data_16316 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of IntB phage-integrase-like protein fragment 90-199 from Erwinia carotova subsp. atroseptica: Northeast Structural Genomics Consortium target EwR217E ; _BMRB_accession_number 16316 _BMRB_flat_file_name bmr16316.str _Entry_type original _Submission_date 2009-05-26 _Accession_date 2009-05-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'structure of fragment representing residues 90-199 of the full length protein (428 amino acids)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Ramelot Theresa A. . 3 Wang Dongyan . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Nair Rajesh . . 7 Rost Burkhard . . 8 Swapna G.V.T. . . 9 Acton Thomas B. . 10 Xiao Rong . . 11 Everett John K. . 12 Montelione Gaetano T. . 13 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" 642 "13C chemical shifts" 505 "15N chemical shifts" 122 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 'NMR structure of IntB phage-integrase-like protein fragment 90-199 from Erwinia carotova subsp. atroseptica' _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. . 2 Montelione Gaetano T. . 3 Kennedy Michael A. . 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 'IntB phage-integrase-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'fragment 90-199' $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 'fragment 90-199' _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'phage integrase-like protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; KSVQEKRNNTRAFKTVAKSW FATKTTWSEDYQRSVWTRLE TYLFPDIGNKDIAELDTGDL LVPIKKIEKLGYLEIAMRVK QYATAIMRYAVQQKMIRFNP AYDLEGAVQKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 SER 3 VAL 4 GLN 5 GLU 6 LYS 7 ARG 8 ASN 9 ASN 10 THR 11 ARG 12 ALA 13 PHE 14 LYS 15 THR 16 VAL 17 ALA 18 LYS 19 SER 20 TRP 21 PHE 22 ALA 23 THR 24 LYS 25 THR 26 THR 27 TRP 28 SER 29 GLU 30 ASP 31 TYR 32 GLN 33 ARG 34 SER 35 VAL 36 TRP 37 THR 38 ARG 39 LEU 40 GLU 41 THR 42 TYR 43 LEU 44 PHE 45 PRO 46 ASP 47 ILE 48 GLY 49 ASN 50 LYS 51 ASP 52 ILE 53 ALA 54 GLU 55 LEU 56 ASP 57 THR 58 GLY 59 ASP 60 LEU 61 LEU 62 VAL 63 PRO 64 ILE 65 LYS 66 LYS 67 ILE 68 GLU 69 LYS 70 LEU 71 GLY 72 TYR 73 LEU 74 GLU 75 ILE 76 ALA 77 MET 78 ARG 79 VAL 80 LYS 81 GLN 82 TYR 83 ALA 84 THR 85 ALA 86 ILE 87 MET 88 ARG 89 TYR 90 ALA 91 VAL 92 GLN 93 GLN 94 LYS 95 MET 96 ILE 97 ARG 98 PHE 99 ASN 100 PRO 101 ALA 102 TYR 103 ASP 104 LEU 105 GLU 106 GLY 107 ALA 108 VAL 109 GLN 110 LYS 111 LEU 112 GLU 113 HIS 114 HIS 115 HIS 116 HIS 117 HIS 118 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KJ9 "Nmr Structure Of Intb Phage-Integrase-Like Protein Fragment 90-199 From Erwinia Carotova Subsp. Atroseptica: Northeast Structur" 100.00 118 100.00 100.00 4.13e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic _Details $entity 'Bacterium carotovorum' 554 Bacteria . Erwinia carotovora 'subsp. atroseptica' intB/ECA2889 'fragment 90-199 of the full length protein (428 a.a.)' 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 K12 pET21-23C 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 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'protein expressed in cells grown on 5% U-13C glucose, 95% unlabeled (natural abundance 13C) glucose' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[5% biosynthetically directed 13C; U-99% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' D2O 100 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ 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_ 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 refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing 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_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_4D_1H-13C-13C-1H_HMQC-NOESY-HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-13C-1H HMQC-NOESY-HMQC' _Sample_label $sample_3 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' 215 . mM pH 6.5 . 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_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '2D 1H-15N HSQC' '4D 1H-13C-13C-1H HMQC-NOESY-HMQC' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'fragment 90-199' _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 LYS C C 176.2 0.2 1 2 1 1 LYS CA C 56.5 0.2 1 3 1 1 LYS CB C 33.2 0.2 1 4 2 2 SER H H 8.53 0.02 1 5 2 2 SER C C 174.7 0.2 1 6 2 2 SER CA C 58.2 0.2 1 7 2 2 SER CB C 63.8 0.2 1 8 2 2 SER N N 118.3 0.2 1 9 3 3 VAL H H 8.16 0.02 1 10 3 3 VAL HA H 4.00 0.02 1 11 3 3 VAL HB H 2.04 0.02 1 12 3 3 VAL HG1 H 0.90 0.02 1 13 3 3 VAL HG2 H 0.91 0.02 1 14 3 3 VAL C C 174.6 0.2 1 15 3 3 VAL CG1 C 21.0 0.2 1 16 3 3 VAL CG2 C 20.8 0.2 1 17 3 3 VAL N N 121.8 0.2 1 18 4 4 GLN H H 8.42 0.02 1 19 4 4 GLN CA C 56.0 0.2 1 20 4 4 GLN CB C 29.5 0.2 1 21 4 4 GLN CG C 33.7 0.2 1 22 4 4 GLN N N 123.6 0.2 1 23 5 5 GLU C C 176.0 0.2 1 24 5 5 GLU CA C 56.9 0.2 1 25 5 5 GLU CB C 29.4 0.2 1 26 6 6 LYS H H 8.40 0.02 1 27 6 6 LYS C C 176.6 0.2 1 28 6 6 LYS CA C 56.5 0.2 1 29 6 6 LYS CB C 33.0 0.2 1 30 6 6 LYS N N 123.1 0.2 1 31 7 7 ARG H H 8.39 0.02 1 32 7 7 ARG C C 176.0 0.2 1 33 7 7 ARG CA C 56.2 0.2 1 34 7 7 ARG CB C 30.9 0.2 1 35 7 7 ARG N N 122.3 0.2 1 36 8 8 ASN H H 8.53 0.02 1 37 8 8 ASN HD21 H 7.66 0.02 2 38 8 8 ASN HD22 H 6.96 0.02 2 39 8 8 ASN C C 175.1 0.2 1 40 8 8 ASN CA C 53.2 0.2 1 41 8 8 ASN CB C 39.0 0.2 1 42 8 8 ASN CG C 176.8 0.2 1 43 8 8 ASN N N 120.0 0.2 1 44 8 8 ASN ND2 N 113.2 0.2 1 45 9 9 ASN H H 8.58 0.02 1 46 9 9 ASN HA H 4.81 0.02 1 47 9 9 ASN HB2 H 2.83 0.02 2 48 9 9 ASN HB3 H 2.86 0.02 2 49 9 9 ASN HD21 H 7.67 0.02 2 50 9 9 ASN HD22 H 6.95 0.02 2 51 9 9 ASN C C 176.4 0.2 1 52 9 9 ASN CA C 53.4 0.2 1 53 9 9 ASN CB C 38.8 0.2 1 54 9 9 ASN CG C 176.9 0.2 1 55 9 9 ASN N N 120.2 0.2 1 56 9 9 ASN ND2 N 112.4 0.2 1 57 10 10 THR H H 8.29 0.02 1 58 10 10 THR HA H 4.19 0.02 1 59 10 10 THR HB H 4.25 0.02 1 60 10 10 THR HG2 H 1.25 0.02 1 61 10 10 THR C C 174.3 0.2 1 62 10 10 THR CA C 63.7 0.2 1 63 10 10 THR CB C 69.4 0.2 1 64 10 10 THR CG2 C 22.0 0.2 1 65 10 10 THR N N 115.7 0.2 1 66 11 11 ARG H H 8.30 0.02 1 67 11 11 ARG HA H 4.39 0.02 1 68 11 11 ARG HB2 H 1.72 0.02 2 69 11 11 ARG HB3 H 2.01 0.02 2 70 11 11 ARG HD2 H 3.16 0.02 2 71 11 11 ARG HD3 H 3.27 0.02 2 72 11 11 ARG HE H 8.11 0.02 1 73 11 11 ARG HG2 H 1.50 0.02 2 74 11 11 ARG HG3 H 1.62 0.02 2 75 11 11 ARG C C 174.6 0.2 1 76 11 11 ARG CA C 55.0 0.2 1 77 11 11 ARG CB C 31.2 0.2 1 78 11 11 ARG CD C 43.7 0.2 1 79 11 11 ARG CG C 27.5 0.2 1 80 11 11 ARG N N 120.7 0.2 1 81 11 11 ARG NE N 116.9 0.2 1 82 12 12 ALA H H 7.61 0.02 1 83 12 12 ALA HA H 4.35 0.02 1 84 12 12 ALA HB H 1.58 0.02 1 85 12 12 ALA C C 179.5 0.2 1 86 12 12 ALA CA C 52.2 0.2 1 87 12 12 ALA CB C 18.3 0.2 1 88 12 12 ALA N N 123.2 0.2 1 89 13 13 PHE H H 9.16 0.02 1 90 13 13 PHE HA H 3.85 0.02 1 91 13 13 PHE HB2 H 3.00 0.02 2 92 13 13 PHE HB3 H 3.48 0.02 2 93 13 13 PHE HD1 H 6.95 0.02 3 94 13 13 PHE HE1 H 7.12 0.02 3 95 13 13 PHE HZ H 6.92 0.02 1 96 13 13 PHE C C 176.7 0.2 1 97 13 13 PHE CA C 63.4 0.2 1 98 13 13 PHE CB C 39.7 0.2 1 99 13 13 PHE CD1 C 131.9 0.2 3 100 13 13 PHE CE1 C 130.4 0.2 3 101 13 13 PHE CZ C 128.7 0.2 1 102 13 13 PHE N N 124.2 0.2 1 103 14 14 LYS H H 9.49 0.02 1 104 14 14 LYS HA H 3.49 0.02 1 105 14 14 LYS HB2 H 0.92 0.02 2 106 14 14 LYS HB3 H 1.01 0.02 2 107 14 14 LYS HD2 H 1.20 0.02 2 108 14 14 LYS HD3 H 1.26 0.02 2 109 14 14 LYS HE2 H 2.72 0.02 2 110 14 14 LYS HE3 H 2.95 0.02 2 111 14 14 LYS HG2 H 0.53 0.02 2 112 14 14 LYS HG3 H 1.01 0.02 2 113 14 14 LYS C C 177.1 0.2 1 114 14 14 LYS CA C 59.5 0.2 1 115 14 14 LYS CB C 31.3 0.2 1 116 14 14 LYS CD C 29.7 0.2 1 117 14 14 LYS CE C 42.0 0.2 1 118 14 14 LYS CG C 24.1 0.2 1 119 14 14 LYS N N 115.1 0.2 1 120 15 15 THR H H 7.25 0.02 1 121 15 15 THR HA H 3.96 0.02 1 122 15 15 THR HB H 4.40 0.02 1 123 15 15 THR HG2 H 1.29 0.02 1 124 15 15 THR C C 176.5 0.2 1 125 15 15 THR CA C 65.7 0.2 1 126 15 15 THR CB C 68.4 0.2 1 127 15 15 THR CG2 C 23.2 0.2 1 128 15 15 THR N N 118.4 0.2 1 129 16 16 VAL H H 7.97 0.02 1 130 16 16 VAL HA H 3.79 0.02 1 131 16 16 VAL HB H 1.86 0.02 1 132 16 16 VAL HG1 H 1.05 0.02 1 133 16 16 VAL HG2 H 0.99 0.02 1 134 16 16 VAL C C 178.1 0.2 1 135 16 16 VAL CA C 66.3 0.2 1 136 16 16 VAL CB C 31.4 0.2 1 137 16 16 VAL CG1 C 21.9 0.2 1 138 16 16 VAL CG2 C 22.7 0.2 1 139 16 16 VAL N N 124.8 0.2 1 140 17 17 ALA H H 8.92 0.02 1 141 17 17 ALA HA H 4.08 0.02 1 142 17 17 ALA HB H 1.54 0.02 1 143 17 17 ALA C C 179.4 0.2 1 144 17 17 ALA CA C 55.6 0.2 1 145 17 17 ALA CB C 19.2 0.2 1 146 17 17 ALA N N 120.5 0.2 1 147 18 18 LYS H H 8.01 0.02 1 148 18 18 LYS HA H 4.17 0.02 1 149 18 18 LYS HB2 H 2.16 0.02 2 150 18 18 LYS HB3 H 2.19 0.02 2 151 18 18 LYS HD2 H 1.52 0.02 2 152 18 18 LYS HD3 H 1.61 0.02 2 153 18 18 LYS HE2 H 2.81 0.02 2 154 18 18 LYS HE3 H 2.85 0.02 2 155 18 18 LYS HG2 H 1.45 0.02 2 156 18 18 LYS HG3 H 1.47 0.02 2 157 18 18 LYS C C 178.6 0.2 1 158 18 18 LYS CA C 60.2 0.2 1 159 18 18 LYS CB C 32.4 0.2 1 160 18 18 LYS CD C 29.1 0.2 1 161 18 18 LYS CE C 41.6 0.2 1 162 18 18 LYS CG C 25.2 0.2 1 163 18 18 LYS N N 119.0 0.2 1 164 19 19 SER H H 7.91 0.02 1 165 19 19 SER HA H 4.17 0.02 1 166 19 19 SER HB2 H 4.16 0.02 2 167 19 19 SER HB3 H 4.19 0.02 2 168 19 19 SER C C 176.3 0.2 1 169 19 19 SER CA C 62.2 0.2 1 170 19 19 SER CB C 62.4 0.2 1 171 19 19 SER N N 117.3 0.2 1 172 20 20 TRP H H 8.50 0.02 1 173 20 20 TRP HA H 2.99 0.02 1 174 20 20 TRP HB2 H 2.56 0.02 2 175 20 20 TRP HB3 H 3.30 0.02 2 176 20 20 TRP HD1 H 6.86 0.02 1 177 20 20 TRP HE1 H 10.12 0.02 1 178 20 20 TRP HE3 H 7.94 0.02 1 179 20 20 TRP HH2 H 7.22 0.02 1 180 20 20 TRP HZ2 H 7.73 0.02 1 181 20 20 TRP HZ3 H 6.98 0.02 1 182 20 20 TRP C C 178.3 0.2 1 183 20 20 TRP CA C 60.7 0.2 1 184 20 20 TRP CB C 27.7 0.2 1 185 20 20 TRP CD1 C 125.9 0.2 1 186 20 20 TRP CE3 C 121.4 0.2 1 187 20 20 TRP CH2 C 123.3 0.2 1 188 20 20 TRP CZ2 C 114.5 0.2 1 189 20 20 TRP CZ3 C 120.2 0.2 1 190 20 20 TRP N N 123.6 0.2 1 191 20 20 TRP NE1 N 130.4 0.2 1 192 21 21 PHE H H 9.08 0.02 1 193 21 21 PHE HA H 2.93 0.02 1 194 21 21 PHE HB2 H 3.12 0.02 2 195 21 21 PHE HB3 H 3.55 0.02 2 196 21 21 PHE HD1 H 7.01 0.02 3 197 21 21 PHE HE1 H 7.36 0.02 3 198 21 21 PHE HZ H 7.54 0.02 1 199 21 21 PHE C C 177.4 0.2 1 200 21 21 PHE CA C 60.7 0.2 1 201 21 21 PHE CB C 40.5 0.2 1 202 21 21 PHE CD1 C 131.4 0.2 3 203 21 21 PHE CE1 C 131.4 0.2 3 204 21 21 PHE CZ C 131.0 0.2 1 205 21 21 PHE N N 123.1 0.2 1 206 22 22 ALA H H 7.68 0.02 1 207 22 22 ALA HA H 3.86 0.02 1 208 22 22 ALA HB H 1.41 0.02 1 209 22 22 ALA C C 178.7 0.2 1 210 22 22 ALA CA C 53.4 0.2 1 211 22 22 ALA CB C 18.1 0.2 1 212 22 22 ALA N N 118.8 0.2 1 213 23 23 THR H H 7.38 0.02 1 214 23 23 THR HA H 4.19 0.02 1 215 23 23 THR HB H 4.22 0.02 1 216 23 23 THR HG1 H 5.48 0.02 1 217 23 23 THR HG2 H 1.35 0.02 1 218 23 23 THR C C 175.8 0.2 1 219 23 23 THR CA C 62.6 0.2 1 220 23 23 THR CB C 70.0 0.2 1 221 23 23 THR CG2 C 21.5 0.2 1 222 23 23 THR N N 106.9 0.2 1 223 24 24 LYS H H 6.81 0.02 1 224 24 24 LYS HA H 3.94 0.02 1 225 24 24 LYS HB2 H -0.48 0.02 2 226 24 24 LYS HB3 H 0.54 0.02 2 227 24 24 LYS HD2 H 0.41 0.02 2 228 24 24 LYS HD3 H 0.66 0.02 2 229 24 24 LYS HE2 H 1.90 0.02 2 230 24 24 LYS HE3 H 2.14 0.02 2 231 24 24 LYS HG2 H -0.75 0.02 2 232 24 24 LYS HG3 H 0.02 0.02 2 233 24 24 LYS C C 177.4 0.2 1 234 24 24 LYS CA C 52.0 0.2 1 235 24 24 LYS CB C 25.7 0.2 1 236 24 24 LYS CD C 26.1 0.2 1 237 24 24 LYS CE C 41.2 0.2 1 238 24 24 LYS CG C 20.3 0.2 1 239 24 24 LYS N N 123.8 0.2 1 240 25 25 THR H H 7.40 0.02 1 241 25 25 THR HA H 3.88 0.02 1 242 25 25 THR HB H 4.27 0.02 1 243 25 25 THR HG2 H 1.05 0.02 1 244 25 25 THR C C 176.1 0.2 1 245 25 25 THR CA C 63.1 0.2 1 246 25 25 THR CB C 68.6 0.2 1 247 25 25 THR CG2 C 21.9 0.2 1 248 25 25 THR N N 110.1 0.2 1 249 26 26 THR H H 7.55 0.02 1 250 26 26 THR HA H 4.37 0.02 1 251 26 26 THR HB H 4.47 0.02 1 252 26 26 THR HG2 H 1.12 0.02 1 253 26 26 THR C C 175.4 0.2 1 254 26 26 THR CA C 61.5 0.2 1 255 26 26 THR CB C 68.8 0.2 1 256 26 26 THR CG2 C 21.7 0.2 1 257 26 26 THR N N 109.3 0.2 1 258 27 27 TRP H H 7.19 0.02 1 259 27 27 TRP HA H 5.02 0.02 1 260 27 27 TRP HB2 H 3.18 0.02 2 261 27 27 TRP HB3 H 3.28 0.02 2 262 27 27 TRP HD1 H 6.99 0.02 1 263 27 27 TRP HE1 H 10.10 0.02 1 264 27 27 TRP HE3 H 6.99 0.02 1 265 27 27 TRP HH2 H 7.24 0.02 1 266 27 27 TRP HZ2 H 7.69 0.02 1 267 27 27 TRP HZ3 H 6.75 0.02 1 268 27 27 TRP C C 176.8 0.2 1 269 27 27 TRP CA C 54.5 0.2 1 270 27 27 TRP CB C 31.4 0.2 1 271 27 27 TRP CD1 C 123.7 0.2 1 272 27 27 TRP CE3 C 120.5 0.2 1 273 27 27 TRP CH2 C 124.9 0.2 1 274 27 27 TRP CZ2 C 114.6 0.2 1 275 27 27 TRP CZ3 C 121.9 0.2 1 276 27 27 TRP N N 123.2 0.2 1 277 27 27 TRP NE1 N 128.0 0.2 1 278 28 28 SER H H 9.07 0.02 1 279 28 28 SER HA H 4.44 0.02 1 280 28 28 SER HB2 H 4.10 0.02 2 281 28 28 SER HB3 H 4.38 0.02 2 282 28 28 SER C C 174.7 0.2 1 283 28 28 SER CA C 57.7 0.2 1 284 28 28 SER CB C 64.5 0.2 1 285 28 28 SER N N 119.9 0.2 1 286 29 29 GLU H H 9.15 0.02 1 287 29 29 GLU HA H 4.04 0.02 1 288 29 29 GLU HB2 H 2.07 0.02 2 289 29 29 GLU HB3 H 2.12 0.02 2 290 29 29 GLU HG2 H 2.28 0.02 2 291 29 29 GLU HG3 H 2.39 0.02 2 292 29 29 GLU C C 178.9 0.2 1 293 29 29 GLU CA C 60.3 0.2 1 294 29 29 GLU CB C 29.3 0.2 1 295 29 29 GLU CG C 36.6 0.2 1 296 29 29 GLU N N 122.8 0.2 1 297 30 30 ASP H H 8.60 0.02 1 298 30 30 ASP HA H 4.38 0.02 1 299 30 30 ASP HB2 H 2.60 0.02 2 300 30 30 ASP HB3 H 2.66 0.02 2 301 30 30 ASP C C 178.3 0.2 1 302 30 30 ASP CA C 57.2 0.2 1 303 30 30 ASP CB C 40.7 0.2 1 304 30 30 ASP N N 117.3 0.2 1 305 31 31 TYR H H 8.04 0.02 1 306 31 31 TYR HA H 4.21 0.02 1 307 31 31 TYR HB2 H 2.78 0.02 2 308 31 31 TYR HB3 H 2.98 0.02 2 309 31 31 TYR HD1 H 6.39 0.02 3 310 31 31 TYR HE1 H 5.71 0.02 3 311 31 31 TYR C C 178.0 0.2 1 312 31 31 TYR CA C 61.4 0.2 1 313 31 31 TYR CB C 38.8 0.2 1 314 31 31 TYR CD1 C 132.5 0.2 3 315 31 31 TYR CE1 C 118.1 0.2 3 316 31 31 TYR N N 123.7 0.2 1 317 32 32 GLN H H 8.97 0.02 1 318 32 32 GLN HA H 3.98 0.02 1 319 32 32 GLN HB2 H 2.41 0.02 2 320 32 32 GLN HB3 H 2.45 0.02 2 321 32 32 GLN HE21 H 7.00 0.02 2 322 32 32 GLN HE22 H 6.65 0.02 2 323 32 32 GLN HG2 H 2.28 0.02 2 324 32 32 GLN HG3 H 2.69 0.02 2 325 32 32 GLN C C 178.0 0.2 1 326 32 32 GLN CA C 60.3 0.2 1 327 32 32 GLN CB C 29.5 0.2 1 328 32 32 GLN CD C 179.0 0.2 1 329 32 32 GLN CG C 35.1 0.2 1 330 32 32 GLN N N 117.5 0.2 1 331 32 32 GLN NE2 N 111.7 0.2 1 332 33 33 ARG H H 8.04 0.02 1 333 33 33 ARG HA H 4.21 0.02 1 334 33 33 ARG HB2 H 1.98 0.02 2 335 33 33 ARG HB3 H 2.02 0.02 2 336 33 33 ARG HD2 H 3.22 0.02 2 337 33 33 ARG HD3 H 3.28 0.02 2 338 33 33 ARG HE H 7.36 0.02 1 339 33 33 ARG HG2 H 1.68 0.02 2 340 33 33 ARG HG3 H 1.85 0.02 2 341 33 33 ARG C C 179.4 0.2 1 342 33 33 ARG CA C 59.7 0.2 1 343 33 33 ARG CB C 30.0 0.2 1 344 33 33 ARG CD C 43.3 0.2 1 345 33 33 ARG CG C 27.7 0.2 1 346 33 33 ARG N N 117.0 0.2 1 347 33 33 ARG NE N 116.4 0.2 1 348 34 34 SER H H 7.82 0.02 1 349 34 34 SER HA H 4.16 0.02 1 350 34 34 SER HB2 H 3.83 0.02 2 351 34 34 SER HB3 H 3.89 0.02 2 352 34 34 SER C C 176.2 0.2 1 353 34 34 SER CA C 61.6 0.2 1 354 34 34 SER CB C 62.9 0.2 1 355 34 34 SER N N 116.8 0.2 1 356 35 35 VAL H H 8.14 0.02 1 357 35 35 VAL HA H 3.19 0.02 1 358 35 35 VAL HB H 2.09 0.02 1 359 35 35 VAL HG1 H 0.51 0.02 1 360 35 35 VAL HG2 H 0.05 0.02 1 361 35 35 VAL C C 177.8 0.2 1 362 35 35 VAL CA C 66.8 0.2 1 363 35 35 VAL CB C 32.2 0.2 1 364 35 35 VAL CG1 C 19.4 0.2 1 365 35 35 VAL CG2 C 21.4 0.2 1 366 35 35 VAL N N 121.6 0.2 1 367 36 36 TRP H H 8.59 0.02 1 368 36 36 TRP HA H 3.78 0.02 1 369 36 36 TRP HB2 H 3.01 0.02 2 370 36 36 TRP HB3 H 3.07 0.02 2 371 36 36 TRP HD1 H 7.04 0.02 1 372 36 36 TRP HE1 H 10.05 0.02 1 373 36 36 TRP HE3 H 6.12 0.02 1 374 36 36 TRP HH2 H 7.06 0.02 1 375 36 36 TRP HZ2 H 7.51 0.02 1 376 36 36 TRP HZ3 H 6.65 0.02 1 377 36 36 TRP C C 178.0 0.2 1 378 36 36 TRP CA C 61.1 0.2 1 379 36 36 TRP CB C 29.0 0.2 1 380 36 36 TRP CD1 C 127.9 0.2 1 381 36 36 TRP CE3 C 120.8 0.2 1 382 36 36 TRP CH2 C 123.6 0.2 1 383 36 36 TRP CZ2 C 114.7 0.2 1 384 36 36 TRP CZ3 C 120.2 0.2 1 385 36 36 TRP N N 118.7 0.2 1 386 36 36 TRP NE1 N 129.4 0.2 1 387 37 37 THR H H 8.38 0.02 1 388 37 37 THR HA H 3.99 0.02 1 389 37 37 THR HB H 4.26 0.02 1 390 37 37 THR HG2 H 1.25 0.02 1 391 37 37 THR C C 178.1 0.2 1 392 37 37 THR CA C 66.4 0.2 1 393 37 37 THR CB C 68.6 0.2 1 394 37 37 THR CG2 C 21.3 0.2 1 395 37 37 THR N N 111.6 0.2 1 396 38 38 ARG H H 8.02 0.02 1 397 38 38 ARG HA H 4.09 0.02 1 398 38 38 ARG HB2 H 1.77 0.02 2 399 38 38 ARG HB3 H 2.26 0.02 2 400 38 38 ARG HD2 H 3.00 0.02 2 401 38 38 ARG HD3 H 3.24 0.02 2 402 38 38 ARG HG2 H 1.77 0.02 2 403 38 38 ARG HG3 H 2.22 0.02 2 404 38 38 ARG C C 178.7 0.2 1 405 38 38 ARG CA C 60.5 0.2 1 406 38 38 ARG CB C 30.2 0.2 1 407 38 38 ARG CD C 44.3 0.2 1 408 38 38 ARG CG C 29.2 0.2 1 409 38 38 ARG N N 123.5 0.2 1 410 39 39 LEU H H 7.98 0.02 1 411 39 39 LEU HA H 3.50 0.02 1 412 39 39 LEU HB2 H -0.15 0.02 2 413 39 39 LEU HB3 H 1.01 0.02 2 414 39 39 LEU HD1 H 0.73 0.02 1 415 39 39 LEU HD2 H 0.75 0.02 1 416 39 39 LEU HG H 1.81 0.02 1 417 39 39 LEU C C 179.2 0.2 1 418 39 39 LEU CA C 58.3 0.2 1 419 39 39 LEU CB C 40.6 0.2 1 420 39 39 LEU CD1 C 26.3 0.2 1 421 39 39 LEU CD2 C 24.0 0.2 1 422 39 39 LEU CG C 26.1 0.2 1 423 39 39 LEU N N 120.0 0.2 1 424 40 40 GLU H H 8.17 0.02 1 425 40 40 GLU HA H 3.53 0.02 1 426 40 40 GLU HB2 H 1.83 0.02 2 427 40 40 GLU HB3 H 1.87 0.02 2 428 40 40 GLU HG2 H 1.83 0.02 2 429 40 40 GLU HG3 H 1.99 0.02 2 430 40 40 GLU C C 178.0 0.2 1 431 40 40 GLU CA C 59.4 0.2 1 432 40 40 GLU CB C 30.2 0.2 1 433 40 40 GLU CG C 36.1 0.2 1 434 40 40 GLU N N 119.2 0.2 1 435 41 41 THR H H 7.95 0.02 1 436 41 41 THR HA H 3.70 0.02 1 437 41 41 THR HB H 3.40 0.02 1 438 41 41 THR HG2 H 0.25 0.02 1 439 41 41 THR C C 175.4 0.2 1 440 41 41 THR CA C 65.8 0.2 1 441 41 41 THR CB C 69.7 0.2 1 442 41 41 THR CG2 C 19.6 0.2 1 443 41 41 THR N N 112.2 0.2 1 444 42 42 TYR H H 7.84 0.02 1 445 42 42 TYR HA H 4.68 0.02 1 446 42 42 TYR HB2 H 2.63 0.02 2 447 42 42 TYR HB3 H 3.14 0.02 2 448 42 42 TYR HD1 H 7.20 0.02 3 449 42 42 TYR HE1 H 6.75 0.02 3 450 42 42 TYR C C 176.4 0.2 1 451 42 42 TYR CA C 59.7 0.2 1 452 42 42 TYR CB C 40.4 0.2 1 453 42 42 TYR CD1 C 133.2 0.2 3 454 42 42 TYR CE1 C 117.8 0.2 3 455 42 42 TYR N N 112.9 0.2 1 456 43 43 LEU H H 7.81 0.02 1 457 43 43 LEU HA H 4.92 0.02 1 458 43 43 LEU HB2 H 1.42 0.02 2 459 43 43 LEU HB3 H 1.53 0.02 2 460 43 43 LEU HD1 H 0.87 0.02 1 461 43 43 LEU HD2 H 0.82 0.02 1 462 43 43 LEU HG H 1.44 0.02 1 463 43 43 LEU C C 175.9 0.2 1 464 43 43 LEU CA C 55.7 0.2 1 465 43 43 LEU CB C 45.4 0.2 1 466 43 43 LEU CD1 C 24.2 0.2 1 467 43 43 LEU CD2 C 25.0 0.2 1 468 43 43 LEU CG C 26.9 0.2 1 469 43 43 LEU N N 118.1 0.2 1 470 44 44 PHE H H 8.29 0.02 1 471 44 44 PHE HA H 4.47 0.02 1 472 44 44 PHE HB2 H 3.41 0.02 2 473 44 44 PHE HB3 H 3.47 0.02 2 474 44 44 PHE HD1 H 7.03 0.02 3 475 44 44 PHE HE1 H 6.78 0.02 3 476 44 44 PHE HZ H 6.58 0.02 1 477 44 44 PHE CA C 57.3 0.2 1 478 44 44 PHE CB C 34.7 0.2 1 479 44 44 PHE CD1 C 128.7 0.2 3 480 44 44 PHE CE1 C 131.3 0.2 3 481 44 44 PHE CZ C 130.5 0.2 1 482 44 44 PHE N N 117.6 0.2 1 483 45 45 PRO HA H 4.31 0.02 1 484 45 45 PRO HB2 H 1.74 0.02 2 485 45 45 PRO HB3 H 2.32 0.02 2 486 45 45 PRO HD2 H 3.10 0.02 2 487 45 45 PRO HD3 H 3.84 0.02 2 488 45 45 PRO HG2 H 1.89 0.02 2 489 45 45 PRO HG3 H 2.01 0.02 2 490 45 45 PRO C C 177.5 0.2 1 491 45 45 PRO CA C 67.3 0.2 1 492 45 45 PRO CB C 30.6 0.2 1 493 45 45 PRO CD C 51.3 0.2 1 494 45 45 PRO CG C 29.0 0.2 1 495 46 46 ASP H H 7.37 0.02 1 496 46 46 ASP HA H 4.79 0.02 1 497 46 46 ASP HB2 H 2.39 0.02 2 498 46 46 ASP HB3 H 2.70 0.02 2 499 46 46 ASP C C 178.0 0.2 1 500 46 46 ASP CA C 56.7 0.2 1 501 46 46 ASP CB C 43.1 0.2 1 502 46 46 ASP N N 112.2 0.2 1 503 47 47 ILE H H 7.28 0.02 1 504 47 47 ILE HA H 4.74 0.02 1 505 47 47 ILE HB H 1.98 0.02 1 506 47 47 ILE HD1 H -0.11 0.02 1 507 47 47 ILE HG12 H 0.53 0.02 2 508 47 47 ILE HG13 H 0.84 0.02 2 509 47 47 ILE HG2 H 0.62 0.02 1 510 47 47 ILE C C 177.0 0.2 1 511 47 47 ILE CA C 60.8 0.2 1 512 47 47 ILE CB C 40.9 0.2 1 513 47 47 ILE CD1 C 13.8 0.2 1 514 47 47 ILE CG1 C 26.1 0.2 1 515 47 47 ILE CG2 C 18.0 0.2 1 516 47 47 ILE N N 107.1 0.2 1 517 48 48 GLY H H 9.25 0.02 1 518 48 48 GLY HA2 H 3.68 0.02 2 519 48 48 GLY HA3 H 4.05 0.02 2 520 48 48 GLY C C 173.4 0.2 1 521 48 48 GLY CA C 48.1 0.2 1 522 48 48 GLY N N 109.8 0.2 1 523 49 49 ASN H H 8.47 0.02 1 524 49 49 ASN HA H 4.90 0.02 1 525 49 49 ASN HB2 H 2.70 0.02 2 526 49 49 ASN HB3 H 2.92 0.02 2 527 49 49 ASN HD21 H 7.55 0.02 2 528 49 49 ASN HD22 H 6.93 0.02 2 529 49 49 ASN C C 175.7 0.2 1 530 49 49 ASN CA C 52.7 0.2 1 531 49 49 ASN CB C 38.7 0.2 1 532 49 49 ASN CG C 177.2 0.2 1 533 49 49 ASN N N 113.9 0.2 1 534 49 49 ASN ND2 N 113.0 0.2 1 535 50 50 LYS H H 7.57 0.02 1 536 50 50 LYS HA H 4.19 0.02 1 537 50 50 LYS HB2 H 1.68 0.02 2 538 50 50 LYS HB3 H 1.88 0.02 2 539 50 50 LYS HD2 H 1.58 0.02 2 540 50 50 LYS HD3 H 1.62 0.02 2 541 50 50 LYS HE2 H 2.97 0.02 2 542 50 50 LYS HE3 H 3.00 0.02 2 543 50 50 LYS HG2 H 1.42 0.02 2 544 50 50 LYS HG3 H 1.46 0.02 2 545 50 50 LYS C C 175.6 0.2 1 546 50 50 LYS CA C 56.0 0.2 1 547 50 50 LYS CB C 33.0 0.2 1 548 50 50 LYS CD C 29.0 0.2 1 549 50 50 LYS CE C 42.0 0.2 1 550 50 50 LYS CG C 25.7 0.2 1 551 50 50 LYS N N 121.7 0.2 1 552 51 51 ASP H H 8.77 0.02 1 553 51 51 ASP HA H 4.29 0.02 1 554 51 51 ASP HB2 H 2.57 0.02 2 555 51 51 ASP HB3 H 2.61 0.02 2 556 51 51 ASP C C 178.6 0.2 1 557 51 51 ASP CA C 54.6 0.2 1 558 51 51 ASP CB C 42.6 0.2 1 559 51 51 ASP N N 124.0 0.2 1 560 52 52 ILE H H 8.87 0.02 1 561 52 52 ILE HA H 4.13 0.02 1 562 52 52 ILE HB H 1.90 0.02 1 563 52 52 ILE HD1 H 1.03 0.02 1 564 52 52 ILE HG12 H 1.43 0.02 2 565 52 52 ILE HG13 H 1.65 0.02 2 566 52 52 ILE HG2 H 1.09 0.02 1 567 52 52 ILE C C 175.1 0.2 1 568 52 52 ILE CA C 63.0 0.2 1 569 52 52 ILE CB C 39.6 0.2 1 570 52 52 ILE CD1 C 16.5 0.2 1 571 52 52 ILE CG1 C 29.1 0.2 1 572 52 52 ILE CG2 C 18.5 0.2 1 573 52 52 ILE N N 127.1 0.2 1 574 53 53 ALA H H 8.74 0.02 1 575 53 53 ALA HA H 4.32 0.02 1 576 53 53 ALA HB H 1.49 0.02 1 577 53 53 ALA C C 178.1 0.2 1 578 53 53 ALA CA C 53.1 0.2 1 579 53 53 ALA CB C 19.3 0.2 1 580 53 53 ALA N N 121.5 0.2 1 581 54 54 GLU H H 8.06 0.02 1 582 54 54 GLU HA H 4.48 0.02 1 583 54 54 GLU HB2 H 2.04 0.02 2 584 54 54 GLU HB3 H 2.25 0.02 2 585 54 54 GLU HG2 H 2.22 0.02 2 586 54 54 GLU HG3 H 2.35 0.02 2 587 54 54 GLU C C 176.0 0.2 1 588 54 54 GLU CA C 55.3 0.2 1 589 54 54 GLU CB C 30.5 0.2 1 590 54 54 GLU CG C 36.4 0.2 1 591 54 54 GLU N N 116.6 0.2 1 592 55 55 LEU H H 6.84 0.02 1 593 55 55 LEU HA H 4.57 0.02 1 594 55 55 LEU HB2 H 1.28 0.02 2 595 55 55 LEU HB3 H 1.76 0.02 2 596 55 55 LEU HD1 H 0.88 0.02 1 597 55 55 LEU HD2 H 0.76 0.02 1 598 55 55 LEU HG H 1.78 0.02 1 599 55 55 LEU C C 175.7 0.2 1 600 55 55 LEU CA C 54.7 0.2 1 601 55 55 LEU CB C 44.0 0.2 1 602 55 55 LEU CD1 C 27.5 0.2 1 603 55 55 LEU CD2 C 24.9 0.2 1 604 55 55 LEU CG C 26.4 0.2 1 605 55 55 LEU N N 119.8 0.2 1 606 56 56 ASP H H 9.30 0.02 1 607 56 56 ASP HA H 4.93 0.02 1 608 56 56 ASP HB2 H 2.76 0.02 2 609 56 56 ASP HB3 H 2.97 0.02 2 610 56 56 ASP C C 176.7 0.2 1 611 56 56 ASP CA C 51.6 0.2 1 612 56 56 ASP CB C 43.5 0.2 1 613 56 56 ASP N N 124.4 0.2 1 614 57 57 THR H H 8.66 0.02 1 615 57 57 THR HA H 3.68 0.02 1 616 57 57 THR HB H 3.97 0.02 1 617 57 57 THR HG2 H 1.15 0.02 1 618 57 57 THR C C 176.6 0.2 1 619 57 57 THR CA C 67.2 0.2 1 620 57 57 THR CB C 68.8 0.2 1 621 57 57 THR CG2 C 22.4 0.2 1 622 57 57 THR N N 115.1 0.2 1 623 58 58 GLY H H 8.49 0.02 1 624 58 58 GLY HA2 H 3.70 0.02 2 625 58 58 GLY HA3 H 3.88 0.02 2 626 58 58 GLY C C 176.2 0.2 1 627 58 58 GLY CA C 47.2 0.2 1 628 58 58 GLY N N 107.9 0.2 1 629 59 59 ASP H H 7.79 0.02 1 630 59 59 ASP HA H 4.40 0.02 1 631 59 59 ASP HB2 H 2.49 0.02 2 632 59 59 ASP HB3 H 2.88 0.02 2 633 59 59 ASP C C 176.9 0.2 1 634 59 59 ASP CA C 56.9 0.2 1 635 59 59 ASP CB C 42.4 0.2 1 636 59 59 ASP N N 119.4 0.2 1 637 60 60 LEU H H 7.32 0.02 1 638 60 60 LEU HA H 3.87 0.02 1 639 60 60 LEU HB2 H 1.32 0.02 2 640 60 60 LEU HB3 H 1.87 0.02 2 641 60 60 LEU HD1 H 0.77 0.02 1 642 60 60 LEU HD2 H 0.64 0.02 1 643 60 60 LEU HG H 1.61 0.02 1 644 60 60 LEU C C 178.6 0.2 1 645 60 60 LEU CA C 56.9 0.2 1 646 60 60 LEU CB C 42.5 0.2 1 647 60 60 LEU CD1 C 25.7 0.2 1 648 60 60 LEU CD2 C 24.0 0.2 1 649 60 60 LEU CG C 27.5 0.2 1 650 60 60 LEU N N 116.2 0.2 1 651 61 61 LEU H H 7.74 0.02 1 652 61 61 LEU HA H 4.00 0.02 1 653 61 61 LEU HB2 H 1.52 0.02 2 654 61 61 LEU HB3 H 1.72 0.02 2 655 61 61 LEU HD1 H 0.82 0.02 1 656 61 61 LEU HD2 H 0.79 0.02 1 657 61 61 LEU HG H 1.69 0.02 1 658 61 61 LEU C C 178.3 0.2 1 659 61 61 LEU CA C 56.9 0.2 1 660 61 61 LEU CB C 42.4 0.2 1 661 61 61 LEU CD1 C 24.9 0.2 1 662 61 61 LEU CD2 C 23.4 0.2 1 663 61 61 LEU CG C 26.7 0.2 1 664 61 61 LEU N N 115.0 0.2 1 665 62 62 VAL H H 7.38 0.02 1 666 62 62 VAL HA H 3.71 0.02 1 667 62 62 VAL HB H 2.26 0.02 1 668 62 62 VAL HG1 H 1.14 0.02 1 669 62 62 VAL HG2 H 0.91 0.02 1 670 62 62 VAL CA C 68.8 0.2 1 671 62 62 VAL CB C 29.4 0.2 1 672 62 62 VAL CG1 C 23.1 0.2 1 673 62 62 VAL CG2 C 20.8 0.2 1 674 62 62 VAL N N 117.9 0.2 1 675 63 63 PRO HA H 4.39 0.02 1 676 63 63 PRO HB2 H 1.95 0.02 2 677 63 63 PRO HB3 H 2.69 0.02 2 678 63 63 PRO HD2 H 3.29 0.02 2 679 63 63 PRO HD3 H 4.17 0.02 2 680 63 63 PRO HG2 H 1.93 0.02 2 681 63 63 PRO HG3 H 2.20 0.02 2 682 63 63 PRO C C 179.3 0.2 1 683 63 63 PRO CA C 65.2 0.2 1 684 63 63 PRO CB C 30.9 0.2 1 685 63 63 PRO CD C 50.0 0.2 1 686 63 63 PRO CG C 27.8 0.2 1 687 64 64 ILE H H 6.80 0.02 1 688 64 64 ILE HA H 3.57 0.02 1 689 64 64 ILE HB H 1.99 0.02 1 690 64 64 ILE HD1 H 0.68 0.02 1 691 64 64 ILE HG12 H 1.29 0.02 2 692 64 64 ILE HG13 H 1.53 0.02 2 693 64 64 ILE HG2 H 0.85 0.02 1 694 64 64 ILE C C 177.9 0.2 1 695 64 64 ILE CA C 64.6 0.2 1 696 64 64 ILE CB C 37.1 0.2 1 697 64 64 ILE CD1 C 12.1 0.2 1 698 64 64 ILE CG1 C 29.4 0.2 1 699 64 64 ILE CG2 C 18.0 0.2 1 700 64 64 ILE N N 117.7 0.2 1 701 65 65 LYS H H 8.66 0.02 1 702 65 65 LYS HA H 4.03 0.02 1 703 65 65 LYS HB2 H 1.81 0.02 2 704 65 65 LYS HB3 H 1.95 0.02 2 705 65 65 LYS HD2 H 1.58 0.02 2 706 65 65 LYS HD3 H 1.62 0.02 2 707 65 65 LYS HE2 H 2.83 0.02 2 708 65 65 LYS HE3 H 2.92 0.02 2 709 65 65 LYS HG2 H 1.45 0.02 2 710 65 65 LYS HG3 H 1.54 0.02 2 711 65 65 LYS C C 179.6 0.2 1 712 65 65 LYS CA C 58.7 0.2 1 713 65 65 LYS CB C 31.4 0.2 1 714 65 65 LYS CD C 28.2 0.2 1 715 65 65 LYS CG C 25.1 0.2 1 716 65 65 LYS N N 120.3 0.2 1 717 66 66 LYS H H 7.45 0.02 1 718 66 66 LYS HA H 3.95 0.02 1 719 66 66 LYS HB2 H 1.88 0.02 2 720 66 66 LYS HB3 H 2.06 0.02 2 721 66 66 LYS HD2 H 1.72 0.02 2 722 66 66 LYS HD3 H 1.76 0.02 2 723 66 66 LYS HE2 H 2.83 0.02 2 724 66 66 LYS HE3 H 2.93 0.02 2 725 66 66 LYS HG2 H 1.40 0.02 2 726 66 66 LYS HG3 H 1.70 0.02 2 727 66 66 LYS C C 179.0 0.2 1 728 66 66 LYS CA C 60.3 0.2 1 729 66 66 LYS CB C 32.6 0.2 1 730 66 66 LYS CD C 29.9 0.2 1 731 66 66 LYS CG C 26.0 0.2 1 732 66 66 LYS N N 118.0 0.2 1 733 67 67 ILE H H 7.41 0.02 1 734 67 67 ILE HA H 3.56 0.02 1 735 67 67 ILE HB H 1.86 0.02 1 736 67 67 ILE HD1 H 0.63 0.02 1 737 67 67 ILE HG12 H 0.64 0.02 2 738 67 67 ILE HG13 H 2.16 0.02 2 739 67 67 ILE HG2 H 0.75 0.02 1 740 67 67 ILE C C 178.8 0.2 1 741 67 67 ILE CA C 65.1 0.2 1 742 67 67 ILE CB C 39.1 0.2 1 743 67 67 ILE CD1 C 15.8 0.2 1 744 67 67 ILE CG1 C 26.8 0.2 1 745 67 67 ILE CG2 C 19.6 0.2 1 746 67 67 ILE N N 118.4 0.2 1 747 68 68 GLU H H 7.73 0.02 1 748 68 68 GLU HA H 3.52 0.02 1 749 68 68 GLU HB2 H 1.91 0.02 2 750 68 68 GLU HB3 H 2.13 0.02 2 751 68 68 GLU HG2 H 1.83 0.02 2 752 68 68 GLU HG3 H 2.34 0.02 2 753 68 68 GLU C C 180.6 0.2 1 754 68 68 GLU CA C 60.0 0.2 1 755 68 68 GLU CB C 29.4 0.2 1 756 68 68 GLU CG C 37.2 0.2 1 757 68 68 GLU N N 118.7 0.2 1 758 69 69 LYS H H 8.18 0.02 1 759 69 69 LYS HA H 3.99 0.02 1 760 69 69 LYS HB2 H 1.87 0.02 2 761 69 69 LYS HB3 H 1.90 0.02 2 762 69 69 LYS HD2 H 1.62 0.02 2 763 69 69 LYS HD3 H 1.64 0.02 2 764 69 69 LYS HE2 H 2.90 0.02 2 765 69 69 LYS HE3 H 2.95 0.02 2 766 69 69 LYS HG2 H 1.45 0.02 2 767 69 69 LYS HG3 H 1.50 0.02 2 768 69 69 LYS C C 178.4 0.2 1 769 69 69 LYS CA C 58.7 0.2 1 770 69 69 LYS CB C 32.1 0.2 1 771 69 69 LYS CD C 28.9 0.2 1 772 69 69 LYS CE C 42.1 0.2 1 773 69 69 LYS CG C 25.0 0.2 1 774 69 69 LYS N N 120.8 0.2 1 775 70 70 LEU H H 7.18 0.02 1 776 70 70 LEU HA H 4.04 0.02 1 777 70 70 LEU HB2 H 1.02 0.02 2 778 70 70 LEU HB3 H 1.67 0.02 2 779 70 70 LEU HD1 H 0.99 0.02 1 780 70 70 LEU HD2 H 0.86 0.02 1 781 70 70 LEU HG H 1.81 0.02 1 782 70 70 LEU C C 177.0 0.2 1 783 70 70 LEU CA C 55.8 0.2 1 784 70 70 LEU CB C 42.4 0.2 1 785 70 70 LEU CD1 C 25.8 0.2 1 786 70 70 LEU CD2 C 22.5 0.2 1 787 70 70 LEU CG C 26.6 0.2 1 788 70 70 LEU N N 117.9 0.2 1 789 71 71 GLY H H 7.70 0.02 1 790 71 71 GLY HA2 H 3.58 0.02 2 791 71 71 GLY HA3 H 4.17 0.02 2 792 71 71 GLY C C 174.9 0.2 1 793 71 71 GLY CA C 44.3 0.2 1 794 71 71 GLY N N 103.9 0.2 1 795 72 72 TYR H H 6.88 0.02 1 796 72 72 TYR HA H 5.15 0.02 1 797 72 72 TYR HB2 H 2.82 0.02 2 798 72 72 TYR HB3 H 3.11 0.02 2 799 72 72 TYR HD1 H 6.88 0.02 3 800 72 72 TYR HE1 H 6.87 0.02 3 801 72 72 TYR C C 176.0 0.2 1 802 72 72 TYR CA C 53.5 0.2 1 803 72 72 TYR CB C 35.4 0.2 1 804 72 72 TYR CD1 C 132.0 0.2 3 805 72 72 TYR CE1 C 118.5 0.2 3 806 72 72 TYR N N 121.8 0.2 1 807 73 73 LEU H H 7.76 0.02 1 808 73 73 LEU HA H 3.78 0.02 1 809 73 73 LEU HB2 H 1.54 0.02 2 810 73 73 LEU HB3 H 1.80 0.02 2 811 73 73 LEU HD1 H 0.92 0.02 1 812 73 73 LEU HD2 H 0.81 0.02 1 813 73 73 LEU HG H 1.63 0.02 1 814 73 73 LEU C C 179.3 0.2 1 815 73 73 LEU CA C 58.9 0.2 1 816 73 73 LEU CB C 40.7 0.2 1 817 73 73 LEU CD1 C 24.6 0.2 1 818 73 73 LEU CD2 C 22.6 0.2 1 819 73 73 LEU CG C 27.3 0.2 1 820 73 73 LEU N N 121.6 0.2 1 821 74 74 GLU H H 8.57 0.02 1 822 74 74 GLU HA H 4.06 0.02 1 823 74 74 GLU HB2 H 2.07 0.02 2 824 74 74 GLU HB3 H 2.09 0.02 2 825 74 74 GLU HG2 H 2.20 0.02 2 826 74 74 GLU HG3 H 2.25 0.02 2 827 74 74 GLU C C 178.8 0.2 1 828 74 74 GLU CA C 59.6 0.2 1 829 74 74 GLU CB C 28.6 0.2 1 830 74 74 GLU CG C 36.2 0.2 1 831 74 74 GLU N N 120.2 0.2 1 832 75 75 ILE H H 7.53 0.02 1 833 75 75 ILE HA H 3.37 0.02 1 834 75 75 ILE HB H 1.63 0.02 1 835 75 75 ILE HD1 H 0.65 0.02 1 836 75 75 ILE HG12 H 0.84 0.02 2 837 75 75 ILE HG13 H 1.62 0.02 2 838 75 75 ILE HG2 H 0.46 0.02 1 839 75 75 ILE C C 177.5 0.2 1 840 75 75 ILE CA C 65.4 0.2 1 841 75 75 ILE CB C 36.8 0.2 1 842 75 75 ILE CD1 C 12.3 0.2 1 843 75 75 ILE CG1 C 29.1 0.2 1 844 75 75 ILE CG2 C 18.0 0.2 1 845 75 75 ILE N N 118.9 0.2 1 846 76 76 ALA H H 8.26 0.02 1 847 76 76 ALA HA H 3.71 0.02 1 848 76 76 ALA HB H 1.35 0.02 1 849 76 76 ALA C C 178.5 0.2 1 850 76 76 ALA CA C 56.0 0.2 1 851 76 76 ALA CB C 18.4 0.2 1 852 76 76 ALA N N 121.5 0.2 1 853 77 77 MET H H 7.68 0.02 1 854 77 77 MET HA H 3.98 0.02 1 855 77 77 MET HB2 H 2.13 0.02 2 856 77 77 MET HB3 H 2.20 0.02 2 857 77 77 MET HE H 2.00 0.02 1 858 77 77 MET HG2 H 2.49 0.02 2 859 77 77 MET HG3 H 2.67 0.02 2 860 77 77 MET C C 178.9 0.2 1 861 77 77 MET CA C 58.6 0.2 1 862 77 77 MET CB C 32.1 0.2 1 863 77 77 MET CE C 17.1 0.2 1 864 77 77 MET CG C 31.9 0.2 1 865 77 77 MET N N 115.9 0.2 1 866 78 78 ARG H H 7.90 0.02 1 867 78 78 ARG HA H 3.79 0.02 1 868 78 78 ARG HB2 H 1.62 0.02 2 869 78 78 ARG HB3 H 1.81 0.02 2 870 78 78 ARG HD2 H 3.00 0.02 2 871 78 78 ARG HD3 H 3.13 0.02 2 872 78 78 ARG HG2 H 1.68 0.02 2 873 78 78 ARG HG3 H 1.82 0.02 2 874 78 78 ARG C C 177.1 0.2 1 875 78 78 ARG CA C 57.9 0.2 1 876 78 78 ARG CB C 29.3 0.2 1 877 78 78 ARG CD C 42.8 0.2 1 878 78 78 ARG CG C 26.6 0.2 1 879 78 78 ARG N N 119.1 0.2 1 880 79 79 VAL H H 8.75 0.02 1 881 79 79 VAL HA H 3.41 0.02 1 882 79 79 VAL HB H 1.92 0.02 1 883 79 79 VAL HG1 H 0.79 0.02 1 884 79 79 VAL HG2 H 0.92 0.02 1 885 79 79 VAL C C 177.6 0.2 1 886 79 79 VAL CA C 66.8 0.2 1 887 79 79 VAL CB C 30.7 0.2 1 888 79 79 VAL CG1 C 22.8 0.2 1 889 79 79 VAL CG2 C 24.4 0.2 1 890 79 79 VAL N N 117.1 0.2 1 891 80 80 LYS H H 8.13 0.02 1 892 80 80 LYS HA H 3.75 0.02 1 893 80 80 LYS HB2 H 1.89 0.02 2 894 80 80 LYS HB3 H 1.95 0.02 2 895 80 80 LYS HD2 H 1.62 0.02 2 896 80 80 LYS HD3 H 1.64 0.02 2 897 80 80 LYS HE2 H 2.78 0.02 2 898 80 80 LYS HE3 H 2.83 0.02 2 899 80 80 LYS HG2 H 1.33 0.02 2 900 80 80 LYS HG3 H 1.40 0.02 2 901 80 80 LYS C C 178.7 0.2 1 902 80 80 LYS CA C 60.7 0.2 1 903 80 80 LYS CB C 32.2 0.2 1 904 80 80 LYS CD C 29.5 0.2 1 905 80 80 LYS CG C 25.4 0.2 1 906 80 80 LYS N N 120.5 0.2 1 907 81 81 GLN H H 7.63 0.02 1 908 81 81 GLN HA H 4.06 0.02 1 909 81 81 GLN HB2 H 2.11 0.02 2 910 81 81 GLN HB3 H 2.31 0.02 2 911 81 81 GLN HE21 H 7.60 0.02 2 912 81 81 GLN HE22 H 6.87 0.02 2 913 81 81 GLN HG2 H 2.38 0.02 2 914 81 81 GLN HG3 H 2.63 0.02 2 915 81 81 GLN C C 180.0 0.2 1 916 81 81 GLN CA C 59.3 0.2 1 917 81 81 GLN CB C 27.5 0.2 1 918 81 81 GLN CD C 180.0 0.2 1 919 81 81 GLN CG C 33.9 0.2 1 920 81 81 GLN N N 120.5 0.2 1 921 81 81 GLN NE2 N 111.5 0.2 1 922 82 82 TYR H H 8.53 0.02 1 923 82 82 TYR HA H 4.57 0.02 1 924 82 82 TYR HB2 H 2.98 0.02 2 925 82 82 TYR HB3 H 3.26 0.02 2 926 82 82 TYR HD1 H 7.14 0.02 3 927 82 82 TYR HE1 H 6.73 0.02 3 928 82 82 TYR C C 177.6 0.2 1 929 82 82 TYR CA C 57.9 0.2 1 930 82 82 TYR CB C 37.4 0.2 1 931 82 82 TYR CD1 C 132.2 0.2 3 932 82 82 TYR CE1 C 118.3 0.2 3 933 82 82 TYR N N 120.5 0.2 1 934 83 83 ALA H H 8.85 0.02 1 935 83 83 ALA HA H 3.89 0.02 1 936 83 83 ALA HB H 1.43 0.02 1 937 83 83 ALA C C 179.0 0.2 1 938 83 83 ALA CA C 56.0 0.2 1 939 83 83 ALA CB C 17.6 0.2 1 940 83 83 ALA N N 119.3 0.2 1 941 84 84 THR H H 8.18 0.02 1 942 84 84 THR HA H 3.68 0.02 1 943 84 84 THR HB H 4.27 0.02 1 944 84 84 THR HG2 H 1.27 0.02 1 945 84 84 THR C C 176.0 0.2 1 946 84 84 THR CA C 66.8 0.2 1 947 84 84 THR CB C 68.7 0.2 1 948 84 84 THR CG2 C 21.7 0.2 1 949 84 84 THR N N 112.0 0.2 1 950 85 85 ALA H H 7.95 0.02 1 951 85 85 ALA HA H 4.04 0.02 1 952 85 85 ALA HB H 1.64 0.02 1 953 85 85 ALA C C 180.5 0.2 1 954 85 85 ALA CA C 55.3 0.2 1 955 85 85 ALA CB C 18.3 0.2 1 956 85 85 ALA N N 125.2 0.2 1 957 86 86 ILE H H 8.04 0.02 1 958 86 86 ILE HA H 2.84 0.02 1 959 86 86 ILE HB H 1.48 0.02 1 960 86 86 ILE HD1 H 0.49 0.02 1 961 86 86 ILE HG12 H 0.08 0.02 2 962 86 86 ILE HG13 H 0.40 0.02 2 963 86 86 ILE HG2 H 0.28 0.02 1 964 86 86 ILE C C 177.4 0.2 1 965 86 86 ILE CA C 65.7 0.2 1 966 86 86 ILE CB C 37.6 0.2 1 967 86 86 ILE CD1 C 14.9 0.2 1 968 86 86 ILE CG1 C 31.6 0.2 1 969 86 86 ILE CG2 C 18.0 0.2 1 970 86 86 ILE N N 121.6 0.2 1 971 87 87 MET H H 7.68 0.02 1 972 87 87 MET HA H 4.38 0.02 1 973 87 87 MET HB2 H 1.59 0.02 2 974 87 87 MET HB3 H 2.00 0.02 2 975 87 87 MET HE H 1.93 0.02 1 976 87 87 MET HG2 H 2.26 0.02 2 977 87 87 MET HG3 H 2.90 0.02 2 978 87 87 MET C C 178.8 0.2 1 979 87 87 MET CA C 56.7 0.2 1 980 87 87 MET CB C 29.6 0.2 1 981 87 87 MET CE C 16.8 0.2 1 982 87 87 MET CG C 32.0 0.2 1 983 87 87 MET N N 116.7 0.2 1 984 88 88 ARG H H 8.37 0.02 1 985 88 88 ARG HA H 3.97 0.02 1 986 88 88 ARG HB2 H 1.92 0.02 2 987 88 88 ARG HB3 H 1.97 0.02 2 988 88 88 ARG HD2 H 3.25 0.02 2 989 88 88 ARG HD3 H 3.32 0.02 2 990 88 88 ARG HG2 H 1.61 0.02 2 991 88 88 ARG HG3 H 1.92 0.02 2 992 88 88 ARG C C 179.1 0.2 1 993 88 88 ARG CA C 60.0 0.2 1 994 88 88 ARG CB C 30.1 0.2 1 995 88 88 ARG CD C 43.8 0.2 1 996 88 88 ARG CG C 28.1 0.2 1 997 88 88 ARG N N 119.3 0.2 1 998 89 89 TYR H H 8.20 0.02 1 999 89 89 TYR HA H 4.34 0.02 1 1000 89 89 TYR HB2 H 3.35 0.02 2 1001 89 89 TYR HB3 H 3.49 0.02 2 1002 89 89 TYR HD1 H 7.20 0.02 3 1003 89 89 TYR HE1 H 6.75 0.02 3 1004 89 89 TYR C C 176.6 0.2 1 1005 89 89 TYR CA C 61.4 0.2 1 1006 89 89 TYR CB C 38.3 0.2 1 1007 89 89 TYR CD1 C 133.4 0.2 3 1008 89 89 TYR CE1 C 118.2 0.2 3 1009 89 89 TYR N N 123.2 0.2 1 1010 90 90 ALA H H 8.32 0.02 1 1011 90 90 ALA HA H 3.93 0.02 1 1012 90 90 ALA HB H 1.59 0.02 1 1013 90 90 ALA C C 179.9 0.2 1 1014 90 90 ALA CA C 55.5 0.2 1 1015 90 90 ALA CB C 18.8 0.2 1 1016 90 90 ALA N N 122.4 0.2 1 1017 91 91 VAL H H 8.05 0.02 1 1018 91 91 VAL HA H 3.94 0.02 1 1019 91 91 VAL HB H 2.33 0.02 1 1020 91 91 VAL HG1 H 1.01 0.02 1 1021 91 91 VAL HG2 H 0.99 0.02 1 1022 91 91 VAL C C 181.1 0.2 1 1023 91 91 VAL CA C 65.7 0.2 1 1024 91 91 VAL CB C 31.9 0.2 1 1025 91 91 VAL CG1 C 21.7 0.2 1 1026 91 91 VAL CG2 C 22.7 0.2 1 1027 91 91 VAL N N 119.7 0.2 1 1028 92 92 GLN H H 8.54 0.02 1 1029 92 92 GLN HA H 4.01 0.02 1 1030 92 92 GLN HB2 H 2.22 0.02 2 1031 92 92 GLN HB3 H 2.28 0.02 2 1032 92 92 GLN HE21 H 7.57 0.02 2 1033 92 92 GLN HE22 H 6.90 0.02 2 1034 92 92 GLN HG2 H 2.42 0.02 2 1035 92 92 GLN HG3 H 2.58 0.02 2 1036 92 92 GLN C C 178.4 0.2 1 1037 92 92 GLN CA C 59.1 0.2 1 1038 92 92 GLN CB C 28.1 0.2 1 1039 92 92 GLN CD C 180.2 0.2 1 1040 92 92 GLN CG C 33.8 0.2 1 1041 92 92 GLN N N 124.2 0.2 1 1042 92 92 GLN NE2 N 111.6 0.2 1 1043 93 93 GLN H H 8.06 0.02 1 1044 93 93 GLN HA H 4.01 0.02 1 1045 93 93 GLN HB2 H 1.58 0.02 2 1046 93 93 GLN HB3 H 2.34 0.02 2 1047 93 93 GLN HE21 H 6.95 0.02 2 1048 93 93 GLN HE22 H 6.87 0.02 2 1049 93 93 GLN HG2 H 1.58 0.02 2 1050 93 93 GLN HG3 H 1.66 0.02 2 1051 93 93 GLN C C 174.6 0.2 1 1052 93 93 GLN CA C 54.6 0.2 1 1053 93 93 GLN CB C 28.6 0.2 1 1054 93 93 GLN CD C 179.8 0.2 1 1055 93 93 GLN CG C 33.0 0.2 1 1056 93 93 GLN N N 114.5 0.2 1 1057 93 93 GLN NE2 N 114.2 0.2 1 1058 94 94 LYS H H 8.11 0.02 1 1059 94 94 LYS HA H 4.05 0.02 1 1060 94 94 LYS HB2 H 1.95 0.02 2 1061 94 94 LYS HB3 H 2.11 0.02 2 1062 94 94 LYS HD2 H 1.62 0.02 2 1063 94 94 LYS HD3 H 1.70 0.02 2 1064 94 94 LYS HE2 H 2.98 0.02 2 1065 94 94 LYS HE3 H 3.02 0.02 2 1066 94 94 LYS HG2 H 1.29 0.02 2 1067 94 94 LYS HG3 H 1.32 0.02 2 1068 94 94 LYS C C 176.3 0.2 1 1069 94 94 LYS CA C 57.3 0.2 1 1070 94 94 LYS CB C 28.4 0.2 1 1071 94 94 LYS CD C 28.6 0.2 1 1072 94 94 LYS CE C 42.4 0.2 1 1073 94 94 LYS CG C 24.8 0.2 1 1074 94 94 LYS N N 114.2 0.2 1 1075 95 95 MET H H 8.57 0.02 1 1076 95 95 MET HA H 4.17 0.02 1 1077 95 95 MET HB2 H 1.85 0.02 2 1078 95 95 MET HB3 H 2.01 0.02 2 1079 95 95 MET HE H 2.17 0.02 1 1080 95 95 MET HG2 H 2.47 0.02 2 1081 95 95 MET HG3 H 2.51 0.02 2 1082 95 95 MET C C 176.1 0.2 1 1083 95 95 MET CA C 58.2 0.2 1 1084 95 95 MET CB C 34.5 0.2 1 1085 95 95 MET CE C 18.1 0.2 1 1086 95 95 MET CG C 33.3 0.2 1 1087 95 95 MET N N 116.3 0.2 1 1088 96 96 ILE H H 6.98 0.02 1 1089 96 96 ILE HA H 4.60 0.02 1 1090 96 96 ILE HB H 2.05 0.02 1 1091 96 96 ILE HD1 H 0.88 0.02 1 1092 96 96 ILE HG12 H 0.56 0.02 2 1093 96 96 ILE HG13 H 1.18 0.02 2 1094 96 96 ILE HG2 H 0.86 0.02 1 1095 96 96 ILE C C 174.6 0.2 1 1096 96 96 ILE CA C 58.7 0.2 1 1097 96 96 ILE CB C 42.2 0.2 1 1098 96 96 ILE CD1 C 13.8 0.2 1 1099 96 96 ILE CG1 C 24.9 0.2 1 1100 96 96 ILE CG2 C 19.7 0.2 1 1101 96 96 ILE N N 107.8 0.2 1 1102 97 97 ARG H H 8.67 0.02 1 1103 97 97 ARG HA H 4.28 0.02 1 1104 97 97 ARG HB2 H 1.73 0.02 2 1105 97 97 ARG HB3 H 1.77 0.02 2 1106 97 97 ARG HD2 H 3.14 0.02 2 1107 97 97 ARG HD3 H 3.18 0.02 2 1108 97 97 ARG HG2 H 1.58 0.02 2 1109 97 97 ARG HG3 H 1.61 0.02 2 1110 97 97 ARG C C 175.6 0.2 1 1111 97 97 ARG CA C 56.6 0.2 1 1112 97 97 ARG CB C 31.4 0.2 1 1113 97 97 ARG CD C 43.3 0.2 1 1114 97 97 ARG CG C 27.5 0.2 1 1115 97 97 ARG N N 120.1 0.2 1 1116 98 98 PHE H H 8.00 0.02 1 1117 98 98 PHE HA H 4.45 0.02 1 1118 98 98 PHE HB2 H 2.90 0.02 2 1119 98 98 PHE HB3 H 3.07 0.02 2 1120 98 98 PHE HD1 H 7.14 0.02 3 1121 98 98 PHE HE1 H 7.31 0.02 3 1122 98 98 PHE HZ H 7.31 0.02 1 1123 98 98 PHE CA C 57.7 0.2 1 1124 98 98 PHE CB C 40.4 0.2 1 1125 98 98 PHE CD1 C 131.9 0.2 3 1126 98 98 PHE CE1 C 131.5 0.2 3 1127 98 98 PHE CZ C 130.1 0.2 1 1128 98 98 PHE N N 118.3 0.2 1 1129 99 99 ASN HA H 4.66 0.02 1 1130 99 99 ASN HB2 H 2.46 0.02 2 1131 99 99 ASN HB3 H 2.64 0.02 2 1132 99 99 ASN HD21 H 7.56 0.02 2 1133 99 99 ASN HD22 H 6.63 0.02 2 1134 99 99 ASN CB C 39.8 0.2 1 1135 99 99 ASN ND2 N 110.1 0.2 1 1136 100 100 PRO HA H 4.37 0.02 1 1137 100 100 PRO HB2 H 1.87 0.02 2 1138 100 100 PRO HB3 H 2.42 0.02 2 1139 100 100 PRO HD2 H 3.70 0.02 2 1140 100 100 PRO HD3 H 3.76 0.02 2 1141 100 100 PRO HG2 H 1.82 0.02 2 1142 100 100 PRO HG3 H 2.10 0.02 2 1143 100 100 PRO C C 176.7 0.2 1 1144 100 100 PRO CA C 63.8 0.2 1 1145 100 100 PRO CB C 32.1 0.2 1 1146 100 100 PRO CD C 51.0 0.2 1 1147 100 100 PRO CG C 26.8 0.2 1 1148 101 101 ALA H H 8.14 0.02 1 1149 101 101 ALA HA H 4.22 0.02 1 1150 101 101 ALA HB H 1.19 0.02 1 1151 101 101 ALA C C 177.7 0.2 1 1152 101 101 ALA CA C 52.4 0.2 1 1153 101 101 ALA CB C 18.8 0.2 1 1154 101 101 ALA N N 120.9 0.2 1 1155 102 102 TYR H H 7.21 0.02 1 1156 102 102 TYR HA H 4.39 0.02 1 1157 102 102 TYR HB2 H 2.97 0.02 2 1158 102 102 TYR HB3 H 3.16 0.02 2 1159 102 102 TYR HD1 H 6.99 0.02 3 1160 102 102 TYR HE1 H 6.77 0.02 3 1161 102 102 TYR C C 175.8 0.2 1 1162 102 102 TYR CA C 58.1 0.2 1 1163 102 102 TYR CB C 37.5 0.2 1 1164 102 102 TYR CD1 C 132.5 0.2 3 1165 102 102 TYR CE1 C 118.5 0.2 3 1166 102 102 TYR N N 117.5 0.2 1 1167 103 103 ASP H H 7.78 0.02 1 1168 103 103 ASP HA H 4.64 0.02 1 1169 103 103 ASP HB2 H 2.51 0.02 2 1170 103 103 ASP HB3 H 2.69 0.02 2 1171 103 103 ASP C C 176.3 0.2 1 1172 103 103 ASP CA C 54.2 0.2 1 1173 103 103 ASP CB C 41.0 0.2 1 1174 103 103 ASP N N 119.0 0.2 1 1175 104 104 LEU H H 7.93 0.02 1 1176 104 104 LEU HA H 4.10 0.02 1 1177 104 104 LEU HB2 H 1.51 0.02 2 1178 104 104 LEU HB3 H 1.67 0.02 2 1179 104 104 LEU HD1 H 0.86 0.02 1 1180 104 104 LEU HD2 H 0.82 0.02 1 1181 104 104 LEU HG H 1.62 0.02 1 1182 104 104 LEU C C 177.5 0.2 1 1183 104 104 LEU CA C 56.1 0.2 1 1184 104 104 LEU CB C 42.1 0.2 1 1185 104 104 LEU CD1 C 25.4 0.2 1 1186 104 104 LEU CD2 C 24.1 0.2 1 1187 104 104 LEU CG C 27.1 0.2 1 1188 104 104 LEU N N 121.3 0.2 1 1189 105 105 GLU H H 8.19 0.02 1 1190 105 105 GLU HA H 4.15 0.02 1 1191 105 105 GLU HB2 H 1.97 0.02 2 1192 105 105 GLU HB3 H 2.03 0.02 2 1193 105 105 GLU HG2 H 2.19 0.02 2 1194 105 105 GLU HG3 H 2.23 0.02 2 1195 105 105 GLU C C 177.3 0.2 1 1196 105 105 GLU CA C 57.3 0.2 1 1197 105 105 GLU CB C 30.0 0.2 1 1198 105 105 GLU CG C 36.5 0.2 1 1199 105 105 GLU N N 118.8 0.2 1 1200 106 106 GLY H H 8.17 0.02 1 1201 106 106 GLY HA2 H 3.85 0.02 2 1202 106 106 GLY HA3 H 3.88 0.02 2 1203 106 106 GLY C C 174.2 0.2 1 1204 106 106 GLY CA C 45.5 0.2 1 1205 106 106 GLY N N 109.0 0.2 1 1206 107 107 ALA H H 8.06 0.02 1 1207 107 107 ALA HA H 4.27 0.02 1 1208 107 107 ALA HB H 1.35 0.02 1 1209 107 107 ALA C C 178.1 0.2 1 1210 107 107 ALA CA C 52.9 0.2 1 1211 107 107 ALA CB C 19.4 0.2 1 1212 107 107 ALA N N 123.5 0.2 1 1213 108 108 VAL H H 8.06 0.02 1 1214 108 108 VAL HA H 3.97 0.02 1 1215 108 108 VAL HB H 2.04 0.02 1 1216 108 108 VAL HG1 H 0.92 0.02 1 1217 108 108 VAL HG2 H 0.93 0.02 1 1218 108 108 VAL C C 176.4 0.2 1 1219 108 108 VAL CA C 62.7 0.2 1 1220 108 108 VAL CB C 32.7 0.2 1 1221 108 108 VAL CG1 C 21.1 0.2 1 1222 108 108 VAL CG2 C 20.5 0.2 1 1223 108 108 VAL N N 118.6 0.2 1 1224 109 109 GLN H H 8.37 0.02 1 1225 109 109 GLN HA H 4.24 0.02 1 1226 109 109 GLN HB2 H 2.02 0.02 2 1227 109 109 GLN HB3 H 1.94 0.02 2 1228 109 109 GLN HE21 H 7.54 0.02 2 1229 109 109 GLN HE22 H 6.83 0.02 2 1230 109 109 GLN HG2 H 2.29 0.02 2 1231 109 109 GLN HG3 H 2.31 0.02 2 1232 109 109 GLN C C 176.0 0.2 1 1233 109 109 GLN CA C 56.2 0.2 1 1234 109 109 GLN CB C 29.4 0.2 1 1235 109 109 GLN CD C 180.2 0.2 1 1236 109 109 GLN CG C 33.7 0.2 1 1237 109 109 GLN N N 123.5 0.2 1 1238 109 109 GLN NE2 N 112.6 0.2 1 1239 110 110 LYS H H 8.27 0.02 1 1240 110 110 LYS C C 176.4 0.2 1 1241 110 110 LYS CA C 56.4 0.2 1 1242 110 110 LYS CB C 33.0 0.2 1 1243 110 110 LYS N N 122.5 0.2 1 1244 111 111 LEU H H 8.19 0.02 1 1245 111 111 LEU HA H 4.26 0.02 1 1246 111 111 LEU HB2 H 1.47 0.02 2 1247 111 111 LEU HB3 H 1.55 0.02 2 1248 111 111 LEU HD1 H 0.86 0.02 1 1249 111 111 LEU HD2 H 0.80 0.02 1 1250 111 111 LEU HG H 1.54 0.02 1 1251 111 111 LEU C C 177.2 0.2 1 1252 111 111 LEU CA C 55.2 0.2 1 1253 111 111 LEU CB C 42.3 0.2 1 1254 111 111 LEU CD1 C 25.0 0.2 1 1255 111 111 LEU CD2 C 23.6 0.2 1 1256 111 111 LEU CG C 27.0 0.2 1 1257 111 111 LEU N N 123.3 0.2 1 1258 112 112 GLU H H 8.35 0.02 1 1259 112 112 GLU C C 176.1 0.2 1 1260 112 112 GLU CA C 56.5 0.2 1 1261 112 112 GLU CB C 30.4 0.2 1 1262 112 112 GLU N N 121.3 0.2 1 1263 113 113 HIS H H 8.24 0.02 1 1264 113 113 HIS C C 174.60 0.2 1 1265 113 113 HIS CA C 56.2 0.2 1 1266 113 113 HIS CB C 30.5 0.2 1 1267 113 113 HIS N N 119.9 0.2 1 1268 114 114 HIS H H 8.29 0.02 1 1269 114 114 HIS N N 120.7 0.2 1 stop_ save_