data_16801 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of residues 160-235 of putative peptidoglycan binding protein lmo0835 from Listeria monocytogenes: target LmR64B of the Northeast Structural Genomics Consortium ; _BMRB_accession_number 16801 _BMRB_flat_file_name bmr16801.str _Entry_type original _Submission_date 2010-03-29 _Accession_date 2010-03-29 _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 Cort John R. . 2 Ramelot Theresa A. . 3 Lee Dan . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Acton Thomas B. . 7 Xiao Rong . . 8 Everett John K. . 9 Montelione Gaetano T. . 10 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 321 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shift assignments for fragment 160-235 of putative peptidoglycan bound protein lmo0835 from Listeria monocytogenes: target LmR64B of the Northeast Structural Genomics Consortium' _Citation_status 'in preparation' _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 Cort John R. . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name lmo0835 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lmo0835 $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lmo0835 _Molecular_mass 9785.122 _Mol_thiol_state 'not present' loop_ _Biological_function 'unknown function' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MDFGKPNQVTVNYLDENNTS IAPSLYLSGLFNEAYNVPMK KIKGYTLLKYDSEILGVFTE SPQTINIIYQKKAPEQALEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 PHE 4 GLY 5 LYS 6 PRO 7 ASN 8 GLN 9 VAL 10 THR 11 VAL 12 ASN 13 TYR 14 LEU 15 ASP 16 GLU 17 ASN 18 ASN 19 THR 20 SER 21 ILE 22 ALA 23 PRO 24 SER 25 LEU 26 TYR 27 LEU 28 SER 29 GLY 30 LEU 31 PHE 32 ASN 33 GLU 34 ALA 35 TYR 36 ASN 37 VAL 38 PRO 39 MET 40 LYS 41 LYS 42 ILE 43 LYS 44 GLY 45 TYR 46 THR 47 LEU 48 LEU 49 LYS 50 TYR 51 ASP 52 SER 53 GLU 54 ILE 55 LEU 56 GLY 57 VAL 58 PHE 59 THR 60 GLU 61 SER 62 PRO 63 GLN 64 THR 65 ILE 66 ASN 67 ILE 68 ILE 69 TYR 70 GLN 71 LYS 72 LYS 73 ALA 74 PRO 75 GLU 76 GLN 77 ALA 78 LEU 79 GLU 80 HIS 81 HIS 82 HIS 83 HIS 84 HIS 85 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2KVZ "Structure Of Residues 161-235 Of Putative Peptidoglycan Bind Protein Lmo0835 From Listeria Monocytogenes: Target Lmr64b Northea" 100.00 85 100.00 100.00 1.22e-54 DBJ GAM91864 "peptidoglycan-binding protein [Listeria monocytogenes]" 89.41 326 98.68 100.00 3.97e-44 DBJ GAM94621 "peptidoglycan-binding protein [Listeria monocytogenes]" 89.41 348 98.68 100.00 4.24e-44 EMBL CAC98913 "putative peptidoglycan bound protein (LPXTG motif) [Listeria monocytogenes EGD-e]" 89.41 334 97.37 97.37 2.90e-43 EMBL CAS04619 "Putative peptidoglycan bound protein (LPXTG motif) [Listeria monocytogenes serotype 4b str. CLIP 80459]" 89.41 334 98.68 100.00 3.54e-44 EMBL CBY03397 "cell wall surface anchor family protein (LPXTG motif) [Listeria monocytogenes serotype 7 str. SLCC2482]" 89.41 334 98.68 100.00 4.03e-44 EMBL CBY48425 "cell wall surface anchor family protein (LPXTG motif) [Listeria monocytogenes SLCC2755]" 89.41 334 98.68 100.00 4.03e-44 EMBL CBY51302 "cell wall surface anchor family protein (LPXTG motif) [Listeria monocytogenes SLCC5850]" 89.41 329 97.37 97.37 3.40e-43 GB AAT03632 "cell wall surface anchor family protein [Listeria monocytogenes serotype 4b str. F2365]" 89.41 334 98.68 100.00 3.78e-44 GB ABN80104 "IspE [Listeria monocytogenes]" 89.41 294 98.68 100.00 2.40e-44 GB AEO05833 "peptidoglycan bound protein [Listeria monocytogenes 10403S]" 89.41 343 97.37 97.37 4.28e-43 GB AEO25133 "cell wall surface anchor family protein [Listeria monocytogenes FSL R2-561]" 89.41 348 97.37 97.37 3.64e-43 GB AEO38377 "cell wall surface anchor family protein [Listeria monocytogenes Finland 1998]" 89.41 329 97.37 97.37 3.19e-43 REF NP_464362 "peptidoglycan binding protein [Listeria monocytogenes EGD-e]" 89.41 334 97.37 97.37 2.90e-43 REF WP_003733401 "peptidoglycan-binding protein [Listeria monocytogenes]" 89.41 318 98.68 100.00 4.12e-44 REF WP_003743756 "peptidoglycan-binding protein [Listeria monocytogenes]" 89.41 334 98.68 100.00 4.03e-44 REF WP_009932757 "peptidoglycan-binding protein [Listeria monocytogenes]" 89.41 318 97.37 97.37 2.68e-43 REF WP_010958814 "peptidoglycan-binding protein [Listeria monocytogenes]" 89.41 334 98.68 100.00 3.78e-44 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 'Listeria monocytogenes' 1639 Bacteria . Listeria monocytogenes 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 'recombinant technology' . Escherichia coli . pET21-23C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.92 mM '[U-99% 13C; U-99% 15N]' NaCl 100 mM 'natural abundance' 'Sodium Acetate' 20 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.92 mM '[5% 13C biosynthetically directed lableing, U-99% 15N]' NaCl 100 mM 'natural abundance' 'Sodium Acetate' 20 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC-D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.92 mM '[U-99% 13C; U-99% 15N]' NaCl 100 mM 'natural abundance' 'Sodium Acetate' 20 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC save_ save_4D_HCCH_HMQC-NOESY-HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH HMQC-NOESY-HMQC' _Sample_label $NC-D2O save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC5 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' 125 . mM pH 4.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D C(CO)NH' '4D HCCH HMQC-NOESY-HMQC' stop_ loop_ _Sample_label $NC $NC-D2O $NC5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lmo0835 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.95 0.02 1 2 1 1 MET HB2 H 1.92 0.02 2 3 1 1 MET HB3 H 1.95 0.02 2 4 1 1 MET HE H 1.95 0.02 1 5 1 1 MET HG2 H 2.26 0.02 2 6 1 1 MET HG3 H 2.36 0.02 2 7 1 1 MET C C 171.4 0.2 1 8 1 1 MET CA C 54.9 0.2 1 9 1 1 MET CB C 32.6 0.2 1 10 1 1 MET CE C 16.8 0.2 1 11 1 1 MET CG C 30.8 0.2 1 12 2 2 ASP H H 8.60 0.02 1 13 2 2 ASP HA H 4.60 0.02 1 14 2 2 ASP HB2 H 2.44 0.02 2 15 2 2 ASP HB3 H 2.60 0.02 2 16 2 2 ASP C C 175.2 0.2 1 17 2 2 ASP CA C 53.7 0.2 1 18 2 2 ASP CB C 41.3 0.2 1 19 2 2 ASP N N 123.8 0.2 1 20 3 3 PHE H H 8.43 0.02 1 21 3 3 PHE HA H 4.51 0.02 1 22 3 3 PHE HB2 H 2.89 0.02 2 23 3 3 PHE HB3 H 3.12 0.02 2 24 3 3 PHE HD1 H 7.17 0.02 3 25 3 3 PHE HE1 H 7.25 0.02 3 26 3 3 PHE C C 176.2 0.2 1 27 3 3 PHE CA C 58.0 0.2 1 28 3 3 PHE CB C 39.5 0.2 1 29 3 3 PHE CD1 C 131.8 0.2 3 30 3 3 PHE N N 121.6 0.2 1 31 4 4 GLY H H 8.38 0.02 1 32 4 4 GLY HA2 H 3.79 0.02 2 33 4 4 GLY HA3 H 3.81 0.02 2 34 4 4 GLY C C 173.7 0.2 1 35 4 4 GLY CA C 45.2 0.2 1 36 4 4 GLY N N 109.9 0.2 1 37 5 5 LYS H H 7.96 0.02 1 38 5 5 LYS HA H 4.55 0.02 1 39 5 5 LYS HB2 H 1.64 0.02 2 40 5 5 LYS HB3 H 1.76 0.02 2 41 5 5 LYS HD2 H 1.59 0.02 2 42 5 5 LYS HD3 H 1.63 0.02 2 43 5 5 LYS HE2 H 2.91 0.02 2 44 5 5 LYS HE3 H 2.93 0.02 2 45 5 5 LYS HG2 H 1.35 0.02 2 46 5 5 LYS HG3 H 1.42 0.02 2 47 5 5 LYS CA C 54.0 0.2 1 48 5 5 LYS CB C 32.5 0.2 1 49 5 5 LYS CD C 28.8 0.2 1 50 5 5 LYS CG C 24.8 0.2 1 51 5 5 LYS N N 121.3 0.2 1 52 6 6 PRO HA H 4.37 0.02 1 53 6 6 PRO HB2 H 1.90 0.02 2 54 6 6 PRO HB3 H 2.21 0.02 2 55 6 6 PRO HD2 H 3.59 0.02 2 56 6 6 PRO HD3 H 3.74 0.02 2 57 6 6 PRO HG2 H 1.94 0.02 2 58 6 6 PRO HG3 H 1.97 0.02 2 59 6 6 PRO C C 176.2 0.2 1 60 6 6 PRO CA C 63.8 0.2 1 61 6 6 PRO CB C 32.1 0.2 1 62 6 6 PRO CD C 50.6 0.2 1 63 6 6 PRO CG C 27.4 0.2 1 64 7 7 ASN H H 8.01 0.02 1 65 7 7 ASN HA H 4.47 0.02 1 66 7 7 ASN HB2 H 2.50 0.02 2 67 7 7 ASN HB3 H 2.86 0.02 2 68 7 7 ASN HD21 H 6.66 0.02 2 69 7 7 ASN HD22 H 7.34 0.02 2 70 7 7 ASN C C 174.5 0.2 1 71 7 7 ASN CA C 52.3 0.2 1 72 7 7 ASN CB C 38.5 0.2 1 73 7 7 ASN CG C 177.7 0.2 1 74 7 7 ASN N N 117.8 0.2 1 75 7 7 ASN ND2 N 108.6 0.2 1 76 8 8 GLN H H 7.84 0.02 1 77 8 8 GLN HA H 4.73 0.02 1 78 8 8 GLN HB2 H 2.03 0.02 2 79 8 8 GLN HB3 H 2.08 0.02 2 80 8 8 GLN HE21 H 6.73 0.02 2 81 8 8 GLN HE22 H 7.21 0.02 2 82 8 8 GLN HG2 H 2.26 0.02 2 83 8 8 GLN HG3 H 2.28 0.02 2 84 8 8 GLN C C 175.9 0.2 1 85 8 8 GLN CA C 56.5 0.2 1 86 8 8 GLN CB C 31.7 0.2 1 87 8 8 GLN CD C 180.1 0.2 1 88 8 8 GLN CG C 34.3 0.2 1 89 8 8 GLN N N 117.7 0.2 1 90 8 8 GLN NE2 N 111.5 0.2 1 91 9 9 VAL H H 8.88 0.02 1 92 9 9 VAL HA H 4.58 0.02 1 93 9 9 VAL HB H 1.45 0.02 1 94 9 9 VAL HG1 H 0.32 0.02 1 95 9 9 VAL HG2 H 0.15 0.02 1 96 9 9 VAL C C 174.9 0.2 1 97 9 9 VAL CA C 61.1 0.2 1 98 9 9 VAL CB C 34.3 0.2 1 99 9 9 VAL CG1 C 21.9 0.2 1 100 9 9 VAL CG2 C 20.0 0.2 1 101 9 9 VAL N N 126.0 0.2 1 102 10 10 THR H H 8.68 0.02 1 103 10 10 THR HA H 4.74 0.02 1 104 10 10 THR HB H 4.01 0.02 1 105 10 10 THR HG2 H 1.00 0.02 1 106 10 10 THR C C 172.4 0.2 1 107 10 10 THR CA C 62.1 0.2 1 108 10 10 THR CB C 70.6 0.2 1 109 10 10 THR CG2 C 21.3 0.2 1 110 10 10 THR N N 125.1 0.2 1 111 11 11 VAL H H 9.17 0.02 1 112 11 11 VAL HA H 4.68 0.02 1 113 11 11 VAL HB H 1.89 0.02 1 114 11 11 VAL HG1 H 0.41 0.02 1 115 11 11 VAL HG2 H 0.62 0.02 1 116 11 11 VAL C C 174.4 0.2 1 117 11 11 VAL CA C 60.4 0.2 1 118 11 11 VAL CB C 33.0 0.2 1 119 11 11 VAL CG1 C 21.5 0.2 1 120 11 11 VAL CG2 C 20.9 0.2 1 121 11 11 VAL N N 127.6 0.2 1 122 12 12 ASN H H 8.82 0.02 1 123 12 12 ASN HA H 4.97 0.02 1 124 12 12 ASN HB2 H 2.29 0.02 2 125 12 12 ASN HB3 H 3.02 0.02 2 126 12 12 ASN HD21 H 6.98 0.02 2 127 12 12 ASN HD22 H 7.66 0.02 2 128 12 12 ASN C C 172.5 0.2 1 129 12 12 ASN CA C 50.9 0.2 1 130 12 12 ASN CB C 40.8 0.2 1 131 12 12 ASN CG C 176.6 0.2 1 132 12 12 ASN N N 122.4 0.2 1 133 12 12 ASN ND2 N 116.4 0.2 1 134 13 13 TYR H H 8.89 0.02 1 135 13 13 TYR HA H 4.92 0.02 1 136 13 13 TYR HB2 H 2.33 0.02 2 137 13 13 TYR HB3 H 2.65 0.02 2 138 13 13 TYR HD1 H 7.17 0.02 3 139 13 13 TYR HE1 H 6.68 0.02 3 140 13 13 TYR C C 174.3 0.2 1 141 13 13 TYR CA C 57.4 0.2 1 142 13 13 TYR CB C 39.1 0.2 1 143 13 13 TYR CD1 C 134.2 0.2 3 144 13 13 TYR CE1 C 117.8 0.2 3 145 13 13 TYR N N 122.6 0.2 1 146 14 14 LEU H H 9.17 0.02 1 147 14 14 LEU HA H 5.32 0.02 1 148 14 14 LEU HB2 H 1.45 0.02 2 149 14 14 LEU HB3 H 1.81 0.02 2 150 14 14 LEU HD1 H 0.67 0.02 1 151 14 14 LEU HD2 H 0.54 0.02 1 152 14 14 LEU HG H 1.30 0.02 1 153 14 14 LEU C C 176.3 0.2 1 154 14 14 LEU CA C 53.0 0.2 1 155 14 14 LEU CB C 47.3 0.2 1 156 14 14 LEU CD1 C 25.8 0.2 1 157 14 14 LEU CD2 C 22.9 0.2 1 158 14 14 LEU CG C 26.7 0.2 1 159 14 14 LEU N N 123.6 0.2 1 160 15 15 ASP H H 8.34 0.02 1 161 15 15 ASP HA H 5.43 0.02 1 162 15 15 ASP HB2 H 2.63 0.02 2 163 15 15 ASP HB3 H 3.58 0.02 2 164 15 15 ASP C C 178.5 0.2 1 165 15 15 ASP CA C 51.9 0.2 1 166 15 15 ASP CB C 41.2 0.2 1 167 15 15 ASP N N 118.1 0.2 1 168 16 16 GLU H H 8.40 0.02 1 169 16 16 GLU HA H 4.06 0.02 1 170 16 16 GLU HB2 H 2.02 0.02 2 171 16 16 GLU HB3 H 2.23 0.02 2 172 16 16 GLU HG2 H 2.11 0.02 2 173 16 16 GLU HG3 H 2.58 0.02 2 174 16 16 GLU C C 176.5 0.2 1 175 16 16 GLU CA C 58.7 0.2 1 176 16 16 GLU CB C 29.7 0.2 1 177 16 16 GLU CG C 36.9 0.2 1 178 16 16 GLU N N 115.2 0.2 1 179 17 17 ASN H H 8.33 0.02 1 180 17 17 ASN HA H 4.90 0.02 1 181 17 17 ASN HB2 H 2.74 0.02 2 182 17 17 ASN HB3 H 2.98 0.02 2 183 17 17 ASN HD21 H 6.91 0.02 2 184 17 17 ASN HD22 H 7.73 0.02 2 185 17 17 ASN C C 174.9 0.2 1 186 17 17 ASN CA C 52.5 0.2 1 187 17 17 ASN CB C 39.2 0.2 1 188 17 17 ASN CG C 177.9 0.2 1 189 17 17 ASN N N 118.3 0.2 1 190 17 17 ASN ND2 N 114.3 0.2 1 191 18 18 ASN H H 8.40 0.02 1 192 18 18 ASN HA H 4.22 0.02 1 193 18 18 ASN HB2 H 2.90 0.02 2 194 18 18 ASN HB3 H 3.04 0.02 2 195 18 18 ASN HD21 H 6.68 0.02 2 196 18 18 ASN HD22 H 7.45 0.02 2 197 18 18 ASN C C 173.7 0.2 1 198 18 18 ASN CA C 55.3 0.2 1 199 18 18 ASN CB C 37.1 0.2 1 200 18 18 ASN CG C 178.1 0.2 1 201 18 18 ASN N N 114.1 0.2 1 202 18 18 ASN ND2 N 112.6 0.2 1 203 19 19 THR H H 8.31 0.02 1 204 19 19 THR HA H 4.33 0.02 1 205 19 19 THR HB H 4.10 0.02 1 206 19 19 THR HG2 H 1.12 0.02 1 207 19 19 THR C C 174.0 0.2 1 208 19 19 THR CA C 61.9 0.2 1 209 19 19 THR CB C 69.5 0.2 1 210 19 19 THR CG2 C 21.8 0.2 1 211 19 19 THR N N 116.6 0.2 1 212 20 20 SER H H 8.75 0.02 1 213 20 20 SER HA H 4.77 0.02 1 214 20 20 SER HB2 H 3.74 0.02 2 215 20 20 SER HB3 H 3.79 0.02 2 216 20 20 SER C C 176.2 0.2 1 217 20 20 SER CA C 59.6 0.2 1 218 20 20 SER CB C 62.9 0.2 1 219 20 20 SER N N 120.7 0.2 1 220 21 21 ILE H H 8.65 0.02 1 221 21 21 ILE HA H 4.28 0.02 1 222 21 21 ILE HB H 1.44 0.02 1 223 21 21 ILE HD1 H -0.60 0.02 1 224 21 21 ILE HG12 H 0.31 0.02 2 225 21 21 ILE HG13 H 0.36 0.02 2 226 21 21 ILE HG2 H 0.54 0.02 1 227 21 21 ILE C C 174.6 0.2 1 228 21 21 ILE CA C 60.8 0.2 1 229 21 21 ILE CB C 39.3 0.2 1 230 21 21 ILE CD1 C 13.2 0.2 1 231 21 21 ILE CG1 C 24.8 0.2 1 232 21 21 ILE CG2 C 18.0 0.2 1 233 21 21 ILE N N 119.3 0.2 1 234 22 22 ALA H H 7.81 0.02 1 235 22 22 ALA HA H 4.42 0.02 1 236 22 22 ALA HB H 0.90 0.02 1 237 22 22 ALA CA C 50.7 0.2 1 238 22 22 ALA CB C 19.4 0.2 1 239 22 22 ALA N N 122.9 0.2 1 240 23 23 PRO HA H 4.40 0.02 1 241 23 23 PRO HB2 H 1.81 0.02 2 242 23 23 PRO HB3 H 2.40 0.02 2 243 23 23 PRO HD2 H 3.39 0.02 2 244 23 23 PRO HD3 H 3.66 0.02 2 245 23 23 PRO HG2 H 1.90 0.02 2 246 23 23 PRO HG3 H 2.00 0.02 2 247 23 23 PRO C C 176.6 0.2 1 248 23 23 PRO CA C 63.2 0.2 1 249 23 23 PRO CB C 32.0 0.2 1 250 23 23 PRO CD C 50.5 0.2 1 251 23 23 PRO CG C 27.7 0.2 1 252 24 24 SER H H 8.60 0.02 1 253 24 24 SER HA H 4.90 0.02 1 254 24 24 SER HB2 H 3.46 0.02 2 255 24 24 SER HB3 H 3.60 0.02 2 256 24 24 SER C C 172.3 0.2 1 257 24 24 SER CA C 60.2 0.2 1 258 24 24 SER CB C 63.6 0.2 1 259 24 24 SER N N 118.0 0.2 1 260 25 25 LEU H H 8.81 0.02 1 261 25 25 LEU HA H 4.56 0.02 1 262 25 25 LEU HB2 H 1.59 0.02 2 263 25 25 LEU HB3 H 1.64 0.02 2 264 25 25 LEU HD1 H 0.97 0.02 1 265 25 25 LEU HD2 H 0.91 0.02 1 266 25 25 LEU HG H 1.58 0.02 1 267 25 25 LEU C C 174.1 0.2 1 268 25 25 LEU CA C 53.4 0.2 1 269 25 25 LEU CB C 45.7 0.2 1 270 25 25 LEU CD1 C 24.5 0.2 1 271 25 25 LEU CD2 C 25.3 0.2 1 272 25 25 LEU CG C 27.4 0.2 1 273 25 25 LEU N N 123.8 0.2 1 274 26 26 TYR H H 8.32 0.02 1 275 26 26 TYR HA H 5.23 0.02 1 276 26 26 TYR HB2 H 2.74 0.02 2 277 26 26 TYR HB3 H 2.82 0.02 2 278 26 26 TYR HD1 H 7.05 0.02 3 279 26 26 TYR HE1 H 6.72 0.02 3 280 26 26 TYR C C 175.8 0.2 1 281 26 26 TYR CA C 56.2 0.2 1 282 26 26 TYR CB C 39.3 0.2 1 283 26 26 TYR CD1 C 133.8 0.2 3 284 26 26 TYR CE1 C 118.1 0.2 3 285 26 26 TYR N N 121.9 0.2 1 286 27 27 LEU H H 9.38 0.02 1 287 27 27 LEU HA H 4.87 0.02 1 288 27 27 LEU HB2 H 1.59 0.02 2 289 27 27 LEU HB3 H 1.62 0.02 2 290 27 27 LEU HD1 H 0.52 0.02 1 291 27 27 LEU HD2 H 0.88 0.02 1 292 27 27 LEU HG H 1.43 0.02 1 293 27 27 LEU C C 175.9 0.2 1 294 27 27 LEU CA C 53.6 0.2 1 295 27 27 LEU CB C 44.1 0.2 1 296 27 27 LEU CD1 C 25.4 0.2 1 297 27 27 LEU CD2 C 23.4 0.2 1 298 27 27 LEU CG C 27.0 0.2 1 299 27 27 LEU N N 124.8 0.2 1 300 28 28 SER H H 8.45 0.02 1 301 28 28 SER HA H 4.85 0.02 1 302 28 28 SER HB2 H 3.58 0.02 2 303 28 28 SER HB3 H 3.63 0.02 2 304 28 28 SER C C 172.8 0.2 1 305 28 28 SER CA C 57.0 0.2 1 306 28 28 SER CB C 65.7 0.2 1 307 28 28 SER N N 115.7 0.2 1 308 29 29 GLY H H 7.04 0.02 1 309 29 29 GLY HA2 H 2.76 0.02 2 310 29 29 GLY HA3 H 3.66 0.02 2 311 29 29 GLY C C 170.9 0.2 1 312 29 29 GLY CA C 44.9 0.2 1 313 29 29 GLY N N 110.9 0.2 1 314 30 30 LEU H H 7.92 0.02 1 315 30 30 LEU HA H 4.29 0.02 1 316 30 30 LEU HB2 H 1.43 0.02 2 317 30 30 LEU HB3 H 1.49 0.02 2 318 30 30 LEU HD1 H 0.84 0.02 1 319 30 30 LEU HD2 H 0.76 0.02 1 320 30 30 LEU HG H 1.58 0.02 1 321 30 30 LEU C C 176.2 0.2 1 322 30 30 LEU CA C 53.5 0.2 1 323 30 30 LEU CB C 43.1 0.2 1 324 30 30 LEU CD1 C 25.1 0.2 1 325 30 30 LEU CD2 C 22.8 0.2 1 326 30 30 LEU CG C 26.9 0.2 1 327 30 30 LEU N N 119.7 0.2 1 328 31 31 PHE H H 8.30 0.02 1 329 31 31 PHE HA H 3.87 0.02 1 330 31 31 PHE HB2 H 2.77 0.02 2 331 31 31 PHE HB3 H 3.14 0.02 2 332 31 31 PHE HD1 H 7.08 0.02 3 333 31 31 PHE HE1 H 7.36 0.02 3 334 31 31 PHE C C 176.2 0.2 1 335 31 31 PHE CA C 59.4 0.2 1 336 31 31 PHE CB C 39.2 0.2 1 337 31 31 PHE CD1 C 131.5 0.2 3 338 31 31 PHE CE1 C 131.6 0.2 3 339 31 31 PHE N N 119.6 0.2 1 340 32 32 ASN H H 8.21 0.02 1 341 32 32 ASN HA H 3.99 0.02 1 342 32 32 ASN HB2 H 2.37 0.02 2 343 32 32 ASN HB3 H 2.85 0.02 2 344 32 32 ASN HD21 H 6.48 0.02 2 345 32 32 ASN HD22 H 7.33 0.02 2 346 32 32 ASN C C 174.5 0.2 1 347 32 32 ASN CA C 54.6 0.2 1 348 32 32 ASN CB C 37.9 0.2 1 349 32 32 ASN CG C 177.3 0.2 1 350 32 32 ASN N N 120.9 0.2 1 351 32 32 ASN ND2 N 111.0 0.2 1 352 33 33 GLU H H 8.40 0.02 1 353 33 33 GLU HA H 4.39 0.02 1 354 33 33 GLU HB2 H 2.28 0.02 2 355 33 33 GLU HB3 H 2.38 0.02 2 356 33 33 GLU HG2 H 2.46 0.02 2 357 33 33 GLU HG3 H 2.51 0.02 2 358 33 33 GLU C C 174.9 0.2 1 359 33 33 GLU CA C 56.1 0.2 1 360 33 33 GLU CB C 29.5 0.2 1 361 33 33 GLU CG C 33.7 0.2 1 362 33 33 GLU N N 120.6 0.2 1 363 34 34 ALA H H 8.40 0.02 1 364 34 34 ALA HA H 4.79 0.02 1 365 34 34 ALA HB H 1.29 0.02 1 366 34 34 ALA CA C 51.9 0.2 1 367 34 34 ALA CB C 20.3 0.2 1 368 34 34 ALA N N 124.6 0.2 1 369 35 35 TYR HA H 4.81 0.02 1 370 35 35 TYR HB2 H 2.50 0.02 2 371 35 35 TYR HB3 H 2.73 0.02 2 372 35 35 TYR HD1 H 5.66 0.02 3 373 35 35 TYR HE1 H 5.95 0.02 3 374 35 35 TYR CA C 55.4 0.2 1 375 35 35 TYR CB C 40.9 0.2 1 376 35 35 TYR CD1 C 132.9 0.2 3 377 35 35 TYR CE1 C 118.0 0.2 3 378 36 36 ASN HA H 5.02 0.02 1 379 36 36 ASN HB2 H 2.45 0.02 2 380 36 36 ASN HB3 H 2.53 0.02 2 381 36 36 ASN C C 174.0 0.2 1 382 36 36 ASN CA C 51.8 0.2 1 383 36 36 ASN CB C 41.2 0.2 1 384 37 37 VAL H H 8.84 0.02 1 385 37 37 VAL HA H 4.15 0.02 1 386 37 37 VAL HB H 2.04 0.02 1 387 37 37 VAL HG1 H 0.83 0.02 1 388 37 37 VAL HG2 H 0.88 0.02 1 389 37 37 VAL CA C 60.3 0.2 1 390 37 37 VAL CB C 33.3 0.2 1 391 37 37 VAL CG1 C 21.9 0.2 1 392 37 37 VAL CG2 C 22.4 0.2 1 393 37 37 VAL N N 124.7 0.2 1 394 38 38 PRO HA H 4.48 0.02 1 395 38 38 PRO HB2 H 1.84 0.02 2 396 38 38 PRO HB3 H 2.22 0.02 2 397 38 38 PRO HD2 H 3.51 0.02 2 398 38 38 PRO HD3 H 4.09 0.02 2 399 38 38 PRO HG2 H 1.91 0.02 2 400 38 38 PRO HG3 H 2.10 0.02 2 401 38 38 PRO CA C 62.2 0.2 1 402 38 38 PRO CB C 31.8 0.2 1 403 38 38 PRO CD C 51.2 0.2 1 404 38 38 PRO CG C 27.5 0.2 1 405 39 39 MET H H 8.75 0.02 1 406 39 39 MET HA H 4.57 0.02 1 407 39 39 MET HB2 H 1.81 0.02 2 408 39 39 MET HB3 H 2.07 0.02 2 409 39 39 MET HE H 1.90 0.02 1 410 39 39 MET HG2 H 2.43 0.02 2 411 39 39 MET HG3 H 2.62 0.02 2 412 39 39 MET CB C 31.8 0.2 1 413 39 39 MET CE C 18.0 0.2 1 414 39 39 MET CG C 32.1 0.2 1 415 39 39 MET N N 125.4 0.2 1 416 40 40 LYS HA H 4.21 0.02 1 417 40 40 LYS HB2 H 1.25 0.02 2 418 40 40 LYS HB3 H 1.34 0.02 2 419 40 40 LYS HD2 H 0.39 0.02 2 420 40 40 LYS HD3 H 0.89 0.02 2 421 40 40 LYS HE2 H 2.49 0.02 2 422 40 40 LYS HE3 H 2.51 0.02 2 423 40 40 LYS HG2 H 0.90 0.02 2 424 40 40 LYS HG3 H 0.92 0.02 2 425 40 40 LYS C C 176.3 0.2 1 426 40 40 LYS CA C 56.4 0.2 1 427 40 40 LYS CB C 34.3 0.2 1 428 40 40 LYS CD C 28.8 0.2 1 429 40 40 LYS CE C 41.9 0.2 1 430 40 40 LYS CG C 25.1 0.2 1 431 41 41 LYS H H 8.72 0.02 1 432 41 41 LYS HA H 4.50 0.02 1 433 41 41 LYS HB2 H 1.69 0.02 2 434 41 41 LYS HB3 H 1.74 0.02 2 435 41 41 LYS HD2 H 1.68 0.02 2 436 41 41 LYS HD3 H 1.67 0.02 2 437 41 41 LYS HG2 H 1.34 0.02 2 438 41 41 LYS HG3 H 1.47 0.02 2 439 41 41 LYS C C 175.6 0.2 1 440 41 41 LYS CA C 56.1 0.2 1 441 41 41 LYS CB C 32.5 0.2 1 442 41 41 LYS CD C 29.2 0.2 1 443 41 41 LYS CG C 25.0 0.2 1 444 41 41 LYS N N 126.7 0.2 1 445 42 42 ILE H H 9.10 0.02 1 446 42 42 ILE HA H 3.99 0.02 1 447 42 42 ILE HB H 1.00 0.02 1 448 42 42 ILE HD1 H -0.36 0.02 1 449 42 42 ILE HG12 H 0.28 0.02 2 450 42 42 ILE HG13 H 0.85 0.02 2 451 42 42 ILE HG2 H 0.52 0.02 1 452 42 42 ILE C C 175.2 0.2 1 453 42 42 ILE CA C 60.7 0.2 1 454 42 42 ILE CB C 39.5 0.2 1 455 42 42 ILE CD1 C 12.8 0.2 1 456 42 42 ILE CG1 C 27.4 0.2 1 457 42 42 ILE CG2 C 17.3 0.2 1 458 42 42 ILE N N 128.6 0.2 1 459 43 43 LYS H H 8.55 0.02 1 460 43 43 LYS HA H 4.04 0.02 1 461 43 43 LYS HB2 H 1.71 0.02 2 462 43 43 LYS HB3 H 1.80 0.02 2 463 43 43 LYS HD2 H 1.66 0.02 2 464 43 43 LYS HD3 H 1.68 0.02 2 465 43 43 LYS HE2 H 2.96 0.02 2 466 43 43 LYS HE3 H 2.98 0.02 2 467 43 43 LYS HG2 H 1.34 0.02 2 468 43 43 LYS HG3 H 1.48 0.02 2 469 43 43 LYS C C 177.6 0.2 1 470 43 43 LYS CA C 58.7 0.2 1 471 43 43 LYS CB C 32.3 0.2 1 472 43 43 LYS CD C 29.5 0.2 1 473 43 43 LYS CE C 41.9 0.2 1 474 43 43 LYS CG C 24.7 0.2 1 475 43 43 LYS N N 129.2 0.2 1 476 44 44 GLY H H 9.02 0.02 1 477 44 44 GLY HA2 H 3.54 0.02 2 478 44 44 GLY HA3 H 4.19 0.02 2 479 44 44 GLY C C 173.8 0.2 1 480 44 44 GLY CA C 45.0 0.2 1 481 44 44 GLY N N 112.9 0.2 1 482 45 45 TYR H H 8.37 0.02 1 483 45 45 TYR HA H 5.26 0.02 1 484 45 45 TYR HB2 H 2.59 0.02 2 485 45 45 TYR HB3 H 2.97 0.02 2 486 45 45 TYR HD1 H 6.77 0.02 3 487 45 45 TYR HE1 H 6.77 0.02 3 488 45 45 TYR C C 175.4 0.2 1 489 45 45 TYR CA C 57.6 0.2 1 490 45 45 TYR CB C 43.3 0.2 1 491 45 45 TYR CD1 C 133.5 0.2 3 492 45 45 TYR CE1 C 117.4 0.2 3 493 45 45 TYR N N 119.1 0.2 1 494 46 46 THR H H 9.50 0.02 1 495 46 46 THR HA H 4.79 0.02 1 496 46 46 THR HB H 3.96 0.02 1 497 46 46 THR HG2 H 1.20 0.02 1 498 46 46 THR C C 173.0 0.2 1 499 46 46 THR CA C 60.5 0.2 1 500 46 46 THR CB C 71.3 0.2 1 501 46 46 THR CG2 C 21.7 0.2 1 502 46 46 THR N N 116.2 0.2 1 503 47 47 LEU H H 8.64 0.02 1 504 47 47 LEU HA H 3.35 0.02 1 505 47 47 LEU HB2 H 1.35 0.02 2 506 47 47 LEU HB3 H 1.45 0.02 2 507 47 47 LEU HD1 H 0.51 0.02 1 508 47 47 LEU HD2 H 0.49 0.02 1 509 47 47 LEU HG H 1.03 0.02 1 510 47 47 LEU CA C 57.3 0.2 1 511 47 47 LEU CB C 42.3 0.2 1 512 47 47 LEU CD1 C 25.4 0.2 1 513 47 47 LEU CD2 C 25.1 0.2 1 514 47 47 LEU CG C 27.5 0.2 1 515 47 47 LEU N N 129.5 0.2 1 516 48 48 LEU HA H 4.41 0.02 1 517 48 48 LEU HB2 H 1.27 0.02 2 518 48 48 LEU HB3 H 1.50 0.02 2 519 48 48 LEU HD1 H 0.82 0.02 1 520 48 48 LEU HD2 H 0.77 0.02 1 521 48 48 LEU HG H 1.30 0.02 1 522 48 48 LEU CA C 56.2 0.2 1 523 48 48 LEU CB C 44.1 0.2 1 524 48 48 LEU CD1 C 23.5 0.2 1 525 48 48 LEU CD2 C 25.0 0.2 1 526 48 48 LEU CG C 27.0 0.2 1 527 49 49 LYS H H 8.10 0.02 1 528 49 49 LYS HA H 4.29 0.02 1 529 49 49 LYS HB2 H 1.64 0.02 2 530 49 49 LYS HB3 H 1.79 0.02 2 531 49 49 LYS C C 173.8 0.2 1 532 49 49 LYS CA C 55.7 0.2 1 533 49 49 LYS CB C 33.6 0.2 1 534 49 49 LYS N N 115.2 0.2 1 535 50 50 TYR H H 8.19 0.02 1 536 50 50 TYR HA H 4.76 0.02 1 537 50 50 TYR HB2 H 2.90 0.02 2 538 50 50 TYR HB3 H 3.04 0.02 2 539 50 50 TYR HD1 H 6.99 0.02 3 540 50 50 TYR HE1 H 6.71 0.02 3 541 50 50 TYR CA C 55.4 0.2 1 542 50 50 TYR CB C 39.4 0.2 1 543 50 50 TYR CD1 C 133.2 0.2 3 544 50 50 TYR CE1 C 118.1 0.2 3 545 50 50 TYR N N 119.2 0.2 1 546 51 51 ASP HA H 4.62 0.02 1 547 51 51 ASP HB2 H 2.63 0.02 2 548 51 51 ASP HB3 H 2.70 0.02 2 549 51 51 ASP C C 175.2 0.2 1 550 51 51 ASP CA C 54.1 0.2 1 551 51 51 ASP CB C 41.2 0.2 1 552 52 52 SER H H 7.71 0.02 1 553 52 52 SER HA H 4.49 0.02 1 554 52 52 SER HB2 H 3.77 0.02 2 555 52 52 SER HB3 H 3.88 0.02 2 556 52 52 SER C C 173.4 0.2 1 557 52 52 SER CA C 57.7 0.2 1 558 52 52 SER CB C 65.0 0.2 1 559 52 52 SER N N 113.4 0.2 1 560 53 53 GLU H H 8.29 0.02 1 561 53 53 GLU HA H 4.31 0.02 1 562 53 53 GLU HB2 H 1.89 0.02 2 563 53 53 GLU HB3 H 1.94 0.02 2 564 53 53 GLU HG2 H 2.22 0.02 2 565 53 53 GLU HG3 H 2.24 0.02 2 566 53 53 GLU C C 175.6 0.2 1 567 53 53 GLU CA C 56.1 0.2 1 568 53 53 GLU CB C 29.7 0.2 1 569 53 53 GLU CG C 34.5 0.2 1 570 53 53 GLU N N 120.4 0.2 1 571 54 54 ILE H H 8.29 0.02 1 572 54 54 ILE HA H 4.05 0.02 1 573 54 54 ILE HB H 1.67 0.02 1 574 54 54 ILE HD1 H 0.51 0.02 1 575 54 54 ILE HG12 H 0.86 0.02 2 576 54 54 ILE HG13 H 1.37 0.02 2 577 54 54 ILE HG2 H 0.73 0.02 1 578 54 54 ILE CA C 60.9 0.2 1 579 54 54 ILE CB C 38.8 0.2 1 580 54 54 ILE CD1 C 13.4 0.2 1 581 54 54 ILE CG1 C 27.3 0.2 1 582 54 54 ILE CG2 C 17.8 0.2 1 583 54 54 ILE N N 123.3 0.2 1 584 57 57 VAL HA H 4.76 0.02 1 585 57 57 VAL HB H 1.57 0.02 1 586 57 57 VAL HG1 H 0.56 0.02 1 587 57 57 VAL HG2 H 0.54 0.02 1 588 57 57 VAL C C 176.0 0.2 1 589 57 57 VAL CA C 58.0 0.2 1 590 57 57 VAL CB C 36.3 0.2 1 591 57 57 VAL CG1 C 21.5 0.2 1 592 57 57 VAL CG2 C 18.6 0.2 1 593 58 58 PHE H H 8.59 0.02 1 594 58 58 PHE HA H 4.16 0.02 1 595 58 58 PHE HB2 H 2.89 0.02 2 596 58 58 PHE HB3 H 3.28 0.02 2 597 58 58 PHE HD1 H 7.29 0.02 3 598 58 58 PHE HE1 H 7.01 0.02 3 599 58 58 PHE HZ H 6.86 0.02 1 600 58 58 PHE C C 177.2 0.2 1 601 58 58 PHE CA C 60.8 0.2 1 602 58 58 PHE CB C 39.2 0.2 1 603 58 58 PHE CD1 C 132.3 0.2 3 604 58 58 PHE CE1 C 131.1 0.2 3 605 58 58 PHE CZ C 129.7 0.2 1 606 58 58 PHE N N 121.6 0.2 1 607 59 59 THR H H 9.10 0.02 1 608 59 59 THR HA H 4.80 0.02 1 609 59 59 THR HB H 4.78 0.02 1 610 59 59 THR HG2 H 1.16 0.02 1 611 59 59 THR C C 173.9 0.2 1 612 59 59 THR CA C 60.1 0.2 1 613 59 59 THR CB C 70.1 0.2 1 614 59 59 THR CG2 C 21.6 0.2 1 615 59 59 THR N N 115.7 0.2 1 616 60 60 GLU H H 8.78 0.02 1 617 60 60 GLU HA H 4.54 0.02 1 618 60 60 GLU HB2 H 1.92 0.02 2 619 60 60 GLU HB3 H 2.17 0.02 2 620 60 60 GLU HG2 H 2.12 0.02 2 621 60 60 GLU HG3 H 2.15 0.02 2 622 60 60 GLU C C 176.6 0.2 1 623 60 60 GLU CA C 57.2 0.2 1 624 60 60 GLU CB C 29.1 0.2 1 625 60 60 GLU CG C 34.8 0.2 1 626 60 60 GLU N N 118.1 0.2 1 627 61 61 SER H H 8.24 0.02 1 628 61 61 SER HA H 5.01 0.02 1 629 61 61 SER HB2 H 3.70 0.02 2 630 61 61 SER HB3 H 3.89 0.02 2 631 61 61 SER CA C 56.2 0.2 1 632 61 61 SER CB C 63.9 0.2 1 633 61 61 SER N N 115.1 0.2 1 634 62 62 PRO HA H 4.65 0.02 1 635 62 62 PRO HB2 H 1.85 0.02 2 636 62 62 PRO HB3 H 2.38 0.02 2 637 62 62 PRO HD2 H 3.68 0.02 2 638 62 62 PRO HD3 H 3.94 0.02 2 639 62 62 PRO HG2 H 1.96 0.02 2 640 62 62 PRO HG3 H 2.02 0.02 2 641 62 62 PRO C C 177.0 0.2 1 642 62 62 PRO CA C 63.3 0.2 1 643 62 62 PRO CB C 32.3 0.2 1 644 62 62 PRO CD C 50.8 0.2 1 645 62 62 PRO CG C 27.5 0.2 1 646 63 63 GLN H H 8.04 0.02 1 647 63 63 GLN HA H 4.79 0.02 1 648 63 63 GLN HB2 H 1.74 0.02 2 649 63 63 GLN HB3 H 2.02 0.02 2 650 63 63 GLN HE21 H 7.77 0.02 2 651 63 63 GLN HE22 H 8.15 0.02 2 652 63 63 GLN HG2 H 2.32 0.02 2 653 63 63 GLN HG3 H 2.40 0.02 2 654 63 63 GLN C C 175.4 0.2 1 655 63 63 GLN CA C 54.4 0.2 1 656 63 63 GLN CB C 33.7 0.2 1 657 63 63 GLN CG C 33.5 0.2 1 658 63 63 GLN N N 119.0 0.2 1 659 63 63 GLN NE2 N 117.7 0.2 1 660 64 64 THR H H 8.80 0.02 1 661 64 64 THR HA H 4.96 0.02 1 662 64 64 THR HB H 3.82 0.02 1 663 64 64 THR HG2 H 0.95 0.02 1 664 64 64 THR C C 173.1 0.2 1 665 64 64 THR CA C 62.2 0.2 1 666 64 64 THR CB C 70.8 0.2 1 667 64 64 THR CG2 C 22.0 0.2 1 668 64 64 THR N N 119.9 0.2 1 669 65 65 ILE H H 9.37 0.02 1 670 65 65 ILE HA H 4.12 0.02 1 671 65 65 ILE HB H 1.62 0.02 1 672 65 65 ILE HD1 H 0.71 0.02 1 673 65 65 ILE HG12 H 0.99 0.02 2 674 65 65 ILE HG13 H 1.23 0.02 2 675 65 65 ILE HG2 H 0.71 0.02 1 676 65 65 ILE C C 172.9 0.2 1 677 65 65 ILE CA C 60.2 0.2 1 678 65 65 ILE CB C 40.5 0.2 1 679 65 65 ILE CD1 C 14.4 0.2 1 680 65 65 ILE CG1 C 27.3 0.2 1 681 65 65 ILE CG2 C 17.1 0.2 1 682 65 65 ILE N N 130.0 0.2 1 683 66 66 ASN H H 8.67 0.02 1 684 66 66 ASN HA H 5.07 0.02 1 685 66 66 ASN HB2 H 2.16 0.02 2 686 66 66 ASN HB3 H 2.63 0.02 2 687 66 66 ASN HD21 H 6.62 0.02 2 688 66 66 ASN HD22 H 7.62 0.02 2 689 66 66 ASN C C 173.1 0.2 1 690 66 66 ASN CA C 52.1 0.2 1 691 66 66 ASN CB C 40.2 0.2 1 692 66 66 ASN CG C 175.0 0.2 1 693 66 66 ASN N N 125.2 0.2 1 694 66 66 ASN ND2 N 114.2 0.2 1 695 67 67 ILE H H 8.87 0.02 1 696 67 67 ILE HA H 4.05 0.02 1 697 67 67 ILE HB H 1.99 0.02 1 698 67 67 ILE HD1 H 0.56 0.02 1 699 67 67 ILE HG12 H 0.78 0.02 2 700 67 67 ILE HG13 H 1.29 0.02 2 701 67 67 ILE HG2 H 0.69 0.02 1 702 67 67 ILE C C 173.6 0.2 1 703 67 67 ILE CA C 61.4 0.2 1 704 67 67 ILE CB C 37.4 0.2 1 705 67 67 ILE CD1 C 13.2 0.2 1 706 67 67 ILE CG1 C 27.2 0.2 1 707 67 67 ILE CG2 C 18.9 0.2 1 708 67 67 ILE N N 127.0 0.2 1 709 68 68 ILE H H 8.37 0.02 1 710 68 68 ILE HA H 4.77 0.02 1 711 68 68 ILE HB H 1.80 0.02 1 712 68 68 ILE HD1 H 0.65 0.02 1 713 68 68 ILE HG12 H 1.26 0.02 2 714 68 68 ILE HG13 H 1.34 0.02 2 715 68 68 ILE HG2 H 0.81 0.02 1 716 68 68 ILE C C 175.5 0.2 1 717 68 68 ILE CA C 59.2 0.2 1 718 68 68 ILE CB C 37.4 0.2 1 719 68 68 ILE CD1 C 11.4 0.2 1 720 68 68 ILE CG1 C 27.9 0.2 1 721 68 68 ILE CG2 C 18.2 0.2 1 722 68 68 ILE N N 126.4 0.2 1 723 69 69 TYR H H 9.53 0.02 1 724 69 69 TYR HA H 4.92 0.02 1 725 69 69 TYR HB2 H 2.67 0.02 2 726 69 69 TYR HB3 H 2.79 0.02 2 727 69 69 TYR HD1 H 7.05 0.02 3 728 69 69 TYR HE1 H 6.82 0.02 3 729 69 69 TYR HH H 8.88 0.02 1 730 69 69 TYR C C 174.3 0.2 1 731 69 69 TYR CA C 56.8 0.2 1 732 69 69 TYR CB C 41.9 0.2 1 733 69 69 TYR CD1 C 132.8 0.2 3 734 69 69 TYR CE1 C 118.4 0.2 3 735 69 69 TYR N N 127.3 0.2 1 736 70 70 GLN H H 9.21 0.02 1 737 70 70 GLN HA H 4.99 0.02 1 738 70 70 GLN HB2 H 1.94 0.02 2 739 70 70 GLN HB3 H 2.00 0.02 2 740 70 70 GLN HE21 H 6.85 0.02 2 741 70 70 GLN HE22 H 7.55 0.02 2 742 70 70 GLN HG2 H 2.23 0.02 2 743 70 70 GLN HG3 H 2.31 0.02 2 744 70 70 GLN C C 175.7 0.2 1 745 70 70 GLN CA C 53.4 0.2 1 746 70 70 GLN CB C 32.9 0.2 1 747 70 70 GLN CD C 180.4 0.2 1 748 70 70 GLN CG C 34.0 0.2 1 749 70 70 GLN N N 116.9 0.2 1 750 70 70 GLN NE2 N 112.4 0.2 1 751 71 71 LYS H H 9.13 0.02 1 752 71 71 LYS HA H 3.76 0.02 1 753 71 71 LYS HB2 H 1.63 0.02 2 754 71 71 LYS HB3 H 1.69 0.02 2 755 71 71 LYS HD2 H 1.50 0.02 2 756 71 71 LYS HD3 H 1.52 0.02 2 757 71 71 LYS HE2 H 2.89 0.02 2 758 71 71 LYS HE3 H 2.91 0.02 2 759 71 71 LYS HG2 H 1.00 0.02 2 760 71 71 LYS HG3 H 1.21 0.02 2 761 71 71 LYS C C 176.6 0.2 1 762 71 71 LYS CA C 57.5 0.2 1 763 71 71 LYS CB C 32.9 0.2 1 764 71 71 LYS CD C 29.3 0.2 1 765 71 71 LYS CE C 42.0 0.2 1 766 71 71 LYS CG C 25.1 0.2 1 767 71 71 LYS N N 128.3 0.2 1 768 72 72 LYS H H 8.12 0.02 1 769 72 72 LYS HA H 4.10 0.02 1 770 72 72 LYS HB2 H 1.36 0.02 2 771 72 72 LYS HB3 H 1.58 0.02 2 772 72 72 LYS HD2 H 1.52 0.02 2 773 72 72 LYS HD3 H 1.54 0.02 2 774 72 72 LYS HE2 H 2.88 0.02 2 775 72 72 LYS HE3 H 2.91 0.02 2 776 72 72 LYS HG2 H 1.18 0.02 2 777 72 72 LYS HG3 H 1.29 0.02 2 778 72 72 LYS C C 175.7 0.2 1 779 72 72 LYS CA C 56.5 0.2 1 780 72 72 LYS CB C 33.1 0.2 1 781 72 72 LYS CD C 29.3 0.2 1 782 72 72 LYS CE C 42.0 0.2 1 783 72 72 LYS CG C 25.0 0.2 1 784 72 72 LYS N N 126.6 0.2 1 785 73 73 ALA H H 8.40 0.02 1 786 73 73 ALA HA H 4.48 0.02 1 787 73 73 ALA HB H 1.30 0.02 1 788 73 73 ALA CA C 50.5 0.2 1 789 73 73 ALA CB C 18.1 0.2 1 790 73 73 ALA N N 128.2 0.2 1 791 74 74 PRO HA H 4.32 0.02 1 792 74 74 PRO HB2 H 1.83 0.02 2 793 74 74 PRO HB3 H 2.23 0.02 2 794 74 74 PRO HD2 H 3.58 0.02 2 795 74 74 PRO HD3 H 3.72 0.02 2 796 74 74 PRO HG2 H 1.94 0.02 2 797 74 74 PRO HG3 H 1.97 0.02 2 798 74 74 PRO C C 177.0 0.2 1 799 74 74 PRO CA C 63.1 0.2 1 800 74 74 PRO CB C 32.0 0.2 1 801 74 74 PRO CD C 50.6 0.2 1 802 74 74 PRO CG C 27.8 0.2 1 803 75 75 GLU H H 8.51 0.02 1 804 75 75 GLU HA H 4.16 0.02 1 805 75 75 GLU HB2 H 1.90 0.02 2 806 75 75 GLU HB3 H 1.97 0.02 2 807 75 75 GLU HG2 H 2.26 0.02 2 808 75 75 GLU HG3 H 2.29 0.02 2 809 75 75 GLU C C 176.7 0.2 1 810 75 75 GLU CA C 56.6 0.2 1 811 75 75 GLU CB C 29.8 0.2 1 812 75 75 GLU CG C 35.5 0.2 1 813 75 75 GLU N N 121.2 0.2 1 814 76 76 GLN H H 8.41 0.02 1 815 76 76 GLN HA H 4.38 0.02 1 816 76 76 GLN HB2 H 2.25 0.02 2 817 76 76 GLN HB3 H 2.40 0.02 2 818 76 76 GLN HG2 H 2.46 0.02 2 819 76 76 GLN HG3 H 2.50 0.02 2 820 76 76 GLN C C 175.8 0.2 1 821 76 76 GLN CA C 55.7 0.2 1 822 76 76 GLN CB C 29.5 0.2 1 823 76 76 GLN CG C 35.8 0.2 1 824 76 76 GLN N N 121.5 0.2 1 825 77 77 ALA H H 8.32 0.02 1 826 77 77 ALA HA H 4.22 0.02 1 827 77 77 ALA HB H 1.33 0.02 1 828 77 77 ALA CA C 52.7 0.2 1 829 77 77 ALA CB C 19.0 0.2 1 830 77 77 ALA N N 125.1 0.2 1 stop_ save_