data_11077 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the E. coli ribosome hibernation promoting factor HPF ; _BMRB_accession_number 11077 _BMRB_flat_file_name bmr11077.str _Entry_type original _Submission_date 2009-08-13 _Accession_date 2009-08-13 _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 Sato Akiko . . 2 Mishima Masaki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 312 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-20 update BMRB 'complete entry citation' 2009-10-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the E. coli ribosome hibernation promoting factor HPF: Implications for the relationship between structure and function.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19747895 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sato Akiko . . 2 Watanabe Takumi . . 3 Maki Yasushi . . 4 Ueta Masami . . 5 Yoshida Hideji . . 6 Ito Yutaka . . 7 Wada Akira . . 8 Mishima Masaki . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 389 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 580 _Page_last 585 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HPF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HPF $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HPF _Molecular_mass 10767.349 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MQLNITGNNVEITEALREFV TAKFAKLEQYFDRINQVYVV LKVEKVTHTSDATLHVNGGE IHASAEGQDMYAAIDGLIDK LARQLTKHKDKLKQH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 LEU 4 ASN 5 ILE 6 THR 7 GLY 8 ASN 9 ASN 10 VAL 11 GLU 12 ILE 13 THR 14 GLU 15 ALA 16 LEU 17 ARG 18 GLU 19 PHE 20 VAL 21 THR 22 ALA 23 LYS 24 PHE 25 ALA 26 LYS 27 LEU 28 GLU 29 GLN 30 TYR 31 PHE 32 ASP 33 ARG 34 ILE 35 ASN 36 GLN 37 VAL 38 TYR 39 VAL 40 VAL 41 LEU 42 LYS 43 VAL 44 GLU 45 LYS 46 VAL 47 THR 48 HIS 49 THR 50 SER 51 ASP 52 ALA 53 THR 54 LEU 55 HIS 56 VAL 57 ASN 58 GLY 59 GLY 60 GLU 61 ILE 62 HIS 63 ALA 64 SER 65 ALA 66 GLU 67 GLY 68 GLN 69 ASP 70 MET 71 TYR 72 ALA 73 ALA 74 ILE 75 ASP 76 GLY 77 LEU 78 ILE 79 ASP 80 LYS 81 LEU 82 ALA 83 ARG 84 GLN 85 LEU 86 THR 87 LYS 88 HIS 89 LYS 90 ASP 91 LYS 92 LEU 93 LYS 94 GLN 95 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2RQL "Solution Structure Of The E. Coli Ribosome Hibernation Promoting Factor Hpf" 100.00 95 100.00 100.00 2.52e-61 PDB 3V26 "Crystal Structure Of Hpf Bound To The 70s Ribosome. This Pdb Entry Contains Coordinates For The 30s Subunit With Bound Hpf Of T" 100.00 101 100.00 100.00 5.61e-61 PDB 3V28 "Crystal Structure Of Hpf Bound To The 70s Ribosome. This Pdb Entry Contains Coordinates For The 30s Subunit With Bound Hpf Of T" 100.00 101 100.00 100.00 5.61e-61 DBJ BAA02316 "rpoN [Escherichia coli K-12]" 100.00 95 100.00 100.00 2.52e-61 DBJ BAB37505 "probable sigma-54 modulation protein [Escherichia coli O157:H7 str. Sakai]" 100.00 95 100.00 100.00 2.52e-61 DBJ BAE77247 "predicted ribosome-associated, sigma 54 modulation protein [Escherichia coli str. K12 substr. W3110]" 100.00 95 100.00 100.00 2.52e-61 DBJ BAG79011 "putative sigma-54 modulation protein [Escherichia coli SE11]" 100.00 95 100.00 100.00 2.52e-61 DBJ BAI27481 "predicted ribosome-associated, sigma 54 modulation protein [Escherichia coli O26:H11 str. 11368]" 100.00 95 100.00 100.00 2.52e-61 EMBL CAA81618 "unnamed protein product [Escherichia coli K-12]" 100.00 95 100.00 100.00 2.52e-61 EMBL CAP77663 "sigma(54) modulation protein [Escherichia coli LF82]" 100.00 95 100.00 100.00 2.52e-61 EMBL CAQ33536 "predicted ribosome-associated, sigma 54 modulation protein [Escherichia coli BL21(DE3)]" 100.00 95 100.00 100.00 2.52e-61 EMBL CAR00165 "ribosome-associated, sigma 54 modulation protein [Escherichia coli IAI1]" 100.00 95 100.00 100.00 2.52e-61 EMBL CAR04813 "ribosome-associated, sigma 54 modulation protein [Escherichia coli S88]" 100.00 95 100.00 100.00 2.52e-61 GB AAA58005 "ORF_o95 [Escherichia coli str. K-12 substr. MG1655]" 100.00 95 100.00 100.00 2.52e-61 GB AAB60164 "orf95 [Escherichia coli str. K12 substr. W3110]" 100.00 95 100.00 100.00 2.52e-61 GB AAC76235 "ribosome hibernation promoting factor HPF; stabilizes 100S dimers [Escherichia coli str. K-12 substr. MG1655]" 100.00 95 100.00 100.00 2.52e-61 GB AAG58337 "probable sigma-54 modulation protein [Escherichia coli O157:H7 str. EDL933]" 100.00 95 100.00 100.00 2.52e-61 GB AAN44709 "probable sigma-54 modulation protein [Shigella flexneri 2a str. 301]" 100.00 95 100.00 100.00 2.52e-61 REF NP_312109 "sigma(54) modulation protein [Escherichia coli O157:H7 str. Sakai]" 100.00 95 100.00 100.00 2.52e-61 REF NP_417670 "ribosome hibernation promoting factor HPF; stabilizes 100S dimers [Escherichia coli str. K-12 substr. MG1655]" 100.00 95 100.00 100.00 2.52e-61 REF NP_709002 "ribosome hibernation promoting factor HPF [Shigella flexneri 2a str. 301]" 100.00 95 100.00 100.00 2.52e-61 REF WP_001176593 "MULTISPECIES: ribosome hibernation promoting factor HPF [Shigella]" 100.00 95 97.89 98.95 2.22e-59 REF WP_001176595 "ribosome hibernation promoting factor HPF [Escherichia coli]" 100.00 95 98.95 98.95 4.47e-60 SP P0AFX0 "RecName: Full=Ribosome hibernation promoting factor" 100.00 95 100.00 100.00 2.52e-61 SP P0AFX1 "RecName: Full=Ribosome hibernation promoting factor" 100.00 95 100.00 100.00 2.52e-61 SP P0AFX2 "RecName: Full=Ribosome hibernation promoting factor" 100.00 95 100.00 100.00 2.52e-61 SP P0AFX3 "RecName: Full=Ribosome hibernation promoting factor" 100.00 95 100.00 100.00 2.52e-61 TPD FAA00071 "TPA: hibernation promoting factor [Escherichia coli]" 100.00 95 100.00 100.00 2.52e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli M15 pQE9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 20 mM 'natural abundance' H2O 93 % . D2O 7 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 20 mM 'natural abundance' H2O 93 % . D2O 7 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 20 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 20 mM 'natural abundance' 'Pf1 phage' 15 mg/mL 'natural abundance' H2O 93 % . D2O 7 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCO_No.1_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO No.1' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_4D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HN(CO)HB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)HB' _Sample_label $sample_2 save_ save_3D_HNCO_No.2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO No.2' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 6.9 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.00 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101329118 $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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HN(CA)CO' '3D HNCO No.1' '3D C(CO)NH' '3D H(CCO)NH' '4D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HPF _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 2 GLN H H 7.809 0.03 1 2 2 2 GLN HA H 4.394 0.03 1 3 2 2 GLN HB2 H 1.834 0.03 2 4 2 2 GLN HB3 H 1.859 0.03 2 5 2 2 GLN HG2 H 2.138 0.03 2 6 2 2 GLN HG3 H 2.188 0.03 2 7 2 2 GLN CA C 55.124 0.3 1 8 2 2 GLN CB C 30.385 0.3 1 9 2 2 GLN CG C 33.648 0.3 1 10 2 2 GLN N N 126.586 0.3 1 11 3 3 LEU H H 8.598 0.03 1 12 3 3 LEU HA H 4.38 0.03 1 13 3 3 LEU HB2 H 1.302 0.03 2 14 3 3 LEU HB3 H 1.12 0.03 2 15 3 3 LEU HD1 H 0.341 0.03 2 16 3 3 LEU HD2 H 0.344 0.03 2 17 3 3 LEU HG H 1.089 0.03 1 18 3 3 LEU CA C 54.59 0.3 1 19 3 3 LEU CB C 43.701 0.3 1 20 3 3 LEU CD1 C 25.197 0.3 2 21 3 3 LEU CD2 C 25.61 0.3 2 22 3 3 LEU CG C 27.553 0.3 1 23 3 3 LEU N N 128.942 0.3 1 24 4 4 ASN H H 8.227 0.03 1 25 4 4 ASN HA H 4.864 0.03 1 26 4 4 ASN HB2 H 2.579 0.03 2 27 4 4 ASN HB3 H 2.561 0.03 2 28 4 4 ASN CA C 52.628 0.3 1 29 4 4 ASN CB C 41.258 0.3 1 30 4 4 ASN N N 127.137 0.3 1 31 5 5 ILE H H 8.659 0.03 1 32 5 5 ILE HA H 4.901 0.03 1 33 5 5 ILE HB H 1.548 0.03 1 34 5 5 ILE HD1 H 0.726 0.03 1 35 5 5 ILE HG12 H 0.51 0.03 2 36 5 5 ILE HG13 H 1.403 0.03 2 37 5 5 ILE HG2 H 0.689 0.03 1 38 5 5 ILE CA C 60.288 0.3 1 39 5 5 ILE CB C 40.902 0.3 1 40 5 5 ILE CD1 C 14.71 0.3 1 41 5 5 ILE CG1 C 27.461 0.3 1 42 5 5 ILE CG2 C 17.642 0.3 1 43 5 5 ILE N N 126.355 0.3 1 44 6 6 THR H H 8.796 0.03 1 45 6 6 THR HA H 4.654 0.03 1 46 6 6 THR HB H 4.074 0.03 1 47 6 6 THR HG2 H 1.212 0.03 1 48 6 6 THR CA C 60.751 0.3 1 49 6 6 THR CB C 71.993 0.3 1 50 6 6 THR CG2 C 21.717 0.3 1 51 6 6 THR N N 123.546 0.3 1 52 7 7 GLY H H 8.833 0.03 1 53 7 7 GLY HA2 H 3.764 0.03 2 54 7 7 GLY HA3 H 5.071 0.03 2 55 7 7 GLY CA C 44.318 0.3 1 56 7 7 GLY N N 112.24 0.3 1 57 8 8 ASN H H 8.962 0.03 1 58 8 8 ASN HA H 4.828 0.03 1 59 8 8 ASN HB2 H 2.713 0.03 2 60 8 8 ASN HB3 H 2.503 0.03 2 61 8 8 ASN CA C 52.799 0.3 1 62 8 8 ASN CB C 39.244 0.3 1 63 8 8 ASN N N 124.384 0.3 1 64 9 9 ASN H H 8.756 0.03 1 65 9 9 ASN HA H 4.248 0.03 1 66 9 9 ASN HB2 H 2.893 0.03 2 67 9 9 ASN HB3 H 3.261 0.03 2 68 9 9 ASN CA C 53.998 0.3 1 69 9 9 ASN CB C 37.231 0.3 1 70 9 9 ASN N N 120.082 0.3 1 71 10 10 VAL H H 6.825 0.03 1 72 10 10 VAL HA H 4.097 0.03 1 73 10 10 VAL HB H 1.772 0.03 1 74 10 10 VAL HG1 H 0.619 0.03 2 75 10 10 VAL HG2 H 0.757 0.03 2 76 10 10 VAL CA C 60.425 0.3 1 77 10 10 VAL CB C 34.765 0.3 1 78 10 10 VAL CG1 C 19.907 0.3 2 79 10 10 VAL CG2 C 21.463 0.3 2 80 10 10 VAL N N 115.342 0.3 1 81 11 11 GLU H H 8.347 0.03 1 82 11 11 GLU HA H 4.174 0.03 1 83 11 11 GLU HB2 H 1.812 0.03 2 84 11 11 GLU HB3 H 1.851 0.03 2 85 11 11 GLU HG2 H 1.962 0.03 2 86 11 11 GLU HG3 H 2.15 0.03 2 87 11 11 GLU CA C 55.442 0.3 1 88 11 11 GLU CB C 30.114 0.3 1 89 11 11 GLU CG C 35.762 0.3 1 90 11 11 GLU N N 129.115 0.3 1 91 12 12 ILE H H 8.942 0.03 1 92 12 12 ILE HA H 4.034 0.03 1 93 12 12 ILE HB H 2.212 0.03 1 94 12 12 ILE HD1 H 0.466 0.03 1 95 12 12 ILE HG12 H 1.181 0.03 2 96 12 12 ILE HG13 H 1.528 0.03 2 97 12 12 ILE HG2 H 0.714 0.03 1 98 12 12 ILE CA C 58.894 0.3 1 99 12 12 ILE CB C 33.24 0.3 1 100 12 12 ILE CD1 C 10.02 0.3 1 101 12 12 ILE CG1 C 25.879 0.3 1 102 12 12 ILE CG2 C 17.349 0.3 1 103 12 12 ILE N N 128.622 0.3 1 104 13 13 THR H H 6.818 0.03 1 105 13 13 THR HA H 4.429 0.03 1 106 13 13 THR HB H 4.678 0.03 1 107 13 13 THR HG2 H 1.211 0.03 1 108 13 13 THR CA C 60.052 0.3 1 109 13 13 THR CB C 70.842 0.3 1 110 13 13 THR CG2 C 21.865 0.3 1 111 13 13 THR N N 119.687 0.3 1 112 14 14 GLU H H 8.969 0.03 1 113 14 14 GLU HA H 4.024 0.03 1 114 14 14 GLU HB2 H 2.012 0.03 2 115 14 14 GLU HB3 H 2.042 0.03 2 116 14 14 GLU HG2 H 2.315 0.03 2 117 14 14 GLU HG3 H 2.329 0.03 2 118 14 14 GLU CA C 59.794 0.3 1 119 14 14 GLU CB C 28.845 0.3 1 120 14 14 GLU CG C 36.177 0.3 1 121 14 14 GLU N N 123.29 0.3 1 122 15 15 ALA H H 8.334 0.03 1 123 15 15 ALA HA H 4.151 0.03 1 124 15 15 ALA HB H 1.376 0.03 1 125 15 15 ALA CA C 55.076 0.3 1 126 15 15 ALA CB C 18.008 0.3 1 127 15 15 ALA N N 121.958 0.3 1 128 16 16 LEU H H 7.765 0.03 1 129 16 16 LEU HA H 4.24 0.03 1 130 16 16 LEU HB2 H 1.643 0.03 2 131 16 16 LEU HB3 H 1.646 0.03 2 132 16 16 LEU HD1 H 0.777 0.03 2 133 16 16 LEU HD2 H 0.763 0.03 2 134 16 16 LEU HG H 1.481 0.03 1 135 16 16 LEU CA C 57.674 0.3 1 136 16 16 LEU CB C 42.122 0.3 1 137 16 16 LEU CD1 C 23.446 0.3 2 138 16 16 LEU CD2 C 25.523 0.3 2 139 16 16 LEU CG C 27.233 0.3 1 140 16 16 LEU N N 123.064 0.3 1 141 17 17 ARG H H 8.627 0.03 1 142 17 17 ARG HA H 3.595 0.03 1 143 17 17 ARG HB2 H 1.77 0.03 2 144 17 17 ARG HB3 H 1.899 0.03 2 145 17 17 ARG HD2 H 3.207 0.03 2 146 17 17 ARG HD3 H 3.177 0.03 2 147 17 17 ARG HG2 H 1.358 0.03 2 148 17 17 ARG HG3 H 1.49 0.03 2 149 17 17 ARG CA C 60.573 0.3 1 150 17 17 ARG CB C 29.679 0.3 1 151 17 17 ARG CD C 42.78 0.3 1 152 17 17 ARG CG C 27.679 0.3 1 153 17 17 ARG N N 121.878 0.3 1 154 18 18 GLU H H 8.665 0.03 1 155 18 18 GLU HA H 3.952 0.03 1 156 18 18 GLU HB2 H 2.092 0.03 2 157 18 18 GLU HB3 H 2.119 0.03 2 158 18 18 GLU HG2 H 2.24 0.03 2 159 18 18 GLU HG3 H 2.399 0.03 2 160 18 18 GLU CA C 59.654 0.3 1 161 18 18 GLU CB C 29.301 0.3 1 162 18 18 GLU CG C 36.21 0.3 1 163 18 18 GLU N N 123.257 0.3 1 164 19 19 PHE H H 8.026 0.03 1 165 19 19 PHE HA H 4.258 0.03 1 166 19 19 PHE HB2 H 3.37 0.03 2 167 19 19 PHE HB3 H 3.338 0.03 2 168 19 19 PHE HD1 H 7.067 0.03 3 169 19 19 PHE CA C 61.64 0.3 1 170 19 19 PHE CB C 39.547 0.3 1 171 19 19 PHE CD1 C 131.589 0.3 3 172 19 19 PHE N N 123.888 0.3 1 173 20 20 VAL H H 8.734 0.03 1 174 20 20 VAL HA H 3.336 0.03 1 175 20 20 VAL HB H 2.151 0.03 1 176 20 20 VAL HG1 H 0.882 0.03 2 177 20 20 VAL HG2 H 1.169 0.03 2 178 20 20 VAL CA C 67.245 0.3 1 179 20 20 VAL CB C 31.965 0.3 1 180 20 20 VAL CG1 C 22.745 0.3 2 181 20 20 VAL CG2 C 23.945 0.3 2 182 20 20 VAL N N 119.762 0.3 1 183 21 21 THR H H 8.213 0.03 1 184 21 21 THR HA H 3.615 0.03 1 185 21 21 THR HG2 H 1.149 0.03 1 186 21 21 THR CA C 67.657 0.3 1 187 21 21 THR CB C 68.697 0.3 1 188 21 21 THR CG2 C 20.685 0.3 1 189 21 21 THR N N 117.446 0.3 1 190 22 22 ALA H H 8.05 0.03 1 191 22 22 ALA HA H 4.084 0.03 1 192 22 22 ALA HB H 1.375 0.03 1 193 22 22 ALA CA C 54.998 0.3 1 194 22 22 ALA CB C 17.88 0.3 1 195 22 22 ALA N N 125.291 0.3 1 196 23 23 LYS H H 7.868 0.03 1 197 23 23 LYS HA H 3.886 0.03 1 198 23 23 LYS HB2 H 1.728 0.03 2 199 23 23 LYS HB3 H 1.357 0.03 2 200 23 23 LYS HD2 H 1.295 0.03 2 201 23 23 LYS HD3 H 1.295 0.03 2 202 23 23 LYS HE2 H 2.526 0.03 2 203 23 23 LYS HE3 H 2.526 0.03 2 204 23 23 LYS HG2 H 0.763 0.03 2 205 23 23 LYS HG3 H 0.846 0.03 2 206 23 23 LYS CA C 57.286 0.3 1 207 23 23 LYS CB C 30.651 0.3 1 208 23 23 LYS CD C 27.45 0.3 1 209 23 23 LYS CE C 42.081 0.3 1 210 23 23 LYS CG C 23.927 0.3 1 211 23 23 LYS N N 119.332 0.3 1 212 24 24 PHE H H 8.369 0.03 1 213 24 24 PHE HA H 3.805 0.03 1 214 24 24 PHE HB2 H 3.097 0.03 2 215 24 24 PHE HB3 H 2.921 0.03 2 216 24 24 PHE HD1 H 7.264 0.03 3 217 24 24 PHE HE1 H 6.794 0.03 3 218 24 24 PHE CA C 62.055 0.3 1 219 24 24 PHE CB C 38.744 0.3 1 220 24 24 PHE CD1 C 131.398 0.3 3 221 24 24 PHE CE1 C 130.134 0.3 3 222 24 24 PHE N N 119.142 0.3 1 223 25 25 ALA H H 7.879 0.03 1 224 25 25 ALA HA H 4.14 0.03 1 225 25 25 ALA HB H 1.482 0.03 1 226 25 25 ALA CA C 55.014 0.3 1 227 25 25 ALA CB C 17.773 0.3 1 228 25 25 ALA N N 123.5 0.3 1 229 26 26 LYS H H 7.217 0.03 1 230 26 26 LYS HA H 4.024 0.03 1 231 26 26 LYS HB2 H 1.846 0.03 2 232 26 26 LYS HB3 H 1.766 0.03 2 233 26 26 LYS HD2 H 1.596 0.03 2 234 26 26 LYS HD3 H 1.596 0.03 2 235 26 26 LYS HE2 H 2.877 0.03 2 236 26 26 LYS HE3 H 2.877 0.03 2 237 26 26 LYS HG2 H 1.422 0.03 2 238 26 26 LYS HG3 H 1.508 0.03 2 239 26 26 LYS CA C 58.189 0.3 1 240 26 26 LYS CB C 32.033 0.3 1 241 26 26 LYS CD C 28.778 0.3 1 242 26 26 LYS CE C 41.863 0.3 1 243 26 26 LYS CG C 24.976 0.3 1 244 26 26 LYS N N 118.541 0.3 1 245 27 27 LEU H H 7.773 0.03 1 246 27 27 LEU HA H 4.257 0.03 1 247 27 27 LEU HB2 H 1.558 0.03 2 248 27 27 LEU HB3 H 1.887 0.03 2 249 27 27 LEU HD1 H 0.709 0.03 2 250 27 27 LEU HD2 H 0.666 0.03 2 251 27 27 LEU HG H 1.562 0.03 1 252 27 27 LEU CA C 55.889 0.3 1 253 27 27 LEU CB C 41.083 0.3 1 254 27 27 LEU CD1 C 22.529 0.3 2 255 27 27 LEU CD2 C 26.462 0.3 2 256 27 27 LEU CG C 26.452 0.3 1 257 27 27 LEU N N 118.34 0.3 1 258 28 28 GLU H H 7.296 0.03 1 259 28 28 GLU HA H 3.489 0.03 1 260 28 28 GLU HB2 H 1.921 0.03 2 261 28 28 GLU HB3 H 1.943 0.03 2 262 28 28 GLU HG2 H 2.166 0.03 2 263 28 28 GLU HG3 H 2.201 0.03 2 264 28 28 GLU CA C 58.336 0.3 1 265 28 28 GLU CB C 29.265 0.3 1 266 28 28 GLU CG C 36.763 0.3 1 267 28 28 GLU N N 119.557 0.3 1 268 29 29 GLN H H 7.783 0.03 1 269 29 29 GLN HA H 3.923 0.03 1 270 29 29 GLN HB2 H 1.696 0.03 2 271 29 29 GLN HB3 H 1.696 0.03 2 272 29 29 GLN HG2 H 1.696 0.03 2 273 29 29 GLN HG3 H 1.915 0.03 2 274 29 29 GLN CA C 57.387 0.3 1 275 29 29 GLN CB C 28.082 0.3 1 276 29 29 GLN CG C 33.266 0.3 1 277 29 29 GLN N N 117.927 0.3 1 278 30 30 TYR H H 7.731 0.03 1 279 30 30 TYR HA H 4.433 0.03 1 280 30 30 TYR HB2 H 2.741 0.03 2 281 30 30 TYR HB3 H 2.999 0.03 2 282 30 30 TYR HD1 H 6.985 0.03 3 283 30 30 TYR HE1 H 6.639 0.03 3 284 30 30 TYR CA C 58.371 0.3 1 285 30 30 TYR CB C 39.297 0.3 1 286 30 30 TYR CD1 C 132.754 0.3 3 287 30 30 TYR CE1 C 117.911 0.3 3 288 30 30 TYR N N 118.639 0.3 1 289 31 31 PHE H H 7.652 0.03 1 290 31 31 PHE HA H 4.605 0.03 1 291 31 31 PHE HB2 H 3.154 0.03 2 292 31 31 PHE HB3 H 3.008 0.03 2 293 31 31 PHE HD1 H 7.2 0.03 3 294 31 31 PHE CA C 58.507 0.3 1 295 31 31 PHE CB C 40.438 0.3 1 296 31 31 PHE CD1 C 131.012 0.3 3 297 31 31 PHE N N 119.753 0.3 1 298 32 32 ASP H H 8.087 0.03 1 299 32 32 ASP HA H 4.465 0.03 1 300 32 32 ASP HB2 H 2.625 0.03 2 301 32 32 ASP HB3 H 2.669 0.03 2 302 32 32 ASP CA C 55.094 0.3 1 303 32 32 ASP CB C 40.511 0.3 1 304 32 32 ASP N N 121.865 0.3 1 305 33 33 ARG H H 7.083 0.03 1 306 33 33 ARG HA H 4.412 0.03 1 307 33 33 ARG HB2 H 1.884 0.03 2 308 33 33 ARG HB3 H 1.884 0.03 2 309 33 33 ARG HD2 H 3.073 0.03 2 310 33 33 ARG HD3 H 3.121 0.03 2 311 33 33 ARG HG2 H 1.502 0.03 2 312 33 33 ARG HG3 H 1.605 0.03 2 313 33 33 ARG CA C 55.082 0.3 1 314 33 33 ARG CB C 30.409 0.3 1 315 33 33 ARG CD C 43.346 0.3 1 316 33 33 ARG CG C 26.706 0.3 1 317 33 33 ARG N N 119.603 0.3 1 318 34 34 ILE H H 8.139 0.03 1 319 34 34 ILE HA H 4.051 0.03 1 320 34 34 ILE HB H 1.724 0.03 1 321 34 34 ILE HD1 H 0.831 0.03 1 322 34 34 ILE HG12 H 1.835 0.03 2 323 34 34 ILE HG13 H 0.678 0.03 2 324 34 34 ILE HG2 H 0.704 0.03 1 325 34 34 ILE CA C 61.543 0.3 1 326 34 34 ILE CB C 39.51 0.3 1 327 34 34 ILE CD1 C 14.259 0.3 1 328 34 34 ILE CG1 C 27.302 0.3 1 329 34 34 ILE CG2 C 18.925 0.3 1 330 34 34 ILE N N 123.576 0.3 1 331 35 35 ASN H H 8.56 0.03 1 332 35 35 ASN HA H 4.87 0.03 1 333 35 35 ASN HB2 H 2.822 0.03 2 334 35 35 ASN HB3 H 2.69 0.03 2 335 35 35 ASN CA C 53.877 0.3 1 336 35 35 ASN CB C 38.806 0.3 1 337 35 35 ASN N N 126.934 0.3 1 338 36 36 GLN H H 7.843 0.03 1 339 36 36 GLN HA H 4.519 0.03 1 340 36 36 GLN HB2 H 1.79 0.03 2 341 36 36 GLN HB3 H 1.62 0.03 2 342 36 36 GLN HG2 H 2.026 0.03 2 343 36 36 GLN HG3 H 2.194 0.03 2 344 36 36 GLN CA C 56.345 0.3 1 345 36 36 GLN CB C 31.24 0.3 1 346 36 36 GLN CG C 33.501 0.3 1 347 36 36 GLN N N 120.673 0.3 1 348 37 37 VAL H H 8.33 0.03 1 349 37 37 VAL HA H 4.693 0.03 1 350 37 37 VAL HB H 1.646 0.03 1 351 37 37 VAL HG1 H 0.429 0.03 2 352 37 37 VAL HG2 H 0.734 0.03 2 353 37 37 VAL CA C 60.789 0.3 1 354 37 37 VAL CB C 34.74 0.3 1 355 37 37 VAL CG1 C 21.601 0.3 2 356 37 37 VAL CG2 C 22.381 0.3 2 357 37 37 VAL N N 123.403 0.3 1 358 38 38 TYR H H 8.943 0.03 1 359 38 38 TYR HA H 5.039 0.03 1 360 38 38 TYR HB2 H 2.972 0.03 2 361 38 38 TYR HB3 H 2.8 0.03 2 362 38 38 TYR HD1 H 6.984 0.03 3 363 38 38 TYR HE1 H 6.468 0.03 3 364 38 38 TYR CA C 57.028 0.3 1 365 38 38 TYR CB C 39.705 0.3 1 366 38 38 TYR CD1 C 132.763 0.3 3 367 38 38 TYR CE1 C 117.769 0.3 3 368 38 38 TYR N N 129.202 0.3 1 369 39 39 VAL H H 9.053 0.03 1 370 39 39 VAL HA H 5.048 0.03 1 371 39 39 VAL HB H 1.817 0.03 1 372 39 39 VAL HG1 H 0.476 0.03 2 373 39 39 VAL HG2 H 0.813 0.03 2 374 39 39 VAL CA C 60.685 0.3 1 375 39 39 VAL CB C 34.107 0.3 1 376 39 39 VAL CG1 C 22.484 0.3 2 377 39 39 VAL CG2 C 21.141 0.3 2 378 39 39 VAL N N 127.771 0.3 1 379 40 40 VAL H H 9.276 0.03 1 380 40 40 VAL HA H 4.862 0.03 1 381 40 40 VAL HB H 1.882 0.03 1 382 40 40 VAL HG1 H 0.765 0.03 2 383 40 40 VAL HG2 H 0.772 0.03 2 384 40 40 VAL CA C 60.896 0.3 1 385 40 40 VAL CB C 34.411 0.3 1 386 40 40 VAL CG1 C 21.236 0.3 2 387 40 40 VAL CG2 C 20.774 0.3 2 388 40 40 VAL N N 130.939 0.3 1 389 41 41 LEU H H 8.714 0.03 1 390 41 41 LEU HA H 5.111 0.03 1 391 41 41 LEU HB2 H 1.522 0.03 2 392 41 41 LEU HB3 H 1.635 0.03 2 393 41 41 LEU HD1 H 0.831 0.03 2 394 41 41 LEU HD2 H 0.765 0.03 2 395 41 41 LEU HG H 1.581 0.03 1 396 41 41 LEU CA C 53.15 0.3 1 397 41 41 LEU CB C 42.538 0.3 1 398 41 41 LEU CD1 C 23.351 0.3 2 399 41 41 LEU CD2 C 26.118 0.3 2 400 41 41 LEU CG C 27.172 0.3 1 401 41 41 LEU N N 130.2 0.3 1 402 42 42 LYS H H 8.955 0.03 1 403 42 42 LYS HA H 5.18 0.03 1 404 42 42 LYS HB2 H 1.547 0.03 2 405 42 42 LYS HB3 H 1.708 0.03 2 406 42 42 LYS HD2 H 1.454 0.03 2 407 42 42 LYS HD3 H 1.454 0.03 2 408 42 42 LYS HE2 H 2.699 0.03 2 409 42 42 LYS HE3 H 2.699 0.03 2 410 42 42 LYS HG2 H 1.169 0.03 2 411 42 42 LYS HG3 H 1.219 0.03 2 412 42 42 LYS CA C 55.017 0.3 1 413 42 42 LYS CB C 36.649 0.3 1 414 42 42 LYS CD C 29.614 0.3 1 415 42 42 LYS CE C 41.767 0.3 1 416 42 42 LYS CG C 24.812 0.3 1 417 42 42 LYS N N 124.155 0.3 1 418 43 43 VAL H H 7.515 0.03 1 419 43 43 VAL HA H 4.36 0.03 1 420 43 43 VAL HB H 1.627 0.03 1 421 43 43 VAL HG1 H 0.415 0.03 2 422 43 43 VAL HG2 H 0.44 0.03 2 423 43 43 VAL CA C 61.23 0.3 1 424 43 43 VAL CB C 33.656 0.3 1 425 43 43 VAL CG1 C 20.313 0.3 2 426 43 43 VAL CG2 C 21.731 0.3 2 427 43 43 VAL N N 124.332 0.3 1 428 44 44 GLU H H 8.092 0.03 1 429 44 44 GLU HA H 4.368 0.03 1 430 44 44 GLU HB2 H 1.86 0.03 2 431 44 44 GLU HB3 H 1.717 0.03 2 432 44 44 GLU HG2 H 2.033 0.03 2 433 44 44 GLU HG3 H 2.033 0.03 2 434 44 44 GLU CA C 55.445 0.3 1 435 44 44 GLU CB C 31.404 0.3 1 436 44 44 GLU CG C 36.074 0.3 1 437 44 44 GLU N N 130.594 0.3 1 438 45 45 LYS H H 8.982 0.03 1 439 45 45 LYS HA H 3.695 0.03 1 440 45 45 LYS HB2 H 1.884 0.03 2 441 45 45 LYS HB3 H 2.115 0.03 2 442 45 45 LYS HD2 H 1.645 0.03 2 443 45 45 LYS HD3 H 1.645 0.03 2 444 45 45 LYS HE2 H 2.934 0.03 2 445 45 45 LYS HE3 H 2.934 0.03 2 446 45 45 LYS HG2 H 1.374 0.03 2 447 45 45 LYS HG3 H 1.4 0.03 2 448 45 45 LYS CA C 59.588 0.3 1 449 45 45 LYS CB C 30.077 0.3 1 450 45 45 LYS CD C 28.924 0.3 1 451 45 45 LYS CE C 42.077 0.3 1 452 45 45 LYS CG C 25.354 0.3 1 453 45 45 LYS N N 125.587 0.3 1 454 46 46 VAL H H 7.71 0.03 1 455 46 46 VAL HA H 4.346 0.03 1 456 46 46 VAL HB H 2.468 0.03 1 457 46 46 VAL HG1 H 0.913 0.03 2 458 46 46 VAL HG2 H 0.832 0.03 2 459 46 46 VAL CA C 61.342 0.3 1 460 46 46 VAL CB C 31.917 0.3 1 461 46 46 VAL CG1 C 21.588 0.3 2 462 46 46 VAL CG2 C 19.105 0.3 2 463 46 46 VAL N N 115.763 0.3 1 464 47 47 THR H H 8.151 0.03 1 465 47 47 THR HA H 4.397 0.03 1 466 47 47 THR HB H 4.077 0.03 1 467 47 47 THR HG2 H 1.096 0.03 1 468 47 47 THR CA C 63.072 0.3 1 469 47 47 THR CB C 69.615 0.3 1 470 47 47 THR CG2 C 21.663 0.3 1 471 47 47 THR N N 120.888 0.3 1 472 48 48 HIS H H 8.753 0.03 1 473 48 48 HIS HA H 4.826 0.03 1 474 48 48 HIS HB2 H 2.819 0.03 2 475 48 48 HIS HB3 H 2.748 0.03 2 476 48 48 HIS HD2 H 6.693 0.03 1 477 48 48 HIS CA C 55.978 0.3 1 478 48 48 HIS CB C 30.476 0.3 1 479 48 48 HIS CD2 C 122.469 0.3 1 480 48 48 HIS N N 130.755 0.3 1 481 49 49 THR H H 9.136 0.03 1 482 49 49 THR HA H 5.245 0.03 1 483 49 49 THR HB H 3.902 0.03 1 484 49 49 THR HG2 H 1.122 0.03 1 485 49 49 THR CA C 60.941 0.3 1 486 49 49 THR CB C 71.411 0.3 1 487 49 49 THR CG2 C 21.715 0.3 1 488 49 49 THR N N 118.522 0.3 1 489 50 50 SER H H 9.05 0.03 1 490 50 50 SER HA H 5.348 0.03 1 491 50 50 SER HB2 H 3.506 0.03 2 492 50 50 SER HB3 H 3.513 0.03 2 493 50 50 SER CA C 55.645 0.3 1 494 50 50 SER CB C 66.579 0.3 1 495 50 50 SER N N 119.749 0.3 1 496 51 51 ASP H H 8.843 0.03 1 497 51 51 ASP HA H 5.363 0.03 1 498 51 51 ASP HB2 H 2.663 0.03 2 499 51 51 ASP HB3 H 2.53 0.03 2 500 51 51 ASP CA C 52.879 0.3 1 501 51 51 ASP CB C 45.173 0.3 1 502 51 51 ASP N N 126.33 0.3 1 503 52 52 ALA H H 8.938 0.03 1 504 52 52 ALA HA H 5.777 0.03 1 505 52 52 ALA HB H 1.37 0.03 1 506 52 52 ALA CA C 50.806 0.3 1 507 52 52 ALA CB C 24.676 0.3 1 508 52 52 ALA N N 122.789 0.3 1 509 53 53 THR H H 8.666 0.03 1 510 53 53 THR HA H 4.979 0.03 1 511 53 53 THR HB H 4.03 0.03 1 512 53 53 THR HG2 H 0.914 0.03 1 513 53 53 THR CA C 62.026 0.3 1 514 53 53 THR CB C 70.85 0.3 1 515 53 53 THR CG2 C 21.432 0.3 1 516 53 53 THR N N 118.344 0.3 1 517 54 54 LEU H H 9.662 0.03 1 518 54 54 LEU HA H 4.921 0.03 1 519 54 54 LEU HB2 H 1.618 0.03 2 520 54 54 LEU HB3 H 1.408 0.03 2 521 54 54 LEU HD1 H 0.84 0.03 2 522 54 54 LEU HD2 H 0.843 0.03 2 523 54 54 LEU HG H 1.778 0.03 1 524 54 54 LEU CA C 53.923 0.3 1 525 54 54 LEU CB C 43.782 0.3 1 526 54 54 LEU CD1 C 26.458 0.3 2 527 54 54 LEU CD2 C 26.458 0.3 2 528 54 54 LEU CG C 28.377 0.3 1 529 54 54 LEU N N 129.166 0.3 1 530 55 55 HIS H H 8.956 0.03 1 531 55 55 HIS HA H 4.882 0.03 1 532 55 55 HIS HB2 H 3.264 0.03 2 533 55 55 HIS HB3 H 3.313 0.03 2 534 55 55 HIS HD2 H 6.78 0.03 1 535 55 55 HIS CA C 56.326 0.3 1 536 55 55 HIS CB C 30.431 0.3 1 537 55 55 HIS CD2 C 118.136 0.3 1 538 55 55 HIS N N 126.094 0.3 1 539 56 56 VAL H H 8.151 0.03 1 540 56 56 VAL HA H 4.856 0.03 1 541 56 56 VAL HB H 2.049 0.03 1 542 56 56 VAL HG1 H 0.553 0.03 2 543 56 56 VAL HG2 H 0.672 0.03 2 544 56 56 VAL CA C 58.734 0.3 1 545 56 56 VAL CB C 34.523 0.3 1 546 56 56 VAL CG1 C 19.352 0.3 2 547 56 56 VAL CG2 C 21.059 0.3 2 548 56 56 VAL N N 120.242 0.3 1 549 57 57 ASN H H 8.97 0.03 1 550 57 57 ASN HA H 4.463 0.03 1 551 57 57 ASN HB2 H 2.714 0.03 2 552 57 57 ASN HB3 H 2.94 0.03 2 553 57 57 ASN CA C 54.963 0.3 1 554 57 57 ASN CB C 37.481 0.3 1 555 57 57 ASN N N 124.652 0.3 1 556 58 58 GLY H H 8.868 0.03 1 557 58 58 GLY HA2 H 3.814 0.03 2 558 58 58 GLY HA3 H 4.152 0.03 2 559 58 58 GLY CA C 45.606 0.3 1 560 58 58 GLY N N 112.816 0.3 1 561 59 59 GLY H H 7.848 0.03 1 562 59 59 GLY HA2 H 3.978 0.03 2 563 59 59 GLY HA3 H 4.153 0.03 2 564 59 59 GLY CA C 45.321 0.3 1 565 59 59 GLY N N 109.857 0.3 1 566 60 60 GLU H H 8.262 0.03 1 567 60 60 GLU HA H 5.11 0.03 1 568 60 60 GLU HB2 H 1.546 0.03 2 569 60 60 GLU HB3 H 1.598 0.03 2 570 60 60 GLU HG2 H 1.82 0.03 2 571 60 60 GLU HG3 H 1.677 0.03 2 572 60 60 GLU CA C 54.756 0.3 1 573 60 60 GLU CB C 32.933 0.3 1 574 60 60 GLU CG C 35.919 0.3 1 575 60 60 GLU N N 121.732 0.3 1 576 61 61 ILE H H 8.764 0.03 1 577 61 61 ILE HA H 4.286 0.03 1 578 61 61 ILE HB H 1.496 0.03 1 579 61 61 ILE HD1 H 0.443 0.03 1 580 61 61 ILE HG12 H 0.93 0.03 2 581 61 61 ILE HG13 H 1.174 0.03 2 582 61 61 ILE HG2 H 0.678 0.03 1 583 61 61 ILE CA C 59.713 0.3 1 584 61 61 ILE CB C 41.194 0.3 1 585 61 61 ILE CD1 C 13.224 0.3 1 586 61 61 ILE CG1 C 27.184 0.3 1 587 61 61 ILE CG2 C 17.425 0.3 1 588 61 61 ILE N N 124.817 0.3 1 589 62 62 HIS H H 8.907 0.03 1 590 62 62 HIS HA H 5.743 0.03 1 591 62 62 HIS HB2 H 3.055 0.03 2 592 62 62 HIS HB3 H 3.042 0.03 2 593 62 62 HIS HD2 H 7.116 0.03 1 594 62 62 HIS CA C 54.009 0.3 1 595 62 62 HIS CB C 32.365 0.3 1 596 62 62 HIS CD2 C 120.019 0.3 1 597 62 62 HIS N N 127.338 0.3 1 598 63 63 ALA H H 8.298 0.03 1 599 63 63 ALA HA H 4.48 0.03 1 600 63 63 ALA HB H 1.192 0.03 1 601 63 63 ALA CA C 51.764 0.3 1 602 63 63 ALA CB C 23.678 0.3 1 603 63 63 ALA N N 125.511 0.3 1 604 64 64 SER H H 8.07 0.03 1 605 64 64 SER HA H 5.286 0.03 1 606 64 64 SER HB2 H 3.67 0.03 2 607 64 64 SER HB3 H 3.69 0.03 2 608 64 64 SER CA C 56.782 0.3 1 609 64 64 SER CB C 65.895 0.3 1 610 64 64 SER N N 114.469 0.3 1 611 65 65 ALA H H 8.904 0.03 1 612 65 65 ALA HA H 4.669 0.03 1 613 65 65 ALA HB H 1.397 0.03 1 614 65 65 ALA CA C 51.753 0.3 1 615 65 65 ALA CB C 22.599 0.3 1 616 65 65 ALA N N 126.977 0.3 1 617 66 66 GLU H H 8.2 0.03 1 618 66 66 GLU HA H 5.68 0.03 1 619 66 66 GLU HB2 H 1.929 0.03 2 620 66 66 GLU HB3 H 1.929 0.03 2 621 66 66 GLU HG2 H 2.111 0.03 2 622 66 66 GLU HG3 H 2.206 0.03 2 623 66 66 GLU CA C 53.65 0.3 1 624 66 66 GLU CB C 33.741 0.3 1 625 66 66 GLU CG C 35.703 0.3 1 626 66 66 GLU N N 119.267 0.3 1 627 67 67 GLY H H 8.836 0.03 1 628 67 67 GLY HA2 H 4.49 0.03 2 629 67 67 GLY HA3 H 3.728 0.03 2 630 67 67 GLY CA C 45.157 0.3 1 631 67 67 GLY N N 108.048 0.3 1 632 68 68 GLN H H 8.997 0.03 1 633 68 68 GLN HA H 4.44 0.03 1 634 68 68 GLN HB2 H 2.108 0.03 2 635 68 68 GLN HB3 H 2.014 0.03 2 636 68 68 GLN HG2 H 2.373 0.03 2 637 68 68 GLN HG3 H 2.37 0.03 2 638 68 68 GLN CA C 56.996 0.3 1 639 68 68 GLN CB C 28.694 0.3 1 640 68 68 GLN CG C 33.826 0.3 1 641 68 68 GLN N N 119.961 0.3 1 642 69 69 ASP H H 7.542 0.03 1 643 69 69 ASP HA H 3.242 0.03 1 644 69 69 ASP HB2 H 2.655 0.03 2 645 69 69 ASP HB3 H 2.553 0.03 2 646 69 69 ASP CA C 51.838 0.3 1 647 69 69 ASP CB C 42.829 0.3 1 648 69 69 ASP N N 115.279 0.3 1 649 70 70 MET H H 8.409 0.03 1 650 70 70 MET HA H 4.2 0.03 1 651 70 70 MET HB2 H 1.932 0.03 2 652 70 70 MET HB3 H 1.472 0.03 2 653 70 70 MET HG2 H 2.303 0.03 2 654 70 70 MET HG3 H 2.303 0.03 2 655 70 70 MET CA C 56.505 0.3 1 656 70 70 MET CB C 31.533 0.3 1 657 70 70 MET CG C 32.148 0.3 1 658 70 70 MET N N 120.495 0.3 1 659 71 71 TYR H H 7.304 0.03 1 660 71 71 TYR HA H 3.832 0.03 1 661 71 71 TYR HB2 H 2.812 0.03 2 662 71 71 TYR HB3 H 2.786 0.03 2 663 71 71 TYR HD1 H 6.15 0.03 3 664 71 71 TYR HE1 H 6.309 0.03 3 665 71 71 TYR CA C 60.141 0.3 1 666 71 71 TYR CB C 35.788 0.3 1 667 71 71 TYR CD1 C 131.735 0.3 3 668 71 71 TYR CE1 C 117.578 0.3 3 669 71 71 TYR N N 120.024 0.3 1 670 72 72 ALA H H 8.474 0.03 1 671 72 72 ALA HA H 4.213 0.03 1 672 72 72 ALA HB H 1.481 0.03 1 673 72 72 ALA CA C 54.526 0.3 1 674 72 72 ALA CB C 18.884 0.3 1 675 72 72 ALA N N 123.384 0.3 1 676 73 73 ALA H H 7.595 0.03 1 677 73 73 ALA HA H 3.731 0.03 1 678 73 73 ALA HB H 1.356 0.03 1 679 73 73 ALA CA C 55.647 0.3 1 680 73 73 ALA CB C 17.46 0.3 1 681 73 73 ALA N N 123.415 0.3 1 682 74 74 ILE H H 7.958 0.03 1 683 74 74 ILE HA H 3.692 0.03 1 684 74 74 ILE HB H 2.214 0.03 1 685 74 74 ILE HD1 H 0.846 0.03 1 686 74 74 ILE HG12 H 1.175 0.03 2 687 74 74 ILE HG13 H 1.756 0.03 2 688 74 74 ILE HG2 H 0.883 0.03 1 689 74 74 ILE CA C 63.902 0.3 1 690 74 74 ILE CB C 37.01 0.3 1 691 74 74 ILE CD1 C 13.431 0.3 1 692 74 74 ILE CG1 C 28.883 0.3 1 693 74 74 ILE CG2 C 17.965 0.3 1 694 74 74 ILE N N 119.834 0.3 1 695 75 75 ASP H H 8.468 0.03 1 696 75 75 ASP HA H 4.282 0.03 1 697 75 75 ASP HB2 H 2.72 0.03 2 698 75 75 ASP HB3 H 2.6 0.03 2 699 75 75 ASP CA C 58.107 0.3 1 700 75 75 ASP CB C 40.628 0.3 1 701 75 75 ASP N N 122.091 0.3 1 702 76 76 GLY H H 8.041 0.03 1 703 76 76 GLY HA2 H 3.845 0.03 2 704 76 76 GLY HA3 H 3.863 0.03 2 705 76 76 GLY CA C 46.668 0.3 1 706 76 76 GLY N N 108.081 0.3 1 707 77 77 LEU H H 8.088 0.03 1 708 77 77 LEU HA H 3.709 0.03 1 709 77 77 LEU HB2 H 1.629 0.03 2 710 77 77 LEU HB3 H 2.171 0.03 2 711 77 77 LEU HD1 H 0.862 0.03 2 712 77 77 LEU HD2 H 0.767 0.03 2 713 77 77 LEU HG H 1.343 0.03 1 714 77 77 LEU CA C 57.865 0.3 1 715 77 77 LEU CB C 41.828 0.3 1 716 77 77 LEU CD1 C 23.376 0.3 2 717 77 77 LEU CD2 C 25.717 0.3 2 718 77 77 LEU CG C 26.396 0.3 1 719 77 77 LEU N N 126.711 0.3 1 720 78 78 ILE H H 8.155 0.03 1 721 78 78 ILE HA H 3.316 0.03 1 722 78 78 ILE HB H 2.031 0.03 1 723 78 78 ILE HD1 H -0.149 0.03 1 724 78 78 ILE HG12 H 0.94 0.03 2 725 78 78 ILE HG13 H 1.404 0.03 2 726 78 78 ILE HG2 H 0.667 0.03 1 727 78 78 ILE CA C 62.813 0.3 1 728 78 78 ILE CB C 34.81 0.3 1 729 78 78 ILE CD1 C 8.883 0.3 1 730 78 78 ILE CG1 C 27.485 0.3 1 731 78 78 ILE CG2 C 17.14 0.3 1 732 78 78 ILE N N 120.409 0.3 1 733 79 79 ASP H H 7.408 0.03 1 734 79 79 ASP HA H 4.274 0.03 1 735 79 79 ASP HB2 H 2.63 0.03 2 736 79 79 ASP HB3 H 2.661 0.03 2 737 79 79 ASP CA C 57.605 0.3 1 738 79 79 ASP CB C 41.017 0.3 1 739 79 79 ASP N N 120.497 0.3 1 740 80 80 LYS H H 7.536 0.03 1 741 80 80 LYS HA H 3.931 0.03 1 742 80 80 LYS HB2 H 1.801 0.03 2 743 80 80 LYS HB3 H 1.789 0.03 2 744 80 80 LYS HD2 H 1.752 0.03 2 745 80 80 LYS HD3 H 1.66 0.03 2 746 80 80 LYS HE2 H 3.031 0.03 2 747 80 80 LYS HE3 H 3.031 0.03 2 748 80 80 LYS HG2 H 1.432 0.03 2 749 80 80 LYS HG3 H 1.701 0.03 2 750 80 80 LYS CA C 59.952 0.3 1 751 80 80 LYS CB C 33.221 0.3 1 752 80 80 LYS CD C 30.015 0.3 1 753 80 80 LYS CE C 42.301 0.3 1 754 80 80 LYS CG C 26.034 0.3 1 755 80 80 LYS N N 119.684 0.3 1 756 81 81 LEU H H 8.473 0.03 1 757 81 81 LEU HA H 3.765 0.03 1 758 81 81 LEU HB2 H 1.911 0.03 2 759 81 81 LEU HB3 H 0.993 0.03 2 760 81 81 LEU HD1 H 0.626 0.03 2 761 81 81 LEU HD2 H 0.669 0.03 2 762 81 81 LEU HG H 1.703 0.03 1 763 81 81 LEU CA C 57.564 0.3 1 764 81 81 LEU CB C 42.473 0.3 1 765 81 81 LEU CD1 C 23.349 0.3 2 766 81 81 LEU CD2 C 26.869 0.3 2 767 81 81 LEU CG C 26.124 0.3 1 768 81 81 LEU N N 121.519 0.3 1 769 82 82 ALA H H 8.682 0.03 1 770 82 82 ALA HA H 3.479 0.03 1 771 82 82 ALA HB H 1.07 0.03 1 772 82 82 ALA CA C 55.731 0.3 1 773 82 82 ALA CB C 17.388 0.3 1 774 82 82 ALA N N 123.814 0.3 1 775 83 83 ARG H H 7.329 0.03 1 776 83 83 ARG HA H 3.981 0.03 1 777 83 83 ARG HB2 H 1.869 0.03 2 778 83 83 ARG HB3 H 1.869 0.03 2 779 83 83 ARG HD2 H 3.105 0.03 2 780 83 83 ARG HD3 H 3.198 0.03 2 781 83 83 ARG HG2 H 1.613 0.03 2 782 83 83 ARG HG3 H 1.782 0.03 2 783 83 83 ARG CA C 59.137 0.3 1 784 83 83 ARG CB C 29.971 0.3 1 785 83 83 ARG CD C 43.315 0.3 1 786 83 83 ARG CG C 27.788 0.3 1 787 83 83 ARG N N 118.219 0.3 1 788 84 84 GLN H H 7.75 0.03 1 789 84 84 GLN HA H 4.047 0.03 1 790 84 84 GLN HG2 H 2.453 0.03 2 791 84 84 GLN HG3 H 2.415 0.03 2 792 84 84 GLN CA C 58.685 0.3 1 793 84 84 GLN CB C 29.903 0.3 1 794 84 84 GLN CG C 34.449 0.3 1 795 84 84 GLN N N 119.887 0.3 1 796 85 85 LEU H H 8.61 0.03 1 797 85 85 LEU HA H 3.788 0.03 1 798 85 85 LEU HB2 H 0.83 0.03 2 799 85 85 LEU HB3 H 1.453 0.03 2 800 85 85 LEU HD1 H 0.513 0.03 2 801 85 85 LEU HD2 H 0.596 0.03 2 802 85 85 LEU CA C 57.6 0.3 1 803 85 85 LEU CB C 41.178 0.3 1 804 85 85 LEU CD1 C 23.005 0.3 2 805 85 85 LEU CD2 C 26.489 0.3 2 806 85 85 LEU CG C 26.883 0.3 1 807 85 85 LEU N N 122.951 0.3 1 808 86 86 THR H H 7.709 0.03 1 809 86 86 THR HA H 4.056 0.03 1 810 86 86 THR HB H 4.237 0.03 1 811 86 86 THR HG2 H 1.249 0.03 1 812 86 86 THR CA C 65.924 0.3 1 813 86 86 THR CB C 68.87 0.3 1 814 86 86 THR CG2 C 21.442 0.3 1 815 86 86 THR N N 116.282 0.3 1 816 87 87 LYS H H 7.457 0.03 1 817 87 87 LYS HA H 4.102 0.03 1 818 87 87 LYS HB2 H 1.797 0.03 2 819 87 87 LYS HB3 H 1.797 0.03 2 820 87 87 LYS HD2 H 1.606 0.03 2 821 87 87 LYS HD3 H 1.623 0.03 2 822 87 87 LYS HE2 H 2.906 0.03 2 823 87 87 LYS HE3 H 2.906 0.03 2 824 87 87 LYS HG2 H 1.459 0.03 2 825 87 87 LYS HG3 H 1.339 0.03 2 826 87 87 LYS CA C 58.289 0.3 1 827 87 87 LYS CB C 32.293 0.3 1 828 87 87 LYS CD C 29.108 0.3 1 829 87 87 LYS CE C 42.526 0.3 1 830 87 87 LYS CG C 24.787 0.3 1 831 87 87 LYS N N 122.67 0.3 1 832 88 88 HIS H H 7.928 0.03 1 833 88 88 HIS HA H 4.301 0.03 1 834 88 88 HIS HB2 H 3.073 0.03 2 835 88 88 HIS HB3 H 2.914 0.03 2 836 88 88 HIS HD2 H 6.393 0.03 1 837 88 88 HIS CA C 58.361 0.3 1 838 88 88 HIS CB C 30.766 0.3 1 839 88 88 HIS CD2 C 118.196 0.3 1 840 88 88 HIS N N 121.382 0.3 1 841 89 89 LYS H H 7.928 0.03 1 842 89 89 LYS HA H 3.934 0.03 1 843 89 89 LYS HB2 H 1.95 0.03 2 844 89 89 LYS HB3 H 1.95 0.03 2 845 89 89 LYS HD2 H 1.77 0.03 2 846 89 89 LYS HD3 H 1.77 0.03 2 847 89 89 LYS HE2 H 3.009 0.03 2 848 89 89 LYS HE3 H 3.009 0.03 2 849 89 89 LYS HG2 H 1.463 0.03 2 850 89 89 LYS HG3 H 1.524 0.03 2 851 89 89 LYS CA C 58.568 0.3 1 852 89 89 LYS CB C 32.489 0.3 1 853 89 89 LYS CD C 29.331 0.3 1 854 89 89 LYS CE C 42.111 0.3 1 855 89 89 LYS CG C 24.694 0.3 1 856 89 89 LYS N N 121.821 0.3 1 857 90 90 ASP H H 8.143 0.03 1 858 90 90 ASP HA H 4.445 0.03 1 859 90 90 ASP HB2 H 2.643 0.03 2 860 90 90 ASP HB3 H 2.66 0.03 2 861 90 90 ASP CA C 55.869 0.3 1 862 90 90 ASP CB C 40.715 0.3 1 863 90 90 ASP N N 121.199 0.3 1 864 91 91 LYS H H 7.867 0.03 1 865 91 91 LYS HA H 4.13 0.03 1 866 91 91 LYS HB2 H 1.799 0.03 2 867 91 91 LYS HB3 H 1.799 0.03 2 868 91 91 LYS HD2 H 1.596 0.03 2 869 91 91 LYS HD3 H 1.596 0.03 2 870 91 91 LYS HE2 H 2.907 0.03 2 871 91 91 LYS HE3 H 2.907 0.03 2 872 91 91 LYS HG2 H 1.368 0.03 2 873 91 91 LYS HG3 H 1.435 0.03 2 874 91 91 LYS CA C 57.421 0.3 1 875 91 91 LYS CB C 32.365 0.3 1 876 91 91 LYS CD C 29.139 0.3 1 877 91 91 LYS CE C 41.979 0.3 1 878 91 91 LYS CG C 24.91 0.3 1 879 91 91 LYS N N 121.976 0.3 1 880 92 92 LEU H H 7.709 0.03 1 881 92 92 LEU HA H 4.171 0.03 1 882 92 92 LEU HB2 H 1.654 0.03 2 883 92 92 LEU HB3 H 1.514 0.03 2 884 92 92 LEU HD1 H 0.774 0.03 2 885 92 92 LEU HD2 H 0.811 0.03 2 886 92 92 LEU HG H 1.548 0.03 1 887 92 92 LEU CA C 55.449 0.3 1 888 92 92 LEU CB C 41.871 0.3 1 889 92 92 LEU CD1 C 23.074 0.3 2 890 92 92 LEU CD2 C 25.161 0.3 2 891 92 92 LEU CG C 26.667 0.3 1 892 92 92 LEU N N 121.802 0.3 1 893 93 93 LYS H H 7.751 0.03 1 894 93 93 LYS HA H 4.197 0.03 1 895 93 93 LYS HB2 H 1.768 0.03 2 896 93 93 LYS HB3 H 1.768 0.03 2 897 93 93 LYS HD2 H 1.63 0.03 2 898 93 93 LYS HD3 H 1.63 0.03 2 899 93 93 LYS HE2 H 2.926 0.03 2 900 93 93 LYS HE3 H 2.925 0.03 2 901 93 93 LYS HG2 H 1.373 0.03 2 902 93 93 LYS HG3 H 1.37 0.03 2 903 93 93 LYS CA C 56.42 0.3 1 904 93 93 LYS CB C 32.792 0.3 1 905 93 93 LYS CD C 29.163 0.3 1 906 93 93 LYS CE C 42.042 0.3 1 907 93 93 LYS CG C 24.693 0.3 1 908 93 93 LYS N N 121.954 0.3 1 909 94 94 GLN H H 8.129 0.03 1 910 94 94 GLN HA H 4.208 0.03 1 911 94 94 GLN HB2 H 1.876 0.03 2 912 94 94 GLN HB3 H 2.005 0.03 2 913 94 94 GLN HG2 H 2.264 0.03 2 914 94 94 GLN HG3 H 2.318 0.03 2 915 94 94 GLN CA C 55.891 0.3 1 916 94 94 GLN CB C 29.236 0.3 1 917 94 94 GLN CG C 33.762 0.3 1 918 94 94 GLN N N 123.165 0.3 1 919 95 95 HIS H H 7.93 0.03 1 920 95 95 HIS HA H 4.39 0.03 1 921 95 95 HIS CA C 57.156 0.3 1 922 95 95 HIS CB C 30.43 0.3 1 923 95 95 HIS N N 126.9 0.3 1 stop_ save_