data_5148 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane Monooxygenase Reductase and Interaction with its Hydroxylase ; _BMRB_accession_number 5148 _BMRB_flat_file_name bmr5148.str _Entry_type original _Submission_date 2001-09-12 _Accession_date 2001-09-13 _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 Muller J. . . 2 Lugovskoy A. A. . 3 Wagner G. . . 4 Lippard S. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 406 "13C chemical shifts" 312 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-01-23 original author . stop_ _Original_release_date 2002-01-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane Monooxygenase Reductase and Interaction with its Hydroxylase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21633978 _PubMed_ID 11772001 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muller J. . . 2 Lugovskoy A. A. . 3 Wagner G. . . 4 Lippard S. J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 42 _Page_last 51 _Year 2002 _Details . loop_ _Keyword '[2Fe-2S] ferredoxin' stop_ save_ ################################## # Molecular system description # ################################## save_system_MMOR _Saveframe_category molecular_system _Mol_system_name 'METHANE MONOOXYGENASE COMPONENT C' _Abbreviation_common MMOR _Enzyme_commission_number 1.14.13.25 loop_ _Mol_system_component_name _Mol_label 'methane monooxygenase component C' $MMOR 'FE2/S2 CLUSTER' $FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'other bound, and free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MMOR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '[2Fe-2S] domain of Methane Monooxygenase Reductase' _Abbreviation_common MMOR-Fd _Molecular_mass . _Mol_thiol_state 'other bound, and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MQRVHTITAVTEDGESLRFE CRSDEDVITAALRQNIFLMS SCREGGCATCKALCSEGDYD LKGCSVQALPPEEEEEGLVL LCRTYPKTDLEIELPYTH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ARG 4 VAL 5 HIS 6 THR 7 ILE 8 THR 9 ALA 10 VAL 11 THR 12 GLU 13 ASP 14 GLY 15 GLU 16 SER 17 LEU 18 ARG 19 PHE 20 GLU 21 CYS 22 ARG 23 SER 24 ASP 25 GLU 26 ASP 27 VAL 28 ILE 29 THR 30 ALA 31 ALA 32 LEU 33 ARG 34 GLN 35 ASN 36 ILE 37 PHE 38 LEU 39 MET 40 SER 41 SER 42 CYS 43 ARG 44 GLU 45 GLY 46 GLY 47 CYS 48 ALA 49 THR 50 CYS 51 LYS 52 ALA 53 LEU 54 CYS 55 SER 56 GLU 57 GLY 58 ASP 59 TYR 60 ASP 61 LEU 62 LYS 63 GLY 64 CYS 65 SER 66 VAL 67 GLN 68 ALA 69 LEU 70 PRO 71 PRO 72 GLU 73 GLU 74 GLU 75 GLU 76 GLU 77 GLY 78 LEU 79 VAL 80 LEU 81 LEU 82 CYS 83 ARG 84 THR 85 TYR 86 PRO 87 LYS 88 THR 89 ASP 90 LEU 91 GLU 92 ILE 93 GLU 94 LEU 95 PRO 96 TYR 97 THR 98 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 1JQ4 "[2fe-2s] Domain Of Methane Monooxygenase Reductase From Methylococcus Capsulatus (Bath)" 100.00 98 100.00 100.00 3.75e-64 GB AAB62391 "methane monooxygenase component C [Methylococcus capsulatus]" 100.00 348 100.00 100.00 4.42e-62 GB AAU92722 "methane monooxygenase, C subunit [Methylococcus capsulatus str. Bath]" 100.00 348 100.00 100.00 4.42e-62 REF WP_010960487 "methane monooxygenase [Methylococcus capsulatus]" 100.00 348 100.00 100.00 4.42e-62 REF YP_113665 "methane monooxygenase subunit C [Methylococcus capsulatus str. Bath]" 100.00 348 100.00 100.00 4.42e-62 SP P22868 "RecName: Full=Methane monooxygenase component C; AltName: Full=Methane hydroxylase; AltName: Full=Methane monooxygenase reducta" 100.00 348 100.00 100.00 4.42e-62 stop_ save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type non-polymer _Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code . _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 14:37:28 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $MMOR 'Methylococcus capsulatus' 414 Bacteria . Methylococcus capsulatus (Bath) stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MMOR 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pRED-Fd stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; A proprietary protease inhibitor tablet has been used ("Complete Mini EDTA free" from Roche Diagnostics, Germany). ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MMOR 0.5 mM '[U-13C; U-15N; U-70% 2H]' 'sodium phosphate buffer' 50 mM . DTT 1 mM . 'sodium dithionite' 1.5 mM . NaN3 0.1 % . 'protease inhibitor' 1 x . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97.0 loop_ _Task processing stop_ _Details MSI save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guentert save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.84 loop_ _Task refinement stop_ _Details Brunger save_ save_XEasy _Saveframe_category software _Name XEasy _Version 1.3.9 loop_ _Task 'data analysis' stop_ _Details 'Xia, Bartels' save_ save_VNMR _Saveframe_category software _Name VNMR _Version 5.1A loop_ _Task collection stop_ _Details Varian save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.5 loop_ _Task collection stop_ _Details Bruker save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY-INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Plus _Field_strength 400 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HN(CA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _Sample_label $sample_1 save_ save_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_1 save_ save_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_15N_TOCSY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_H(C-CO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(C-CO)NH-TOCSY _Sample_label $sample_1 save_ save_(H)C(CO)NH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(C-CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 na temperature 298 1 K 'ionic strength' 50 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_cs_MMOR _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA HN(CO)CA HN(CA)CB HN(COCA)CB HNCO HCCH-TOCSY '15N NOESY-HSQC' '13C NOESY-HSQC' NOESY '15N TOCSY-HSQC' '15N HSQC' H(C-CO)NH-TOCSY (H)C(CO)NH-TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'methane monooxygenase component C' _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 . 2 GLN CA C 55.172 . 1 2 . 2 GLN HA H 4.66 . 1 3 . 2 GLN CB C 28.825 . 1 4 . 2 GLN C C 175.033 . 1 5 . 3 ARG N N 123.131 . 1 6 . 3 ARG H H 8.32 . 1 7 . 3 ARG CA C 55.201 . 1 8 . 3 ARG HA H 4.21 . 1 9 . 3 ARG CB C 30.763 . 1 10 . 3 ARG HB2 H 1.547 . 1 11 . 3 ARG CG C 26.913 . 1 12 . 3 ARG HG2 H 1.424 . 2 13 . 3 ARG HG3 H 1.39 . 2 14 . 3 ARG CD C 43.041 . 1 15 . 3 ARG HD2 H 3.117 . 1 16 . 3 ARG C C 174.511 . 1 17 . 4 VAL N N 119.862 . 1 18 . 4 VAL H H 7.768 . 1 19 . 4 VAL CA C 60.918 . 1 20 . 4 VAL HA H 3.906 . 1 21 . 4 VAL CB C 32.702 . 1 22 . 4 VAL HB H 1.689 . 1 23 . 4 VAL HG1 H 0.676 . 1 24 . 4 VAL HG2 H 0.68 . 1 25 . 4 VAL CG1 C 20.804 . 1 26 . 4 VAL CG2 C 20.747 . 1 27 . 4 VAL C C 173.685 . 1 28 . 5 HIS N N 125.934 . 1 29 . 5 HIS H H 8.128 . 1 30 . 5 HIS CA C 54.206 . 1 31 . 5 HIS HA H 4.748 . 1 32 . 5 HIS CB C 32.218 . 1 33 . 5 HIS HB2 H 2.874 . 2 34 . 5 HIS HB3 H 2.47 . 2 35 . 5 HIS HD2 H 6.389 . 1 36 . 5 HIS C C 173.989 . 1 37 . 6 THR N N 117.95 . 1 38 . 6 THR H H 9.016 . 1 39 . 6 THR CA C 62.409 . 1 40 . 6 THR HA H 4.326 . 1 41 . 6 THR CB C 68.815 . 1 42 . 6 THR HB H 3.653 . 1 43 . 6 THR HG2 H 0.853 . 1 44 . 6 THR CG2 C 21.591 . 1 45 . 6 THR C C 173.076 . 1 46 . 7 ILE N N 129.224 . 1 47 . 7 ILE H H 9.137 . 1 48 . 7 ILE CA C 56.78 . 1 49 . 7 ILE HA H 4.189 . 1 50 . 7 ILE CB C 34.399 . 1 51 . 7 ILE HB H 0.361 . 1 52 . 7 ILE HG2 H 0.247 . 1 53 . 7 ILE CG2 C 17.885 . 1 54 . 7 ILE CG1 C 17.885 . 1 55 . 7 ILE HG12 H 1.098 . 2 56 . 7 ILE HG13 H 0.559 . 2 57 . 7 ILE HD1 H 0.37 . 1 58 . 7 ILE CD1 C 9.257 . 1 59 . 8 THR N N 122.134 . 1 60 . 8 THR H H 8.264 . 1 61 . 8 THR CA C 61.166 . 1 62 . 8 THR HA H 4.75 . 1 63 . 8 THR CB C 68.815 . 1 64 . 8 THR HB H 3.951 . 1 65 . 8 THR HG2 H 0.975 . 1 66 . 8 THR CG2 C 20.794 . 1 67 . 8 THR C C 172.684 . 1 68 . 9 ALA N N 130.097 . 1 69 . 9 ALA H H 9.387 . 1 70 . 9 ALA CA C 48.957 . 1 71 . 9 ALA HA H 5.352 . 1 72 . 9 ALA HB H 1.127 . 1 73 . 9 ALA CB C 19.857 . 1 74 . 9 ALA C C 175.121 . 1 75 . 10 VAL N N 122.291 . 1 76 . 10 VAL H H 8.653 . 1 77 . 10 VAL CA C 59.675 . 1 78 . 10 VAL HA H 5.124 . 1 79 . 10 VAL CB C 33.187 . 1 80 . 10 VAL HB H 1.914 . 1 81 . 10 VAL HG1 H 0.901 . 1 82 . 10 VAL HG2 H 0.804 . 1 83 . 10 VAL CG1 C 20.539 . 1 84 . 10 VAL CG2 C 20.779 . 1 85 . 10 VAL C C 177.077 . 1 86 . 11 THR N N 116.682 . 1 87 . 11 THR H H 8.712 . 1 88 . 11 THR CA C 60.698 . 1 89 . 11 THR HA H 4.515 . 1 90 . 11 THR CB C 70.269 . 1 91 . 11 THR HB H 4.889 . 1 92 . 11 THR HG2 H 1.076 . 1 93 . 11 THR CG2 C 22.388 . 1 94 . 11 THR C C 177.512 . 1 95 . 12 GLU N N 120.267 . 1 96 . 12 GLU H H 8.244 . 1 97 . 12 GLU CA C 58.432 . 1 98 . 12 GLU HA H 3.995 . 1 99 . 12 GLU CB C 29.067 . 1 100 . 12 GLU HB2 H 1.796 . 1 101 . 12 GLU HG2 H 2.111 . 1 102 . 12 GLU C C 176.599 . 1 103 . 13 ASP N N 112.933 . 1 104 . 13 ASP H H 8.07 . 1 105 . 13 ASP CA C 52.715 . 1 106 . 13 ASP HA H 4.579 . 1 107 . 13 ASP CB C 39.489 . 1 108 . 13 ASP HB2 H 2.902 . 2 109 . 13 ASP HB3 H 2.631 . 2 110 . 13 ASP C C 176.599 . 1 111 . 14 GLY N N 107.893 . 1 112 . 14 GLY H H 7.94 . 1 113 . 14 GLY CA C 45.305 . 1 114 . 14 GLY HA2 H 3.439 . 2 115 . 14 GLY HA3 H 4.038 . 2 116 . 14 GLY C C 174.511 . 1 117 . 15 GLU N N 121.793 . 1 118 . 15 GLU H H 7.492 . 1 119 . 15 GLU CA C 55.573 . 1 120 . 15 GLU HA H 4.234 . 1 121 . 15 GLU CB C 29.067 . 1 122 . 15 GLU HB2 H 2.027 . 2 123 . 15 GLU HB3 H 1.837 . 2 124 . 15 GLU CG C 35.652 . 1 125 . 15 GLU HG2 H 2.062 . 2 126 . 15 GLU HG3 H 1.904 . 2 127 . 15 GLU C C 176.251 . 1 128 . 16 SER N N 117.275 . 1 129 . 16 SER H H 8.426 . 1 130 . 16 SER CA C 56.941 . 1 131 . 16 SER HA H 5.172 . 1 132 . 16 SER CB C 64.452 . 1 133 . 16 SER HB2 H 3.588 . 1 134 . 16 SER C C 173.815 . 1 135 . 17 LEU N N 127.408 . 1 136 . 17 LEU H H 9.288 . 1 137 . 17 LEU CA C 53.585 . 1 138 . 17 LEU HA H 4.648 . 1 139 . 17 LEU CB C 43.124 . 1 140 . 17 LEU HB2 H 1.885 . 2 141 . 17 LEU HB3 H 1.455 . 2 142 . 17 LEU CG C 26.775 . 1 143 . 17 LEU HG H 1.633 . 1 144 . 17 LEU HD1 H 0.711 . 1 145 . 17 LEU HD2 H 0.758 . 1 146 . 17 LEU CD1 C 23.994 . 1 147 . 17 LEU CD2 C 23.988 . 1 148 . 18 ARG N N 121.77 . 1 149 . 18 ARG H H 8.31 . 1 150 . 18 ARG CA C 54.082 . 1 151 . 18 ARG HA H 5.687 . 1 152 . 18 ARG CB C 32.218 . 1 153 . 18 ARG HB2 H 1.566 . 2 154 . 18 ARG HB3 H 1.534 . 2 155 . 18 ARG CG C 27.431 . 1 156 . 18 ARG HG2 H 1.447 . 1 157 . 18 ARG CD C 43.379 . 1 158 . 18 ARG HD2 H 3.014 . 1 159 . 18 ARG C C 175.468 . 1 160 . 19 PHE N N 119.884 . 1 161 . 19 PHE H H 8.511 . 1 162 . 19 PHE CA C 55.325 . 1 163 . 19 PHE HA H 4.747 . 1 164 . 19 PHE CB C 37.792 . 1 165 . 19 PHE HB2 H 3.095 . 2 166 . 19 PHE HB3 H 2.793 . 2 167 . 19 PHE HD1 H 6.797 . 1 168 . 19 PHE HE1 H 6.911 . 1 169 . 19 PHE C C 172.336 . 1 170 . 20 GLU N N 119.168 . 1 171 . 20 GLU H H 8.632 . 1 172 . 20 GLU CA C 54.703 . 1 173 . 20 GLU HA H 4.895 . 1 174 . 20 GLU CB C 31.248 . 1 175 . 20 GLU HB2 H 1.878 . 2 176 . 20 GLU HB3 H 1.736 . 2 177 . 20 GLU CG C 36.435 . 1 178 . 20 GLU HG2 H 2.123 . 1 179 . 20 GLU C C 176.599 . 1 180 . 21 CYS N N 120.457 . 1 181 . 21 CYS H H 8.923 . 1 182 . 21 CYS CA C 58.308 . 1 183 . 21 CYS HA H 4.514 . 1 184 . 21 CYS CB C 30.036 . 1 185 . 21 CYS HB2 H 2.436 . 2 186 . 21 CYS HB3 H 1.988 . 2 187 . 21 CYS C C 174.25 . 1 188 . 22 ARG N N 129.721 . 1 189 . 22 ARG H H 10.383 . 1 190 . 22 ARG CA C 56.443 . 1 191 . 22 ARG HA H 4.725 . 1 192 . 22 ARG CB C 31.975 . 1 193 . 22 ARG HB2 H 2.023 . 2 194 . 22 ARG HB3 H 1.891 . 2 195 . 22 ARG CG C 28.333 . 1 196 . 22 ARG HG2 H 1.681 . 2 197 . 22 ARG HG3 H 1.444 . 2 198 . 22 ARG CD C 43.373 . 1 199 . 22 ARG HD2 H 3.154 . 2 200 . 22 ARG HD3 H 3.067 . 2 201 . 22 ARG C C 178.034 . 1 202 . 23 SER N N 112.461 . 1 203 . 23 SER H H 8.57 . 1 204 . 23 SER CA C 60.669 . 1 205 . 23 SER HA H 4.562 . 1 206 . 23 SER CB C 63.725 . 1 207 . 23 SER HB2 H 4.17 . 2 208 . 23 SER HB3 H 4.027 . 2 209 . 23 SER C C 174.424 . 1 210 . 24 ASP N N 116.104 . 1 211 . 24 ASP H H 8.038 . 1 212 . 24 ASP CA C 52.218 . 1 213 . 24 ASP HA H 4.699 . 1 214 . 24 ASP CB C 39.489 . 1 215 . 24 ASP HB2 H 3.002 . 2 216 . 24 ASP HB3 H 2.444 . 2 217 . 24 ASP C C 174.772 . 1 218 . 25 GLU N N 122.526 . 1 219 . 25 GLU H H 7.853 . 1 220 . 25 GLU CA C 54.206 . 1 221 . 25 GLU HA H 4.699 . 1 222 . 25 GLU CB C 33.187 . 1 223 . 25 GLU HB2 H 1.993 . 1 224 . 25 GLU CG C 36.359 . 1 225 . 25 GLU HG2 H 2.336 . 1 226 . 25 GLU C C 171.466 . 1 227 . 26 ASP N N 114.196 . 1 228 . 26 ASP H H 6.745 . 1 229 . 26 ASP CA C 50.718 . 1 230 . 26 ASP HA H 4.629 . 1 231 . 26 ASP CB C 42.397 . 1 232 . 26 ASP HB2 H 2.298 . 2 233 . 26 ASP HB3 H 1.573 . 2 234 . 26 ASP C C 176.207 . 1 235 . 27 VAL N N 117.145 . 1 236 . 27 VAL H H 6.971 . 1 237 . 27 VAL CA C 66.526 . 1 238 . 27 VAL HA H 3.401 . 1 239 . 27 VAL CB C 30.594 . 1 240 . 27 VAL HB H 1.749 . 1 241 . 27 VAL HG1 H 0.797 . 1 242 . 27 VAL HG2 H 0.657 . 1 243 . 27 VAL CG1 C 22.553 . 1 244 . 27 VAL CG2 C 22.543 . 1 245 . 27 VAL C C 176.251 . 1 246 . 28 ILE N N 117.231 . 1 247 . 28 ILE H H 7.196 . 1 248 . 28 ILE CA C 61.539 . 1 249 . 28 ILE HA H 3.688 . 1 250 . 28 ILE CB C 33.914 . 1 251 . 28 ILE HB H 2.287 . 1 252 . 28 ILE C C 177.643 . 1 253 . 29 THR N N 121.692 . 1 254 . 29 THR H H 8.749 . 1 255 . 29 THR CA C 67.015 . 1 256 . 29 THR HA H 3.519 . 1 257 . 29 THR CB C 67.361 . 1 258 . 29 THR HB H 4.019 . 1 259 . 29 THR HG2 H 1.275 . 1 260 . 29 THR CG2 C 22.388 . 1 261 . 29 THR C C 177.382 . 1 262 . 30 ALA N N 123.968 . 1 263 . 30 ALA H H 8.14 . 1 264 . 30 ALA CA C 54.952 . 1 265 . 30 ALA HA H 3.968 . 1 266 . 30 ALA HB H 1.855 . 1 267 . 30 ALA CB C 19.034 . 1 268 . 30 ALA C C 179.905 . 1 269 . 31 ALA N N 122.464 . 1 270 . 31 ALA H H 8.163 . 1 271 . 31 ALA CA C 55.449 . 1 272 . 31 ALA HA H 2.824 . 1 273 . 31 ALA HB H 0.848 . 1 274 . 31 ALA CB C 15.979 . 1 275 . 31 ALA C C 174.946 . 1 276 . 32 LEU N N 117.665 . 1 277 . 32 LEU H H 8.374 . 1 278 . 32 LEU CA C 57.416 . 1 279 . 32 LEU HA H 3.714 . 1 280 . 32 LEU CB C 40.913 . 1 281 . 32 LEU HB2 H 1.749 . 2 282 . 32 LEU HB3 H 1.351 . 2 283 . 32 LEU CG C 26.869 . 1 284 . 32 LEU HG H 1.78 . 1 285 . 32 LEU HD1 H 0.78 . 1 286 . 32 LEU HD2 H 0.775 . 1 287 . 32 LEU CD1 C 25.322 . 1 288 . 32 LEU CD2 C 25.281 . 1 289 . 32 LEU C C 176.891 . 1 290 . 33 ARG N N 117.231 . 1 291 . 33 ARG H H 7.705 . 1 292 . 33 ARG CA C 57.686 . 1 293 . 33 ARG HA H 4.285 . 1 294 . 33 ARG CB C 27.855 . 1 295 . 33 ARG HB2 H 2.017 . 2 296 . 33 ARG HB3 H 1.943 . 2 297 . 33 ARG CG C 27.701 . 1 298 . 33 ARG HG2 H 1.583 . 1 299 . 33 ARG CD C 42.969 . 1 300 . 33 ARG HD2 H 3.181 . 2 301 . 33 ARG HD3 H 2.962 . 2 302 . 33 ARG C C 177.208 . 1 303 . 34 GLN N N 119.675 . 1 304 . 34 GLN H H 7.384 . 1 305 . 34 GLN CA C 55.076 . 1 306 . 34 GLN HA H 4.28 . 1 307 . 34 GLN CB C 29.794 . 1 308 . 34 GLN HB2 H 2.625 . 2 309 . 34 GLN HB3 H 1.548 . 2 310 . 34 GLN CG C 36.466 . 1 311 . 34 GLN HG2 H 2.252 . 2 312 . 34 GLN HG3 H 2.12 . 2 313 . 34 GLN NE2 N 115.701 . 1 314 . 34 GLN HE21 H 9.018 . 1 315 . 34 GLN HE22 H 7.504 . 1 316 . 34 GLN C C 173.511 . 1 317 . 35 ASN N N 113.761 . 1 318 . 35 ASN H H 7.735 . 1 319 . 35 ASN CA C 54.082 . 1 320 . 35 ASN HA H 3.927 . 1 321 . 35 ASN CB C 36.407 . 1 322 . 35 ASN HB2 H 2.977 . 2 323 . 35 ASN HB3 H 2.748 . 2 324 . 35 ASN C C 172.902 . 1 325 . 36 ILE N N 120.006 . 1 326 . 36 ILE H H 7.804 . 1 327 . 36 ILE CA C 59.258 . 1 328 . 36 ILE HA H 3.822 . 1 329 . 36 ILE CB C 37.307 . 1 330 . 36 ILE HB H 1.084 . 1 331 . 36 ILE HG2 H 0.344 . 1 332 . 36 ILE CG2 C 17.036 . 1 333 . 36 ILE CG1 C 26.115 . 1 334 . 36 ILE HG12 H 1.094 . 2 335 . 36 ILE HG13 H 0.834 . 2 336 . 36 ILE HD1 H 0.55 . 1 337 . 36 ILE CD1 C 12.919 . 1 338 . 36 ILE C C 174.381 . 1 339 . 37 PHE N N 126.945 . 1 340 . 37 PHE H H 8.422 . 1 341 . 37 PHE CA C 56.813 . 1 342 . 37 PHE HA H 4.281 . 1 343 . 37 PHE CB C 37.307 . 1 344 . 37 PHE HB2 H 2.822 . 1 345 . 37 PHE HD1 H 7.051 . 1 346 . 37 PHE HE1 H 7.166 . 1 347 . 37 PHE C C 175.12 . 1 348 . 38 LEU N N 124.17 . 1 349 . 38 LEU H H 7.401 . 1 350 . 38 LEU CA C 52.928 . 1 351 . 38 LEU HA H 4.242 . 1 352 . 38 LEU CB C 41.428 . 1 353 . 38 LEU HB2 H 1.441 . 2 354 . 38 LEU HB3 H 1.255 . 2 355 . 38 LEU CG C 26.596 . 1 356 . 38 LEU HG H 0.592 . 1 357 . 38 LEU HD1 H 0.698 . 1 358 . 38 LEU HD2 H 0.699 . 1 359 . 38 LEU CD1 C 22.9 . 1 360 . 38 LEU CD2 C 23.025 . 1 361 . 38 LEU C C 176.512 . 1 362 . 39 MET N N 119.804 . 1 363 . 39 MET H H 7.693 . 1 364 . 39 MET CA C 56.512 . 1 365 . 39 MET HA H 4.154 . 1 366 . 39 MET CB C 31.43 . 1 367 . 39 MET HB2 H 1.956 . 2 368 . 39 MET HB3 H 1.884 . 2 369 . 39 MET CG C 31.43 . 1 370 . 39 MET HG2 H 1.763 . 1 371 . 40 SER N N 115.061 . 1 372 . 40 SER H H 8.141 . 1 373 . 40 SER CA C 51.341 . 1 374 . 40 SER HA H 4.687 . 1 375 . 40 SER HB2 H 3.779 . 1 376 . 51 LYS N N 118.889 . 1 377 . 51 LYS H H 8.935 . 1 378 . 51 LYS CA C 56.397 . 1 379 . 51 LYS HA H 4.167 . 1 380 . 51 LYS CB C 31.952 . 1 381 . 51 LYS HB2 H 1.758 . 1 382 . 51 LYS C C 175.789 . 1 383 . 52 ALA N N 125.992 . 1 384 . 52 ALA H H 8.556 . 1 385 . 52 ALA CA C 50.602 . 1 386 . 52 ALA HA H 4.548 . 1 387 . 52 ALA HB H 1.158 . 1 388 . 52 ALA CB C 21.796 . 1 389 . 52 ALA C C 173.25 . 1 390 . 53 LEU N N 119.689 . 1 391 . 53 LEU H H 7.582 . 1 392 . 53 LEU CA C 53.833 . 1 393 . 53 LEU HA H 4.542 . 1 394 . 53 LEU CB C 44.094 . 1 395 . 53 LEU HB2 H 1.766 . 2 396 . 53 LEU HB3 H 1.354 . 2 397 . 53 LEU CG C 25.044 . 1 398 . 53 LEU HG H 1.159 . 1 399 . 53 LEU HD1 H 0.748 . 1 400 . 53 LEU HD2 H 0.768 . 1 401 . 53 LEU CD1 C 23.451 . 1 402 . 53 LEU CD2 C 22.897 . 1 403 . 53 LEU C C 175.512 . 1 404 . 54 CYS N N 127.379 . 1 405 . 54 CYS H H 8.882 . 1 406 . 54 CYS CA C 57.189 . 1 407 . 54 CYS HA H 4.936 . 1 408 . 54 CYS CB C 25.916 . 1 409 . 54 CYS HB2 H 2.582 . 2 410 . 54 CYS HB3 H 1.887 . 2 411 . 54 CYS C C 173.815 . 1 412 . 55 SER N N 124.951 . 1 413 . 55 SER H H 8.522 . 1 414 . 55 SER CA C 58.784 . 1 415 . 55 SER HA H 4.234 . 1 416 . 55 SER CB C 63.483 . 1 417 . 55 SER HB2 H 3.825 . 2 418 . 55 SER HB3 H 3.543 . 2 419 . 55 SER C C 174.816 . 1 420 . 56 GLU N N 121.134 . 1 421 . 56 GLU H H 7.648 . 1 422 . 56 GLU CA C 56.443 . 1 423 . 56 GLU HA H 4.42 . 1 424 . 56 GLU CB C 32.702 . 1 425 . 56 GLU HB2 H 1.842 . 2 426 . 56 GLU HB3 H 1.74 . 2 427 . 56 GLU CG C 36.172 . 1 428 . 56 GLU HG2 H 2.135 . 1 429 . 56 GLU C C 174.337 . 1 430 . 57 GLY N N 111.998 . 1 431 . 57 GLY H H 8.197 . 1 432 . 57 GLY CA C 43.124 . 1 433 . 57 GLY HA2 H 4.736 . 2 434 . 57 GLY HA3 H 3.517 . 2 435 . 58 ASP N N 117.501 . 1 436 . 58 ASP H H 8.12 . 1 437 . 58 ASP CA C 52.342 . 1 438 . 58 ASP HA H 4.818 . 1 439 . 58 ASP CB C 43.367 . 1 440 . 58 ASP HB2 H 2.32 . 1 441 . 58 ASP C C 174.337 . 1 442 . 59 TYR N N 117.087 . 1 443 . 59 TYR H H 7.385 . 1 444 . 59 TYR CA C 55.176 . 1 445 . 59 TYR HA H 4.887 . 1 446 . 59 TYR CB C 40.458 . 1 447 . 59 TYR HB2 H 2.725 . 2 448 . 59 TYR HB3 H 2.577 . 2 449 . 59 TYR HD1 H 6.618 . 1 450 . 59 TYR HE1 H 6.442 . 1 451 . 59 TYR C C 172.858 . 1 452 . 60 ASP N N 118.937 . 1 453 . 60 ASP H H 9.146 . 1 454 . 60 ASP CA C 52.839 . 1 455 . 60 ASP HA H 5.055 . 1 456 . 60 ASP CB C 43.367 . 1 457 . 60 ASP HB2 H 2.507 . 1 458 . 60 ASP C C 174.99 . 1 459 . 61 LEU N N 123.216 . 1 460 . 61 LEU H H 8.683 . 1 461 . 61 LEU CA C 53.062 . 1 462 . 61 LEU HA H 5.5 . 1 463 . 61 LEU CB C 42.397 . 1 464 . 61 LEU HB2 H 1.828 . 2 465 . 61 LEU HB3 H 1.726 . 2 466 . 61 LEU CG C 26.597 . 1 467 . 61 LEU HG H 1.111 . 1 468 . 61 LEU HD1 H 0.901 . 1 469 . 61 LEU HD2 H 0.892 . 1 470 . 61 LEU CD1 C 25.315 . 1 471 . 61 LEU CD2 C 25.548 . 1 472 . 61 LEU C C 177.686 . 1 473 . 62 LYS N N 123.158 . 1 474 . 62 LYS H H 8.288 . 1 475 . 62 LYS CA C 54.703 . 1 476 . 62 LYS HA H 4.797 . 1 477 . 62 LYS CB C 33.429 . 1 478 . 62 LYS HB2 H 1.826 . 1 479 . 62 LYS CG C 24.834 . 1 480 . 62 LYS HG2 H 1.277 . 2 481 . 62 LYS HG3 H 1.201 . 2 482 . 62 LYS CD C 28.763 . 1 483 . 62 LYS HD2 H 1.12 . 1 484 . 62 LYS CE C 41.503 . 1 485 . 62 LYS HE2 H 2.4 . 1 486 . 62 LYS C C 175.99 . 1 487 . 63 GLY N N 110.61 . 1 488 . 63 GLY H H 8.708 . 1 489 . 63 GLY CA C 46.76 . 1 490 . 63 GLY HA2 H 3.957 . 2 491 . 63 GLY HA3 H 3.857 . 2 492 . 63 GLY C C 175.946 . 1 493 . 64 CYS N N 118.9 . 1 494 . 64 CYS H H 8.801 . 1 495 . 64 CYS CA C 59.124 . 1 496 . 64 CYS HA H 4.836 . 1 497 . 64 CYS CB C 28.569 . 1 498 . 64 CYS HB2 H 3.342 . 2 499 . 64 CYS HB3 H 2.9 . 2 500 . 64 CYS C C 175.531 . 1 501 . 65 SER N N 120.891 . 1 502 . 65 SER H H 8.56 . 1 503 . 65 SER CA C 57.065 . 1 504 . 65 SER HA H 4.42 . 1 505 . 65 SER CB C 63.483 . 1 506 . 65 SER HB2 H 3.911 . 2 507 . 65 SER HB3 H 3.761 . 2 508 . 65 SER C C 176.251 . 1 509 . 66 VAL N N 124.893 . 1 510 . 66 VAL H H 8.677 . 1 511 . 66 VAL CA C 63.606 . 1 512 . 66 VAL HA H 3.869 . 1 513 . 66 VAL CB C 30.763 . 1 514 . 66 VAL HB H 2.112 . 1 515 . 66 VAL HG1 H 0.97 . 1 516 . 66 VAL HG2 H 0.976 . 1 517 . 66 VAL CG1 C 20.806 . 1 518 . 66 VAL CG2 C 20.668 . 1 519 . 66 VAL C C 176.879 . 1 520 . 67 GLN N N 117.231 . 1 521 . 67 GLN H H 7.702 . 1 522 . 67 GLN CA C 57.182 . 1 523 . 67 GLN HA H 3.924 . 1 524 . 67 GLN CB C 27.37 . 1 525 . 67 GLN HB2 H 1.827 . 1 526 . 67 GLN CG C 33.905 . 1 527 . 67 GLN HG2 H 2.241 . 1 528 . 68 ALA N N 120.903 . 1 529 . 68 ALA H H 6.937 . 1 530 . 68 ALA CA C 53.096 . 1 531 . 68 ALA HA H 3.925 . 1 532 . 68 ALA HB H 0.96 . 1 533 . 68 ALA CB C 22.038 . 1 534 . 68 ALA C C 176.12 . 1 535 . 69 LEU N N 116.3 . 1 536 . 69 LEU H H 7.803 . 1 537 . 69 LEU CA C 51.053 . 1 538 . 69 LEU HA H 4.81 . 1 539 . 69 LEU CB C 40.195 . 1 540 . 69 LEU HB2 H 2.014 . 2 541 . 69 LEU HB3 H 1.018 . 2 542 . 70 PRO CD C 50.262 . 1 543 . 70 PRO CA C 61.703 . 1 544 . 70 PRO HA H 4.826 . 1 545 . 70 PRO CB C 31.392 . 1 546 . 70 PRO HB2 H 2.487 . 2 547 . 70 PRO HB3 H 1.991 . 2 548 . 70 PRO CG C 27.572 . 1 549 . 70 PRO HG2 H 2.117 . 1 550 . 70 PRO HD2 H 3.822 . 2 551 . 70 PRO HD3 H 3.693 . 2 552 . 71 PRO CD C 50.279 . 1 553 . 71 PRO CA C 65.268 . 1 554 . 71 PRO HA H 4.413 . 1 555 . 71 PRO CB C 30.763 . 1 556 . 71 PRO HB2 H 2.359 . 2 557 . 71 PRO HB3 H 1.93 . 2 558 . 71 PRO CG C 27.537 . 1 559 . 71 PRO HG2 H 2.137 . 2 560 . 71 PRO HG3 H 2.09 . 2 561 . 71 PRO HD2 H 3.829 . 2 562 . 71 PRO HD3 H 3.685 . 2 563 . 71 PRO C C 178.73 . 1 564 . 72 GLU N N 116.097 . 1 565 . 72 GLU H H 9.499 . 1 566 . 72 GLU CA C 59.053 . 1 567 . 72 GLU HA H 4.045 . 1 568 . 72 GLU CB C 27.181 . 1 569 . 72 GLU HB2 H 1.988 . 2 570 . 72 GLU HB3 H 1.911 . 2 571 . 72 GLU CG C 36.132 . 1 572 . 72 GLU HG2 H 2.288 . 1 573 . 72 GLU C C 179.165 . 1 574 . 73 GLU N N 118.925 . 1 575 . 73 GLU H H 7.296 . 1 576 . 73 GLU CA C 58.183 . 1 577 . 73 GLU HA H 4.071 . 1 578 . 73 GLU CB C 28.34 . 1 579 . 73 GLU HB2 H 2.086 . 2 580 . 73 GLU HB3 H 1.949 . 2 581 . 73 GLU CG C 36.998 . 1 582 . 73 GLU HG2 H 2.222 . 2 583 . 73 GLU HG3 H 2.099 . 2 584 . 73 GLU C C 178.687 . 1 585 . 74 GLU N N 122.319 . 1 586 . 74 GLU H H 7.905 . 1 587 . 74 GLU CA C 58.556 . 1 588 . 74 GLU HA H 4.185 . 1 589 . 74 GLU CB C 28.825 . 1 590 . 74 GLU HB2 H 2.104 . 1 591 . 74 GLU CG C 35.935 . 1 592 . 74 GLU HG2 H 2.379 . 2 593 . 74 GLU HG3 H 2.135 . 2 594 . 75 GLU N N 118.3 . 1 595 . 75 GLU H H 8.248 . 1 596 . 75 GLU CA C 58.059 . 1 597 . 75 GLU HA H 4.049 . 1 598 . 75 GLU CB C 28.825 . 1 599 . 75 GLU HB2 H 2.028 . 1 600 . 75 GLU CG C 36.05 . 1 601 . 75 GLU HG2 H 2.31 . 1 602 . 75 GLU C C 177.208 . 1 603 . 76 GLU N N 116.74 . 1 604 . 76 GLU H H 7.103 . 1 605 . 76 GLU CA C 55.698 . 1 606 . 76 GLU HA H 4.284 . 1 607 . 76 GLU CB C 29.067 . 1 608 . 76 GLU HB2 H 2.225 . 2 609 . 76 GLU HB3 H 2.031 . 2 610 . 76 GLU CG C 35.864 . 1 611 . 76 GLU HG2 H 2.41 . 2 612 . 76 GLU HG3 H 2.303 . 2 613 . 76 GLU C C 175.99 . 1 614 . 77 GLY N N 105.348 . 1 615 . 77 GLY H H 7.534 . 1 616 . 77 GLY CA C 45.063 . 1 617 . 77 GLY HA2 H 4.28 . 2 618 . 77 GLY HA3 H 3.629 . 2 619 . 77 GLY C C 173.598 . 1 620 . 78 LEU N N 120.237 . 1 621 . 78 LEU H H 7.397 . 1 622 . 78 LEU CA C 54.828 . 1 623 . 78 LEU HA H 4.795 . 1 624 . 78 LEU CB C 40.216 . 1 625 . 78 LEU HB2 H 1.561 . 2 626 . 78 LEU HB3 H 1.037 . 2 627 . 78 LEU CG C 28.5 . 1 628 . 78 LEU HG H 1.557 . 1 629 . 78 LEU HD1 H 0.805 . 1 630 . 78 LEU HD2 H 0.726 . 1 631 . 78 LEU CD1 C 25.099 . 1 632 . 78 LEU CD2 C 23.907 . 1 633 . 78 LEU C C 176.381 . 1 634 . 79 VAL N N 111.062 . 1 635 . 79 VAL H H 8.739 . 1 636 . 79 VAL CA C 57.99 . 1 637 . 79 VAL HA H 4.316 . 1 638 . 79 VAL CB C 33.663 . 1 639 . 79 VAL HB H 1.749 . 1 640 . 79 VAL HG1 H 0.172 . 1 641 . 79 VAL HG2 H -0.006 . 1 642 . 79 VAL CG1 C 22.919 . 1 643 . 79 VAL CG2 C 18.358 . 1 644 . 83 ARG CA C 52.593 . 1 645 . 83 ARG CB C 32.161 . 1 646 . 84 THR N N 116.624 . 1 647 . 84 THR H H 6.503 . 1 648 . 84 THR CA C 62.658 . 1 649 . 84 THR HA H 4.335 . 1 650 . 84 THR CB C 67.846 . 1 651 . 84 THR HB H 3.451 . 1 652 . 84 THR HG2 H 0.339 . 1 653 . 84 THR CG2 C 20.083 . 1 654 . 84 THR C C 172.249 . 1 655 . 85 TYR N N 125.876 . 1 656 . 85 TYR H H 8.816 . 1 657 . 85 TYR CA C 53.263 . 1 658 . 85 TYR HA H 5.047 . 1 659 . 85 TYR CB C 37.843 . 1 660 . 85 TYR HB2 H 2.998 . 2 661 . 85 TYR HB3 H 2.875 . 2 662 . 85 TYR HD1 H 6.996 . 1 663 . 85 TYR HE1 H 6.614 . 1 664 . 86 PRO CD C 52.138 . 1 665 . 86 PRO CA C 63.403 . 1 666 . 86 PRO HA H 4.359 . 1 667 . 86 PRO CB C 30.763 . 1 668 . 86 PRO HB2 H 1.991 . 1 669 . 86 PRO CG C 28.232 . 1 670 . 86 PRO HG2 H 1.815 . 1 671 . 86 PRO HD2 H 4.338 . 2 672 . 86 PRO HD3 H 3.69 . 2 673 . 86 PRO C C 175.772 . 1 674 . 87 LYS N N 116.978 . 1 675 . 87 LYS H H 8.565 . 1 676 . 87 LYS CA C 55.325 . 1 677 . 87 LYS HA H 4.193 . 1 678 . 87 LYS CB C 33.187 . 1 679 . 87 LYS HB2 H 1.865 . 2 680 . 87 LYS HB3 H 0.977 . 2 681 . 87 LYS CG C 25.463 . 1 682 . 87 LYS HG2 H 1.275 . 2 683 . 87 LYS HG3 H 1.164 . 2 684 . 87 LYS CD C 29.795 . 1 685 . 87 LYS HD2 H 1.976 . 2 686 . 87 LYS HD3 H 1.875 . 2 687 . 87 LYS CE C 41.405 . 1 688 . 87 LYS HE2 H 2.668 . 2 689 . 87 LYS HE3 H 2.502 . 2 690 . 87 LYS C C 174.816 . 1 691 . 88 THR N N 110.884 . 1 692 . 88 THR H H 7.398 . 1 693 . 88 THR CA C 59.426 . 1 694 . 88 THR HA H 4.047 . 1 695 . 88 THR CB C 73.373 . 1 696 . 88 THR HB H 4.554 . 1 697 . 88 THR HG2 H 1.034 . 1 698 . 88 THR CG2 C 21.566 . 1 699 . 88 THR C C 172.162 . 1 700 . 89 ASP N N 117.021 . 1 701 . 89 ASP H H 8.092 . 1 702 . 89 ASP CA C 55.946 . 1 703 . 89 ASP HA H 4.76 . 1 704 . 89 ASP CB C 39.731 . 1 705 . 89 ASP HB2 H 2.742 . 2 706 . 89 ASP HB3 H 2.451 . 2 707 . 89 ASP C C 176.381 . 1 708 . 90 LEU N N 119.825 . 1 709 . 90 LEU H H 7.98 . 1 710 . 90 LEU CA C 53.129 . 1 711 . 90 LEU HA H 5.22 . 1 712 . 90 LEU CB C 45.305 . 1 713 . 90 LEU HB2 H 1.528 . 2 714 . 90 LEU HB3 H 1.234 . 2 715 . 90 LEU HG H 0.816 . 1 716 . 90 LEU HD1 H 0.431 . 1 717 . 90 LEU HD2 H 0.295 . 1 718 . 91 GLU N N 122.002 . 1 719 . 91 GLU H H 8.304 . 1 720 . 91 GLU CA C 54.828 . 1 721 . 91 GLU HA H 3.849 . 1 722 . 91 GLU CB C 30.279 . 1 723 . 91 GLU HB2 H 1.979 . 2 724 . 91 GLU HB3 H 1.759 . 2 725 . 91 GLU CG C 34.352 . 1 726 . 91 GLU HG2 H 2.042 . 2 727 . 91 GLU HG3 H 1.971 . 2 728 . 91 GLU C C 174.99 . 1 729 . 92 ILE N N 123.158 . 1 730 . 92 ILE H H 9.007 . 1 731 . 92 ILE CA C 57.065 . 1 732 . 92 ILE HA H 5.055 . 1 733 . 92 ILE CB C 40.701 . 1 734 . 92 ILE HB H 1.535 . 1 735 . 92 ILE HG2 H 0.558 . 1 736 . 92 ILE CG2 C 18.03 . 1 737 . 92 ILE CG1 C 26.756 . 1 738 . 92 ILE HG12 H 0.957 . 1 739 . 92 ILE HD1 H 0.465 . 1 740 . 92 ILE CD1 C 12.505 . 1 741 . 92 ILE C C 174.555 . 1 742 . 93 GLU N N 125.558 . 1 743 . 93 GLU H H 9.312 . 1 744 . 93 GLU CA C 54.234 . 1 745 . 93 GLU HA H 4.78 . 1 746 . 93 GLU CB C 29.794 . 1 747 . 93 GLU HB2 H 1.968 . 2 748 . 93 GLU HB3 H 1.826 . 2 749 . 93 GLU CG C 35.38 . 1 750 . 93 GLU HG2 H 2.15 . 2 751 . 93 GLU HG3 H 2.02 . 2 752 . 93 GLU C C 176.033 . 1 753 . 94 LEU N N 126.223 . 1 754 . 94 LEU H H 8.775 . 1 755 . 94 LEU CA C 50.751 . 1 756 . 94 LEU HA H 4.51 . 1 757 . 94 LEU CB C 40.195 . 1 758 . 94 LEU HB2 H 1.341 . 2 759 . 94 LEU HB3 H 0.33 . 2 760 . 94 LEU CG C 27.412 . 1 761 . 94 LEU HG H 1.148 . 1 762 . 94 LEU HD1 H 0.733 . 1 763 . 94 LEU HD2 H 0.592 . 1 764 . 94 LEU CD1 C 25.316 . 1 765 . 94 LEU CD2 C 22.388 . 1 766 . 95 PRO CD C 49.584 . 1 767 . 95 PRO CA C 62.272 . 1 768 . 95 PRO HA H 4.81 . 1 769 . 95 PRO CB C 28.097 . 1 770 . 95 PRO HB2 H 2.339 . 2 771 . 95 PRO HB3 H 1.919 . 2 772 . 95 PRO CG C 27.569 . 1 773 . 95 PRO HG2 H 1.991 . 2 774 . 95 PRO HG3 H 1.765 . 2 775 . 95 PRO HD2 H 3.636 . 2 776 . 95 PRO HD3 H 3.14 . 2 777 . 95 PRO C C 174.946 . 1 778 . 96 TYR N N 116.019 . 1 779 . 96 TYR H H 7.467 . 1 780 . 96 TYR CA C 55.591 . 1 781 . 96 TYR HA H 4.776 . 1 782 . 96 TYR CB C 38.277 . 1 783 . 96 TYR HB2 H 3.255 . 2 784 . 96 TYR HB3 H 3.178 . 2 785 . 96 TYR HD1 H 6.913 . 1 786 . 96 TYR HE1 H 6.698 . 1 787 . 96 TYR C C 175.251 . 1 788 . 97 THR N N 111.825 . 1 789 . 97 THR H H 8.359 . 1 790 . 97 THR CA C 61.134 . 1 791 . 97 THR HA H 4.421 . 1 792 . 97 THR CB C 69.911 . 1 793 . 97 THR HB H 4.312 . 1 794 . 97 THR HG2 H 1.174 . 1 795 . 97 THR CG2 C 22.123 . 1 796 . 98 HIS N N 120.37 . 1 797 . 98 HIS H H 8.336 . 1 stop_ save_