASN CG C 176.850 . 1 105 10 10 ASN ND2 N 112.529 . 1 106 11 11 THR H H 7.522 . 1 107 11 11 THR HA H 4.800 . 1 108 11 11 THR HB H 4.485 . 1 109 11 11 THR HG2 H 1.041 . 1 110 11 11 THR C C 174.999 . 1 111 11 11 THR CA C 59.076 . 1 112 11 11 THR CB C 73.018 . 1 113 11 11 THR CG2 C 21.231 . 1 114 11 11 THR N N 106.785 . 1 115 12 12 LEU HA H 3.800 . 1 116 12 12 LEU HB2 H 1.606 . 2 117 12 12 LEU HB3 H 1.164 . 2 118 12 12 LEU HG H 1.602 . 1 119 12 12 LEU HD1 H 0.762 . 2 120 12 12 LEU HD2 H 0.633 . 2 121 12 12 LEU C C 175.825 . 1 122 12 12 LEU CA C 56.608 . 1 123 12 12 LEU CB C 42.854 . 1 124 12 12 LEU CG C 26.853 . 1 125 12 12 LEU CD1 C 25.554 . 2 126 12 12 LEU CD2 C 23.930 . 2 127 13 13 ASP H H 7.367 . 1 128 13 13 ASP HA H 4.857 . 1 129 13 13 ASP HB2 H 2.908 . 2 130 13 13 ASP HB3 H 2.192 . 2 131 13 13 ASP C C 175.296 . 1 132 13 13 ASP CA C 54.091 . 1 133 13 13 ASP CB C 41.897 . 1 134 13 13 ASP N N 112.836 . 1 135 14 14 SER H H 7.222 . 1 136 14 14 SER HA H 4.455 . 1 137 14 14 SER HB2 H 3.760 . 2 138 14 14 SER HB3 H 3.635 . 2 139 14 14 SER C C 168.252 . 1 140 14 14 SER CA C 58.478 . 1 141 14 14 SER CB C 62.286 . 1 142 14 14 SER N N 119.511 . 1 143 15 15 PRO HA H 4.514 . 1 144 15 15 PRO HB2 H 2.307 . 2 145 15 15 PRO HB3 H 1.539 . 2 146 15 15 PRO HG2 H 2.030 . 2 147 15 15 PRO HG3 H 1.928 . 2 148 15 15 PRO HD2 H 3.837 . 2 149 15 15 PRO HD3 H 3.357 . 2 150 15 15 PRO C C 176.520 . 1 151 15 15 PRO CA C 63.142 . 1 152 15 15 PRO CB C 31.651 . 1 153 15 15 PRO CG C 28.152 . 1 154 15 15 PRO CD C 49.731 . 1 155 16 16 LEU H H 8.298 . 1 156 16 16 LEU HA H 4.060 . 1 157 16 16 LEU HB2 H 1.523 . 2 158 16 16 LEU HB3 H 0.755 . 2 159 16 16 LEU HG H 0.498 . 1 160 16 16 LEU C C 176.520 . 1 161 16 16 LEU CA C 56.485 . 1 162 16 16 LEU CB C 42.273 . 1 163 16 16 LEU CG C 24.471 . 1 164 16 16 LEU CD1 C 26.869 . 1 165 16 16 LEU CD2 C 26.869 . 1 166 16 16 LEU N N 127.188 . 1 167 17 17 ASP H H 8.057 . 1 168 17 17 ASP HA H 5.077 . 1 169 17 17 ASP HB2 H 2.768 . 2 170 17 17 ASP HB3 H 2.002 . 2 171 17 17 ASP C C 175.594 . 1 172 17 17 ASP CA C 49.990 . 1 173 17 17 ASP CB C 43.045 . 1 174 17 17 ASP N N 128.398 . 1 175 18 18 PRO HA H 4.199 . 1 176 18 18 PRO HB2 H 2.438 . 2 177 18 18 PRO HB3 H 1.830 . 2 178 18 18 PRO HG2 H 1.950 . 2 179 18 18 PRO HG3 H 1.897 . 2 180 18 18 PRO C C 175.891 . 1 181 18 18 PRO CA C 62.864 . 1 182 18 18 PRO CB C 33.443 . 1 183 18 18 PRO CG C 27.039 . 1 184 18 18 PRO CD C 50.968 . 1 185 19 19 ARG H H 8.056 . 1 186 19 19 ARG HA H 4.282 . 1 187 19 19 ARG HB2 H 1.805 . 2 188 19 19 ARG HB3 H 1.444 . 2 189 19 19 ARG C C 174.668 . 1 190 19 19 ARG CA C 54.403 . 1 191 19 19 ARG CB C 29.506 . 1 192 19 19 ARG CG C 25.431 . 1 193 19 19 ARG CD C 43.151 . 1 194 19 19 ARG N N 115.902 . 1 195 20 20 PHE HA H 4.236 . 1 196 20 20 PHE HB2 H 3.553 . 2 197 20 20 PHE HB3 H 3.165 . 2 198 20 20 PHE CA C 61.932 . 1 199 20 20 PHE CB C 40.239 . 1 200 21 21 GLY HA2 H 3.647 . 2 201 21 21 GLY HA3 H 3.368 . 2 202 21 21 GLY C C 173.312 . 1 203 21 21 GLY CA C 45.399 . 1 204 22 22 ARG H H 7.158 . 1 205 22 22 ARG HA H 4.369 . 1 206 22 22 ARG HB2 H 1.892 . 2 207 22 22 ARG HB3 H 1.338 . 2 208 22 22 ARG C C 174.769 . 1 209 22 22 ARG CA C 53.877 . 1 210 22 22 ARG CB C 30.690 . 1 211 22 22 ARG CG C 26.822 . 1 212 22 22 ARG CD C 42.825 . 1 213 22 22 ARG N N 114.507 . 1 214 23 23 ALA H H 7.009 . 1 215 23 23 ALA HA H 4.102 . 1 216 23 23 ALA HB H 1.273 . 1 217 23 23 ALA C C 177.446 . 1 218 23 23 ALA CA C 52.397 . 1 219 23 23 ALA CB C 19.206 . 1 220 23 23 ALA N N 122.518 . 1 221 24 24 ARG H H 8.475 . 1 222 24 24 ARG HA H 4.080 . 1 223 24 24 ARG HB2 H 1.939 . 2 224 24 24 ARG HB3 H 1.848 . 2 225 24 24 ARG C C 177.148 . 1 226 24 24 ARG CA C 57.425 . 1 227 24 24 ARG CB C 30.671 . 1 228 24 24 ARG CG C 26.745 . 1 229 24 24 ARG CD C 43.093 . 1 230 24 24 ARG N N 118.990 . 1 231 25 25 SER H H 7.910 . 1 232 25 25 SER HA H 5.221 . 1 233 25 25 SER HB2 H 3.639 . 2 234 25 25 SER HB3 H 3.454 . 2 235 25 25 SER C C 173.167 . 1 236 25 25 SER CA C 57.066 . 1 237 25 25 SER CB C 66.541 . 1 238 25 25 SER N N 112.388 . 1 239 26 26 PHE H H 8.863 . 1 240 26 26 PHE HA H 5.414 . 1 241 26 26 PHE HB2 H 2.926 . 2 242 26 26 PHE HB3 H 2.691 . 2 243 26 26 PHE HD1 H 6.765 . 3 244 26 26 PHE HD2 H 6.765 . 3 245 26 26 PHE C C 175.365 . 1 246 26 26 PHE CA C 52.550 . 1 247 26 26 PHE CB C 40.986 . 1 248 26 26 PHE CD1 C 129.733 . 3 249 26 26 PHE CD2 C 129.733 . 3 250 26 26 PHE N N 120.318 . 1 251 27 27 ILE H H 9.307 . 1 252 27 27 ILE HA H 4.429 . 1 253 27 27 ILE HB H 1.768 . 1 254 27 27 ILE HG12 H 1.309 . 2 255 27 27 ILE HG13 H 0.899 . 2 256 27 27 ILE HG2 H 0.589 . 1 257 27 27 ILE HD1 H 0.393 . 1 258 27 27 ILE C C 175.243 . 1 259 27 27 ILE CA C 59.214 . 1 260 27 27 ILE CB C 36.086 . 1 261 27 27 ILE CG1 C 27.394 . 1 262 27 27 ILE CG2 C 17.678 . 1 263 27 27 ILE CD1 C 8.772 . 1 264 27 27 ILE N N 121.566 . 1 265 28 28 VAL H H 9.229 . 1 266 28 28 VAL HA H 4.465 . 1 267 28 28 VAL HB H 1.141 . 1 268 28 28 VAL C C 175.888 . 1 269 28 28 VAL CA C 61.318 . 1 270 28 28 VAL CB C 30.780 . 1 271 28 28 VAL CG1 C 20.665 . 2 272 28 28 VAL CG2 C 20.468 . 2 273 28 28 VAL N N 129.685 . 1 274 29 29 CYS H H 9.116 . 1 275 29 29 CYS HA H 5.054 . 1 276 29 29 CYS HB2 H 2.537 . 2 277 29 29 CYS HB3 H 2.463 . 2 278 29 29 CYS C C 173.180 . 1 279 29 29 CYS CA C 56.393 . 1 280 29 29 CYS CB C 30.185 . 1 281 29 29 CYS N N 124.628 . 1 282 30 30 ASP H H 8.378 . 1 283 30 30 ASP HA H 5.230 . 1 284 30 30 ASP HB2 H 3.132 . 2 285 30 30 ASP HB3 H 2.316 . 2 286 30 30 ASP C C 178.350 . 1 287 30 30 ASP CA C 52.484 . 1 288 30 30 ASP CB C 42.888 . 1 289 30 30 ASP N N 123.897 . 1 290 31 31 THR H H 9.152 . 1 291 31 31 THR HA H 3.946 . 1 292 31 31 THR HB H 4.414 . 1 293 31 31 THR HG2 H 1.168 . 1 294 31 31 THR C C 175.726 . 1 295 31 31 THR CA C 64.851 . 1 296 31 31 THR CB C 68.303 . 1 297 31 31 THR CG2 C 21.594 . 1 298 31 31 THR N N 116.200 . 1 299 32 32 GLU H H 8.722 . 1 300 32 32 GLU HA H 4.303 . 1 301 32 32 GLU HG2 H 2.205 . 2 302 32 32 GLU HG3 H 2.099 . 2 303 32 32 GLU C C 178.048 . 1 304 32 32 GLU CA C 58.161 . 1 305 32 32 GLU CB C 30.083 . 1 306 32 32 GLU CG C 36.597 . 1 307 32 32 GLU N N 120.567 . 1 308 33 33 THR H H 7.563 . 1 309 33 33 THR HA H 4.357 . 1 310 33 33 THR HB H 4.331 . 1 311 33 33 THR HG2 H 1.122 . 1 312 33 33 THR C C 176.689 . 1 313 33 33 THR CA C 61.469 . 1 314 33 33 THR CB C 70.467 . 1 315 33 33 THR CG2 C 21.223 . 1 316 33 33 THR N N 106.571 . 1 317 34 34 GLY H H 8.172 . 1 318 34 34 GLY HA2 H 4.141 . 2 319 34 34 GLY HA3 H 3.602 . 2 320 34 34 GLY C C 173.486 . 1 321 34 34 GLY CA C 45.251 . 1 322 34 34 GLY N N 111.159 . 1 323 35 35 ALA H H 7.725 . 1 324 35 35 ALA HA H 4.258 . 1 325 35 35 ALA HB H 1.342 . 1 326 35 35 ALA C C 177.446 . 1 327 35 35 ALA CA C 53.169 . 1 328 35 35 ALA CB C 19.444 . 1 329 35 35 ALA N N 123.840 . 1 330 36 36 THR H H 8.168 . 1 331 36 36 THR HA H 5.521 . 1 332 36 36 THR HB H 3.809 . 1 333 36 36 THR HG2 H 1.033 . 1 334 36 36 THR C C 173.874 . 1 335 36 36 THR CA C 59.960 . 1 336 36 36 THR CB C 72.839 . 1 337 36 36 THR CG2 C 21.710 . 1 338 36 36 THR N N 113.348 . 1 339 37 37 HIS H H 8.624 . 1 340 37 37 HIS HA H 4.758 . 1 341 37 37 HIS HB2 H 3.121 . 2 342 37 37 HIS HB3 H 3.091 . 2 343 37 37 HIS HE1 H 7.522 . 1 344 37 37 HIS C C 171.725 . 1 345 37 37 HIS CA C 56.194 . 1 346 37 37 HIS CB C 32.494 . 1 347 37 37 HIS CE1 C 138.090 . 1 348 37 37 HIS N N 119.597 . 1 349 38 38 ALA H H 8.519 . 1 350 38 38 ALA HA H 5.439 . 1 351 38 38 ALA HB H 1.250 . 1 352 38 38 ALA C C 177.082 . 1 353 38 38 ALA CA C 50.553 . 1 354 38 38 ALA CB C 21.406 . 1 355 38 38 ALA N N 123.165 . 1 356 39 39 VAL H H 9.060 . 1 357 39 39 VAL HA H 4.206 . 1 358 39 39 VAL HB H 1.827 . 1 359 39 39 VAL HG1 H 0.906 . 2 360 39 39 VAL HG2 H 0.803 . 2 361 39 39 VAL C C 174.603 . 1 362 39 39 VAL CA C 61.092 . 1 363 39 39 VAL CB C 35.542 . 1 364 39 39 VAL CG1 C 21.140 . 2 365 39 39 VAL CG2 C 20.788 . 2 366 39 39 VAL N N 121.047 . 1 367 40 40 ASP H H 8.566 . 1 368 40 40 ASP HA H 4.703 . 1 369 40 40 ASP HB2 H 2.645 . 2 370 40 40 ASP HB3 H 2.476 . 2 371 40 40 ASP C C 176.091 . 1 372 40 40 ASP CA C 54.019 . 1 373 40 40 ASP CB C 40.856 . 1 374 40 40 ASP N N 126.260 . 1 375 41 41 VAL H H 7.905 . 1 376 41 41 VAL HA H 3.837 . 1 377 41 41 VAL HB H 1.587 . 1 378 41 41 VAL HG1 H 0.217 . 2 379 41 41 VAL HG2 H -0.147 . 2 380 41 41 VAL C C 176.718 . 1 381 41 41 VAL CA C 62.711 . 1 382 41 41 VAL CB C 30.890 . 1 383 41 41 VAL CG1 C 20.790 . 2 384 41 41 VAL CG2 C 19.274 . 2 385 41 41 VAL N N 124.009 . 1 386 42 42 SER H H 8.033 . 1 387 42 42 SER HA H 4.050 . 1 388 42 42 SER C C 175.869 . 1 389 42 42 SER CA C 60.814 . 1 390 42 42 SER CB C 63.222 . 1 391 42 42 SER N N 116.841 . 1 392 43 43 ALA H H 8.085 . 1 393 43 43 ALA HA H 4.081 . 1 394 43 43 ALA HB H 1.231 . 1 395 43 43 ALA C C 178.107 . 1 396 43 43 ALA CA C 53.708 . 1 397 43 43 ALA CB C 18.698 . 1 398 43 43 ALA N N 124.037 . 1 399 44 44 ASN H H 7.854 . 1 400 44 44 ASN HA H 4.589 . 1 401 44 44 ASN HB2 H 2.806 . 2 402 44 44 ASN HB3 H 2.539 . 2 403 44 44 ASN HD21 H 7.494 . 1 404 44 44 ASN HD22 H 6.729 . 1 405 44 44 ASN C C 175.329 . 1 406 44 44 ASN CA C 52.899 . 1 407 44 44 ASN CB C 38.948 . 1 408 44 44 ASN CG C 176.685 . 1 409 44 44 ASN N N 115.365 . 1 410 44 44 ASN ND2 N 112.297 . 1 411 45 45 MET H H 7.684 . 1 412 45 45 MET HA H 4.228 . 1 413 45 45 MET HG2 H 2.434 . 2 414 45 45 MET HG3 H 2.387 . 2 415 45 45 MET HE H 2.050 . 1 416 45 45 MET C C 175.865 . 1 417 45 45 MET CA C 56.028 . 1 418 45 45 MET CB C 32.664 . 1 419 45 45 MET CG C 31.822 . 1 420 45 45 MET CE C 16.953 . 1 421 45 45 MET N N 119.455 . 1 422 46 46 ASN H H 8.470 . 1 423 46 46 ASN HA H 3.862 . 1 424 46 46 ASN HD21 H 7.324 . 1 425 46 46 ASN HD22 H 6.749 . 1 426 46 46 ASN C C 177.280 . 1 427 46 46 ASN CA C 52.429 . 1 428 46 46 ASN CB C 39.012 . 1 429 46 46 ASN CG C 176.917 . 1 430 46 46 ASN N N 119.264 . 1 431 46 46 ASN ND2 N 110.863 . 1 432 47 47 LEU HA H 4.192 . 1 433 47 47 LEU HB2 H 1.563 . 2 434 47 47 LEU HB3 H 1.517 . 2 435 47 47 LEU HG H 1.548 . 1 436 47 47 LEU HD1 H 0.813 . 2 437 47 47 LEU HD2 H 0.750 . 2 438 47 47 LEU CA C 55.555 . 1 439 47 47 LEU CB C 41.872 . 1 440 47 47 LEU CG C 26.770 . 1 441 47 47 LEU CD1 C 24.944 . 2 442 47 47 LEU CD2 C 22.971 . 2 443 48 48 ALA HA H 4.129 . 1 444 48 48 ALA HB H 1.339 . 1 445 48 48 ALA C C 177.975 . 1 446 48 48 ALA CA C 53.335 . 1 447 48 48 ALA CB C 18.611 . 1 448 49 49 GLN H H 7.789 . 1 449 49 49 GLN HA H 4.319 . 1 450 49 49 GLN HB2 H 2.051 . 2 451 49 49 GLN HB3 H 1.874 . 2 452 49 49 GLN HE21 H 6.776 . 1 453 49 49 GLN HE22 H 7.397 . 1 454 49 49 GLN C C 176.155 . 1 455 49 49 GLN CA C 55.689 . 1 456 49 49 GLN CB C 30.100 . 1 457 49 49 GLN CG C 33.841 . 1 458 49 49 GLN CD C 180.157 . 1 459 49 49 GLN N N 116.003 . 1 460 49 49 GLN NE2 N 111.664 . 1 461 50 50 GLY CA C 45.128 . 1 462 51 51 ALA HA H 5.363 . 1 463 51 51 ALA HB H 1.534 . 1 464 51 51 ALA CA C 51.985 . 1 465 51 51 ALA CB C 20.812 . 1 466 52 52 GLY HA2 H 4.112 . 2 467 52 52 GLY HA3 H 3.724 . 2 468 52 52 GLY C C 174.950 . 1 469 52 52 GLY CA C 47.265 . 1 470 53 53 ILE H H 7.764 . 1 471 53 53 ILE HA H 3.733 . 1 472 53 53 ILE HB H 1.829 . 1 473 53 53 ILE HG12 H 1.420 . 2 474 53 53 ILE HG13 H 1.103 . 2 475 53 53 ILE HG2 H 0.827 . 1 476 53 53 ILE HD1 H 0.753 . 1 477 53 53 ILE C C 178.213 . 1 478 53 53 ILE CA C 63.602 . 1 479 53 53 ILE CB C 37.242 . 1 480 53 53 ILE CG1 C 27.827 . 1 481 53 53 ILE CG2 C 17.558 . 1 482 53 53 ILE CD1 C 12.562 . 1 483 53 53 ILE N N 120.017 . 1 484 54 54 GLN H H 7.941 . 1 485 54 54 GLN HA H 4.081 . 1 486 54 54 GLN HB2 H 2.058 . 2 487 54 54 GLN HB3 H 1.977 . 2 488 54 54 GLN HG2 H 2.332 . 2 489 54 54 GLN HG3 H 2.263 . 2 490 54 54 GLN HE21 H 7.135 . 1 491 54 54 GLN HE22 H 6.984 . 1 492 54 54 GLN C C 178.438 . 1 493 54 54 GLN CA C 59.056 . 1 494 54 54 GLN CB C 28.392 . 1 495 54 54 GLN CG C 34.585 . 1 496 54 54 GLN CD C 179.628 . 1 497 54 54 GLN N N 121.154 . 1 498 54 54 GLN NE2 N 112.444 . 1 499 55 55 ALA H H 8.390 . 1 500 55 55 ALA HA H 3.805 . 1 501 55 55 ALA HB H 0.875 . 1 502 55 55 ALA C C 179.120 . 1 503 55 55 ALA CA C 55.445 . 1 504 55 55 ALA CB C 17.710 . 1 505 55 55 ALA N N 122.954 . 1 506 56 56 ALA H H 8.214 . 1 507 56 56 ALA HA H 4.163 . 1 508 56 56 ALA HB H 1.490 . 1 509 56 56 ALA C C 179.463 . 1 510 56 56 ALA CA C 56.052 . 1 511 56 56 ALA CB C 18.409 . 1 512 56 56 ALA N N 119.987 . 1 513 57 57 GLN H H 7.822 . 1 514 57 57 GLN HA H 3.893 . 1 515 57 57 GLN HB2 H 2.180 . 2 516 57 57 GLN HB3 H 2.160 . 2 517 57 57 GLN HE21 H 7.764 . 1 518 57 57 GLN HE22 H 6.826 . 1 519 57 57 GLN C C 178.041 . 1 520 57 57 GLN CA C 58.154 . 1 521 57 57 GLN CB C 27.910 . 1 522 57 57 GLN CG C 33.349 . 1 523 57 57 GLN CD C 180.257 . 1 524 57 57 GLN N N 119.229 . 1 525 57 57 GLN NE2 N 115.480 . 1 526 58 58 MET H H 8.323 . 1 527 58 58 MET HA H 4.161 . 1 528 58 58 MET HB2 H 2.141 . 2 529 58 58 MET HB3 H 1.960 . 2 530 58 58 MET HG2 H 2.683 . 2 531 58 58 MET HG3 H 2.508 . 2 532 58 58 MET HE H 1.880 . 1 533 58 58 MET C C 179.302 . 1 534 58 58 MET CA C 59.179 . 1 535 58 58 MET CB C 32.474 . 1 536 58 58 MET CG C 32.775 . 1 537 58 58 MET CE C 17.649 . 1 538 58 58 MET N N 118.516 . 1 539 59 59 ALA H H 8.414 . 1 540 59 59 ALA HA H 3.769 . 1 541 59 59 ALA HB H 1.201 . 1 542 59 59 ALA C C 178.131 . 1 543 59 59 ALA CA C 55.381 . 1 544 59 59 ALA CB C 16.368 . 1 545 59 59 ALA N N 122.586 . 1 546 60 60 ALA H H 7.718 . 1 547 60 60 ALA HA H 4.064 . 1 548 60 60 ALA HB H 1.438 . 1 549 60 60 ALA C C 182.406 . 1 550 60 60 ALA CA C 55.207 . 1 551 60 60 ALA CB C 17.576 . 1 552 60 60 ALA N N 120.960 . 1 553 61 61 ASP H H 8.965 . 1 554 61 61 ASP HA H 4.310 . 1 555 61 61 ASP HB2 H 2.748 . 2 556 61 61 ASP HB3 H 2.635 . 2 557 61 61 ASP C C 177.776 . 1 558 61 61 ASP CA C 57.138 . 1 559 61 61 ASP CB C 40.029 . 1 560 61 61 ASP N N 121.718 . 1 561 62 62 ALA H H 7.576 . 1 562 62 62 ALA HA H 4.297 . 1 563 62 62 ALA HB H 1.405 . 1 564 62 62 ALA C C 177.135 . 1 565 62 62 ALA CA C 52.140 . 1 566 62 62 ALA CB C 17.525 . 1 567 62 62 ALA N N 119.932 . 1 568 63 63 GLY H H 8.020 . 1 569 63 63 GLY HA2 H 3.907 . 2 570 63 63 GLY HA3 H 3.723 . 2 571 63 63 GLY C C 174.503 . 1 572 63 63 GLY CA C 45.143 . 1 573 63 63 GLY N N 106.485 . 1 574 64 64 ALA H H 7.547 . 1 575 64 64 ALA HA H 3.666 . 1 576 64 64 ALA HB H 1.053 . 1 577 64 64 ALA C C 176.652 . 1 578 64 64 ALA CA C 53.010 . 1 579 64 64 ALA CB C 19.291 . 1 580 64 64 ALA N N 119.073 . 1 581 65 65 GLU H H 8.840 . 1 582 65 65 GLU HA H 4.475 . 1 583 65 65 GLU HB2 H 2.268 . 2 584 65 65 GLU HB3 H 1.986 . 2 585 65 65 GLU HG2 H 2.387 . 2 586 65 65 GLU HG3 H 2.295 . 2 587 65 65 GLU C C 176.408 . 1 588 65 65 GLU CA C 56.230 . 1 589 65 65 GLU CB C 32.126 . 1 590 65 65 GLU CG C 38.006 . 1 591 65 65 GLU N N 117.780 . 1 592 66 66 ALA H H 7.678 . 1 593 66 66 ALA HA H 5.388 . 1 594 66 66 ALA HB H 1.220 . 1 595 66 66 ALA C C 175.007 . 1 596 66 66 ALA CA C 50.621 . 1 597 66 66 ALA CB C 22.400 . 1 598 66 66 ALA N N 119.904 . 1 599 67 67 VAL H H 8.863 . 1 600 67 67 VAL HA H 4.879 . 1 601 67 67 VAL HB H 1.481 . 1 602 67 67 VAL C C 173.573 . 1 603 67 67 VAL CA C 59.353 . 1 604 67 67 VAL CB C 35.465 . 1 605 67 67 VAL CG1 C 21.204 . 2 606 67 67 VAL CG2 C 20.790 . 2 607 67 67 VAL N N 120.166 . 1 608 68 68 ILE H H 8.950 . 1 609 68 68 ILE HA H 5.158 . 1 610 68 68 ILE HB H 1.542 . 1 611 68 68 ILE HG2 H 0.705 . 1 612 68 68 ILE HD1 H 0.236 . 1 613 68 68 ILE C C 174.071 . 1 614 68 68 ILE CA C 59.983 . 1 615 68 68 ILE CB C 38.900 . 1 616 68 68 ILE CG1 C 26.621 . 1 617 68 68 ILE CG2 C 18.672 . 1 618 68 68 ILE CD1 C 13.753 . 1 619 68 68 ILE N N 125.582 . 1 620 69 69 THR H H 8.309 . 1 621 69 69 THR HA H 4.554 . 1 622 69 69 THR HB H 4.051 . 1 623 69 69 THR HG2 H 0.686 . 1 624 69 69 THR C C 172.055 . 1 625 69 69 THR CA C 59.327 . 1 626 69 69 THR CB C 68.268 . 1 627 69 69 THR CG2 C 17.467 . 1 628 69 69 THR N N 120.577 . 1 629 70 70 GLY H H 8.363 . 1 630 70 70 GLY HA3 H 3.832 . 2 631 70 70 GLY C C 173.712 . 1 632 70 70 GLY CA C 46.632 . 1 633 70 70 GLY N N 109.218 . 1 634 71 71 HIS H H 8.133 . 1 635 71 71 HIS HA H 5.172 . 1 636 71 71 HIS HB2 H 2.834 . 2 637 71 71 HIS HB3 H 2.780 . 2 638 71 71 HIS HD2 H 6.728 . 1 639 71 71 HIS HE1 H 7.593 . 1 640 71 71 HIS C C 173.543 . 1 641 71 71 HIS CA C 59.726 . 1 642 71 71 HIS CB C 32.961 . 1 643 71 71 HIS CD2 C 119.869 . 1 644 71 71 HIS CE1 C 138.184 . 1 645 71 71 HIS N N 120.010 . 1 646 72 72 VAL HA H 4.339 . 1 647 72 72 VAL HB H 1.578 . 1 648 72 72 VAL HG1 H 0.604 . 2 649 72 72 VAL HG2 H 0.520 . 2 650 72 72 VAL C C 174.006 . 1 651 72 72 VAL CA C 60.760 . 1 652 72 72 VAL CB C 34.561 . 1 653 72 72 VAL CG1 C 21.656 . 1 654 72 72 VAL CG2 C 21.656 . 1 655 73 73 GLY H H 8.867 . 1 656 73 73 GLY HA2 H 3.864 . 2 657 73 73 GLY HA3 H 4.265 . 2 658 73 73 GLY C C 172.122 . 1 659 73 73 GLY CA C 44.435 . 1 660 73 73 GLY N N 114.005 . 1 661 74 74 PRO HA H 5.169 . 1 662 74 74 PRO HD2 H 2.715 . 2 663 74 74 PRO HD3 H 2.490 . 2 664 74 74 PRO CA C 62.652 . 1 665 74 74 PRO CB C 31.514 . 1 666 74 74 PRO CG C 26.624 . 1 667 74 74 PRO CD C 50.643 . 1 668 75 75 LYS HA H 4.053 . 1 669 75 75 LYS HG2 H 1.512 . 2 670 75 75 LYS HG3 H 1.355 . 2 671 75 75 LYS C C 179.847 . 1 672 75 75 LYS CA C 59.387 . 1 673 75 75 LYS CB C 31.514 . 1 674 75 75 LYS CG C 25.657 . 1 675 75 75 LYS CD C 29.018 . 1 676 75 75 LYS CE C 42.010 . 1 677 76 76 ALA H H 8.232 . 1 678 76 76 ALA HA H 3.808 . 1 679 76 76 ALA HB H 1.434 . 1 680 76 76 ALA C C 178.304 . 1 681 76 76 ALA CA C 54.949 . 1 682 76 76 ALA CB C 18.644 . 1 683 76 76 ALA N N 123.209 . 1 684 77 77 PHE H H 8.679 . 1 685 77 77 PHE HA H 3.620 . 1 686 77 77 PHE HB2 H 3.007 . 2 687 77 77 PHE HB3 H 2.874 . 2 688 77 77 PHE HD1 H 6.868 . 3 689 77 77 PHE HD2 H 6.868 . 3 690 77 77 PHE C C 177.545 . 1 691 77 77 PHE CA C 62.349 . 1 692 77 77 PHE CB C 39.267 . 1 693 77 77 PHE N N 118.346 . 1 694 78 78 THR H H 8.116 . 1 695 78 78 THR HA H 3.723 . 1 696 78 78 THR HB H 4.125 . 1 697 78 78 THR HG2 H 1.171 . 1 698 78 78 THR C C 175.792 . 1 699 78 78 THR CA C 66.934 . 1 700 78 78 THR CB C 68.804 . 1 701 78 78 THR CG2 C 21.331 . 1 702 78 78 THR N N 114.816 . 1 703 79 79 ALA H H 7.352 . 1 704 79 79 ALA HA H 3.905 . 1 705 79 79 ALA HB H 1.345 . 1 706 79 79 ALA C C 180.521 . 1 707 79 79 ALA CA C 55.473 . 1 708 79 79 ALA CB C 18.007 . 1 709 79 79 ALA N N 123.447 . 1 710 80 80 LEU H H 8.210 . 1 711 80 80 LEU HA H 3.788 . 1 712 80 80 LEU HB2 H 1.460 . 2 713 80 80 LEU HB3 H 1.113 . 2 714 80 80 LEU HG H 0.637 . 1 715 80 80 LEU C C 178.504 . 1 716 80 80 LEU CA C 57.926 . 1 717 80 80 LEU CB C 40.390 . 1 718 80 80 LEU CG C 23.326 . 1 719 80 80 LEU CD1 C 25.672 . 1 720 80 80 LEU CD2 C 25.672 . 1 721 80 80 LEU N N 120.110 . 1 722 81 81 ASN H H 8.388 . 1 723 81 81 ASN HA H 4.057 . 1 724 81 81 ASN HB2 H 2.375 . 2 725 81 81 ASN HB3 H 2.330 . 2 726 81 81 ASN HD21 H 7.324 . 1 727 81 81 ASN HD22 H 6.293 . 1 728 81 81 ASN C C 179.860 . 1 729 81 81 ASN CA C 56.878 . 1 730 81 81 ASN CB C 38.834 . 1 731 81 81 ASN CG C 175.693 . 1 732 81 81 ASN N N 117.938 . 1 733 81 81 ASN ND2 N 111.348 . 1 734 82 82 ARG H H 8.301 . 1 735 82 82 ARG HA H 3.852 . 1 736 82 82 ARG HG2 H 1.691 . 2 737 82 82 ARG HG3 H 1.558 . 2 738 82 82 ARG C C 177.214 . 1 739 82 82 ARG CA C 58.837 . 1 740 82 82 ARG CB C 29.465 . 1 741 82 82 ARG CG C 27.291 . 1 742 82 82 ARG CD C 43.230 . 1 743 82 82 ARG N N 120.999 . 1 744 83 83 GLY H H 7.240 . 1 745 83 83 GLY HA2 H 4.103 . 2 746 83 83 GLY HA3 H 3.362 . 2 747 83 83 GLY C C 172.960 . 1 748 83 83 GLY CA C 44.698 . 1 749 83 83 GLY N N 105.004 . 1 750 84 84 HIS H H 7.626 . 1 751 84 84 HIS HA H 4.085 . 1 752 84 84 HIS HB2 H 3.355 . 2 753 84 84 HIS HB3 H 3.285 . 2 754 84 84 HIS HD2 H 6.992 . 1 755 84 84 HIS HE1 H 8.043 . 1 756 84 84 HIS C C 173.806 . 1 757 84 84 HIS CA C 56.473 . 1 758 84 84 HIS CB C 26.408 . 1 759 84 84 HIS CD2 C 120.068 . 1 760 84 84 HIS CE1 C 136.999 . 1 761 84 84 HIS N N 114.124 . 1 762 84 84 HIS ND1 N 195.545 . 1 763 84 84 HIS NE2 N 181.771 . 1 764 85 85 ILE H H 7.884 . 1 765 85 85 ILE HA H 3.821 . 1 766 85 85 ILE HB H 1.402 . 1 767 85 85 ILE HG2 H 0.359 . 1 768 85 85 ILE HD1 H 0.601 . 1 769 85 85 ILE C C 174.734 . 1 770 85 85 ILE CA C 61.267 . 1 771 85 85 ILE CB C 37.719 . 1 772 85 85 ILE CG1 C 26.961 . 1 773 85 85 ILE CG2 C 17.217 . 1 774 85 85 ILE CD1 C 13.428 . 1 775 85 85 ILE N N 121.099 . 1 776 86 86 ALA H H 7.410 . 1 777 86 86 ALA HA H 4.063 . 1 778 86 86 ALA HB H 1.381 . 1 779 86 86 ALA C C 175.472 . 1 780 86 86 ALA CA C 52.053 . 1 781 86 86 ALA CB C 20.728 . 1 782 86 86 ALA N N 129.949 . 1 783 87 87 VAL H H 8.426 . 1 784 87 87 VAL HA H 4.343 . 1 785 87 87 VAL HB H 1.677 . 1 786 87 87 VAL C C 173.168 . 1 787 87 87 VAL CA C 61.260 . 1 788 87 87 VAL CB C 33.713 . 1 789 87 87 VAL CG1 C 22.186 . 2 790 87 87 VAL CG2 C 21.565 . 2 791 87 87 VAL N N 120.891 . 1 792 88 88 TYR H H 9.109 . 1 793 88 88 TYR HA H 4.508 . 1 794 88 88 TYR HB2 H 2.909 . 2 795 88 88 TYR HB3 H 2.584 . 2 796 88 88 TYR C C 173.709 . 1 797 88 88 TYR CA C 56.819 . 1 798 88 88 TYR CB C 40.343 . 1 799 88 88 TYR N N 126.682 . 1 800 89 89 LEU H H 8.556 . 1 801 89 89 LEU HA H 5.185 . 1 802 89 89 LEU HB2 H 1.674 . 2 803 89 89 LEU HB3 H 1.298 . 2 804 89 89 LEU HG H 0.806 . 1 805 89 89 LEU C C 177.909 . 1 806 89 89 LEU CA C 52.630 . 1 807 89 89 LEU CB C 41.117 . 1 808 89 89 LEU CG C 25.012 . 1 809 89 89 LEU CD1 C 22.306 . 1 810 89 89 LEU CD2 C 22.306 . 1 811 89 89 LEU N N 121.270 . 1 812 90 90 CYS H H 8.920 . 1 813 90 90 CYS HA H 4.790 . 1 814 90 90 CYS HB2 H 2.776 . 2 815 90 90 CYS HB3 H 2.627 . 2 816 90 90 CYS C C 171.625 . 1 817 90 90 CYS CA C 57.160 . 1 818 90 90 CYS CB C 31.316 . 1 819 90 90 CYS N N 119.113 . 1 820 91 91 ASP H H 8.363 . 1 821 91 91 ASP HA H 4.826 . 1 822 91 91 ASP C C 175.694 . 1 823 91 91 ASP CA C 52.547 . 1 824 91 91 ASP CB C 41.102 . 1 825 91 91 ASP N N 122.515 . 1 826 92 92 LEU H H 6.952 . 1 827 92 92 LEU HA H 4.360 . 1 828 92 92 LEU HG H 0.732 . 1 829 92 92 LEU C C 176.586 . 1 830 92 92 LEU CA C 54.697 . 1 831 92 92 LEU CB C 41.988 . 1 832 92 92 LEU CG C 26.095 . 1 833 92 92 LEU CD1 C 21.981 . 1 834 92 92 LEU CD2 C 21.981 . 1 835 92 92 LEU N N 119.327 . 1 836 93 93 ALA H H 8.358 . 1 837 93 93 ALA HA H 4.109 . 1 838 93 93 ALA HB H 1.539 . 1 839 93 93 ALA C C 180.025 . 1 840 93 93 ALA CA C 55.742 . 1 841 93 93 ALA CB C 20.473 . 1 842 93 93 ALA N N 117.842 . 1 843 94 94 THR H H 7.044 . 1 844 94 94 THR HA H 5.281 . 1 845 94 94 THR HB H 4.672 . 1 846 94 94 THR HG2 H 1.037 . 1 847 94 94 THR C C 173.312 . 1 848 94 94 THR CA C 58.205 . 1 849 94 94 THR CB C 72.122 . 1 850 94 94 THR CG2 C 21.682 . 1 851 94 94 THR N N 103.612 . 1 852 95 95 PRO HA H 4.134 . 1 853 95 95 PRO HB2 H 2.229 . 2 854 95 95 PRO HB3 H 1.906 . 2 855 95 95 PRO HG2 H 2.020 . 2 856 95 95 PRO HG3 H 1.926 . 2 857 95 95 PRO C C 176.387 . 1 858 95 95 PRO CA C 65.686 . 1 859 95 95 PRO CB C 32.045 . 1 860 95 95 PRO CG C 27.629 . 1 861 95 95 PRO CD C 49.563 . 1 862 96 96 ARG H H 8.542 . 1 863 96 96 ARG HA H 3.526 . 1 864 96 96 ARG HB2 H 1.704 . 2 865 96 96 ARG HB3 H 1.601 . 2 866 96 96 ARG HE H 8.863 . 1 867 96 96 ARG C C 178.702 . 1 868 96 96 ARG CA C 60.745 . 1 869 96 96 ARG CB C 30.186 . 1 870 96 96 ARG CG C 27.286 . 1 871 96 96 ARG CD C 42.429 . 1 872 96 96 ARG N N 116.403 . 1 873 96 96 ARG NE N 82.600 . 1 874 97 97 GLU H H 7.708 . 1 875 97 97 GLU HA H 3.975 . 1 876 97 97 GLU HB2 H 2.137 . 2 877 97 97 GLU HB3 H 2.031 . 2 878 97 97 GLU C C 179.284 . 1 879 97 97 GLU CA C 58.815 . 1 880 97 97 GLU CB C 31.362 . 1 881 97 97 GLU CG C 37.138 . 1 882 97 97 GLU N N 118.011 . 1 883 98 98 ALA H H 8.051 . 1 884 98 98 ALA HA H 3.981 . 1 885 98 98 ALA HB H 1.310 . 1 886 98 98 ALA C C 177.733 . 1 887 98 98 ALA CA C 55.011 . 1 888 98 98 ALA CB C 19.155 . 1 889 98 98 ALA N N 123.157 . 1 890 99 99 LEU H H 8.871 . 1 891 99 99 LEU HA H 3.743 . 1 892 99 99 LEU HB2 H 1.802 . 2 893 99 99 LEU HB3 H 1.284 . 2 894 99 99 LEU HG H 1.536 . 1 895 99 99 LEU HD1 H 0.751 . 2 896 99 99 LEU HD2 H 0.717 . 2 897 99 99 LEU C C 177.825 . 1 898 99 99 LEU CA C 57.746 . 1 899 99 99 LEU CB C 41.775 . 1 900 99 99 LEU CG C 26.154 . 1 901 99 99 LEU CD1 C 25.400 . 2 902 99 99 LEU CD2 C 22.915 . 2 903 99 99 LEU N N 119.108 . 1 904 100 100 ALA H H 7.378 . 1 905 100 100 ALA HA H 3.995 . 1 906 100 100 ALA HB H 1.366 . 1 907 100 100 ALA C C 179.562 . 1 908 100 100 ALA CA C 55.039 . 1 909 100 100 ALA CB C 17.612 . 1 910 100 100 ALA N N 119.273 . 1 911 101 101 ALA H H 7.728 . 1 912 101 101 ALA HA H 3.931 . 1 913 101 101 ALA HB H 1.306 . 1 914 101 101 ALA C C 179.185 . 1 915 101 101 ALA CA C 55.245 . 1 916 101 101 ALA CB C 17.886 . 1 917 101 101 ALA N N 119.058 . 1 918 102 102 PHE H H 8.473 . 1 919 102 102 PHE HA H 3.927 . 1 920 102 102 PHE HB2 H 3.134 . 2 921 102 102 PHE HB3 H 2.857 . 2 922 102 102 PHE HD1 H 6.444 . 3 923 102 102 PHE HD2 H 6.444 . 3 924 102 102 PHE C C 180.094 . 1 925 102 102 PHE CA C 61.165 . 1 926 102 102 PHE CB C 39.106 . 1 927 102 102 PHE N N 118.981 . 1 928 103 103 ILE H H 8.617 . 1 929 103 103 ILE HA H 3.486 . 1 930 103 103 ILE HB H 1.962 . 1 931 103 103 ILE HG12 H 1.749 . 2 932 103 103 ILE HG13 H 1.313 . 2 933 103 103 ILE HG2 H 0.893 . 1 934 103 103 ILE HD1 H 0.829 . 1 935 103 103 ILE C C 177.975 . 1 936 103 103 ILE CA C 64.581 . 1 937 103 103 ILE CB C 37.756 . 1 938 103 103 ILE CG1 C 28.910 . 1 939 103 103 ILE CG2 C 17.001 . 1 940 103 103 ILE CD1 C 12.778 . 1 941 103 103 ILE N N 122.324 . 1 942 104 104 GLU H H 7.849 . 1 943 104 104 GLU HA H 4.075 . 1 944 104 104 GLU HG2 H 2.413 . 2 945 104 104 GLU HG3 H 2.199 . 2 946 104 104 GLU C C 176.652 . 1 947 104 104 GLU CA C 56.842 . 1 948 104 104 GLU CB C 30.234 . 1 949 104 104 GLU CG C 36.796 . 1 950 104 104 GLU N N 117.511 . 1 951 105 105 GLY H H 7.570 . 1 952 105 105 GLY HA2 H 3.904 . 2 953 105 105 GLY HA3 H 3.783 . 2 954 105 105 GLY C C 176.021 . 1 955 105 105 GLY CA C 46.261 . 1 956 105 105 GLY N N 107.689 . 1 957 106 106 LYS H H 8.048 . 1 958 106 106 LYS HA H 4.126 . 1 959 106 106 LYS HB2 H 1.961 . 2 960 106 106 LYS HB3 H 1.555 . 2 961 106 106 LYS HG2 H 1.321 . 2 962 106 106 LYS HG3 H 1.281 . 2 963 106 106 LYS C C 176.652 . 1 964 106 106 LYS CA C 56.655 . 1 965 106 106 LYS CB C 33.503 . 1 966 106 106 LYS CG C 25.593 . 1 967 106 106 LYS CD C 28.854 . 1 968 106 106 LYS CE C 42.203 . 1 969 106 106 LYS N N 116.563 . 1 970 107 107 LEU H H 7.949 . 1 971 107 107 LEU HA H 4.753 . 1 972 107 107 LEU HB2 H 1.775 . 2 973 107 107 LEU HB3 H 1.699 . 2 974 107 107 LEU HG H 0.872 . 1 975 107 107 LEU C C 175.795 . 1 976 107 107 LEU CA C 53.538 . 1 977 107 107 LEU CB C 43.276 . 1 978 107 107 LEU CG C 26.420 . 1 979 107 107 LEU CD1 C 21.981 . 1 980 107 107 LEU CD2 C 21.981 . 1 981 107 107 LEU N N 117.712 . 1 982 108 108 ARG H H 8.555 . 1 983 108 108 ARG HA H 4.891 . 1 984 108 108 ARG HB2 H 1.772 . 2 985 108 108 ARG HB3 H 1.674 . 2 986 108 108 ARG C C 173.279 . 1 987 108 108 ARG CA C 52.714 . 1 988 108 108 ARG CB C 31.171 . 1 989 108 108 ARG CG C 26.745 . 1 990 108 108 ARG CD C 43.093 . 1 991 108 108 ARG N N 121.973 . 1 992 109 109 PRO HA H 3.862 . 1 993 109 109 PRO HB2 H 1.623 . 2 994 109 109 PRO HB3 H 1.471 . 2 995 109 109 PRO HG2 H 1.923 . 2 996 109 109 PRO HG3 H 1.805 . 2 997 109 109 PRO HD2 H 3.747 . 2 998 109 109 PRO HD3 H 3.550 . 2 999 109 109 PRO C C 176.784 . 1 1000 109 109 PRO CA C 61.906 . 1 1001 109 109 PRO CB C 31.262 . 1 1002 109 109 PRO CG C 26.636 . 1 1003 109 109 PRO CD C 50.239 . 1 1004 110 110 ALA H H 8.901 . 1 1005 110 110 ALA HA H 4.215 . 1 1006 110 110 ALA HB H 1.228 . 1 1007 110 110 ALA C C 177.214 . 1 1008 110 110 ALA CA C 52.024 . 1 1009 110 110 ALA CB C 18.889 . 1 1010 110 110 ALA N N 125.616 . 1 1011 111 111 ASP H H 8.494 . 1 1012 111 111 ASP HA H 4.628 . 1 1013 111 111 ASP C C 175.954 . 1 1014 111 111 ASP CA C 53.959 . 1 1015 111 111 ASP CB C 41.886 . 1 1016 111 111 ASP N N 120.231 . 1 1017 112 112 THR H H 7.588 . 1 1018 112 112 THR HA H 3.756 . 1 1019 112 112 THR HB H 3.948 . 1 1020 112 112 THR HG2 H 0.940 . 1 1021 112 112 THR C C 173.147 . 1 1022 112 112 THR CA C 61.248 . 1 1023 112 112 THR CB C 69.938 . 1 1024 112 112 THR CG2 C 20.840 . 1 1025 112 112 THR N N 112.431 . 1 1026 113 113 ALA H H 7.823 . 1 1027 113 113 ALA HA H 3.846 . 1 1028 113 113 ALA HB H 1.112 . 1 1029 113 113 ALA C C 177.214 . 1 1030 113 113 ALA CA C 52.301 . 1 1031 113 113 ALA CB C 19.113 . 1 1032 113 113 ALA N N 124.083 . 1 1033 114 114 ASP H H 8.079 . 1 1034 114 114 ASP HA H 4.460 . 1 1035 114 114 ASP C C 176.255 . 1 1036 114 114 ASP CA C 54.228 . 1 1037 114 114 ASP CB C 41.270 . 1 1038 114 114 ASP N N 118.475 . 1 1039 115 115 ARG H H 8.035 . 1 1040 115 115 ARG HA H 4.184 . 1 1041 115 115 ARG HB2 H 1.688 . 2 1042 115 115 ARG HB3 H 1.524 . 2 1043 115 115 ARG HG2 H 1.390 . 2 1044 115 115 ARG HG3 H 1.326 . 2 1045 115 115 ARG HD2 H 2.909 . 2 1046 115 115 ARG HD3 H 2.864 . 2 1047 115 115 ARG C C 176.181 . 1 1048 115 115 ARG CA C 55.644 . 1 1049 115 115 ARG CB C 30.919 . 1 1050 115 115 ARG CG C 26.853 . 1 1051 115 115 ARG CD C 42.877 . 1 1052 115 115 ARG N N 120.594 . 1 1053 116 116 GLU H H 8.280 . 1 1054 116 116 GLU HA H 4.159 . 1 1055 116 116 GLU HB2 H 1.951 . 2 1056 116 116 GLU HB3 H 1.841 . 2 1057 116 116 GLU HG2 H 2.161 . 2 1058 116 116 GLU HG3 H 1.960 . 2 1059 116 116 GLU C C 176.753 . 1 1060 116 116 GLU CA C 56.550 . 1 1061 116 116 GLU CB C 30.188 . 1 1062 116 116 GLU CG C 36.345 . 1 1063 116 116 GLU N N 120.117 . 1 1064 117 117 GLY H H 8.140 . 1 1065 117 117 GLY C C 173.444 . 1 1066 117 117 GLY CA C 45.118 . 1 1067 117 117 GLY N N 108.883 . 1 1068 118 118 HIS HA H 4.477 . 1 1069 118 118 HIS HB2 H 2.925 . 2 1070 118 118 HIS HB3 H 2.795 . 2 1071 118 118 HIS C C 174.139 . 1 1072 118 118 HIS CA C 56.033 . 1 1073 118 118 HIS CB C 30.770 . 1 1074 119 119 TRP H H 7.486 . 1 1075 119 119 TRP HA H 4.362 . 1 1076 119 119 TRP HB2 H 3.193 . 2 1077 119 119 TRP HB3 H 3.081 . 2 1078 119 119 TRP HD1 H 7.056 . 1 1079 119 119 TRP HE1 H 10.042 . 1 1080 119 119 TRP HE3 H 7.512 . 1 1081 119 119 TRP HZ2 H 7.326 . 1 1082 119 119 TRP HZ3 H 6.970 . 1 1083 119 119 TRP HH2 H 7.044 . 1 1084 119 119 TRP C C 180.488 . 1 1085 119 119 TRP CA C 58.596 . 1 1086 119 119 TRP CB C 30.060 . 1 1087 119 119 TRP CD1 C 126.858 . 1 1088 119 119 TRP CE3 C 121.526 . 1 1089 119 119 TRP CZ2 C 114.225 . 1 1090 119 119 TRP CZ3 C 120.923 . 1 1091 119 119 TRP CH2 C 124.189 . 1 1092 119 119 TRP N N 126.515 . 1 1093 119 119 TRP NE1 N 128.925 . 1 stop_ save_