data_5796 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Putative Ribosome Binding-Protein from Mycoplasma pneumoniae and Comparison to a Distant Homolog ; _BMRB_accession_number 5796 _BMRB_flat_file_name bmr5796.str _Entry_type original _Submission_date 2003-05-13 _Accession_date 2003-05-13 _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 Rubin Seth M. . 2 Pelton Jeffery G. . 3 Yokota Hisao . . 4 Kim Rosalind . . 5 Wemmer David E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 458 "13C chemical shifts" 307 "15N chemical shifts" 96 "coupling constants" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-18 original author . stop_ _Original_release_date 2004-10-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Putative Ribosome Binding Protein from Mycoplasma pneumoniae and Comparison to a Distant Homolog ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15185964 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rubin Seth M. . 2 Pelton Jeffery G. . 3 Yokota Hisao . . 4 Kim Rosalind . . 5 Wemmer David E. . stop_ _Journal_abbreviation 'J. Struct. Funct. Genomics' _Journal_volume 4 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 235 _Page_last 243 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_MPN156 _Saveframe_category molecular_system _Mol_system_name MPN156 _Abbreviation_common MPN156 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MPN156 $MPN156 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'ribosome binding factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MPN156 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MPN156 _Abbreviation_common MPN156 _Molecular_mass . _Mol_thiol_state 'all free' _Details 'N-terminal glycine is left after cleavage of a His tag used for purification.' ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GMASYKKERLENDIIRLINR TVIHEIYNETVKTGHVTHVK LSDDLLHVTVYLDCYNREQI DRVVGAFNQAKGVFSRVLAH NLYLAKAVQIHFVKDKAIDN AMRIESIINSLKKSKPN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 MET 3 2 ALA 4 3 SER 5 4 TYR 6 5 LYS 7 6 LYS 8 7 GLU 9 8 ARG 10 9 LEU 11 10 GLU 12 11 ASN 13 12 ASP 14 13 ILE 15 14 ILE 16 15 ARG 17 16 LEU 18 17 ILE 19 18 ASN 20 19 ARG 21 20 THR 22 21 VAL 23 22 ILE 24 23 HIS 25 24 GLU 26 25 ILE 27 26 TYR 28 27 ASN 29 28 GLU 30 29 THR 31 30 VAL 32 31 LYS 33 32 THR 34 33 GLY 35 34 HIS 36 35 VAL 37 36 THR 38 37 HIS 39 38 VAL 40 39 LYS 41 40 LEU 42 41 SER 43 42 ASP 44 43 ASP 45 44 LEU 46 45 LEU 47 46 HIS 48 47 VAL 49 48 THR 50 49 VAL 51 50 TYR 52 51 LEU 53 52 ASP 54 53 CYS 55 54 TYR 56 55 ASN 57 56 ARG 58 57 GLU 59 58 GLN 60 59 ILE 61 60 ASP 62 61 ARG 63 62 VAL 64 63 VAL 65 64 GLY 66 65 ALA 67 66 PHE 68 67 ASN 69 68 GLN 70 69 ALA 71 70 LYS 72 71 GLY 73 72 VAL 74 73 PHE 75 74 SER 76 75 ARG 77 76 VAL 78 77 LEU 79 78 ALA 80 79 HIS 81 80 ASN 82 81 LEU 83 82 TYR 84 83 LEU 85 84 ALA 86 85 LYS 87 86 ALA 88 87 VAL 89 88 GLN 90 89 ILE 91 90 HIS 92 91 PHE 93 92 VAL 94 93 LYS 95 94 ASP 96 95 LYS 97 96 ALA 98 97 ILE 99 98 ASP 100 99 ASN 101 100 ALA 102 101 MET 103 102 ARG 104 103 ILE 105 104 GLU 106 105 SER 107 106 ILE 108 107 ILE 109 108 ASN 110 109 SER 111 110 LEU 112 111 LYS 113 112 LYS 114 113 SER 115 114 LYS 116 115 PRO 117 116 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 1PA4 "Solution Structure Of A Putative Ribosome-Binding Factor From Mycoplasma Pneumoniae (Mpn156)" 99.15 116 100.00 100.00 2.31e-77 DBJ BAL21730 "ribosome binding factor A [Mycoplasma pneumoniae 309]" 99.15 116 100.00 100.00 2.31e-77 GB AAB96323 "ribosome binding factor A [Mycoplasma pneumoniae M129]" 99.15 116 100.00 100.00 2.31e-77 GB ADK86785 "ribosome-binding factor A [Mycoplasma pneumoniae FH]" 99.15 116 100.00 100.00 2.31e-77 GB AGC04083 "ribosome-binding factor A [Mycoplasma pneumoniae M129-B7]" 99.15 116 100.00 100.00 2.31e-77 REF NP_109844 "ribosome binding factor A [Mycoplasma pneumoniae M129]" 99.15 116 100.00 100.00 2.31e-77 REF WP_010874513 "ribosome-binding factor A [Mycoplasma pneumoniae]" 99.15 116 100.00 100.00 2.31e-77 REF YP_005175394 "ribosome binding factor A [Mycoplasma pneumoniae 309]" 99.15 116 100.00 100.00 2.31e-77 REF YP_005881189 "ribosome-binding factor A [Mycoplasma pneumoniae FH]" 99.15 116 100.00 100.00 2.31e-77 REF YP_007347770 "ribosome-binding factor A [Mycoplasma pneumoniae M129-B7]" 99.15 116 100.00 100.00 2.31e-77 SP P75589 "RecName: Full=Ribosome-binding factor A [Mycoplasma pneumoniae M129]" 99.15 116 100.00 100.00 2.31e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MPN156 'Mycoplasma pneumoniae' 2104 Eubacteria . Mycoplasma pneumoniae 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 _Details $MPN156 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pSKB3 'Protein was expressed with a cleavable N-terminal His tag.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPN156 1 mM '[U-100% 15N]' 'sodium phosphate' 25 mM . 'sodium chloride' 50 mM . DTT 1 mM . EDTA 1 mM . stop_ save_ save_sample_15N_13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPN156 1 mM '[U-100% 15N; U-100% 13C]' 'sodium phosphate' 25 mM . 'sodium chloride' 50 mM . DTT 1 mM . EDTA 1 mM . stop_ save_ save_sample_13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPN156 1 mM '[U-10% 13C]' 'sodium phosphate' 25 mM . 'sodium chloride' 50 mM . DTT 1 mM . EDTA 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 1.0 loop_ _Task Processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version 5.0.4 loop_ _Task Analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_15-N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15-N NOESY' _Sample_label . save_ save_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15-N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 na temperature 298 1 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 H2O H 1 protons ppm 4.73 internal direct . internal . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HSQC HNCA HNCACB CBCA(CO)NH HBHA(CO)NH HNHA '15-N NOESY' 'HCCH TOCSY' stop_ _Sample_conditions_label $Sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MPN156 _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 . 7 LYS N N 123.1 0.1 1 2 . 7 LYS H H 8.25 0.03 1 3 . 7 LYS CA C 59.8 0.1 1 4 . 7 LYS HA H 3.92 0.03 1 5 . 7 LYS CB C 32.9 0.1 1 6 . 7 LYS HB2 H 1.83 0.03 2 7 . 8 GLU N N 118.3 0.1 1 8 . 8 GLU H H 8.49 0.03 1 9 . 8 GLU CA C 59.4 0.1 1 10 . 8 GLU HA H 4.18 0.03 1 11 . 8 GLU CB C 29.2 0.1 1 12 . 8 GLU HB2 H 1.84 0.03 2 13 . 8 GLU HB3 H 2.07 0.03 2 14 . 8 GLU CG C 36.7 0.1 1 15 . 8 GLU HG2 H 2.30 0.03 2 16 . 8 GLU HG3 H 2.40 0.03 2 17 . 9 ARG N N 119.3 0.1 1 18 . 9 ARG H H 7.56 0.03 1 19 . 9 ARG CA C 58.6 0.1 1 20 . 9 ARG HA H 4.15 0.03 1 21 . 9 ARG CB C 30.0 0.1 1 22 . 9 ARG HB2 H 1.89 0.03 2 23 . 9 ARG HB3 H 2.00 0.03 2 24 . 9 ARG CG C 27.4 0.1 1 25 . 9 ARG HG2 H 1.66 0.03 2 26 . 9 ARG HG3 H 1.76 0.03 2 27 . 9 ARG CD C 43.0 0.1 1 28 . 9 ARG HD2 H 3.16 0.03 2 29 . 9 ARG HD3 H 3.23 0.03 2 30 . 10 LEU N N 120.9 0.1 1 31 . 10 LEU H H 7.75 0.03 1 32 . 10 LEU CA C 57.9 0.1 1 33 . 10 LEU HA H 4.26 0.03 1 34 . 10 LEU CB C 42.3 0.1 1 35 . 10 LEU HB2 H 1.59 0.03 2 36 . 10 LEU HB3 H 1.79 0.03 2 37 . 10 LEU CG C 27.7 0.1 1 38 . 10 LEU HG H 1.66 0.03 1 39 . 10 LEU CD1 C 25.1 0.1 2 40 . 10 LEU HD1 H 0.93 0.03 2 41 . 11 GLU N N 118.2 0.1 1 42 . 11 GLU H H 8.55 0.03 1 43 . 11 GLU CA C 60.9 0.1 1 44 . 11 GLU HA H 3.58 0.03 1 45 . 11 GLU CB C 29.7 0.1 1 46 . 11 GLU HB2 H 2.30 0.03 2 47 . 11 GLU HB3 H 1.98 0.03 2 48 . 11 GLU CG C 38.2 0.1 1 49 . 11 GLU HG3 H 2.59 0.03 2 50 . 12 ASN N N 116.1 0.1 1 51 . 12 ASN H H 7.76 0.03 1 52 . 12 ASN CA C 56.4 0.1 1 53 . 12 ASN HA H 4.50 0.03 1 54 . 12 ASN CB C 38.6 0.1 1 55 . 12 ASN HB2 H 2.81 0.03 2 56 . 12 ASN HB3 H 3.03 0.03 2 57 . 13 ASP N N 122.3 0.1 1 58 . 13 ASP H H 8.50 0.03 1 59 . 13 ASP CA C 57.5 0.1 1 60 . 13 ASP HA H 4.48 0.03 1 61 . 13 ASP CB C 40.2 0.1 1 62 . 13 ASP HB2 H 2.54 0.03 2 63 . 13 ASP HB3 H 2.98 0.03 2 64 . 14 ILE N N 121.2 0.1 1 65 . 14 ILE H H 8.54 0.03 1 66 . 14 ILE CA C 66.8 0.1 1 67 . 14 ILE HA H 3.51 0.03 1 68 . 14 ILE CB C 37.4 0.1 1 69 . 14 ILE HB H 2.06 0.03 1 70 . 14 ILE CG1 C 27.4 0.1 1 71 . 14 ILE HG12 H 1.38 0.03 2 72 . 14 ILE HG13 H 1.49 0.03 2 73 . 14 ILE CD1 C 13.9 0.1 1 74 . 14 ILE HD1 H 0.85 0.03 1 75 . 14 ILE CG2 C 18.1 0.1 1 76 . 14 ILE HG2 H 0.77 0.03 1 77 . 15 ILE N N 120.2 0.1 1 78 . 15 ILE H H 7.93 0.03 1 79 . 15 ILE CA C 67.2 0.1 1 80 . 15 ILE HA H 3.28 0.03 1 81 . 15 ILE CB C 38.5 0.1 1 82 . 15 ILE HB H 1.97 0.03 1 83 . 15 ILE HG12 H 1.88 0.03 2 84 . 15 ILE HG13 H 1.93 0.03 2 85 . 15 ILE CD1 C 14.0 0.1 1 86 . 15 ILE HD1 H 0.77 0.03 1 87 . 15 ILE CG2 C 16.6 0.1 1 88 . 15 ILE HG2 H 0.86 0.03 1 89 . 16 ARG N N 117.5 0.1 1 90 . 16 ARG H H 7.63 0.03 1 91 . 16 ARG CA C 59.7 0.1 1 92 . 16 ARG HA H 4.12 0.03 1 93 . 16 ARG CB C 30.4 0.1 1 94 . 16 ARG HB2 H 1.97 0.03 2 95 . 16 ARG HB3 H 2.03 0.03 2 96 . 16 ARG CG C 27.7 0.1 1 97 . 16 ARG HG2 H 1.57 0.03 2 98 . 16 ARG HG3 H 1.80 0.03 2 99 . 16 ARG CD C 42.3 0.1 1 100 . 16 ARG HD2 H 3.15 0.03 2 101 . 16 ARG HD3 H 3.31 0.03 2 102 . 17 LEU N N 119.5 0.1 1 103 . 17 LEU H H 8.37 0.03 1 104 . 17 LEU CA C 57.9 0.1 1 105 . 17 LEU HA H 4.15 0.03 1 106 . 17 LEU CB C 42.6 0.1 1 107 . 17 LEU HB2 H 1.42 0.03 2 108 . 17 LEU HB3 H 1.92 0.03 2 109 . 17 LEU CG C 27.4 0.1 1 110 . 17 LEU HG H 1.73 0.03 1 111 . 17 LEU CD1 C 23.7 0.1 2 112 . 17 LEU HD1 H 0.81 0.03 2 113 . 18 ILE N N 123.6 0.1 1 114 . 18 ILE H H 9.05 0.03 1 115 . 18 ILE CA C 66.8 0.1 1 116 . 18 ILE HA H 3.82 0.03 1 117 . 18 ILE CB C 37.0 0.1 1 118 . 18 ILE HB H 1.98 0.03 1 119 . 18 ILE CG1 C 29.6 0.1 1 120 . 18 ILE HG12 H 1.03 0.03 2 121 . 18 ILE HG13 H 1.92 0.03 2 122 . 18 ILE CD1 C 14.0 0.1 1 123 . 18 ILE HD1 H 0.83 0.03 1 124 . 18 ILE CG2 C 16.6 0.1 1 125 . 18 ILE HG2 H 0.75 0.03 1 126 . 19 ASN N N 118.4 0.1 1 127 . 19 ASN H H 8.36 0.03 1 128 . 19 ASN CA C 56.4 0.1 1 129 . 19 ASN HA H 4.62 0.03 1 130 . 19 ASN CB C 37.4 0.1 1 131 . 19 ASN HB3 H 2.88 0.03 2 132 . 20 ARG N N 119.1 0.1 1 133 . 20 ARG H H 8.36 0.03 1 134 . 20 ARG CA C 59.7 0.1 1 135 . 20 ARG HA H 4.21 0.03 1 136 . 20 ARG CB C 30.7 0.1 1 137 . 20 ARG HB2 H 1.98 0.03 2 138 . 20 ARG HB3 H 2.10 0.03 2 139 . 20 ARG CG C 27.4 0.1 1 140 . 20 ARG HG3 H 1.87 0.03 2 141 . 20 ARG CD C 43.7 0.1 1 142 . 20 ARG HD2 H 3.09 0.03 2 143 . 20 ARG HD3 H 3.17 0.03 2 144 . 21 THR N N 118.0 0.1 1 145 . 21 THR H H 8.04 0.03 1 146 . 21 THR CA C 66.8 0.1 1 147 . 21 THR HA H 3.98 0.03 1 148 . 21 THR CB C 68.7 0.1 1 149 . 21 THR HB H 4.12 0.03 1 150 . 21 THR CG2 C 22.9 0.1 1 151 . 21 THR HG2 H 1.09 0.03 1 152 . 22 VAL N N 121.8 0.1 1 153 . 22 VAL H H 8.26 0.03 1 154 . 22 VAL CA C 67.2 0.1 1 155 . 22 VAL HA H 3.32 0.03 1 156 . 22 VAL CB C 32.5 0.1 1 157 . 22 VAL HB H 2.43 0.03 1 158 . 22 VAL CG2 C 23.7 0.1 1 159 . 22 VAL HG2 H 1.22 0.03 1 160 . 22 VAL CG1 C 22.5 0.1 1 161 . 22 VAL HG1 H 0.93 0.03 1 162 . 23 ILE N N 114.7 0.1 1 163 . 23 ILE H H 7.21 0.03 1 164 . 23 ILE CA C 64.2 0.1 1 165 . 23 ILE HA H 3.62 0.03 1 166 . 23 ILE CB C 38.9 0.1 1 167 . 23 ILE HB H 1.68 0.03 1 168 . 23 ILE CG1 C 28.5 0.1 1 169 . 23 ILE HG12 H 1.20 0.03 2 170 . 23 ILE HG13 H 1.61 0.03 2 171 . 23 ILE CD1 C 12.5 0.1 1 172 . 23 ILE HD1 H 0.82 0.03 1 173 . 23 ILE CG2 C 16.6 0.1 1 174 . 23 ILE HG2 H 0.39 0.03 1 175 . 24 HIS N N 114.1 0.1 1 176 . 24 HIS H H 7.96 0.03 1 177 . 24 HIS CA C 58.2 0.1 1 178 . 24 HIS HA H 4.54 0.03 1 179 . 24 HIS CB C 32.6 0.1 1 180 . 24 HIS HB3 H 3.07 0.03 2 181 . 25 GLU N N 116.1 0.1 1 182 . 25 GLU H H 8.27 0.03 1 183 . 25 GLU CA C 56.4 0.1 1 184 . 25 GLU HA H 4.60 0.03 1 185 . 25 GLU CB C 32.3 0.1 1 186 . 25 GLU HB2 H 2.10 0.03 2 187 . 25 GLU HB3 H 1.89 0.03 2 188 . 25 GLU CG C 36.7 0.1 1 189 . 25 GLU HG3 H 2.16 0.03 2 190 . 26 ILE N N 118.4 0.1 1 191 . 26 ILE H H 6.87 0.03 1 192 . 26 ILE CA C 59.4 0.1 1 193 . 26 ILE HA H 4.04 0.03 1 194 . 26 ILE CB C 37.8 0.1 1 195 . 26 ILE HB H 2.00 0.03 1 196 . 26 ILE CG1 C 27.7 0.1 1 197 . 26 ILE HG12 H 1.01 0.03 2 198 . 26 ILE HG13 H 1.07 0.03 2 199 . 26 ILE CD1 C 12.1 0.1 1 200 . 26 ILE HD1 H 0.29 0.03 1 201 . 26 ILE CG2 C 17.7 0.1 1 202 . 26 ILE HG2 H 0.76 0.03 1 203 . 27 TYR N N 125.0 0.1 1 204 . 27 TYR H H 8.31 0.03 1 205 . 27 TYR CA C 57.6 0.1 1 206 . 28 ASN N N 122.9 0.1 1 207 . 28 ASN H H 8.69 0.03 1 208 . 28 ASN CA C 54.2 0.1 1 209 . 28 ASN HA H 4.54 0.03 1 210 . 28 ASN CB C 39.6 0.1 1 211 . 29 GLU N N 124.7 0.1 1 212 . 29 GLU H H 8.97 0.03 1 213 . 29 GLU CA C 59.0 0.1 1 214 . 29 GLU HA H 3.85 0.03 1 215 . 29 GLU CB C 29.6 0.1 1 216 . 29 GLU HB2 H 1.97 0.03 2 217 . 29 GLU HB3 H 2.08 0.03 2 218 . 29 GLU CG C 35.9 0.1 1 219 . 29 GLU HG2 H 2.28 0.03 2 220 . 29 GLU HG3 H 2.35 0.03 2 221 . 30 THR N N 117.0 0.1 1 222 . 30 THR H H 7.99 0.03 1 223 . 30 THR CA C 66.4 0.1 1 224 . 30 THR HA H 3.97 0.03 1 225 . 30 THR CB C 67.9 0.1 1 226 . 30 THR HB H 4.12 0.03 1 227 . 30 THR CG2 C 22.9 0.1 1 228 . 30 THR HG2 H 1.09 0.03 1 229 . 31 VAL N N 121.8 0.1 1 230 . 31 VAL H H 7.83 0.03 1 231 . 31 VAL CA C 65.3 0.1 1 232 . 31 VAL HA H 3.41 0.03 1 233 . 31 VAL CB C 31.1 0.1 1 234 . 31 VAL HB H 1.73 0.03 1 235 . 31 VAL CG2 C 22.5 0.1 1 236 . 31 VAL HG2 H 0.49 0.03 1 237 . 31 VAL CG1 C 21.4 0.1 1 238 . 31 VAL HG1 H 0.09 0.03 1 239 . 32 LYS N N 113.7 0.1 1 240 . 32 LYS H H 7.00 0.03 1 241 . 32 LYS CA C 57.9 0.1 1 242 . 32 LYS HA H 3.88 0.03 1 243 . 32 LYS CB C 33.0 0.1 1 244 . 32 LYS HB3 H 1.82 0.03 2 245 . 33 THR N N 108.0 0.1 1 246 . 33 THR H H 7.36 0.03 1 247 . 33 THR CA C 61.9 0.1 1 248 . 33 THR HA H 4.45 0.03 1 249 . 33 THR CB C 69.8 0.1 1 250 . 33 THR CG2 C 21.4 0.1 1 251 . 33 THR HG2 H 1.39 0.03 1 252 . 34 GLY N N 109.2 0.1 1 253 . 34 GLY H H 8.17 0.03 1 254 . 34 GLY CA C 44.5 0.1 1 255 . 34 GLY HA3 H 3.50 0.03 2 256 . 34 GLY HA2 H 4.80 0.03 2 257 . 35 HIS N N 116.5 0.1 1 258 . 35 HIS H H 8.43 0.03 1 259 . 35 HIS CA C 54.7 0.1 1 260 . 35 HIS HA H 4.82 0.03 1 261 . 35 HIS CB C 32.3 0.1 1 262 . 35 HIS HB2 H 1.69 0.03 2 263 . 35 HIS HB3 H 2.92 0.03 2 264 . 36 VAL N N 123.9 0.1 1 265 . 36 VAL H H 9.13 0.03 1 266 . 36 VAL CA C 62.0 0.1 1 267 . 36 VAL HA H 4.33 0.03 1 268 . 36 VAL CB C 32.4 0.1 1 269 . 36 VAL HB H 2.02 0.03 1 270 . 36 VAL CG2 C 22.2 0.1 1 271 . 36 VAL HG2 H 0.76 0.03 1 272 . 36 VAL CG1 C 23.7 0.1 1 273 . 36 VAL HG1 H 0.85 0.03 1 274 . 37 THR N N 118.6 0.1 1 275 . 37 THR H H 8.91 0.03 1 276 . 37 THR CA C 61.6 0.1 1 277 . 37 THR HA H 4.37 0.03 1 278 . 37 THR CB C 67.7 0.1 1 279 . 37 THR HB H 4.19 0.03 1 280 . 37 THR CG2 C 24.0 0.1 1 281 . 37 THR HG2 H 1.12 0.03 1 282 . 38 HIS N N 116.5 0.1 1 283 . 38 HIS H H 7.55 0.03 1 284 . 38 HIS CA C 55.3 0.1 1 285 . 38 HIS HA H 4.67 0.03 1 286 . 38 HIS CB C 31.3 0.1 1 287 . 38 HIS HB2 H 3.17 0.03 2 288 . 38 HIS HB3 H 3.36 0.03 2 289 . 39 VAL N N 116.9 0.1 1 290 . 39 VAL H H 8.64 0.03 1 291 . 39 VAL CA C 59.7 0.1 1 292 . 39 VAL HA H 5.17 0.03 1 293 . 39 VAL CB C 35.9 0.1 1 294 . 39 VAL HB H 1.87 0.03 1 295 . 39 VAL CG1 C 22.9 0.1 2 296 . 39 VAL HG1 H 0.79 0.03 2 297 . 40 LYS N N 122.3 0.1 1 298 . 40 LYS H H 8.99 0.03 1 299 . 40 LYS CA C 54.5 0.1 1 300 . 40 LYS HA H 4.86 0.03 1 301 . 40 LYS CB C 36.2 0.1 1 302 . 40 LYS HB3 H 1.79 0.03 2 303 . 40 LYS CG C 24.8 0.1 1 304 . 40 LYS HG2 H 1.33 0.03 2 305 . 40 LYS HG3 H 1.46 0.03 2 306 . 40 LYS CD C 29.2 0.1 1 307 . 40 LYS HD3 H 1.80 0.03 2 308 . 40 LYS CE C 42.3 0.1 1 309 . 40 LYS HE3 H 2.98 0.03 2 310 . 41 LEU N N 130.4 0.1 1 311 . 41 LEU H H 9.93 0.03 1 312 . 41 LEU CA C 54.2 0.1 1 313 . 41 LEU HA H 5.08 0.03 1 314 . 41 LEU CB C 44.9 0.1 1 315 . 41 LEU HB2 H 1.53 0.03 2 316 . 41 LEU HB3 H 1.82 0.03 2 317 . 41 LEU CG C 27.7 0.1 1 318 . 41 LEU HG H 1.73 0.03 1 319 . 41 LEU CD1 C 25.5 0.1 1 320 . 41 LEU HD1 H 0.88 0.03 1 321 . 41 LEU CD2 C 26.3 0.1 1 322 . 41 LEU HD2 H 0.84 0.03 1 323 . 42 SER N N 119.3 0.1 1 324 . 42 SER H H 8.76 0.03 1 325 . 42 SER CA C 58.4 0.1 1 326 . 42 SER HA H 4.42 0.03 1 327 . 42 SER CB C 63.7 0.1 1 328 . 42 SER HB2 H 4.02 0.03 2 329 . 43 ASP N N 121.6 0.1 1 330 . 43 ASP H H 8.82 0.03 1 331 . 43 ASP CA C 57.4 0.1 1 332 . 43 ASP HA H 4.78 0.03 1 333 . 43 ASP CB C 40.6 0.1 1 334 . 43 ASP HB2 H 2.66 0.03 2 335 . 44 ASP N N 115.0 0.1 1 336 . 44 ASP H H 7.85 0.03 1 337 . 44 ASP CA C 52.3 0.1 1 338 . 44 ASP HA H 4.33 0.03 1 339 . 44 ASP CB C 40.7 0.1 1 340 . 44 ASP HB2 H 2.59 0.03 2 341 . 44 ASP HB3 H 3.00 0.03 2 342 . 45 LEU N N 113.8 0.1 1 343 . 45 LEU H H 7.99 0.03 1 344 . 45 LEU CA C 56.4 0.1 1 345 . 45 LEU HA H 3.69 0.03 1 346 . 45 LEU CB C 38.9 0.1 1 347 . 45 LEU HB2 H 1.61 0.03 2 348 . 45 LEU HB3 H 2.10 0.03 2 349 . 45 LEU CG C 27.4 0.1 1 350 . 45 LEU HG H 1.50 0.03 1 351 . 45 LEU CD1 C 26.2 0.1 2 352 . 45 LEU HD1 H 0.86 0.03 2 353 . 46 LEU N N 114.5 0.1 1 354 . 46 LEU H H 7.51 0.03 1 355 . 46 LEU CA C 54.9 0.1 1 356 . 46 LEU HA H 4.30 0.03 1 357 . 46 LEU CB C 43.0 0.1 1 358 . 46 LEU HB2 H 1.26 0.03 2 359 . 46 LEU HB3 H 1.54 0.03 2 360 . 46 LEU HG H 1.90 0.03 1 361 . 46 LEU CD1 C 25.1 0.1 1 362 . 46 LEU HD1 H 0.78 0.03 1 363 . 46 LEU CD2 C 22.9 0.1 1 364 . 46 LEU HD2 H 0.68 0.03 1 365 . 47 HIS N N 118.7 0.1 1 366 . 47 HIS H H 7.98 0.03 1 367 . 47 HIS CA C 55.3 0.1 1 368 . 47 HIS HA H 5.14 0.03 1 369 . 47 HIS CB C 33.6 0.1 1 370 . 47 HIS HB2 H 2.93 0.03 2 371 . 47 HIS CD2 C 119.7 0.1 1 372 . 47 HIS HD2 H 7.09 0.03 1 373 . 48 VAL N N 123.6 0.1 1 374 . 48 VAL H H 8.84 0.03 1 375 . 48 VAL CA C 60.1 0.1 1 376 . 48 VAL HA H 4.68 0.03 1 377 . 48 VAL CB C 34.6 0.1 1 378 . 48 VAL HB H 1.77 0.03 1 379 . 48 VAL CG1 C 21.1 0.1 2 380 . 48 VAL HG1 H 0.62 0.03 2 381 . 49 THR N N 126.1 0.1 1 382 . 49 THR H H 8.95 0.03 1 383 . 49 THR CA C 62.1 0.1 1 384 . 49 THR HA H 4.71 0.03 1 385 . 49 THR CB C 68.7 0.1 1 386 . 49 THR HB H 3.85 0.03 1 387 . 49 THR HG2 H 0.54 0.03 1 388 . 50 VAL N N 128.3 0.1 1 389 . 50 VAL H H 8.71 0.03 1 390 . 50 VAL CA C 60.9 0.1 1 391 . 50 VAL HA H 4.04 0.03 1 392 . 50 VAL CB C 32.8 0.1 1 393 . 50 VAL HB H 1.56 0.03 1 394 . 50 VAL CG2 C 23.3 0.1 1 395 . 50 VAL HG2 H 0.77 0.03 1 396 . 50 VAL CG1 C 20.7 0.1 1 397 . 50 VAL HG1 H 0.29 0.03 1 398 . 51 TYR N N 126.1 0.1 1 399 . 51 TYR H H 8.18 0.03 1 400 . 51 TYR CA C 57.1 0.1 1 401 . 51 TYR HA H 4.87 0.03 1 402 . 51 TYR CB C 39.1 0.1 1 403 . 51 TYR HB2 H 2.74 0.03 2 404 . 51 TYR CD1 C 133.4 0.1 3 405 . 51 TYR HD1 H 6.61 0.03 3 406 . 51 TYR CE1 C 117.8 0.1 3 407 . 51 TYR HE1 H 6.44 0.03 3 408 . 52 LEU N N 120.4 0.1 1 409 . 52 LEU H H 8.39 0.03 1 410 . 52 LEU CA C 53.8 0.1 1 411 . 52 LEU HA H 5.15 0.03 1 412 . 52 LEU CB C 46.7 0.1 1 413 . 52 LEU HB2 H 0.80 0.03 2 414 . 52 LEU HB3 H 1.33 0.03 2 415 . 52 LEU CG C 25.5 0.1 1 416 . 52 LEU HG H 1.33 0.03 1 417 . 52 LEU CD1 C 26.6 0.1 1 418 . 52 LEU HD1 H -0.05 0.03 1 419 . 52 LEU CD2 C 23.3 0.1 1 420 . 52 LEU HD2 H -0.10 0.03 1 421 . 53 ASP N N 119.3 0.1 1 422 . 53 ASP H H 8.59 0.03 1 423 . 53 ASP CA C 51.2 0.1 1 424 . 53 ASP HA H 4.84 0.03 1 425 . 53 ASP CB C 45.1 0.1 1 426 . 53 ASP HB2 H 2.14 0.03 2 427 . 53 ASP HB3 H 2.39 0.03 2 428 . 54 CYS N N 115.0 0.1 1 429 . 54 CYS H H 9.21 0.03 1 430 . 54 CYS CA C 57.0 0.1 1 431 . 54 CYS HA H 5.06 0.03 1 432 . 54 CYS CB C 30.4 0.1 1 433 . 54 CYS HB2 H 2.96 0.03 2 434 . 54 CYS HB3 H 2.60 0.03 2 435 . 55 TYR N N 118.7 0.1 1 436 . 55 TYR H H 7.96 0.03 1 437 . 55 TYR CA C 60.4 0.1 1 438 . 55 TYR HA H 4.33 0.03 1 439 . 55 TYR CB C 38.2 0.1 1 440 . 55 TYR HB3 H 3.04 0.03 2 441 . 55 TYR CD1 C 133.3 0.1 3 442 . 55 TYR HD1 H 7.09 0.03 3 443 . 55 TYR CE1 C 118.4 0.1 3 444 . 55 TYR HE1 H 6.80 0.03 3 445 . 56 ASN N N 116.1 0.1 1 446 . 56 ASN H H 8.34 0.03 1 447 . 56 ASN CA C 51.4 0.1 1 448 . 56 ASN HA H 4.80 0.03 1 449 . 56 ASN CB C 37.4 0.1 1 450 . 56 ASN HB2 H 2.64 0.03 2 451 . 56 ASN HB3 H 2.95 0.03 2 452 . 57 ARG N N 123.8 0.1 1 453 . 57 ARG H H 8.78 0.03 1 454 . 57 ARG CA C 59.7 0.1 1 455 . 57 ARG HA H 3.85 0.03 1 456 . 57 ARG CB C 30.0 0.1 1 457 . 57 ARG HB2 H 1.85 0.03 2 458 . 57 ARG HB3 H 1.97 0.03 2 459 . 57 ARG CG C 28.5 0.1 1 460 . 57 ARG HG2 H 1.85 0.03 2 461 . 57 ARG HG3 H 2.00 0.03 2 462 . 57 ARG CD C 43.7 0.1 1 463 . 57 ARG HD2 H 3.21 0.03 2 464 . 57 ARG HD3 H 3.33 0.03 2 465 . 58 GLU N N 120.2 0.1 1 466 . 58 GLU H H 8.59 0.03 1 467 . 58 GLU CA C 58.6 0.1 1 468 . 58 GLU HA H 4.19 0.03 1 469 . 58 GLU CB C 28.5 0.1 1 470 . 58 GLU HB3 H 2.08 0.03 2 471 . 58 GLU CG C 35.9 0.1 1 472 . 58 GLU HG2 H 2.28 0.03 2 473 . 58 GLU HG3 H 2.40 0.03 2 474 . 59 GLN N N 115.9 0.1 1 475 . 59 GLN H H 8.08 0.03 1 476 . 59 GLN CA C 54.5 0.1 1 477 . 59 GLN HA H 4.62 0.03 1 478 . 59 GLN CB C 28.7 0.1 1 479 . 59 GLN HB2 H 2.07 0.03 2 480 . 59 GLN HB3 H 2.42 0.03 2 481 . 59 GLN CG C 33.3 0.1 1 482 . 59 GLN HG3 H 2.33 0.03 2 483 . 60 ILE N N 119.5 0.1 1 484 . 60 ILE H H 7.37 0.03 1 485 . 60 ILE CA C 62.3 0.1 1 486 . 60 ILE HA H 4.25 0.03 1 487 . 60 ILE CB C 37.9 0.1 1 488 . 60 ILE HB H 2.05 0.03 1 489 . 60 ILE CG1 C 27.7 0.1 1 490 . 60 ILE HG13 H 1.50 0.03 2 491 . 60 ILE CD1 C 14.0 0.1 1 492 . 60 ILE HD1 H 0.85 0.03 1 493 . 60 ILE CG2 C 19.2 0.1 1 494 . 60 ILE HG2 H 1.08 0.03 1 495 . 61 ASP N N 122.1 0.1 1 496 . 61 ASP H H 8.46 0.03 1 497 . 61 ASP CA C 58.4 0.1 1 498 . 61 ASP HA H 4.45 0.03 1 499 . 61 ASP CB C 38.6 0.1 1 500 . 61 ASP HB3 H 2.57 0.03 2 501 . 62 ARG N N 122.0 0.1 1 502 . 62 ARG H H 7.69 0.03 1 503 . 62 ARG CA C 58.6 0.1 1 504 . 62 ARG HA H 4.15 0.03 1 505 . 62 ARG CB C 30.4 0.1 1 506 . 62 ARG HB3 H 1.97 0.03 2 507 . 62 ARG CG C 27.4 0.1 1 508 . 62 ARG HG2 H 1.66 0.03 2 509 . 62 ARG HG3 H 1.77 0.03 2 510 . 62 ARG CD C 43.0 0.1 1 511 . 62 ARG HD2 H 3.16 0.03 2 512 . 62 ARG HD3 H 3.24 0.03 2 513 . 63 VAL N N 122.9 0.1 1 514 . 63 VAL H H 7.99 0.03 1 515 . 63 VAL CA C 67.2 0.1 1 516 . 63 VAL HA H 3.46 0.03 1 517 . 63 VAL CB C 32.3 0.1 1 518 . 63 VAL HB H 2.19 0.03 1 519 . 63 VAL CG2 C 21.4 0.1 1 520 . 63 VAL HG2 H 0.89 0.03 2 521 . 63 VAL CG1 C 22.9 0.1 1 522 . 63 VAL HG1 H 0.99 0.03 2 523 . 64 VAL N N 120.4 0.1 1 524 . 64 VAL H H 8.76 0.03 1 525 . 64 VAL CA C 67.2 0.1 1 526 . 64 VAL HA H 3.24 0.03 1 527 . 64 VAL CB C 32.0 0.1 1 528 . 64 VAL HB H 2.09 0.03 1 529 . 64 VAL CG2 C 21.8 0.1 1 530 . 64 VAL HG2 H 0.78 0.03 1 531 . 64 VAL CG1 C 22.9 0.1 1 532 . 64 VAL HG1 H 0.84 0.03 1 533 . 65 GLY N N 105.0 0.1 1 534 . 65 GLY H H 7.90 0.03 1 535 . 65 GLY CA C 47.2 0.1 1 536 . 65 GLY HA2 H 3.93 0.03 2 537 . 66 ALA N N 125.6 0.1 1 538 . 66 ALA H H 8.00 0.03 1 539 . 66 ALA CA C 55.0 0.1 1 540 . 66 ALA HA H 4.17 0.03 1 541 . 66 ALA CB C 19.1 0.1 1 542 . 66 ALA HB H 1.39 0.03 1 543 . 67 PHE N N 120.4 0.1 1 544 . 67 PHE H H 8.30 0.03 1 545 . 67 PHE CA C 62.9 0.1 1 546 . 67 PHE HA H 3.57 0.03 1 547 . 67 PHE CB C 37.0 0.1 1 548 . 67 PHE HB3 H 2.34 0.03 2 549 . 67 PHE CD1 C 132.2 0.1 3 550 . 67 PHE HD1 H 6.64 0.03 3 551 . 67 PHE CE1 C 130.6 0.1 3 552 . 67 PHE HE1 H 6.82 0.03 3 553 . 67 PHE CZ C 130.3 0.1 1 554 . 67 PHE HZ H 7.09 0.03 1 555 . 68 ASN N N 114.9 0.1 1 556 . 68 ASN H H 8.17 0.03 1 557 . 68 ASN CA C 56.8 0.1 1 558 . 68 ASN HA H 4.79 0.03 1 559 . 68 ASN CB C 38.3 0.1 1 560 . 68 ASN HB2 H 3.01 0.03 2 561 . 68 ASN HB3 H 2.93 0.03 2 562 . 69 GLN N N 120.9 0.1 1 563 . 69 GLN H H 8.17 0.03 1 564 . 69 GLN CA C 58.6 0.1 1 565 . 69 GLN HA H 4.20 0.03 1 566 . 69 GLN CB C 28.5 0.1 1 567 . 69 GLN HB3 H 2.22 0.03 2 568 . 69 GLN CG C 34.4 0.1 1 569 . 69 GLN HG2 H 2.50 0.03 2 570 . 69 GLN HG3 H 2.59 0.03 2 571 . 70 ALA N N 121.4 0.1 1 572 . 70 ALA H H 7.36 0.03 1 573 . 70 ALA CA C 51.3 0.1 1 574 . 70 ALA HA H 4.71 0.03 1 575 . 70 ALA CB C 19.3 0.1 1 576 . 70 ALA HB H 1.30 0.03 1 577 . 71 LYS N N 120.1 0.1 1 578 . 71 LYS H H 7.57 0.03 1 579 . 71 LYS CA C 61.1 0.1 1 580 . 71 LYS HA H 4.31 0.03 1 581 . 71 LYS CB C 33.0 0.1 1 582 . 71 LYS HB3 H 2.25 0.03 2 583 . 72 GLY N N 107.9 0.1 1 584 . 72 GLY H H 9.10 0.03 1 585 . 72 GLY CA C 46.8 0.1 1 586 . 72 GLY HA2 H 3.92 0.03 2 587 . 73 VAL N N 122.6 0.1 1 588 . 73 VAL H H 7.61 0.03 1 589 . 73 VAL CA C 66.1 0.1 1 590 . 73 VAL HA H 3.64 0.03 1 591 . 73 VAL CB C 32.0 0.1 1 592 . 73 VAL HB H 1.76 0.03 1 593 . 73 VAL CG2 C 21.4 0.1 1 594 . 73 VAL HG2 H 0.88 0.03 2 595 . 73 VAL CG1 C 20.3 0.1 1 596 . 73 VAL HG1 H 0.50 0.03 2 597 . 74 PHE N N 115.6 0.1 1 598 . 74 PHE H H 7.13 0.03 1 599 . 74 PHE CA C 61.0 0.1 1 600 . 74 PHE HA H 4.20 0.03 1 601 . 74 PHE CB C 39.0 0.1 1 602 . 74 PHE HB3 H 3.06 0.03 2 603 . 74 PHE CD1 C 130.6 0.1 3 604 . 74 PHE HD1 H 6.80 0.03 3 605 . 74 PHE CE1 C 131.6 0.1 3 606 . 74 PHE HE1 H 7.35 0.03 3 607 . 74 PHE CZ C 130.4 0.1 1 608 . 74 PHE HZ H 6.70 0.03 1 609 . 75 SER N N 114.8 0.1 1 610 . 75 SER H H 9.06 0.03 1 611 . 75 SER CA C 62.3 0.1 1 612 . 75 SER HA H 3.97 0.03 1 613 . 75 SER CB C 62.7 0.1 1 614 . 75 SER HB3 H 4.04 0.03 2 615 . 76 ARG N N 122.0 0.1 1 616 . 76 ARG H H 7.45 0.03 1 617 . 76 ARG CA C 59.7 0.1 1 618 . 76 ARG HA H 4.09 0.03 1 619 . 76 ARG CB C 30.3 0.1 1 620 . 76 ARG HB2 H 1.88 0.03 2 621 . 76 ARG HB3 H 1.95 0.03 2 622 . 76 ARG CG C 27.0 0.1 1 623 . 76 ARG HG2 H 1.53 0.03 2 624 . 76 ARG HG3 H 1.69 0.03 2 625 . 76 ARG CD C 43.4 0.1 1 626 . 76 ARG HD3 H 3.18 0.03 2 627 . 77 VAL N N 119.1 0.1 1 628 . 77 VAL H H 7.68 0.03 1 629 . 77 VAL CA C 66.4 0.1 1 630 . 77 VAL HA H 3.77 0.03 1 631 . 77 VAL CB C 32.7 0.1 1 632 . 77 VAL HB H 2.20 0.03 1 633 . 77 VAL CG2 C 22.0 0.1 1 634 . 77 VAL HG2 H 1.12 0.03 1 635 . 77 VAL CG1 C 21.4 0.1 1 636 . 77 VAL HG1 H 0.99 0.03 1 637 . 78 LEU N N 120.4 0.1 1 638 . 78 LEU H H 8.38 0.03 1 639 . 78 LEU CA C 59.9 0.1 1 640 . 78 LEU HA H 3.92 0.03 1 641 . 78 LEU CB C 40.8 0.1 1 642 . 78 LEU HB2 H 1.40 0.03 2 643 . 78 LEU HB3 H 1.87 0.03 2 644 . 78 LEU CG C 27.7 0.1 1 645 . 78 LEU HG H 2.03 0.03 1 646 . 78 LEU CD1 C 25.1 0.1 1 647 . 78 LEU HD1 H 0.77 0.03 1 648 . 78 LEU CD2 C 24.0 0.1 1 649 . 78 LEU HD2 H 0.85 0.03 1 650 . 79 ALA N N 120.3 0.1 1 651 . 79 ALA H H 8.10 0.03 1 652 . 79 ALA CA C 55.1 0.1 1 653 . 79 ALA HA H 4.10 0.03 1 654 . 79 ALA CB C 18.1 0.1 1 655 . 79 ALA HB H 1.42 0.03 1 656 . 80 HIS N N 113.8 0.1 1 657 . 80 HIS H H 7.92 0.03 1 658 . 80 HIS CA C 57.8 0.1 1 659 . 80 HIS HA H 4.38 0.03 1 660 . 80 HIS CB C 31.3 0.1 1 661 . 80 HIS HB3 H 3.12 0.03 2 662 . 81 ASN N N 113.2 0.1 1 663 . 81 ASN H H 7.64 0.03 1 664 . 81 ASN CA C 55.0 0.1 1 665 . 81 ASN HA H 4.57 0.03 1 666 . 81 ASN CB C 42.0 0.1 1 667 . 81 ASN HB3 H 2.60 0.03 2 668 . 82 LEU N N 117.5 0.1 1 669 . 82 LEU H H 7.78 0.03 1 670 . 82 LEU CA C 54.2 0.1 1 671 . 82 LEU HA H 4.50 0.03 1 672 . 82 LEU CB C 43.0 0.1 1 673 . 82 LEU HB2 H 1.46 0.03 2 674 . 82 LEU HB3 H 1.74 0.03 2 675 . 82 LEU HG H 1.40 0.03 1 676 . 82 LEU CD1 C 22.9 0.1 2 677 . 82 LEU HD1 H 0.82 0.03 2 678 . 83 TYR N N 117.0 0.1 1 679 . 83 TYR H H 7.57 0.03 1 680 . 83 TYR CA C 57.9 0.1 1 681 . 83 TYR HA H 4.38 0.03 1 682 . 83 TYR CB C 35.8 0.1 1 683 . 83 TYR HB3 H 3.02 0.03 2 684 . 83 TYR CD1 C 133.0 0.1 3 685 . 83 TYR HD1 H 7.16 0.03 3 686 . 84 LEU N N 119.4 0.1 1 687 . 84 LEU H H 7.17 0.03 1 688 . 84 LEU CA C 54.2 0.1 1 689 . 84 LEU HA H 4.38 0.03 1 690 . 84 LEU CB C 43.2 0.1 1 691 . 84 LEU HB3 H 1.44 0.03 2 692 . 84 LEU CG C 27.0 0.1 1 693 . 84 LEU HG H 1.48 0.03 1 694 . 84 LEU CD1 C 23.3 0.1 1 695 . 84 LEU HD1 H 0.86 0.03 1 696 . 84 LEU CD2 C 25.9 0.1 1 697 . 84 LEU HD2 H 0.80 0.03 1 698 . 85 ALA N N 122.8 0.1 1 699 . 85 ALA H H 8.42 0.03 1 700 . 85 ALA CA C 53.0 0.1 1 701 . 85 ALA HA H 4.12 0.03 1 702 . 85 ALA CB C 19.2 0.1 1 703 . 85 ALA HB H 1.35 0.03 1 704 . 86 LYS N N 118.5 0.1 1 705 . 86 LYS H H 7.89 0.03 1 706 . 86 LYS CA C 57.1 0.1 1 707 . 86 LYS HA H 4.08 0.03 1 708 . 86 LYS CB C 33.3 0.1 1 709 . 86 LYS HB2 H 1.83 0.03 2 710 . 86 LYS HB3 H 1.73 0.03 2 711 . 86 LYS CG C 25.1 0.1 1 712 . 86 LYS HG3 H 1.43 0.03 2 713 . 86 LYS CD C 29.2 0.1 1 714 . 86 LYS HD3 H 1.68 0.03 2 715 . 86 LYS CE C 42.6 0.1 1 716 . 86 LYS HE3 H 2.99 0.03 2 717 . 87 ALA N N 120.3 0.1 1 718 . 87 ALA H H 7.81 0.03 1 719 . 87 ALA CA C 51.8 0.1 1 720 . 87 ALA HA H 4.29 0.03 1 721 . 87 ALA CB C 18.4 0.1 1 722 . 87 ALA HB H 1.29 0.03 1 723 . 88 VAL N N 120.1 0.1 1 724 . 88 VAL H H 7.57 0.03 1 725 . 88 VAL CA C 62.0 0.1 1 726 . 88 VAL HA H 3.93 0.03 1 727 . 88 VAL CB C 32.7 0.1 1 728 . 88 VAL HB H 2.04 0.03 1 729 . 88 VAL CG2 C 21.8 0.1 1 730 . 88 VAL HG2 H 0.73 0.03 1 731 . 88 VAL CG1 C 20.7 0.1 1 732 . 88 VAL HG1 H 0.71 0.03 1 733 . 89 GLN N N 126.2 0.1 1 734 . 89 GLN H H 8.16 0.03 1 735 . 89 GLN CA C 54.5 0.1 1 736 . 89 GLN HA H 4.47 0.03 1 737 . 89 GLN CB C 31.5 0.1 1 738 . 89 GLN HB3 H 1.88 0.03 2 739 . 89 GLN CG C 34.1 0.1 1 740 . 89 GLN HG2 H 2.23 0.03 2 741 . 89 GLN HG3 H 2.31 0.03 2 742 . 90 ILE N N 123.0 0.1 1 743 . 90 ILE H H 8.29 0.03 1 744 . 90 ILE CA C 59.4 0.1 1 745 . 90 ILE HA H 4.55 0.03 1 746 . 90 ILE CB C 40.0 0.1 1 747 . 90 ILE HB H 1.25 0.03 1 748 . 90 ILE CG1 C 27.4 0.1 1 749 . 90 ILE HG12 H 0.43 0.03 2 750 . 90 ILE HG13 H 1.29 0.03 2 751 . 90 ILE CD1 C 14.7 0.1 1 752 . 90 ILE HD1 H 0.64 0.03 1 753 . 90 ILE CG2 C 17.3 0.1 1 754 . 90 ILE HG2 H 0.14 0.03 1 755 . 91 HIS N N 125.4 0.1 1 756 . 91 HIS H H 8.36 0.03 1 757 . 91 HIS CA C 54.3 0.1 1 758 . 91 HIS HA H 4.80 0.03 1 759 . 91 HIS CB C 32.5 0.1 1 760 . 91 HIS HB3 H 2.95 0.03 2 761 . 91 HIS CD2 C 120.2 0.1 1 762 . 91 HIS HD2 H 6.73 0.03 1 763 . 92 PHE N N 123.8 0.1 1 764 . 92 PHE H H 8.78 0.03 1 765 . 92 PHE CA C 57.2 0.1 1 766 . 92 PHE HA H 5.11 0.03 1 767 . 92 PHE CB C 39.5 0.1 1 768 . 92 PHE HB2 H 2.89 0.03 2 769 . 92 PHE HB3 H 2.58 0.03 2 770 . 92 PHE CD1 C 132.5 0.1 3 771 . 92 PHE HD1 H 7.00 0.03 3 772 . 92 PHE CE1 C 130.9 0.1 3 773 . 92 PHE HE1 H 6.83 0.03 3 774 . 92 PHE CZ C 128.9 0.1 1 775 . 92 PHE HZ H 6.32 0.03 1 776 . 93 VAL N N 119.0 0.1 1 777 . 93 VAL H H 8.69 0.03 1 778 . 93 VAL CA C 59.4 0.1 1 779 . 93 VAL HA H 4.42 0.03 1 780 . 93 VAL CB C 36.3 0.1 1 781 . 93 VAL HB H 1.75 0.03 1 782 . 93 VAL CG2 C 20.7 0.1 1 783 . 93 VAL HG2 H 0.29 0.03 1 784 . 93 VAL CG1 C 21.4 0.1 1 785 . 93 VAL HG1 H 0.69 0.03 1 786 . 94 LYS N N 121.8 0.1 1 787 . 94 LYS H H 8.46 0.03 1 788 . 94 LYS CA C 56.4 0.1 1 789 . 94 LYS HA H 4.34 0.03 1 790 . 94 LYS CB C 33.7 0.1 1 791 . 94 LYS HB2 H 1.73 0.03 2 792 . 94 LYS HB3 H 1.85 0.03 2 793 . 94 LYS CG C 24.8 0.1 1 794 . 94 LYS HG3 H 1.44 0.03 2 795 . 94 LYS CD C 29.2 0.1 1 796 . 94 LYS HD3 H 1.68 0.03 2 797 . 94 LYS CE C 42.6 0.1 1 798 . 94 LYS HE3 H 2.99 0.03 2 799 . 95 ASP N N 123.0 0.1 1 800 . 95 ASP H H 8.97 0.03 1 801 . 95 ASP CA C 49.0 0.1 1 802 . 95 ASP HA H 3.48 0.03 1 803 . 95 ASP CB C 43.0 0.1 1 804 . 95 ASP HB3 H 3.48 0.03 2 805 . 96 LYS N N 125.4 0.1 1 806 . 96 LYS H H 8.36 0.03 1 807 . 96 LYS CA C 57.5 0.1 1 808 . 96 LYS HA H 4.14 0.03 1 809 . 96 LYS CB C 32.9 0.1 1 810 . 96 LYS HB3 H 1.83 0.03 2 811 . 96 LYS CG C 25.1 0.1 1 812 . 96 LYS HG3 H 1.41 0.03 2 813 . 96 LYS CD C 27.0 0.1 1 814 . 96 LYS HD3 H 1.69 0.03 2 815 . 96 LYS CE C 42.6 0.1 1 816 . 96 LYS HE3 H 2.97 0.03 2 817 . 97 ALA N N 122.9 0.1 1 818 . 97 ALA H H 8.65 0.03 1 819 . 97 ALA CA C 53.3 0.1 1 820 . 97 ALA HA H 4.25 0.03 1 821 . 97 ALA CB C 19.5 0.1 1 822 . 97 ALA HB H 1.37 0.03 1 823 . 98 ILE N N 117.9 0.1 1 824 . 98 ILE H H 7.67 0.03 1 825 . 98 ILE CA C 62.0 0.1 1 826 . 98 ILE HA H 3.97 0.03 1 827 . 98 ILE CB C 38.2 0.1 1 828 . 98 ILE HB H 1.88 0.03 1 829 . 98 ILE CG1 C 27.7 0.1 1 830 . 98 ILE HG12 H 1.09 0.03 2 831 . 98 ILE HG13 H 1.50 0.03 2 832 . 98 ILE CD1 C 14.0 0.1 1 833 . 98 ILE HD1 H 0.99 0.03 1 834 . 98 ILE CG2 C 17.3 0.1 1 835 . 98 ILE HG2 H 0.93 0.03 1 836 . 99 ASP N N 122.2 0.1 1 837 . 99 ASP H H 7.94 0.03 1 838 . 99 ASP CA C 54.9 0.1 1 839 . 99 ASP HA H 4.55 0.03 1 840 . 99 ASP CB C 41.2 0.1 1 841 . 99 ASP HB3 H 2.62 0.03 2 842 . 100 ASN N N 119.0 0.1 1 843 . 100 ASN H H 8.13 0.03 1 844 . 100 ASN CA C 54.3 0.1 1 845 . 100 ASN HA H 4.55 0.03 1 846 . 100 ASN CB C 38.5 0.1 1 847 . 100 ASN HB3 H 2.75 0.03 2 848 . 101 ALA N N 123.1 0.1 1 849 . 101 ALA H H 8.08 0.03 1 850 . 101 ALA CA C 53.6 0.1 1 851 . 101 ALA HA H 4.23 0.03 1 852 . 101 ALA CB C 19.6 0.1 1 853 . 101 ALA HB H 1.38 0.03 1 854 . 102 MET N N 118.0 0.1 1 855 . 102 MET H H 8.09 0.03 1 856 . 102 MET CA C 56.0 0.1 1 857 . 102 MET HA H 4.38 0.03 1 858 . 102 MET CB C 33.3 0.1 1 859 . 102 MET HB3 H 1.99 0.03 2 860 . 102 MET CG C 31.8 0.1 1 861 . 102 MET HG3 H 2.49 0.03 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_15N_13C stop_ _Sample_conditions_label $Sample_conditions _Spectrometer_frequency_1H 500 _Mol_system_component_name MPN156 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 8 GLU H 8 GLU HA 3.7 . . 2.0 2 3JHNHA 9 ARG H 9 ARG HA 5.9 . . 2.0 3 3JHNHA 10 LEU H 10 LEU HA 4.6 . . 2.0 4 3JHNHA 11 GLU H 11 GLU HA 4.0 . . 2.0 5 3JHNHA 12 ASN H 12 ASN HA 4.5 . . 2.0 6 3JHNHA 13 ASP H 13 ASP HA 3.8 . . 2.0 7 3JHNHA 14 ILE H 14 ILE HA 4.0 . . 2.0 8 3JHNHA 15 ILE H 15 ILE HA 4.3 . . 2.0 9 3JHNHA 17 LEU H 17 LEU HA 5.1 . . 2.3 10 3JHNHA 18 ILE H 18 ILE HA 4.9 . . 4.2 11 3JHNHA 19 ASN H 19 ASN HA 4.2 . . 2.0 12 3JHNHA 20 ARG H 20 ARG HA 3.4 . . 2.0 13 3JHNHA 21 THR H 21 THR HA 4.9 . . 2.0 14 3JHNHA 22 VAL H 22 VAL HA 4.0 . . 2.0 15 3JHNHA 23 ILE H 23 ILE HA 5.0 . . 2.0 16 3JHNHA 24 HIS H 24 HIS HA 6.8 . . 2.0 17 3JHNHA 25 GLU H 25 GLU HA 9.6 . . 2.0 18 3JHNHA 26 ILE H 26 ILE HA 8.5 . . 2.0 19 3JHNHA 30 THR H 30 THR HA 6.2 . . 2.0 20 3JHNHA 31 VAL H 31 VAL HA 4.0 . . 2.0 21 3JHNHA 33 THR H 33 THR HA 8.4 . . 2.0 22 3JHNHA 35 HIS H 35 HIS HA 8.3 . . 2.0 23 3JHNHA 37 THR H 37 THR HA 9.5 . . 2.0 24 3JHNHA 38 HIS H 38 HIS HA 6.4 . . 2.0 25 3JHNHA 39 VAL H 39 VAL HA 8.1 . . 2.0 26 3JHNHA 40 LYS H 40 LYS HA 9.2 . . 2.0 27 3JHNHA 42 SER H 42 SER HA 5.9 . . 2.0 28 3JHNHA 44 ASP H 44 ASP HA 7.7 . . 2.0 29 3JHNHA 48 VAL H 48 VAL HA 8.3 . . 2.0 30 3JHNHA 49 THR H 49 THR HA 9.2 . . 2.0 31 3JHNHA 50 VAL H 50 VAL HA 8.5 . . 2.0 32 3JHNHA 53 ASP H 53 ASP HA 8.8 . . 2.0 33 3JHNHA 54 CYS H 54 CYS HA 5.6 . . 2.0 34 3JHNHA 56 ASN H 56 ASN HA 7.9 . . 2.0 35 3JHNHA 57 ARG H 57 ARG HA 6.0 . . 2.0 36 3JHNHA 58 GLU H 58 GLU HA 5.3 . . 2.0 37 3JHNHA 60 ILE H 60 ILE HA 4.0 . . 2.0 38 3JHNHA 62 ARG H 62 ARG HA 6.1 . . 2.0 39 3JHNHA 63 VAL H 63 VAL HA 3.9 . . 2.0 40 3JHNHA 64 VAL H 64 VAL HA 3.5 . . 2.0 41 3JHNHA 66 ALA H 66 ALA HA 4.7 . . 2.0 42 3JHNHA 67 PHE H 67 PHE HA 5.8 . . 2.0 43 3JHNHA 68 ASN H 68 ASN HA 4.4 . . 2.0 44 3JHNHA 69 GLN H 69 GLN HA 4.6 . . 2.0 45 3JHNHA 70 ALA H 70 ALA HA 8.6 . . 2.0 46 3JHNHA 71 LYS H 71 LYS HA 3.8 . . 2.0 47 3JHNHA 73 VAL H 73 VAL HA 6.0 . . 2.0 48 3JHNHA 74 PHE H 74 PHE HA 4.9 . . 2.0 49 3JHNHA 75 SER H 75 SER HA 4.0 . . 2.0 50 3JHNHA 76 ARG H 76 ARG HA 4.8 . . 2.0 51 3JHNHA 77 VAL H 77 VAL HA 5.1 . . 2.0 52 3JHNHA 78 LEU H 78 LEU HA 4.0 . . 2.0 53 3JHNHA 79 ALA H 79 ALA HA 4.2 . . 2.0 54 3JHNHA 80 HIS H 80 HIS HA 4.0 . . 2.0 55 3JHNHA 84 LEU H 84 LEU HA 8.0 . . 2.0 56 3JHNHA 86 LYS H 86 LYS HA 5.6 . . 2.0 57 3JHNHA 87 ALA H 87 ALA HA 6.4 . . 2.0 58 3JHNHA 90 ILE H 90 ILE HA 8.5 . . 2.0 59 3JHNHA 91 HIS H 91 HIS HA 8.9 . . 2.0 60 3JHNHA 93 VAL H 93 VAL HA 9.3 . . 2.0 61 3JHNHA 96 LYS H 96 LYS HA 6.4 . . 2.0 62 3JHNHA 97 ALA H 97 ALA HA 5.2 . . 2.0 63 3JHNHA 98 ILE H 98 ILE HA 5.9 . . 2.0 64 3JHNHA 99 ASP H 99 ASP HA 5.1 . . 2.0 65 3JHNHA 102 MET H 102 MET HA 4.2 . . 2.0 stop_ save_