data_7261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of protein ykfF from Escherichia coli. Northeast Structural Genomics target ER397. (CASP Target) ; _BMRB_accession_number 7261 _BMRB_flat_file_name bmr7261.str _Entry_type original _Submission_date 2006-08-10 _Accession_date 2006-08-17 _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 Swapna G. V.T. . 2 Aramini J. M. . 3 Zhao L. . . 4 Cunningham K. . . 5 Janjua H. . . 6 Ma L.-C. . . 7 Xiao R. . . 8 Baran M. C. . 9 Acton T. B. . 10 Liu J. . . 11 Rost B. . . 12 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 478 "13C chemical shifts" 349 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-24 original author . stop_ _Original_release_date 2007-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of protein ykfF from Escherichia coli. Northeast Structural Genomics target ER397 ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Swapna G. V.T. . 2 Aramini J. M. . 3 Zhao L. . . 4 Cunningham K. . . 5 Janjua H. . . 6 Ma L.-C. . . 7 Xiao R. . . 8 Baran M. C. . 9 Acton T. B. . 10 Liu J. . . 11 Rost B. . . 12 Montelione G. T. . stop_ _Journal_abbreviation . _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 . loop_ _Keyword ER397 'NMR structure' 'Northeast Structural Genomics Consortium (NESG)' 'Protein Structure Initiative' PSI-2 stop_ save_ ################################## # Molecular system description # ################################## save_system_ER397 _Saveframe_category molecular_system _Mol_system_name 'Hypothetical protein ykfF' _Abbreviation_common 'Hypothetical protein ykfF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hypothetical protein ykfF' $ER397 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ER397 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hypothetical protein ykfF' _Abbreviation_common 'Hypothetical protein ykfF' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MTQSVLLPPGPFTRRQAQAV TTTYSNITLEDDQGSHFRLV VRDTEGRMVWRAWNFEPDAG EGLNRYIRTSGIRTDTATRL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLN 4 SER 5 VAL 6 LEU 7 LEU 8 PRO 9 PRO 10 GLY 11 PRO 12 PHE 13 THR 14 ARG 15 ARG 16 GLN 17 ALA 18 GLN 19 ALA 20 VAL 21 THR 22 THR 23 THR 24 TYR 25 SER 26 ASN 27 ILE 28 THR 29 LEU 30 GLU 31 ASP 32 ASP 33 GLN 34 GLY 35 SER 36 HIS 37 PHE 38 ARG 39 LEU 40 VAL 41 VAL 42 ARG 43 ASP 44 THR 45 GLU 46 GLY 47 ARG 48 MET 49 VAL 50 TRP 51 ARG 52 ALA 53 TRP 54 ASN 55 PHE 56 GLU 57 PRO 58 ASP 59 ALA 60 GLY 61 GLU 62 GLY 63 LEU 64 ASN 65 ARG 66 TYR 67 ILE 68 ARG 69 THR 70 SER 71 GLY 72 ILE 73 ARG 74 THR 75 ASP 76 THR 77 ALA 78 THR 79 ARG 80 LEU 81 GLU 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-08 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 2HJJ "Solution Nmr Structure Of Protein Ykff From Escherichia Coli. Northeast Structural Genomics Target Er397" 100.00 87 100.00 100.00 8.80e-57 DBJ BAA77918 "hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 90.80 79 100.00 100.00 3.70e-50 DBJ BAJ42093 "CP4-6 prophage; hypothetical protein [Escherichia coli DH1]" 90.80 79 100.00 100.00 3.70e-50 EMBL CDJ70819 "CP4-6 prophage protein [Escherichia coli str. K-12 substr. MC4100]" 90.80 79 100.00 100.00 3.70e-50 EMBL CDY55032 "CP4-6 prophage; predicted protein [Escherichia coli]" 90.80 79 100.00 100.00 3.70e-50 EMBL CDZ19142 "CP4-6 prophage; predicted protein [Escherichia coli]" 90.80 79 100.00 100.00 3.70e-50 EMBL CEE10794 "UPF0401 protein ykfF [Escherichia coli]" 90.80 79 100.00 100.00 3.70e-50 GB AAC73352 "CP4-6 prophage; uncharacterized protein [Escherichia coli str. K-12 substr. MG1655]" 90.80 79 100.00 100.00 3.70e-50 GB ACB01416 "CP4-6 prophage; predicted protein [Escherichia coli str. K-12 substr. DH10B]" 90.80 79 100.00 100.00 3.70e-50 GB ACR62646 "CP4-6 prophage; predicted protein [Escherichia coli BW2952]" 90.80 79 100.00 100.00 3.70e-50 GB ACX40977 "protein of unknown function DUF905 [Escherichia coli DH1]" 90.80 79 100.00 100.00 3.70e-50 GB AGX32420 "CP4-6 prophage; putative protein [Escherichia coli C321.deltaA]" 90.80 79 100.00 100.00 3.70e-50 REF NP_414783 "CP4-6 prophage; uncharacterized protein [Escherichia coli str. K-12 substr. MG1655]" 90.80 79 100.00 100.00 3.70e-50 REF WP_000194654 "MULTISPECIES: CP4-6 prophage; uncharacterized protein [Enterobacteriaceae]" 90.80 79 100.00 100.00 3.70e-50 REF WP_001489226 "hypothetical protein [Escherichia coli]" 90.80 79 98.73 98.73 2.93e-49 REF WP_001490535 "hypothetical protein [Escherichia coli]" 90.80 79 98.73 98.73 2.93e-49 REF WP_016239822 "hypothetical protein [Escherichia coli]" 90.80 79 98.73 98.73 2.41e-49 SP P75677 "RecName: Full=UPF0401 protein YkfF [Escherichia coli K-12]" 90.80 79 100.00 100.00 3.70e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ER397 '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 $ER397 'recombinant technology' 'E. coli' Escherichia coli . . 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 $ER397 0.95 mM '[U-13C; U-15N]' CaCl2 5 mM . NaCl 100 mM . NH4OAc 20 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER397 0.95 mM '[U-13C; U-15N]' CaCl2 5 mM . NaCl 100 mM . NH4OAc 20 mM . DTT 10 mM . NaN3 0.02 % . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER397 0.95 mM '[U-5% 13C; U-15N]' CaCl2 5 mM . NaCl 100 mM . NH4OAc 20 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details Varian save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Task collection stop_ _Details Bruker save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1.1 loop_ _Task refinement stop_ _Details 'Zimmerman, Moseley, Montelione' save_ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.11.2 loop_ _Task refinement stop_ _Details 'Clore et al' save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AutoStruct _Version 2.1.1 loop_ _Task refinement stop_ _Details 'Huang and Montelione' save_ save_AGNUS _Saveframe_category software _Name AGNUS _Version 2.0 loop_ _Task processing stop_ _Details 'Moseley and Montelione' save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 4.1 loop_ _Task 'data analysis' stop_ _Details 'Tejero and Montelione' save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Task 'data analysis' stop_ _Details 'Bhattacharya, Hang, Montelione' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'Brunger et al' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_high_resolution_CH-HSQC_(stereospecific_assignment_of_Val/Leu_methyls)_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'high resolution CH-HSQC (stereospecific assignment of Val/Leu methyls)' _Sample_label . save_ save_3D_GFT_backbone_expts_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT backbone expts' _Sample_label . save_ save_3D_HCCH-COSY_and_HCCH-TOCSYs_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY and HCCH-TOCSYs' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'high resolution CH-HSQC (stereospecific assignment of Val/Leu methyls)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT backbone expts' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY and HCCH-TOCSYs' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 5.5 . pH pressure 1 . atm temperature 293 . K 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hypothetical protein ykfF' _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 THR CA C 61.485 . 1 2 . 2 THR CB C 69.45 . 1 3 . 2 THR CG2 C 21.9 . 1 4 . 2 THR HA H 3.87 . 1 5 . 2 THR HB H 4.127 . 1 6 . 2 THR HG2 H 1.28 . 1 7 . 3 GLN N N 122.6 . 1 8 . 3 GLN H H 8.42 . 1 9 . 3 GLN HA H 4.456 . 1 10 . 3 GLN HB2 H 1.988 . 2 11 . 3 GLN HB3 H 2.096 . 2 12 . 3 GLN HG2 H 2.37 . 1 13 . 3 GLN HG3 H 2.37 . 1 14 . 3 GLN C C 175.62 . 1 15 . 3 GLN CA C 55.8 . 1 16 . 3 GLN CB C 29.9 . 1 17 . 3 GLN CG C 33.6 . 1 18 . 3 GLN NE2 N 112.6 . 1 19 . 3 GLN HE21 H 7.58 . 2 20 . 3 GLN HE22 H 6.899 . 2 21 . 4 SER H H 8.563 . 1 22 . 4 SER HA H 4.44 . 1 23 . 4 SER HB2 H 3.73 . 2 24 . 4 SER HB3 H 3.769 . 2 25 . 4 SER C C 173.90 . 1 26 . 4 SER CA C 58.5 . 1 27 . 4 SER CB C 63.9 . 1 28 . 4 SER N N 118.78 . 1 29 . 5 VAL H H 8.085 . 1 30 . 5 VAL HA H 4.129 . 1 31 . 5 VAL HB H 2.07 . 1 32 . 5 VAL HG1 H 0.86 . 1 33 . 5 VAL HG2 H 0.937 . 1 34 . 5 VAL C C 174.17 . 1 35 . 5 VAL CA C 62.6 . 1 36 . 5 VAL CB C 32.6 . 1 37 . 5 VAL CG1 C 21.17 . 1 38 . 5 VAL CG2 C 20.84 . 1 39 . 5 VAL N N 123.47 . 1 40 . 6 LEU H H 7.854 . 1 41 . 6 LEU HA H 4.438 . 1 42 . 6 LEU HB2 H 1.45 . 1 43 . 6 LEU HB3 H 1.45 . 1 44 . 6 LEU HG H 1.45 . 1 45 . 6 LEU HD1 H 0.796 . 1 46 . 6 LEU HD2 H 0.726 . 1 47 . 6 LEU C C 177.15 . 1 48 . 6 LEU CA C 53.7 . 1 49 . 6 LEU CB C 44.3 . 1 50 . 6 LEU CG C 26.8 . 1 51 . 6 LEU CD1 C 25.78 . 1 52 . 6 LEU CD2 C 22.97 . 1 53 . 6 LEU N N 124.29 . 1 54 . 7 LEU H H 9.020 . 1 55 . 7 LEU HA H 4.447 . 1 56 . 7 LEU HB2 H 1.293 . 2 57 . 7 LEU HB3 H 1.59 . 2 58 . 7 LEU HG H 1.325 . 1 59 . 7 LEU HD1 H 0.308 . 1 60 . 7 LEU HD2 H 0.308 . 1 61 . 7 LEU CA C 53.2 . 1 62 . 7 LEU CB C 40.8 . 1 63 . 7 LEU CG C 26.88 . 1 64 . 7 LEU CD2 C 22.60 . 1 65 . 7 LEU CD1 C 26.8 . 1 66 . 7 LEU N N 123.05 . 1 67 . 8 PRO CA C 62.4 . 1 68 . 8 PRO CB C 30.6 . 1 69 . 8 PRO CG C 27.29 . 1 70 . 8 PRO CD C 49.5 . 1 71 . 8 PRO HA H 4.712 . 1 72 . 8 PRO HB2 H 2.37 . 2 73 . 8 PRO HB3 H 2.18 . 2 74 . 8 PRO HG2 H 2.225 . 2 75 . 8 PRO HG3 H 2.172 . 2 76 . 8 PRO HD2 H 3.469 . 2 77 . 8 PRO HD3 H 3.654 . 2 78 . 9 PRO CA C 64.0 . 1 79 . 9 PRO CB C 31.93 . 1 80 . 9 PRO CG C 27.75 . 1 81 . 9 PRO CD C 49.4 . 1 82 . 9 PRO HA H 4.22 . 1 83 . 9 PRO HB2 H 2.30 . 2 84 . 9 PRO HB3 H 2.02 . 2 85 . 9 PRO HG2 H 2.03 . 1 86 . 9 PRO HG3 H 2.03 . 1 87 . 9 PRO HD2 H 3.66 . 2 88 . 9 PRO HD3 H 3.701 . 2 89 . 10 GLY N N 109.35 . 1 90 . 10 GLY H H 7.92 . 1 91 . 10 GLY CA C 43.6 . 1 92 . 10 GLY HA2 H 3.92 . 2 93 . 10 GLY HA3 H 4.677 . 2 94 . 11 PRO HA H 4.68 . 1 95 . 11 PRO HB2 H 1.858 . 2 96 . 11 PRO HB3 H 2.32 . 2 97 . 11 PRO HG2 H 1.86 . 2 98 . 11 PRO HG3 H 1.944 . 2 99 . 11 PRO HD2 H 3.74 . 1 100 . 11 PRO HD3 H 3.74 . 1 101 . 11 PRO C C 176.56 . 1 102 . 11 PRO CA C 63.1 . 1 103 . 11 PRO CB C 33.6 . 1 104 . 11 PRO CG C 27.23 . 1 105 . 11 PRO CD C 50.83 . 1 106 . 12 PHE H H 8.163 . 1 107 . 12 PHE HA H 5.668 . 1 108 . 12 PHE HB2 H 3.445 . 2 109 . 12 PHE HB3 H 3.051 . 2 110 . 12 PHE C C 175.42 . 1 111 . 12 PHE CA C 54.5 . 1 112 . 12 PHE CB C 42.7 . 1 113 . 12 PHE N N 114.37 . 1 114 . 12 PHE CD1 C 133.2 . 1 115 . 12 PHE CD2 C 133.2 . 1 116 . 12 PHE CE1 C 131.1 . 1 117 . 12 PHE CE2 C 131.1 . 1 118 . 12 PHE CZ C 128.7 . 1 119 . 12 PHE HD1 H 7.40 . 1 120 . 12 PHE HD2 H 7.40 . 1 121 . 12 PHE HE1 H 7.14 . 1 122 . 12 PHE HE2 H 7.14 . 1 123 . 12 PHE HZ H 6.97 . 1 124 . 13 THR H H 9.142 . 1 125 . 13 THR HA H 4.915 . 1 126 . 13 THR HB H 4.94 . 1 127 . 13 THR HG2 H 1.36 . 1 128 . 13 THR C C 176.54 . 1 129 . 13 THR CA C 59.9 . 1 130 . 13 THR CB C 72.5 . 1 131 . 13 THR CG2 C 21.59 . 1 132 . 13 THR N N 110.74 . 1 133 . 14 ARG H H 9.339 . 1 134 . 14 ARG HA H 3.983 . 1 135 . 14 ARG HB2 H 1.968 . 2 136 . 14 ARG HB3 H 1.82 . 2 137 . 14 ARG HG2 H 1.318 . 2 138 . 14 ARG HG3 H 1.06 . 2 139 . 14 ARG HD2 H 2.922 . 2 140 . 14 ARG HD3 H 3.115 . 2 141 . 14 ARG C C 178.13 . 1 142 . 14 ARG CA C 60.3 . 1 143 . 14 ARG CB C 30.3 . 1 144 . 14 ARG CG C 27.84 . 1 145 . 14 ARG CD C 42.5 . 1 146 . 14 ARG N N 122.28 . 1 147 . 14 ARG NE N 81.24 . 1 148 . 14 ARG HE H 7.21 . 1 149 . 15 ARG H H 8.546 . 1 150 . 15 ARG HA H 4.145 . 1 151 . 15 ARG HB2 H 1.808 . 2 152 . 15 ARG HB3 H 1.917 . 2 153 . 15 ARG HG2 H 1.742 . 2 154 . 15 ARG HG3 H 1.684 . 2 155 . 15 ARG HD2 H 3.240 . 2 156 . 15 ARG HD3 H 3.24 . 2 157 . 15 ARG C C 180.02 . 1 158 . 15 ARG CA C 59.4 . 1 159 . 15 ARG CB C 29.9 . 1 160 . 15 ARG CG C 27.46 . 1 161 . 15 ARG CD C 43.24 . 1 162 . 15 ARG N N 119.04 . 1 163 . 15 ARG NE N 81.18 . 1 164 . 15 ARG HE H 7.25 . 1 165 . 16 GLN H H 7.747 . 1 166 . 16 GLN HA H 4.096 . 1 167 . 16 GLN HB2 H 2.632 . 2 168 . 16 GLN HB3 H 1.932 . 2 169 . 16 GLN HG2 H 2.482 . 2 170 . 16 GLN HG3 H 2.589 . 2 171 . 16 GLN C C 179.02 . 1 172 . 16 GLN CA C 58.8 . 1 173 . 16 GLN CB C 28.1 . 1 174 . 16 GLN CG C 34.67 . 1 175 . 16 GLN N N 119.29 . 1 176 . 16 GLN NE2 N 109.8 . 1 177 . 16 GLN HE21 H 7.556 . 2 178 . 16 GLN HE22 H 6.90 . 2 179 . 17 ALA H H 8.733 . 1 180 . 17 ALA HA H 3.95 . 1 181 . 17 ALA HB H 1.849 . 1 182 . 17 ALA C C 179.16 . 1 183 . 17 ALA CA C 55.0 . 1 184 . 17 ALA CB C 20.0 . 1 185 . 17 ALA N N 121.18 . 1 186 . 18 GLN H H 8.588 . 1 187 . 18 GLN HA H 4.373 . 1 188 . 18 GLN HB2 H 2.05 . 2 189 . 18 GLN HB3 H 2.20 . 2 190 . 18 GLN HG2 H 2.30 . 2 191 . 18 GLN HG3 H 2.45 . 2 192 . 18 GLN C C 178.63 . 1 193 . 18 GLN CA C 58.0 . 1 194 . 18 GLN CB C 28.1 . 1 195 . 18 GLN CG C 34.4 . 1 196 . 18 GLN NE2 N 111.0 . 1 197 . 18 GLN HE21 H 7.35 . 2 198 . 18 GLN HE22 H 6.77 . 2 199 . 18 GLN N N 117.53 . 1 200 . 19 ALA H H 7.480 . 1 201 . 19 ALA HA H 4.149 . 1 202 . 19 ALA HB H 1.520 . 1 203 . 19 ALA C C 179.52 . 1 204 . 19 ALA CA C 55.2 . 1 205 . 19 ALA CB C 17.9 . 1 206 . 19 ALA N N 122.07 . 1 207 . 20 VAL H H 7.324 . 1 208 . 20 VAL HA H 3.82 . 1 209 . 20 VAL HB H 2.428 . 1 210 . 20 VAL HG1 H 0.962 . 1 211 . 20 VAL HG2 H 0.962 . 1 212 . 20 VAL C C 178.32 . 1 213 . 20 VAL CA C 66.6 . 1 214 . 20 VAL CB C 32.2 . 1 215 . 20 VAL CG1 C 22.89 . 2 216 . 20 VAL CG2 C 22.892 . 2 217 . 20 VAL N N 117.45 . 1 218 . 21 THR H H 8.759 . 1 219 . 21 THR HA H 4.345 . 1 220 . 21 THR HB H 4.52 . 1 221 . 21 THR HG2 H 1.198 . 1 222 . 21 THR C C 176.84 . 1 223 . 21 THR CA C 65.1 . 1 224 . 21 THR CB C 68.2 . 1 225 . 21 THR CG2 C 22.3 . 1 226 . 21 THR N N 112.17 . 1 227 . 22 THR H H 7.785 . 1 228 . 22 THR HA H 4.227 . 1 229 . 22 THR HB H 4.297 . 1 230 . 22 THR HG2 H 1.269 . 1 231 . 22 THR C C 175.29 . 1 232 . 22 THR CA C 64.3 . 1 233 . 22 THR CB C 69.5 . 1 234 . 22 THR CG2 C 21.58 . 1 235 . 22 THR N N 112.49 . 1 236 . 23 THR H H 7.359 . 1 237 . 23 THR HA H 3.956 . 1 238 . 23 THR HB H 3.817 . 1 239 . 23 THR HG2 H 0.526 . 1 240 . 23 THR C C 173.43 . 1 241 . 23 THR CA C 65.2 . 1 242 . 23 THR CB C 69.98 . 1 243 . 23 THR CG2 C 20.93 . 1 244 . 23 THR N N 117.70 . 1 245 . 24 TYR H H 8.02 . 1 246 . 24 TYR HA H 5.28 . 1 247 . 24 TYR HB2 H 3.137 . 2 248 . 24 TYR HB3 H 2.72 . 2 249 . 24 TYR C C 175.48 . 1 250 . 24 TYR CA C 57.0 . 1 251 . 24 TYR CB C 40.1 . 1 252 . 24 TYR N N 120.81 . 1 253 . 24 TYR CD1 C 133.35 . 1 254 . 24 TYR CD2 C 133.35 . 1 255 . 24 TYR CE1 C 118.13 . 1 256 . 24 TYR CE2 C 118.13 . 1 257 . 24 TYR HD1 H 7.20 . 1 258 . 24 TYR HD2 H 7.20 . 1 259 . 24 TYR HE1 H 6.79 . 1 260 . 24 TYR HE2 H 6.79 . 1 261 . 25 SER H H 8.835 . 1 262 . 25 SER HA H 4.44 . 1 263 . 25 SER HB2 H 3.99 . 2 264 . 25 SER HB3 H 3.85 . 2 265 . 25 SER C C 175.14 . 1 266 . 25 SER CA C 59.4 . 1 267 . 25 SER CB C 63.9 . 1 268 . 25 SER N N 115.18 . 1 269 . 26 ASN H H 8.906 . 1 270 . 26 ASN HA H 4.87 . 1 271 . 26 ASN HB2 H 3.607 . 2 272 . 26 ASN HB3 H 2.564 . 2 273 . 26 ASN C C 173.69 . 1 274 . 26 ASN CA C 52.9 . 1 275 . 26 ASN CB C 36.8 . 1 276 . 26 ASN N N 117.10 . 1 277 . 26 ASN ND2 N 112.9 . 1 278 . 26 ASN HD21 H 7.899 . 2 279 . 26 ASN HD22 H 7.22 . 2 280 . 27 ILE H H 7.368 . 1 281 . 27 ILE HA H 5.365 . 1 282 . 27 ILE HB H 1.65 . 1 283 . 27 ILE HG2 H 0.688 . 1 284 . 27 ILE HG12 H 0.875 . 2 285 . 27 ILE HG13 H 1.533 . 2 286 . 27 ILE HD1 H 0.453 . 1 287 . 27 ILE C C 174.80 . 1 288 . 27 ILE CA C 60.2 . 1 289 . 27 ILE CB C 38.7 . 1 290 . 27 ILE CG1 C 27.5 . 1 291 . 27 ILE CG2 C 17.38 . 1 292 . 27 ILE CD1 C 14.31 . 1 293 . 27 ILE N N 120.93 . 1 294 . 28 THR H H 8.956 . 1 295 . 28 THR HA H 4.704 . 1 296 . 28 THR HB H 4.14 . 1 297 . 28 THR HG2 H 1.120 . 1 298 . 28 THR CA C 58.8 . 1 299 . 28 THR CB C 71.2 . 1 300 . 28 THR CG2 C 23.72 . 1 301 . 28 THR N N 116.34 . 1 302 . 29 LEU H H 8.648 . 1 303 . 29 LEU HA H 5.197 . 1 304 . 29 LEU HB2 H 1.728 . 2 305 . 29 LEU HB3 H 1.42 . 2 306 . 29 LEU HG H 1.643 . 1 307 . 29 LEU HD2 H 0.632 . 1 308 . 29 LEU HD1 H 0.311 . 1 309 . 29 LEU C C 176.71 . 1 310 . 29 LEU CA C 55.5 . 1 311 . 29 LEU CB C 43.2 . 1 312 . 29 LEU CG C 29.14 . 1 313 . 29 LEU CD2 C 24.3 . 1 314 . 29 LEU CD1 C 26.38 . 1 315 . 29 LEU N N 125.23 . 1 316 . 30 GLU H H 9.198 . 1 317 . 30 GLU C C 173.64 . 1 318 . 30 GLU HA H 4.73 . 1 319 . 30 GLU HB2 H 1.35 . 2 320 . 30 GLU HB3 H 2.022 . 2 321 . 30 GLU HG2 H 2.022 . 2 322 . 30 GLU HG3 H 2.199 . 2 323 . 30 GLU CA C 54.2 . 1 324 . 30 GLU CB C 33.8 . 1 325 . 30 GLU CG C 36.1 . 1 326 . 30 GLU N N 126.66 . 1 327 . 31 ASP H H 8.80 . 1 328 . 31 ASP HA H 4.181 . 1 329 . 31 ASP HB2 H 2.898 . 2 330 . 31 ASP HB3 H 2.424 . 2 331 . 31 ASP C C 174.97 . 1 332 . 31 ASP CA C 55.4 . 1 333 . 31 ASP CB C 40.9 . 1 334 . 31 ASP N N 117.86 . 1 335 . 32 ASP H H 8.16 . 1 336 . 32 ASP HA H 4.608 . 1 337 . 32 ASP HB2 H 3.03 . 2 338 . 32 ASP HB3 H 2.296 . 2 339 . 32 ASP C C 177.63 . 1 340 . 32 ASP CA C 55.5 . 1 341 . 32 ASP CB C 40.5 . 1 342 . 32 ASP N N 113.51 . 1 343 . 33 GLN H H 9.148 . 1 344 . 33 GLN HA H 4.68 . 1 345 . 33 GLN HB2 H 2.45 . 2 346 . 33 GLN HB3 H 1.873 . 2 347 . 33 GLN HG2 H 2.469 . 2 348 . 33 GLN HG3 H 2.594 . 2 349 . 33 GLN C C 177.11 . 1 350 . 33 GLN CA C 54.4 . 1 351 . 33 GLN CB C 28.7 . 1 352 . 33 GLN CG C 33.2 . 1 353 . 33 GLN N N 128.35 . 1 354 . 33 GLN NE2 N 111.4 . 1 355 . 33 GLN HE21 H 7.46 . 2 356 . 33 GLN HE22 H 6.87 . 2 357 . 34 GLY H H 8.994 . 1 358 . 34 GLY HA2 H 4.479 . 2 359 . 34 GLY HA3 H 3.44 . 2 360 . 34 GLY C C 174.51 . 1 361 . 34 GLY CA C 46.4 . 1 362 . 34 GLY N N 112.51 . 1 363 . 35 SER H H 8.428 . 1 364 . 35 SER HA H 4.427 . 1 365 . 35 SER HB2 H 3.878 . 2 366 . 35 SER HB3 H 3.92 . 2 367 . 35 SER C C 174.53 . 1 368 . 35 SER CA C 59.8 . 1 369 . 35 SER CB C 63.20 . 1 370 . 35 SER N N 119.10 . 1 371 . 36 HIS H H 7.377 . 1 372 . 36 HIS HA H 5.90 . 1 373 . 36 HIS HB2 H 3.26 . 1 374 . 36 HIS HB3 H 3.26 . 1 375 . 36 HIS C C 172.86 . 1 376 . 36 HIS CA C 52.4 . 1 377 . 36 HIS CB C 32.2 . 1 378 . 36 HIS N N 116.72 . 1 379 . 36 HIS CE1 C 136.9 . 1 380 . 36 HIS HE1 H 7.89 . 1 381 . 36 HIS CD2 C 118.5 . 1 382 . 36 HIS HD2 H 6.988 . 1 383 . 37 PHE H H 8.371 . 1 384 . 37 PHE HA H 5.567 . 1 385 . 37 PHE HB2 H 3.566 . 2 386 . 37 PHE HB3 H 3.045 . 2 387 . 37 PHE C C 172.54 . 1 388 . 37 PHE CA C 57.0 . 1 389 . 37 PHE CB C 39.8 . 1 390 . 37 PHE N N 116.47 . 1 391 . 37 PHE CD1 C 133.0 . 1 392 . 37 PHE CD2 C 133.0 . 1 393 . 37 PHE CE1 C 130.4 . 1 394 . 37 PHE CE2 C 130.4 . 1 395 . 37 PHE CZ C 128.6 . 1 396 . 37 PHE HD1 H 7.0 . 1 397 . 37 PHE HD2 H 7.0 . 1 398 . 37 PHE HE1 H 7.23 . 1 399 . 37 PHE HE2 H 7.23 . 1 400 . 37 PHE HZ H 7.10 . 1 401 . 38 ARG H H 8.726 . 1 402 . 38 ARG HA H 5.209 . 1 403 . 38 ARG HB2 H 0.947 . 1 404 . 38 ARG HB3 H 0.947 . 1 405 . 38 ARG HG2 H 0.045 . 2 406 . 38 ARG HG3 H 0.095 . 2 407 . 38 ARG HD2 H 1.45 . 2 408 . 38 ARG HD3 H 2.175 . 2 409 . 38 ARG C C 176.73 . 1 410 . 38 ARG CA C 54.9 . 1 411 . 38 ARG CB C 34.3 . 1 412 . 38 ARG CG C 26.92 . 1 413 . 38 ARG CD C 44.1 . 1 414 . 38 ARG N N 118.20 . 1 415 . 38 ARG NE N 83.85 . 1 416 . 38 ARG HE H 6.68 . 1 417 . 39 LEU H H 8.121 . 1 418 . 39 LEU HA H 5.469 . 1 419 . 39 LEU HB2 H 1.698 . 2 420 . 39 LEU HB3 H 1.389 . 2 421 . 39 LEU HG H 1.79 . 1 422 . 39 LEU HD1 H 0.748 . 1 423 . 39 LEU HD2 H 0.892 . 1 424 . 39 LEU C C 175.96 . 1 425 . 39 LEU CA C 53.8 . 1 426 . 39 LEU CB C 45.6 . 1 427 . 39 LEU CG C 27.6 . 1 428 . 39 LEU CD1 C 26.19 . 1 429 . 39 LEU CD2 C 24.62 . 1 430 . 39 LEU N N 120.37 . 1 431 . 40 VAL H H 8.880 . 1 432 . 40 VAL HA H 4.382 . 1 433 . 40 VAL HB H 1.940 . 1 434 . 40 VAL HG2 H 0.562 . 1 435 . 40 VAL HG1 H 0.691 . 1 436 . 40 VAL C C 174.44 . 1 437 . 40 VAL CA C 61.3 . 1 438 . 40 VAL CB C 34.7 . 1 439 . 40 VAL CG2 C 21.40 . 1 440 . 40 VAL CG1 C 21.66 . 1 441 . 40 VAL N N 121.60 . 1 442 . 41 VAL H H 9.127 . 1 443 . 41 VAL HA H 4.585 . 1 444 . 41 VAL HB H 1.821 . 1 445 . 41 VAL HG1 H 0.620 . 1 446 . 41 VAL HG2 H 0.739 . 1 447 . 41 VAL C C 175.67 . 1 448 . 41 VAL CA C 61.0 . 1 449 . 41 VAL CB C 32.8 . 1 450 . 41 VAL CG1 C 20.45 . 1 451 . 41 VAL CG2 C 20.59 . 1 452 . 41 VAL N N 126.40 . 1 453 . 42 ARG H H 8.358 . 1 454 . 42 ARG HA H 5.412 . 1 455 . 42 ARG HB2 H 1.516 . 2 456 . 42 ARG HB3 H 1.386 . 2 457 . 42 ARG HG2 H 1.119 . 2 458 . 42 ARG HG3 H 1.516 . 2 459 . 42 ARG HD2 H 2.925 . 2 460 . 42 ARG HD3 H 3.019 . 2 461 . 42 ARG C C 175.45 . 1 462 . 42 ARG CA C 54.2 . 1 463 . 42 ARG CB C 34.2 . 1 464 . 42 ARG CG C 29.7 . 1 465 . 42 ARG CD C 42.59 . 1 466 . 42 ARG N N 126.43 . 1 467 . 42 ARG NE N 84.71 . 1 468 . 42 ARG HE H 7.28 . 1 469 . 43 ASP H H 8.551 . 1 470 . 43 ASP HA H 4.841 . 1 471 . 43 ASP HB2 H 3.503 . 2 472 . 43 ASP HB3 H 2.568 . 2 473 . 43 ASP C C 178.94 . 1 474 . 43 ASP CA C 52.2 . 1 475 . 43 ASP CB C 41.2 . 1 476 . 43 ASP N N 119.69 . 1 477 . 44 THR H H 8.008 . 1 478 . 44 THR HA H 3.997 . 1 479 . 44 THR HB H 4.360 . 1 480 . 44 THR HG2 H 1.321 . 1 481 . 44 THR C C 175.90 . 1 482 . 44 THR CA C 64.8 . 1 483 . 44 THR CB C 68.6 . 1 484 . 44 THR CG2 C 22.3 . 1 485 . 44 THR N N 109.15 . 1 486 . 45 GLU H H 8.067 . 1 487 . 45 GLU HA H 4.456 . 1 488 . 45 GLU HB2 H 2.272 . 2 489 . 45 GLU HB3 H 1.988 . 2 490 . 45 GLU HG2 H 2.205 . 1 491 . 45 GLU HG3 H 2.205 . 1 492 . 45 GLU C C 176.57 . 1 493 . 45 GLU CA C 55.9 . 1 494 . 45 GLU CB C 29.55 . 1 495 . 45 GLU CG C 36.89 . 1 496 . 45 GLU N N 120.03 . 1 497 . 46 GLY H H 8.141 . 1 498 . 46 GLY HA2 H 4.218 . 2 499 . 46 GLY HA3 H 3.612 . 2 500 . 46 GLY C C 174.46 . 1 501 . 46 GLY CA C 45.5 . 1 502 . 46 GLY N N 108.38 . 1 503 . 47 ARG H H 8.676 . 1 504 . 47 ARG HA H 4.209 . 1 505 . 47 ARG HB2 H 1.920 . 2 506 . 47 ARG HB3 H 1.694 . 2 507 . 47 ARG HG2 H 1.545 . 2 508 . 47 ARG HG3 H 1.55 . 2 509 . 47 ARG HD2 H 3.11 . 2 510 . 47 ARG HD3 H 3.21 . 2 511 . 47 ARG C C 176.30 . 1 512 . 47 ARG CA C 56.0 . 1 513 . 47 ARG CB C 30.18 . 1 514 . 47 ARG CG C 27.66 . 1 515 . 47 ARG CD C 43.21 . 1 516 . 47 ARG N N 124.15 . 1 517 . 47 ARG NE N 85.04 . 1 518 . 47 ARG HE H 7.21 . 1 519 . 48 MET H H 8.752 . 1 520 . 48 MET HA H 4.077 . 1 521 . 48 MET HB2 H 2.337 . 2 522 . 48 MET HB3 H 2.077 . 2 523 . 48 MET HG2 H 1.855 . 2 524 . 48 MET HG3 H 1.977 . 2 525 . 48 MET HE H 1.81 . 1 526 . 48 MET CE C 16.2 . 1 527 . 48 MET C C 175.85 . 1 528 . 48 MET CA C 58.0 . 1 529 . 48 MET CB C 31.8 . 1 530 . 48 MET CG C 31.97 . 1 531 . 48 MET N N 123.15 . 1 532 . 49 VAL H H 9.015 . 1 533 . 49 VAL HA H 4.11 . 1 534 . 49 VAL HB H 1.743 . 1 535 . 49 VAL HG2 H 0.816 . 1 536 . 49 VAL HG1 H 0.845 . 1 537 . 49 VAL C C 175.24 . 1 538 . 49 VAL CA C 63.2 . 1 539 . 49 VAL CB C 33.5 . 1 540 . 49 VAL CG2 C 20.68 . 1 541 . 49 VAL CG1 C 21.7 . 1 542 . 49 VAL N N 126.03 . 1 543 . 50 TRP H H 7.506 . 1 544 . 50 TRP HA H 4.371 . 1 545 . 50 TRP HB2 H 2.501 . 2 546 . 50 TRP HB3 H 1.857 . 2 547 . 50 TRP CA C 57.25 . 1 548 . 50 TRP CB C 32.85 . 1 549 . 50 TRP N N 118.41 . 1 550 . 50 TRP NE1 N 129.6 . 1 551 . 50 TRP HE1 H 10.78 . 1 552 . 50 TRP CH2 C 124.8 . 1 553 . 50 TRP HH2 H 7.29 . 1 554 . 50 TRP CZ2 C 114.6 . 1 555 . 50 TRP HZ2 H 7.588 . 1 556 . 50 TRP CZ3 C 121.7 . 1 557 . 50 TRP HZ3 H 7.18 . 1 558 . 50 TRP CD1 C 125.6 . 1 559 . 50 TRP HD1 H 6.58 . 1 560 . 50 TRP CE3 C 121.8 . 1 561 . 50 TRP HE3 H 7.63 . 1 562 . 51 ARG H H 6.546 . 1 563 . 51 ARG HA H 5.209 . 1 564 . 51 ARG HB2 H 1.741 . 2 565 . 51 ARG HB3 H 1.279 . 2 566 . 51 ARG HG2 H 0.989 . 2 567 . 51 ARG HG3 H 1.266 . 2 568 . 51 ARG HD2 H 2.439 . 2 569 . 51 ARG HD3 H 2.772 . 2 570 . 51 ARG C C 172.52 . 1 571 . 51 ARG CA C 53.8 . 1 572 . 51 ARG CB C 34.7 . 1 573 . 51 ARG N N 120.1 . 1 574 . 51 ARG CG C 24.27 . 1 575 . 51 ARG CD C 44.35 . 1 576 . 51 ARG NE N 84.58 . 1 577 . 51 ARG HE H 7.00 . 1 578 . 52 ALA H H 7.960 . 1 579 . 52 ALA HA H 4.367 . 1 580 . 52 ALA HB H 1.440 . 1 581 . 52 ALA C C 176.63 . 1 582 . 52 ALA CA C 51.8 . 1 583 . 52 ALA CB C 23.41 . 1 584 . 52 ALA N N 118.75 . 1 585 . 53 TRP H H 8.508 . 1 586 . 53 TRP HA H 4.65 . 1 587 . 53 TRP HB2 H 2.13 . 2 588 . 53 TRP HB3 H 2.23 . 2 589 . 53 TRP C C 177.57 . 1 590 . 53 TRP CA C 56.3 . 1 591 . 53 TRP CB C 30.5 . 1 592 . 53 TRP N N 120.64 . 1 593 . 53 TRP NE1 N 129.3 . 1 594 . 53 TRP HE1 H 10.02 . 1 595 . 53 TRP CD1 C 128.3 . 1 596 . 53 TRP HD1 H 7.146 . 1 597 . 53 TRP CZ2 C 114.6 . 1 598 . 53 TRP HZ2 H 7.44 . 1 599 . 53 TRP CH2 C 125.32 . 1 600 . 53 TRP HH2 H 7.29 . 1 601 . 53 TRP CZ3 C 121.8 . 1 602 . 53 TRP HZ3 H 7.25 . 1 603 . 53 TRP CE3 C 120.6 . 1 604 . 53 TRP HE3 H 7.46 . 1 605 . 54 ASN H H 8.80 . 1 606 . 54 ASN HA H 2.677 . 1 607 . 54 ASN HB2 H 1.927 . 2 608 . 54 ASN HB3 H 0.867 . 2 609 . 54 ASN C C 172.97 . 1 610 . 54 ASN CA C 55.34 . 1 611 . 54 ASN CB C 37.4 . 1 612 . 54 ASN N N 118.09 . 1 613 . 54 ASN ND2 N 114.0 . 1 614 . 54 ASN HD21 H 7.027 . 2 615 . 54 ASN HD22 H 6.84 . 2 616 . 55 PHE H H 6.116 . 1 617 . 55 PHE HA H 4.606 . 1 618 . 55 PHE HB2 H 3.316 . 2 619 . 55 PHE HB3 H 2.392 . 2 620 . 55 PHE C C 176.02 . 1 621 . 55 PHE CA C 55.1 . 1 622 . 55 PHE CB C 39.1 . 1 623 . 55 PHE N N 108.06 . 1 624 . 55 PHE CD1 C 131.3 . 1 625 . 55 PHE CD2 C 131.3 . 1 626 . 55 PHE CE1 C 131.2 . 1 627 . 55 PHE CE2 C 131.2 . 1 628 . 55 PHE CZ C 130.5 . 1 629 . 55 PHE HD1 H 6.76 . 1 630 . 55 PHE HD2 H 6.76 . 1 631 . 55 PHE HE1 H 6.68 . 1 632 . 55 PHE HE2 H 6.68 . 1 633 . 55 PHE HZ H 6.33 . 1 634 . 56 GLU H H 6.902 . 1 635 . 56 GLU HA H 4.224 . 1 636 . 56 GLU HB2 H 2.20 . 2 637 . 56 GLU HB3 H 2.06 . 2 638 . 56 GLU HG2 H 2.01 . 2 639 . 56 GLU HG3 H 2.194 . 2 640 . 56 GLU CA C 56.2 . 1 641 . 56 GLU CB C 28.4 . 1 642 . 56 GLU CG C 37.96 . 1 643 . 56 GLU N N 124.68 . 1 644 . 57 PRO CA C 64.878 . 1 645 . 57 PRO CB C 31.95 . 1 646 . 57 PRO CG C 27.85 . 1 647 . 57 PRO CD C 50.4 . 1 648 . 57 PRO HA H 4.257 . 1 649 . 57 PRO HB2 H 2.376 . 2 650 . 57 PRO HB3 H 1.998 . 2 651 . 57 PRO HG2 H 2.126 . 2 652 . 57 PRO HG3 H 2.05 . 2 653 . 57 PRO HD2 H 3.87 . 2 654 . 57 PRO HD3 H 3.91 . 2 655 . 58 ASP CA C 52.25 . 1 656 . 58 ASP CB C 40.29 . 1 657 . 58 ASP HA H 5.07 . 1 658 . 58 ASP HB2 H 2.68 . 2 659 . 58 ASP HB3 H 3.039 . 2 660 . 59 ALA N N 121.9 . 1 661 . 59 ALA H H 7.29 . 1 662 . 59 ALA HA H 4.007 . 1 663 . 59 ALA HB H 1.602 . 1 664 . 59 ALA C C 181.28 . 1 665 . 59 ALA CA C 56.0 . 1 666 . 59 ALA CB C 21.15 . 1 667 . 60 GLY H H 8.947 . 1 668 . 60 GLY HA2 H 5.204 . 2 669 . 60 GLY HA3 H 3.52 . 2 670 . 60 GLY C C 175.91 . 1 671 . 60 GLY CA C 47.5 . 1 672 . 60 GLY N N 106.64 . 1 673 . 61 GLU H H 8.625 . 1 674 . 61 GLU HA H 4.106 . 1 675 . 61 GLU HB2 H 1.974 . 2 676 . 61 GLU HB3 H 2.273 . 2 677 . 61 GLU HG2 H 2.259 . 2 678 . 61 GLU HG3 H 2.339 . 2 679 . 61 GLU C C 179.84 . 1 680 . 61 GLU CA C 59.3 . 1 681 . 61 GLU CB C 29.3 . 1 682 . 61 GLU CG C 35.6 . 1 683 . 61 GLU N N 121.38 . 1 684 . 62 GLY H H 7.851 . 1 685 . 62 GLY HA2 H 4.33 . 2 686 . 62 GLY HA3 H 3.62 . 2 687 . 62 GLY C C 176.48 . 1 688 . 62 GLY CA C 47.3 . 1 689 . 62 GLY N N 105.60 . 1 690 . 63 LEU H H 7.430 . 1 691 . 63 LEU HA H 3.990 . 1 692 . 63 LEU HB2 H 1.96 . 2 693 . 63 LEU HB3 H 1.178 . 2 694 . 63 LEU HG H 1.77 . 1 695 . 63 LEU HD1 H 0.974 . 1 696 . 63 LEU HD2 H 0.877 . 1 697 . 63 LEU C C 179.15 . 1 698 . 63 LEU CA C 57.75 . 1 699 . 63 LEU CB C 42.8 . 1 700 . 63 LEU CG C 28.3 . 1 701 . 63 LEU CD1 C 27.9 . 1 702 . 63 LEU CD2 C 24.84 . 1 703 . 63 LEU N N 120.79 . 1 704 . 64 ASN H H 9.296 . 1 705 . 64 ASN HA H 4.344 . 1 706 . 64 ASN HB2 H 2.899 . 2 707 . 64 ASN HB3 H 2.456 . 2 708 . 64 ASN CA C 55.4 . 1 709 . 64 ASN CB C 37.97 . 1 710 . 64 ASN N N 119.81 . 1 711 . 64 ASN ND2 N 107.9 . 1 712 . 64 ASN HD21 H 7.019 . 2 713 . 64 ASN HD22 H 7.57 . 2 714 . 65 ARG H H 7.202 . 1 715 . 65 ARG HA H 3.767 . 1 716 . 65 ARG HB2 H 1.398 . 2 717 . 65 ARG HB3 H 1.568 . 2 718 . 65 ARG HG2 H 1.057 . 2 719 . 65 ARG HG3 H 1.522 . 2 720 . 65 ARG HD2 H 2.798 . 2 721 . 65 ARG HD3 H 2.868 . 2 722 . 65 ARG C C 178.07 . 1 723 . 65 ARG CA C 59.7 . 1 724 . 65 ARG CB C 29.8 . 1 725 . 65 ARG CG C 27.38 . 1 726 . 65 ARG CD C 43.3 . 1 727 . 65 ARG N N 118.01 . 1 728 . 65 ARG NE N 85.89 . 1 729 . 65 ARG HE H 7.833 . 1 730 . 66 TYR H H 7.057 . 1 731 . 66 TYR HA H 4.156 . 1 732 . 66 TYR HB2 H 2.597 . 2 733 . 66 TYR HB3 H 2.752 . 2 734 . 66 TYR C C 178.28 . 1 735 . 66 TYR CA C 61.1 . 1 736 . 66 TYR CB C 39.4 . 1 737 . 66 TYR N N 116.03 . 1 738 . 66 TYR CD1 C 132.7 . 1 739 . 66 TYR CD2 C 132.7 . 1 740 . 66 TYR CE1 C 118.5 . 1 741 . 66 TYR CE2 C 118.5 . 1 742 . 66 TYR HD1 H 6.79 . 1 743 . 66 TYR HD2 H 6.79 . 1 744 . 66 TYR HE1 H 6.13 . 1 745 . 66 TYR HE2 H 6.13 . 1 746 . 67 ILE H H 8.764 . 1 747 . 67 ILE HA H 2.96 . 1 748 . 67 ILE HB H 1.653 . 1 749 . 67 ILE HG2 H 0.438 . 1 750 . 67 ILE HD1 H 0.813 . 1 751 . 67 ILE HG13 H 0.345 . 2 752 . 67 ILE HG12 H 1.497 . 2 753 . 67 ILE C C 175.43 . 1 754 . 67 ILE CA C 66.5 . 1 755 . 67 ILE CB C 37.99 . 1 756 . 67 ILE CG1 C 29.31 . 1 757 . 67 ILE CG2 C 17.6 . 1 758 . 67 ILE CD1 C 13.48 . 1 759 . 67 ILE N N 123.80 . 1 760 . 68 ARG H H 7.84 . 1 761 . 68 ARG HA H 3.973 . 1 762 . 68 ARG HB2 H 1.788 . 1 763 . 68 ARG HB3 H 1.788 . 1 764 . 68 ARG HG2 H 1.552 . 2 765 . 68 ARG HG3 H 1.75 . 2 766 . 68 ARG HD2 H 3.11 . 1 767 . 68 ARG HD3 H 3.11 . 1 768 . 68 ARG C C 178.10 . 1 769 . 68 ARG CA C 59.5 . 1 770 . 68 ARG CB C 30.7 . 1 771 . 68 ARG CG C 28.38 . 1 772 . 68 ARG CD C 43.46 . 1 773 . 68 ARG N N 116.6 . 1 774 . 68 ARG NE N 85.22 . 1 775 . 68 ARG HE H 7.76 . 1 776 . 69 THR N N 106.6 . 1 777 . 69 THR H H 7.43 . 1 778 . 69 THR HA H 4.296 . 1 779 . 69 THR HB H 4.198 . 1 780 . 69 THR HG2 H 1.138 . 1 781 . 69 THR C C 176.83 . 1 782 . 69 THR CA C 63.1 . 1 783 . 69 THR CB C 69.9 . 1 784 . 69 THR CG2 C 21.51 . 1 785 . 70 SER H H 8.335 . 1 786 . 70 SER HA H 4.756 . 1 787 . 70 SER HB2 H 3.789 . 2 788 . 70 SER HB3 H 3.907 . 2 789 . 70 SER C C 175.01 . 1 790 . 70 SER CA C 58.85 . 1 791 . 70 SER CB C 64.8 . 1 792 . 70 SER N N 115.66 . 1 793 . 71 GLY H H 8.122 . 1 794 . 71 GLY HA2 H 3.939 . 2 795 . 71 GLY HA3 H 3.463 . 2 796 . 71 GLY C C 173.25 . 1 797 . 71 GLY CA C 46.03 . 1 798 . 71 GLY N N 111.08 . 1 799 . 72 ILE H H 8.917 . 1 800 . 72 ILE HA H 4.310 . 1 801 . 72 ILE HB H 1.765 . 1 802 . 72 ILE HG2 H 0.866 . 1 803 . 72 ILE HG12 H 1.059 . 2 804 . 72 ILE HG13 H 1.587 . 2 805 . 72 ILE HD1 H 0.822 . 1 806 . 72 ILE C C 178.61 . 1 807 . 72 ILE CA C 60.71 . 1 808 . 72 ILE CB C 39.1 . 1 809 . 72 ILE CG1 C 27.07 . 1 810 . 72 ILE CG2 C 17.36 . 1 811 . 72 ILE CD1 C 13.11 . 1 812 . 72 ILE N N 127.95 . 1 813 . 73 ARG H H 8.80 . 1 814 . 73 ARG HA H 4.504 . 1 815 . 73 ARG HB2 H 1.725 . 2 816 . 73 ARG HB3 H 1.942 . 2 817 . 73 ARG HG2 H 1.435 . 2 818 . 73 ARG HG3 H 1.725 . 2 819 . 73 ARG HD2 H 3.112 . 2 820 . 73 ARG HD3 H 3.129 . 2 821 . 73 ARG CA C 56.4 . 1 822 . 73 ARG CB C 31.0 . 1 823 . 73 ARG CG C 28.4 . 1 824 . 73 ARG CD C 43.4 . 1 825 . 73 ARG N N 127.2 . 1 826 . 73 ARG NE N 84.76 . 1 827 . 73 ARG HE H 7.61 . 1 828 . 74 THR H H 8.54 . 1 829 . 74 THR HA H 4.158 . 1 830 . 74 THR HB H 4.12 . 1 831 . 74 THR HG2 H 1.167 . 1 832 . 74 THR C C 174.69 . 1 833 . 74 THR CA C 62.98 . 1 834 . 74 THR CB C 69.4 . 1 835 . 74 THR CG2 C 22.12 . 1 836 . 74 THR N N 118.1 . 1 837 . 75 ASP H H 8.600 . 1 838 . 75 ASP HA H 4.635 . 1 839 . 75 ASP HB2 H 2.727 . 1 840 . 75 ASP HB3 H 2.727 . 1 841 . 75 ASP C C 176.71 . 1 842 . 75 ASP CA C 54.33 . 1 843 . 75 ASP CB C 40.82 . 1 844 . 75 ASP N N 122.60 . 1 845 . 76 THR H H 8.020 . 1 846 . 76 THR HA H 4.219 . 1 847 . 76 THR HB H 4.286 . 1 848 . 76 THR HG2 H 1.25 . 1 849 . 76 THR C C 174.92 . 1 850 . 76 THR CA C 62.8 . 1 851 . 76 THR CB C 69.4 . 1 852 . 76 THR CG2 C 21.68 . 1 853 . 76 THR N N 114.57 . 1 854 . 77 ALA H H 8.289 . 1 855 . 77 ALA HA H 4.305 . 1 856 . 77 ALA HB H 1.425 . 1 857 . 77 ALA C C 178.48 . 1 858 . 77 ALA CA C 53.3 . 1 859 . 77 ALA CB C 19.16 . 1 860 . 77 ALA N N 125.61 . 1 861 . 78 THR H H 8.071 . 1 862 . 78 THR HA H 4.26 . 1 863 . 78 THR HB H 4.206 . 1 864 . 78 THR HG2 H 1.21 . 1 865 . 78 THR C C 174.91 . 1 866 . 78 THR CA C 62.62 . 1 867 . 78 THR CB C 69.45 . 1 868 . 78 THR CG2 C 21.62 . 1 869 . 78 THR N N 113.29 . 1 870 . 79 ARG H H 8.224 . 1 871 . 79 ARG HA H 4.306 . 1 872 . 79 ARG HB2 H 1.77 . 2 873 . 79 ARG HB3 H 1.847 . 2 874 . 79 ARG HG2 H 1.585 . 2 875 . 79 ARG HG3 H 1.632 . 2 876 . 79 ARG HD2 H 3.179 . 1 877 . 79 ARG HD3 H 3.179 . 1 878 . 79 ARG C C 176.38 . 1 879 . 79 ARG CA C 56.55 . 1 880 . 79 ARG CB C 30.6 . 1 881 . 79 ARG CG C 27.144 . 1 882 . 79 ARG CD C 43.33 . 1 883 . 79 ARG N N 123.28 . 1 884 . 79 ARG NE N 81.25 . 1 885 . 79 ARG HE H 7.31 . 1 886 . 80 LEU H H 8.195 . 1 887 . 80 LEU HA H 4.268 . 1 888 . 80 LEU HB2 H 1.50 . 2 889 . 80 LEU HB3 H 1.61 . 2 890 . 80 LEU HG H 1.61 . 1 891 . 80 LEU HD1 H 0.876 . 1 892 . 80 LEU HD2 H 0.818 . 1 893 . 80 LEU C C 177.32 . 1 894 . 80 LEU CA C 55.35 . 1 895 . 80 LEU CB C 42.34 . 1 896 . 80 LEU CG C 26.88 . 1 897 . 80 LEU CD1 C 24.92 . 1 898 . 80 LEU CD2 C 23.42 . 1 899 . 80 LEU N N 122.78 . 1 900 . 81 GLU H H 8.270 . 1 901 . 81 GLU HA H 4.189 . 1 902 . 81 GLU HB2 H 1.93 . 1 903 . 81 GLU HB3 H 1.93 . 1 904 . 81 GLU HG2 H 2.158 . 2 905 . 81 GLU HG3 H 2.212 . 2 906 . 81 GLU C C 176.32 . 1 907 . 81 GLU CA C 56.57 . 1 908 . 81 GLU CB C 30.3 . 1 909 . 81 GLU CG C 36.016 . 1 910 . 81 GLU N N 121.36 . 1 911 . 82 HIS H H 8.411 . 1 912 . 82 HIS HA H 4.634 . 1 913 . 82 HIS HB2 H 3.06 . 2 914 . 82 HIS HB3 H 3.123 . 2 915 . 82 HIS C C 173.73 . 1 916 . 82 HIS CA C 55.64 . 1 917 . 82 HIS CB C 29.75 . 1 918 . 82 HIS N N 119.47 . 1 919 . 83 HIS H H 8.321 . 1 920 . 83 HIS CA C 57.249 . 1 921 . 83 HIS CB C 29.87 . 1 922 . 83 HIS N N 125.45 . 1 stop_ save_