data_17318 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the protein YP_001092504.1 ; _BMRB_accession_number 17318 _BMRB_flat_file_name bmr17318.str _Entry_type original _Submission_date 2010-11-23 _Accession_date 2010-11-23 _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 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Horst Reto . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 775 "13C chemical shifts" 542 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-16 original author . stop_ _Original_release_date 2010-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of the protein YP_001092504.1' _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 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Horst Reto . . 5 Wuthrich Kurt . . 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 . loop_ _Keyword DUF971 PJ06155C 'SHEWANELLA SP. PV-4' YP_001092504.1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YP_001092504.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_001092504.1 $YP_001092504.1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YP_001092504.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YP_001092504.1 _Molecular_mass 14833.001 _Mol_thiol_state 'all free' loop_ _Biological_function 'unknown function' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; GMTPQSDTPKVTGLKLKRKS RQLEISFDNGQQFTLSCELL RVYSPSAEVHGHGNPVLVTH KKNVNINAITPVGNYAVKLV FDDGHDTGLYSWKVLYDLAS NQVDLWENYLARLRAAKASR EPLIDMAVKYHT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 THR 4 PRO 5 GLN 6 SER 7 ASP 8 THR 9 PRO 10 LYS 11 VAL 12 THR 13 GLY 14 LEU 15 LYS 16 LEU 17 LYS 18 ARG 19 LYS 20 SER 21 ARG 22 GLN 23 LEU 24 GLU 25 ILE 26 SER 27 PHE 28 ASP 29 ASN 30 GLY 31 GLN 32 GLN 33 PHE 34 THR 35 LEU 36 SER 37 CYS 38 GLU 39 LEU 40 LEU 41 ARG 42 VAL 43 TYR 44 SER 45 PRO 46 SER 47 ALA 48 GLU 49 VAL 50 HIS 51 GLY 52 HIS 53 GLY 54 ASN 55 PRO 56 VAL 57 LEU 58 VAL 59 THR 60 HIS 61 LYS 62 LYS 63 ASN 64 VAL 65 ASN 66 ILE 67 ASN 68 ALA 69 ILE 70 THR 71 PRO 72 VAL 73 GLY 74 ASN 75 TYR 76 ALA 77 VAL 78 LYS 79 LEU 80 VAL 81 PHE 82 ASP 83 ASP 84 GLY 85 HIS 86 ASP 87 THR 88 GLY 89 LEU 90 TYR 91 SER 92 TRP 93 LYS 94 VAL 95 LEU 96 TYR 97 ASP 98 LEU 99 ALA 100 SER 101 ASN 102 GLN 103 VAL 104 ASP 105 LEU 106 TRP 107 GLU 108 ASN 109 TYR 110 LEU 111 ALA 112 ARG 113 LEU 114 ARG 115 ALA 116 ALA 117 LYS 118 ALA 119 SER 120 ARG 121 GLU 122 PRO 123 LEU 124 ILE 125 ASP 126 MET 127 ALA 128 VAL 129 LYS 130 TYR 131 HIS 132 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2L6N "Nmr Solution Structure Of The Protein Yp_001092504.1" 100.00 132 100.00 100.00 8.41e-93 GB ABO22245 "protein of unknown function DUF971 [Shewanella loihica PV-4]" 99.24 131 100.00 100.00 5.75e-92 GB KIO35783 "hypothetical protein DB48_13890 [Shewanella sp. cp20]" 99.24 131 96.95 100.00 3.69e-90 REF WP_011864179 "hypothetical protein [Shewanella loihica]" 99.24 131 100.00 100.00 5.75e-92 REF WP_041510794 "hypothetical protein [Shewanella sp. cp20]" 99.24 131 96.95 100.00 3.69e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $YP_001092504.1 'Shewanella loihica PV-4' 323850 Bacteria . Shewanella loihica YP_001092504.1 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 $YP_001092504.1 'recombinant technology' . Escherichia coli BL21DE3 pSpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.2mM [U-98% 13C; U-98% 15N] Protein-YP_001092504.1, 50mM NaCl, 20mM Sodium Phosphate, 4.5 mM sodium azide, 95% H20/5%D20' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' $YP_001092504.1 1.2 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details 'structure calculation using torsional angle dynamics' save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.1 loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Automated backbone assignment using high dimensional APSY peak list, Peak picking, Automated side-chain assignments, NOE assignments' save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'energy refinement' stop_ _Details ; Energy refinement in the water shell using the AMBER force field ; save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'chemical shift assignment' save_ save_Topspin _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task Acquisition 'data analysis' processing stop_ _Details 'Acquisition and Processing' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_15N_resolved_[1H,1H]-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Cali_resolved_[1H,1H]-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13Cali resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Caro_resolved_[1H,1H]-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13Caro resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_15_N_{1H}_-_NOE_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15 N {1H} - NOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '1.2mM [U-98% 13C; U-98% 15N] Protein-YP_001092504.1, 50mM NaCl, 20mM Sodium Phosphate, 4.5 mM sodium azide, 95% H20/5%D20' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.113 . M pH 6.0 . pH pressure 1 . atm temperature 298 . 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 $CARA stop_ loop_ _Experiment_label '4D APSY-HACANH' '5D APSY-HACACONH' '5D APSY-CBCACONH' '15N resolved [1H,1H]-NOESY' '13Cali resolved [1H,1H]-NOESY' '13Caro resolved [1H,1H]-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YP_001092504.1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 MET HA H 4.555 0.024 1 2 2 2 MET HB2 H 2.000 0.024 2 3 2 2 MET HB3 H 2.084 0.024 2 4 2 2 MET HG2 H 2.044 0.024 2 5 2 2 MET HG3 H 2.044 0.024 2 6 2 2 MET CA C 55.319 0.15 1 7 2 2 MET CB C 33.066 0.15 1 8 2 2 MET CG C 32.471 0.15 1 9 3 3 THR H H 8.393 0.024 1 10 3 3 THR HA H 4.620 0.024 1 11 3 3 THR HB H 4.164 0.024 1 12 3 3 THR HG2 H 1.254 0.024 1 13 3 3 THR CA C 59.736 0.15 1 14 3 3 THR CB C 69.438 0.15 1 15 3 3 THR CG2 C 21.423 0.15 1 16 3 3 THR N N 118.252 0.11 1 17 4 4 PRO HA H 4.414 0.024 1 18 4 4 PRO HB2 H 2.310 0.024 2 19 4 4 PRO HB3 H 1.910 0.024 2 20 4 4 PRO HG2 H 2.059 0.024 2 21 4 4 PRO HG3 H 1.976 0.024 2 22 4 4 PRO HD2 H 3.880 0.024 2 23 4 4 PRO HD3 H 3.718 0.024 2 24 4 4 PRO C C 176.643 0.15 1 25 4 4 PRO CA C 63.087 0.15 1 26 4 4 PRO CB C 31.939 0.15 1 27 4 4 PRO CG C 27.405 0.15 1 28 4 4 PRO CD C 50.970 0.15 1 29 5 5 GLN H H 8.545 0.024 1 30 5 5 GLN HA H 4.341 0.024 1 31 5 5 GLN HB2 H 2.010 0.024 2 32 5 5 GLN HB3 H 2.127 0.024 2 33 5 5 GLN HG2 H 2.401 0.024 2 34 5 5 GLN HG3 H 2.401 0.024 2 35 5 5 GLN HE21 H 6.870 0.024 2 36 5 5 GLN HE22 H 7.592 0.024 2 37 5 5 GLN C C 175.859 0.15 1 38 5 5 GLN CA C 55.646 0.15 1 39 5 5 GLN CB C 29.375 0.15 1 40 5 5 GLN CG C 33.707 0.15 1 41 5 5 GLN N N 120.523 0.11 1 42 5 5 GLN NE2 N 112.410 0.11 1 43 6 6 SER H H 8.377 0.024 1 44 6 6 SER HA H 4.459 0.024 1 45 6 6 SER HB2 H 3.889 0.024 2 46 6 6 SER HB3 H 3.850 0.024 2 47 6 6 SER C C 173.895 0.15 1 48 6 6 SER CA C 58.128 0.15 1 49 6 6 SER CB C 63.664 0.15 1 50 6 6 SER N N 116.723 0.11 1 51 7 7 ASP H H 8.399 0.024 1 52 7 7 ASP HA H 4.681 0.024 1 53 7 7 ASP HB2 H 2.630 0.024 2 54 7 7 ASP HB3 H 2.662 0.024 2 55 7 7 ASP C C 175.571 0.15 1 56 7 7 ASP CA C 53.901 0.15 1 57 7 7 ASP CB C 41.149 0.15 1 58 7 7 ASP N N 122.180 0.11 1 59 8 8 THR H H 8.049 0.024 1 60 8 8 THR HA H 4.359 0.024 1 61 8 8 THR HB H 4.000 0.024 1 62 8 8 THR HG2 H 1.273 0.024 1 63 8 8 THR CA C 59.745 0.15 1 64 8 8 THR CB C 69.630 0.15 1 65 8 8 THR CG2 C 21.385 0.15 1 66 8 8 THR N N 115.942 0.11 1 67 9 9 PRO HA H 4.474 0.024 1 68 9 9 PRO HB2 H 2.036 0.024 2 69 9 9 PRO HB3 H 1.628 0.024 2 70 9 9 PRO HG2 H 1.276 0.024 2 71 9 9 PRO HG3 H 0.986 0.024 2 72 9 9 PRO HD2 H 3.284 0.024 2 73 9 9 PRO HD3 H 2.461 0.024 2 74 9 9 PRO CA C 62.892 0.15 1 75 9 9 PRO CB C 32.674 0.15 1 76 9 9 PRO CG C 27.141 0.15 1 77 9 9 PRO CD C 50.306 0.15 1 78 10 10 LYS H H 8.296 0.024 1 79 10 10 LYS HA H 4.463 0.024 1 80 10 10 LYS HB2 H 1.687 0.024 2 81 10 10 LYS HB3 H 1.627 0.024 2 82 10 10 LYS HG2 H 1.691 0.024 2 83 10 10 LYS HG3 H 1.569 0.024 2 84 10 10 LYS HD2 H 1.881 0.024 2 85 10 10 LYS HD3 H 1.790 0.024 2 86 10 10 LYS HE2 H 3.132 0.024 2 87 10 10 LYS HE3 H 3.132 0.024 2 88 10 10 LYS CA C 54.636 0.15 1 89 10 10 LYS CB C 34.112 0.15 1 90 10 10 LYS CG C 25.160 0.15 1 91 10 10 LYS CD C 29.169 0.15 1 92 10 10 LYS CE C 42.215 0.15 1 93 10 10 LYS N N 118.566 0.11 1 94 11 11 VAL HA H 3.432 0.024 1 95 11 11 VAL HB H -0.809 0.024 1 96 11 11 VAL HG1 H 0.250 0.024 2 97 11 11 VAL HG2 H 0.143 0.024 2 98 11 11 VAL C C 175.874 0.15 1 99 11 11 VAL CA C 61.926 0.15 1 100 11 11 VAL CB C 31.230 0.15 1 101 11 11 VAL CG1 C 24.941 0.15 2 102 11 11 VAL CG2 C 21.114 0.15 2 103 12 12 THR H H 8.681 0.024 1 104 12 12 THR HA H 4.209 0.024 1 105 12 12 THR HB H 4.156 0.024 1 106 12 12 THR HG2 H 0.960 0.024 1 107 12 12 THR C C 174.755 0.15 1 108 12 12 THR CA C 60.562 0.15 1 109 12 12 THR CB C 68.614 0.15 1 110 12 12 THR CG2 C 22.372 0.15 1 111 12 12 THR N N 117.732 0.11 1 112 13 13 GLY H H 7.061 0.024 1 113 13 13 GLY HA2 H 3.676 0.024 2 114 13 13 GLY HA3 H 4.106 0.024 2 115 13 13 GLY C C 170.322 0.15 1 116 13 13 GLY CA C 45.898 0.15 1 117 13 13 GLY N N 110.565 0.11 1 118 14 14 LEU H H 8.091 0.024 1 119 14 14 LEU HA H 5.005 0.024 1 120 14 14 LEU HB2 H 1.158 0.024 2 121 14 14 LEU HB3 H 1.592 0.024 2 122 14 14 LEU HG H 1.350 0.024 1 123 14 14 LEU HD1 H 0.783 0.024 2 124 14 14 LEU HD2 H 0.783 0.024 2 125 14 14 LEU C C 175.090 0.15 1 126 14 14 LEU CA C 53.728 0.15 1 127 14 14 LEU CB C 45.638 0.15 1 128 14 14 LEU CG C 26.332 0.15 1 129 14 14 LEU CD1 C 27.032 0.15 2 130 14 14 LEU CD2 C 26.397 0.15 2 131 14 14 LEU N N 122.337 0.11 1 132 15 15 LYS H H 8.838 0.024 1 133 15 15 LYS HA H 4.551 0.024 1 134 15 15 LYS HB2 H 1.715 0.024 2 135 15 15 LYS HB3 H 1.607 0.024 2 136 15 15 LYS HG2 H 1.156 0.024 2 137 15 15 LYS HG3 H 1.301 0.024 2 138 15 15 LYS HD2 H 1.619 0.024 2 139 15 15 LYS HD3 H 1.588 0.024 2 140 15 15 LYS HE2 H 2.857 0.024 2 141 15 15 LYS HE3 H 2.857 0.024 2 142 15 15 LYS C C 174.255 0.15 1 143 15 15 LYS CA C 54.914 0.15 1 144 15 15 LYS CB C 35.364 0.15 1 145 15 15 LYS CG C 24.482 0.15 1 146 15 15 LYS CD C 29.009 0.15 1 147 15 15 LYS CE C 41.663 0.15 1 148 15 15 LYS N N 122.630 0.11 1 149 16 16 LEU H H 8.927 0.024 1 150 16 16 LEU HA H 4.358 0.024 1 151 16 16 LEU HB2 H 1.281 0.024 2 152 16 16 LEU HB3 H 1.758 0.024 2 153 16 16 LEU HG H 1.387 0.024 1 154 16 16 LEU HD1 H 0.650 0.024 2 155 16 16 LEU HD2 H 0.738 0.024 2 156 16 16 LEU C C 175.769 0.15 1 157 16 16 LEU CA C 54.870 0.15 1 158 16 16 LEU CB C 42.412 0.15 1 159 16 16 LEU CG C 26.992 0.15 1 160 16 16 LEU CD1 C 23.636 0.15 2 161 16 16 LEU CD2 C 23.353 0.15 2 162 16 16 LEU N N 128.068 0.11 1 163 17 17 LYS H H 8.807 0.024 1 164 17 17 LYS HA H 4.696 0.024 1 165 17 17 LYS HB2 H 1.856 0.024 2 166 17 17 LYS HB3 H 1.762 0.024 2 167 17 17 LYS HG2 H 1.348 0.024 2 168 17 17 LYS HG3 H 1.262 0.024 2 169 17 17 LYS HD2 H 1.618 0.024 2 170 17 17 LYS HD3 H 1.523 0.024 2 171 17 17 LYS HE2 H 2.855 0.024 2 172 17 17 LYS HE3 H 2.855 0.024 2 173 17 17 LYS CA C 53.820 0.15 1 174 17 17 LYS CB C 30.110 0.15 1 175 17 17 LYS CG C 23.430 0.15 1 176 17 17 LYS CD C 28.820 0.15 1 177 17 17 LYS CE C 41.588 0.15 1 178 17 17 LYS N N 128.126 0.11 1 179 18 18 ARG H H 8.497 0.024 1 180 18 18 ARG HA H 4.082 0.024 1 181 18 18 ARG HB2 H 1.891 0.024 2 182 18 18 ARG HB3 H 1.814 0.024 2 183 18 18 ARG HG2 H 1.729 0.024 2 184 18 18 ARG HG3 H 1.729 0.024 2 185 18 18 ARG HD2 H 3.264 0.024 2 186 18 18 ARG HD3 H 3.300 0.024 2 187 18 18 ARG HE H 7.301 0.024 1 188 18 18 ARG C C 180.003 0.15 1 189 18 18 ARG CA C 60.194 0.15 1 190 18 18 ARG CB C 30.175 0.15 1 191 18 18 ARG CG C 28.344 0.15 1 192 18 18 ARG CD C 42.882 0.15 1 193 18 18 ARG N N 122.545 0.11 1 194 18 18 ARG NE N 83.800 0.11 1 195 19 19 LYS H H 8.866 0.024 1 196 19 19 LYS HA H 4.107 0.024 1 197 19 19 LYS HB2 H 1.923 0.024 2 198 19 19 LYS HB3 H 1.875 0.024 2 199 19 19 LYS HG2 H 1.451 0.024 2 200 19 19 LYS HG3 H 1.527 0.024 2 201 19 19 LYS HD2 H 1.711 0.024 2 202 19 19 LYS HD3 H 1.711 0.024 2 203 19 19 LYS HE2 H 3.004 0.024 2 204 19 19 LYS HE3 H 3.004 0.024 2 205 19 19 LYS C C 177.290 0.15 1 206 19 19 LYS CA C 59.059 0.15 1 207 19 19 LYS CB C 31.813 0.15 1 208 19 19 LYS CG C 25.091 0.15 1 209 19 19 LYS CD C 28.987 0.15 1 210 19 19 LYS CE C 42.001 0.15 1 211 19 19 LYS N N 117.596 0.11 1 212 20 20 SER H H 7.224 0.024 1 213 20 20 SER HA H 4.515 0.024 1 214 20 20 SER HB2 H 3.684 0.024 2 215 20 20 SER HB3 H 3.883 0.024 2 216 20 20 SER C C 173.198 0.15 1 217 20 20 SER CA C 57.180 0.15 1 218 20 20 SER CB C 63.157 0.15 1 219 20 20 SER N N 109.067 0.11 1 220 21 21 ARG H H 7.930 0.024 1 221 21 21 ARG HA H 3.936 0.024 1 222 21 21 ARG HB2 H 1.552 0.024 2 223 21 21 ARG HB3 H 1.552 0.024 2 224 21 21 ARG HG2 H 1.737 0.024 2 225 21 21 ARG HG3 H 2.312 0.024 2 226 21 21 ARG HD2 H 3.275 0.024 2 227 21 21 ARG HD3 H 3.180 0.024 2 228 21 21 ARG HE H 7.083 0.024 1 229 21 21 ARG C C 175.709 0.15 1 230 21 21 ARG CA C 57.469 0.15 1 231 21 21 ARG CB C 27.764 0.15 1 232 21 21 ARG CG C 26.759 0.15 1 233 21 21 ARG CD C 43.288 0.15 1 234 21 21 ARG N N 119.002 0.11 1 235 21 21 ARG NE N 84.340 0.11 1 236 22 22 GLN H H 7.911 0.024 1 237 22 22 GLN HA H 5.136 0.024 1 238 22 22 GLN HB2 H 1.731 0.024 2 239 22 22 GLN HB3 H 1.731 0.024 2 240 22 22 GLN HG2 H 2.056 0.024 2 241 22 22 GLN HG3 H 2.363 0.024 2 242 22 22 GLN HE21 H 6.817 0.024 2 243 22 22 GLN HE22 H 7.591 0.024 2 244 22 22 GLN C C 172.941 0.15 1 245 22 22 GLN CA C 53.779 0.15 1 246 22 22 GLN CB C 34.752 0.15 1 247 22 22 GLN CG C 33.482 0.15 1 248 22 22 GLN N N 116.687 0.11 1 249 22 22 GLN NE2 N 112.047 0.11 1 250 23 23 LEU H H 9.271 0.024 1 251 23 23 LEU HA H 4.808 0.024 1 252 23 23 LEU HB2 H 0.904 0.024 2 253 23 23 LEU HB3 H 1.696 0.024 2 254 23 23 LEU HG H 1.268 0.024 1 255 23 23 LEU HD1 H 0.651 0.024 2 256 23 23 LEU HD2 H 0.598 0.024 2 257 23 23 LEU C C 174.140 0.15 1 258 23 23 LEU CA C 53.270 0.15 1 259 23 23 LEU CB C 46.003 0.15 1 260 23 23 LEU CG C 26.922 0.15 1 261 23 23 LEU CD1 C 23.952 0.15 2 262 23 23 LEU CD2 C 26.161 0.15 2 263 23 23 LEU N N 121.847 0.11 1 264 24 24 GLU H H 9.143 0.024 1 265 24 24 GLU HA H 5.151 0.024 1 266 24 24 GLU HB2 H 2.030 0.024 2 267 24 24 GLU HB3 H 1.885 0.024 2 268 24 24 GLU HG2 H 2.069 0.024 2 269 24 24 GLU HG3 H 1.979 0.024 2 270 24 24 GLU C C 175.668 0.15 1 271 24 24 GLU CA C 54.867 0.15 1 272 24 24 GLU CB C 31.709 0.15 1 273 24 24 GLU CG C 36.216 0.15 1 274 24 24 GLU N N 126.982 0.11 1 275 25 25 ILE H H 9.383 0.024 1 276 25 25 ILE HA H 4.693 0.024 1 277 25 25 ILE HB H 1.523 0.024 1 278 25 25 ILE HG12 H 0.644 0.024 1 279 25 25 ILE HG13 H 0.644 0.024 1 280 25 25 ILE HG2 H 0.492 0.024 1 281 25 25 ILE HD1 H 0.778 0.024 1 282 25 25 ILE C C 173.688 0.15 1 283 25 25 ILE CA C 60.178 0.15 1 284 25 25 ILE CB C 41.660 0.15 1 285 25 25 ILE CG1 C 26.807 0.15 1 286 25 25 ILE CG2 C 19.220 0.15 1 287 25 25 ILE CD1 C 16.488 0.15 1 288 25 25 ILE N N 126.165 0.11 1 289 26 26 SER H H 8.495 0.024 1 290 26 26 SER HA H 5.155 0.024 1 291 26 26 SER HB2 H 3.486 0.024 2 292 26 26 SER HB3 H 3.735 0.024 2 293 26 26 SER C C 172.874 0.15 1 294 26 26 SER CA C 57.075 0.15 1 295 26 26 SER CB C 64.929 0.15 1 296 26 26 SER N N 121.417 0.11 1 297 27 27 PHE H H 8.747 0.024 1 298 27 27 PHE HA H 5.466 0.024 1 299 27 27 PHE HB2 H 2.999 0.024 2 300 27 27 PHE HB3 H 3.361 0.024 2 301 27 27 PHE HD1 H 7.105 0.024 3 302 27 27 PHE HD2 H 7.105 0.024 3 303 27 27 PHE HE1 H 7.231 0.024 3 304 27 27 PHE HE2 H 7.231 0.024 3 305 27 27 PHE C C 177.775 0.15 1 306 27 27 PHE CA C 56.666 0.15 1 307 27 27 PHE CB C 43.345 0.15 1 308 27 27 PHE CD1 C 131.978 0.15 3 309 27 27 PHE CE1 C 132.021 0.15 3 310 27 27 PHE N N 119.853 0.11 1 311 28 28 ASP H H 9.271 0.024 1 312 28 28 ASP HA H 4.312 0.024 1 313 28 28 ASP HB2 H 2.453 0.024 2 314 28 28 ASP HB3 H 3.064 0.024 2 315 28 28 ASP C C 175.306 0.15 1 316 28 28 ASP CA C 55.185 0.15 1 317 28 28 ASP CB C 39.505 0.15 1 318 28 28 ASP N N 120.749 0.11 1 319 29 29 ASN H H 7.612 0.024 1 320 29 29 ASN HA H 4.745 0.024 1 321 29 29 ASN HB2 H 2.842 0.024 2 322 29 29 ASN HB3 H 3.278 0.024 2 323 29 29 ASN HD21 H 7.615 0.024 2 324 29 29 ASN HD22 H 6.924 0.024 2 325 29 29 ASN C C 176.340 0.15 1 326 29 29 ASN CA C 52.073 0.15 1 327 29 29 ASN CB C 37.360 0.15 1 328 29 29 ASN N N 116.789 0.11 1 329 29 29 ASN ND2 N 108.623 0.11 1 330 30 30 GLY H H 8.245 0.024 1 331 30 30 GLY HA2 H 3.758 0.024 2 332 30 30 GLY HA3 H 4.319 0.024 2 333 30 30 GLY C C 174.463 0.15 1 334 30 30 GLY CA C 45.008 0.15 1 335 30 30 GLY N N 107.561 0.11 1 336 31 31 GLN H H 7.713 0.024 1 337 31 31 GLN HA H 4.291 0.024 1 338 31 31 GLN HB2 H 2.390 0.024 2 339 31 31 GLN HB3 H 1.771 0.024 2 340 31 31 GLN HG2 H 2.245 0.024 2 341 31 31 GLN HG3 H 2.181 0.024 2 342 31 31 GLN HE21 H 7.684 0.024 2 343 31 31 GLN HE22 H 7.212 0.024 2 344 31 31 GLN C C 174.544 0.15 1 345 31 31 GLN CA C 56.404 0.15 1 346 31 31 GLN CB C 30.866 0.15 1 347 31 31 GLN CG C 34.893 0.15 1 348 31 31 GLN N N 118.441 0.11 1 349 31 31 GLN NE2 N 113.104 0.11 1 350 32 32 GLN H H 7.943 0.024 1 351 32 32 GLN HA H 5.384 0.024 1 352 32 32 GLN HB2 H 1.865 0.024 2 353 32 32 GLN HB3 H 1.865 0.024 2 354 32 32 GLN HG2 H 2.153 0.024 2 355 32 32 GLN HG3 H 2.189 0.024 2 356 32 32 GLN HE21 H 6.569 0.024 2 357 32 32 GLN HE22 H 7.286 0.024 2 358 32 32 GLN C C 174.014 0.15 1 359 32 32 GLN CA C 54.145 0.15 1 360 32 32 GLN CB C 32.332 0.15 1 361 32 32 GLN CG C 33.797 0.15 1 362 32 32 GLN N N 120.028 0.11 1 363 32 32 GLN NE2 N 111.360 0.11 1 364 33 33 PHE H H 9.122 0.024 1 365 33 33 PHE HA H 5.054 0.024 1 366 33 33 PHE HB2 H 2.495 0.024 2 367 33 33 PHE HB3 H 3.036 0.024 2 368 33 33 PHE HD1 H 7.244 0.024 3 369 33 33 PHE HD2 H 7.244 0.024 3 370 33 33 PHE HE1 H 7.190 0.024 3 371 33 33 PHE HE2 H 7.190 0.024 3 372 33 33 PHE HZ H 6.838 0.024 1 373 33 33 PHE C C 174.303 0.15 1 374 33 33 PHE CA C 55.983 0.15 1 375 33 33 PHE CB C 45.245 0.15 1 376 33 33 PHE CD1 C 132.332 0.15 3 377 33 33 PHE CE1 C 131.140 0.15 3 378 33 33 PHE CZ C 128.600 0.15 1 379 33 33 PHE N N 119.736 0.11 1 380 34 34 THR H H 9.062 0.024 1 381 34 34 THR HA H 5.026 0.024 1 382 34 34 THR HB H 3.928 0.024 1 383 34 34 THR HG2 H 1.013 0.024 1 384 34 34 THR C C 173.166 0.15 1 385 34 34 THR CA C 61.883 0.15 1 386 34 34 THR CB C 69.761 0.15 1 387 34 34 THR CG2 C 22.166 0.15 1 388 34 34 THR N N 116.955 0.11 1 389 35 35 LEU H H 9.011 0.024 1 390 35 35 LEU HA H 4.864 0.024 1 391 35 35 LEU HB2 H 1.560 0.024 2 392 35 35 LEU HB3 H 1.487 0.024 2 393 35 35 LEU HG H 1.566 0.024 1 394 35 35 LEU HD1 H 0.773 0.024 2 395 35 35 LEU HD2 H 0.798 0.024 2 396 35 35 LEU C C 175.390 0.15 1 397 35 35 LEU CA C 52.789 0.15 1 398 35 35 LEU CB C 45.915 0.15 1 399 35 35 LEU CG C 28.033 0.15 1 400 35 35 LEU CD1 C 25.165 0.15 2 401 35 35 LEU CD2 C 25.816 0.15 2 402 35 35 LEU N N 126.367 0.11 1 403 36 36 SER H H 8.702 0.024 1 404 36 36 SER HA H 4.603 0.024 1 405 36 36 SER HB2 H 3.891 0.024 2 406 36 36 SER HB3 H 4.483 0.024 2 407 36 36 SER C C 174.831 0.15 1 408 36 36 SER CA C 57.288 0.15 1 409 36 36 SER CB C 63.445 0.15 1 410 36 36 SER N N 117.353 0.11 1 411 37 37 CYS H H 8.661 0.024 1 412 37 37 CYS HA H 3.970 0.024 1 413 37 37 CYS HB2 H 2.809 0.024 2 414 37 37 CYS HB3 H 2.967 0.024 2 415 37 37 CYS CA C 62.468 0.15 1 416 37 37 CYS CB C 27.288 0.15 1 417 37 37 CYS N N 121.230 0.11 1 418 38 38 GLU H H 8.471 0.024 1 419 38 38 GLU HA H 3.598 0.024 1 420 38 38 GLU HB2 H 1.792 0.024 2 421 38 38 GLU HB3 H 2.153 0.024 2 422 38 38 GLU HG2 H 2.090 0.024 2 423 38 38 GLU C C 176.766 0.15 1 424 38 38 GLU CA C 59.906 0.15 1 425 38 38 GLU CB C 30.119 0.15 1 426 38 38 GLU CG C 35.495 0.15 1 427 38 38 GLU N N 119.793 0.11 1 428 39 39 LEU H H 7.660 0.024 1 429 39 39 LEU HA H 3.974 0.024 1 430 39 39 LEU HB2 H 1.532 0.024 2 431 39 39 LEU HB3 H 1.863 0.024 2 432 39 39 LEU HG H 1.721 0.024 1 433 39 39 LEU HD1 H 1.135 0.024 2 434 39 39 LEU HD2 H 0.932 0.024 2 435 39 39 LEU CA C 59.076 0.15 1 436 39 39 LEU CB C 41.598 0.15 1 437 39 39 LEU CG C 27.829 0.15 1 438 39 39 LEU CD1 C 26.066 0.15 2 439 39 39 LEU CD2 C 26.345 0.15 2 440 39 39 LEU N N 119.212 0.11 1 441 40 40 LEU H H 7.429 0.024 1 442 40 40 LEU HA H 3.911 0.024 1 443 40 40 LEU HB2 H 2.088 0.024 2 444 40 40 LEU HB3 H 1.273 0.024 2 445 40 40 LEU HG H 1.599 0.024 1 446 40 40 LEU HD1 H 0.685 0.024 2 447 40 40 LEU HD2 H 0.631 0.024 2 448 40 40 LEU CA C 58.006 0.15 1 449 40 40 LEU CB C 42.101 0.15 1 450 40 40 LEU CG C 27.338 0.15 1 451 40 40 LEU CD1 C 27.678 0.15 2 452 40 40 LEU CD2 C 24.229 0.15 2 453 40 40 LEU N N 114.494 0.11 1 454 41 41 ARG H H 8.314 0.024 1 455 41 41 ARG HA H 3.464 0.024 1 456 41 41 ARG HB2 H 1.065 0.024 2 457 41 41 ARG HB3 H 1.733 0.024 2 458 41 41 ARG HG2 H 0.745 0.024 2 459 41 41 ARG HG3 H 0.745 0.024 2 460 41 41 ARG HD2 H 2.185 0.024 2 461 41 41 ARG HD3 H 1.613 0.024 2 462 41 41 ARG HE H 10.350 0.024 1 463 41 41 ARG CA C 57.035 0.15 1 464 41 41 ARG CB C 28.588 0.15 1 465 41 41 ARG CG C 27.736 0.15 1 466 41 41 ARG CD C 39.624 0.15 1 467 41 41 ARG N N 119.491 0.11 1 468 41 41 ARG NE N 88.498 0.11 1 469 42 42 VAL H H 8.345 0.024 1 470 42 42 VAL HA H 3.664 0.024 1 471 42 42 VAL HB H 1.776 0.024 1 472 42 42 VAL HG1 H 0.458 0.024 2 473 42 42 VAL HG2 H 0.207 0.024 2 474 42 42 VAL C C 176.782 0.15 1 475 42 42 VAL CA C 63.941 0.15 1 476 42 42 VAL CB C 31.019 0.15 1 477 42 42 VAL CG1 C 19.753 0.15 2 478 42 42 VAL CG2 C 17.819 0.15 2 479 42 42 VAL N N 114.670 0.11 1 480 43 43 TYR H H 7.374 0.024 1 481 43 43 TYR HA H 4.490 0.024 1 482 43 43 TYR HB2 H 3.554 0.024 2 483 43 43 TYR HB3 H 2.694 0.024 2 484 43 43 TYR HD1 H 7.287 0.024 3 485 43 43 TYR HD2 H 7.287 0.024 3 486 43 43 TYR HE1 H 6.614 0.024 3 487 43 43 TYR HE2 H 6.614 0.024 3 488 43 43 TYR C C 173.386 0.15 1 489 43 43 TYR CA C 58.961 0.15 1 490 43 43 TYR CB C 37.133 0.15 1 491 43 43 TYR CD1 C 133.574 0.15 3 492 43 43 TYR CE1 C 118.165 0.15 3 493 43 43 TYR N N 118.547 0.11 1 494 44 44 SER H H 6.642 0.024 1 495 44 44 SER HA H 4.614 0.024 1 496 44 44 SER HB2 H 4.169 0.024 2 497 44 44 SER HB3 H 3.652 0.024 2 498 44 44 SER CA C 56.006 0.15 1 499 44 44 SER CB C 63.806 0.15 1 500 44 44 SER N N 113.176 0.11 1 501 45 45 PRO HA H 4.477 0.024 1 502 45 45 PRO HB2 H 2.306 0.024 2 503 45 45 PRO HB3 H 2.007 0.024 2 504 45 45 PRO HG2 H 1.633 0.024 2 505 45 45 PRO HG3 H 1.805 0.024 2 506 45 45 PRO HD2 H 3.358 0.024 2 507 45 45 PRO HD3 H 2.873 0.024 2 508 45 45 PRO C C 176.887 0.15 1 509 45 45 PRO CA C 63.010 0.15 1 510 45 45 PRO CB C 32.009 0.15 1 511 45 45 PRO CG C 27.456 0.15 1 512 45 45 PRO CD C 50.773 0.15 1 513 46 46 SER H H 8.342 0.024 1 514 46 46 SER HA H 4.518 0.024 1 515 46 46 SER HB2 H 3.851 0.024 2 516 46 46 SER HB3 H 3.851 0.024 2 517 46 46 SER C C 174.190 0.15 1 518 46 46 SER CA C 57.565 0.15 1 519 46 46 SER CB C 63.489 0.15 1 520 46 46 SER N N 115.586 0.11 1 521 47 47 ALA H H 8.410 0.024 1 522 47 47 ALA HA H 4.294 0.024 1 523 47 47 ALA HB H 1.393 0.024 1 524 47 47 ALA C C 177.476 0.15 1 525 47 47 ALA CA C 52.536 0.15 1 526 47 47 ALA CB C 19.176 0.15 1 527 47 47 ALA N N 126.917 0.11 1 528 48 48 GLU H H 8.284 0.024 1 529 48 48 GLU HA H 4.259 0.024 1 530 48 48 GLU HB2 H 1.921 0.024 2 531 48 48 GLU HB3 H 2.001 0.024 2 532 48 48 GLU HG2 H 2.278 0.024 2 533 48 48 GLU HG3 H 2.208 0.024 2 534 48 48 GLU C C 176.169 0.15 1 535 48 48 GLU CA C 56.502 0.15 1 536 48 48 GLU CB C 30.110 0.15 1 537 48 48 GLU CG C 36.175 0.15 1 538 48 48 GLU N N 119.202 0.11 1 539 49 49 VAL H H 8.066 0.024 1 540 49 49 VAL HA H 4.089 0.024 1 541 49 49 VAL HB H 1.987 0.024 1 542 49 49 VAL HG1 H 0.837 0.024 2 543 49 49 VAL HG2 H 0.795 0.024 2 544 49 49 VAL C C 175.740 0.15 1 545 49 49 VAL CA C 62.247 0.15 1 546 49 49 VAL CB C 32.836 0.15 1 547 49 49 VAL CG1 C 20.380 0.15 2 548 49 49 VAL CG2 C 20.887 0.15 2 549 49 49 VAL N N 119.910 0.11 1 550 50 50 HIS H H 8.470 0.024 1 551 50 50 HIS HA H 4.778 0.024 1 552 50 50 HIS HB2 H 3.109 0.024 2 553 50 50 HIS HB3 H 3.230 0.024 2 554 50 50 HIS HD2 H 7.162 0.024 1 555 50 50 HIS C C 175.060 0.15 1 556 50 50 HIS CA C 55.521 0.15 1 557 50 50 HIS CB C 29.628 0.15 1 558 50 50 HIS CD2 C 119.912 0.15 1 559 50 50 HIS N N 121.172 0.11 1 560 51 51 GLY H H 8.340 0.024 1 561 51 51 GLY HA2 H 3.957 0.024 2 562 51 51 GLY HA3 H 3.845 0.024 2 563 51 51 GLY CA C 45.400 0.15 1 564 51 51 GLY N N 109.448 0.11 1 565 52 52 HIS HA H 4.676 0.024 1 566 52 52 HIS HB2 H 3.138 0.024 2 567 52 52 HIS HB3 H 3.290 0.024 2 568 52 52 HIS HD2 H 7.182 0.024 1 569 52 52 HIS C C 174.766 0.15 1 570 52 52 HIS CA C 55.451 0.15 1 571 52 52 HIS CB C 29.131 0.15 1 572 52 52 HIS CD2 C 119.924 0.15 1 573 53 53 GLY H H 8.351 0.024 1 574 53 53 GLY HA2 H 4.006 0.024 2 575 53 53 GLY HA3 H 3.878 0.024 2 576 53 53 GLY CA C 44.951 0.15 1 577 53 53 GLY N N 108.889 0.11 1 578 54 54 ASN H H 8.266 0.024 1 579 54 54 ASN HA H 5.020 0.024 1 580 54 54 ASN HB2 H 2.621 0.024 2 581 54 54 ASN HB3 H 2.767 0.024 2 582 54 54 ASN HD21 H 6.948 0.024 2 583 54 54 ASN HD22 H 7.572 0.024 2 584 54 54 ASN CA C 51.010 0.15 1 585 54 54 ASN CB C 38.506 0.15 1 586 54 54 ASN N N 118.900 0.11 1 587 54 54 ASN ND2 N 112.880 0.11 1 588 55 55 PRO HA H 4.475 0.024 1 589 55 55 PRO HB2 H 1.852 0.024 2 590 55 55 PRO HB3 H 2.216 0.024 2 591 55 55 PRO HG2 H 1.984 0.024 2 592 55 55 PRO HG3 H 1.984 0.024 2 593 55 55 PRO HD2 H 3.802 0.024 2 594 55 55 PRO HD3 H 3.664 0.024 2 595 55 55 PRO C C 176.671 0.15 1 596 55 55 PRO CA C 62.806 0.15 1 597 55 55 PRO CB C 31.999 0.15 1 598 55 55 PRO CG C 27.339 0.15 1 599 55 55 PRO CD C 50.356 0.15 1 600 56 56 VAL H H 8.323 0.024 1 601 56 56 VAL HA H 3.922 0.024 1 602 56 56 VAL HB H 1.973 0.024 1 603 56 56 VAL HG1 H 0.896 0.024 2 604 56 56 VAL HG2 H 0.869 0.024 2 605 56 56 VAL C C 175.573 0.15 1 606 56 56 VAL CA C 62.056 0.15 1 607 56 56 VAL CB C 32.642 0.15 1 608 56 56 VAL CG1 C 20.850 0.15 2 609 56 56 VAL CG2 C 20.812 0.15 2 610 56 56 VAL N N 121.651 0.11 1 611 57 57 LEU H H 8.410 0.024 1 612 57 57 LEU HA H 4.196 0.024 1 613 57 57 LEU HB2 H 1.674 0.024 2 614 57 57 LEU HB3 H 1.274 0.024 2 615 57 57 LEU HG H 1.214 0.024 1 616 57 57 LEU HD1 H 0.758 0.024 2 617 57 57 LEU HD2 H 0.557 0.024 2 618 57 57 LEU C C 175.099 0.15 1 619 57 57 LEU CA C 54.496 0.15 1 620 57 57 LEU CB C 42.568 0.15 1 621 57 57 LEU CG C 26.390 0.15 1 622 57 57 LEU CD1 C 23.833 0.15 2 623 57 57 LEU CD2 C 26.007 0.15 2 624 57 57 LEU N N 128.253 0.11 1 625 58 58 VAL H H 8.588 0.024 1 626 58 58 VAL HA H 4.073 0.024 1 627 58 58 VAL HB H 1.808 0.024 1 628 58 58 VAL HG1 H 0.924 0.024 2 629 58 58 VAL HG2 H 0.732 0.024 2 630 58 58 VAL C C 175.341 0.15 1 631 58 58 VAL CA C 62.470 0.15 1 632 58 58 VAL CB C 31.743 0.15 1 633 58 58 VAL CG1 C 21.359 0.15 2 634 58 58 VAL CG2 C 23.252 0.15 2 635 58 58 VAL N N 129.680 0.11 1 636 59 59 THR H H 8.264 0.024 1 637 59 59 THR HA H 4.268 0.024 1 638 59 59 THR HB H 4.042 0.024 1 639 59 59 THR HG2 H 0.885 0.024 1 640 59 59 THR C C 173.659 0.15 1 641 59 59 THR CA C 60.138 0.15 1 642 59 59 THR CB C 70.425 0.15 1 643 59 59 THR CG2 C 22.413 0.15 1 644 59 59 THR N N 116.769 0.11 1 645 60 60 HIS H H 8.484 0.024 1 646 60 60 HIS HA H 3.992 0.024 1 647 60 60 HIS HB2 H 3.539 0.024 2 648 60 60 HIS HB3 H 3.402 0.024 2 649 60 60 HIS HD2 H 7.355 0.024 1 650 60 60 HIS C C 176.178 0.15 1 651 60 60 HIS CA C 57.075 0.15 1 652 60 60 HIS CB C 25.799 0.15 1 653 60 60 HIS CD2 C 122.668 0.15 1 654 60 60 HIS N N 108.627 0.11 1 655 61 61 LYS H H 8.919 0.024 1 656 61 61 LYS HA H 4.762 0.024 1 657 61 61 LYS HB2 H 1.892 0.024 2 658 61 61 LYS HB3 H 1.858 0.024 2 659 61 61 LYS HG2 H 1.815 0.024 2 660 61 61 LYS HG3 H 1.892 0.024 2 661 61 61 LYS HD2 H 1.798 0.024 2 662 61 61 LYS HD3 H 1.520 0.024 2 663 61 61 LYS HE2 H 3.272 0.024 2 664 61 61 LYS HE3 H 3.141 0.024 2 665 61 61 LYS CA C 53.300 0.15 1 666 61 61 LYS CB C 30.321 0.15 1 667 61 61 LYS CG C 30.137 0.15 1 668 61 61 LYS CD C 27.852 0.15 1 669 61 61 LYS CE C 43.414 0.15 1 670 61 61 LYS N N 115.423 0.11 1 671 62 62 LYS H H 8.502 0.024 1 672 62 62 LYS HA H 4.112 0.024 1 673 62 62 LYS HB2 H 1.894 0.024 2 674 62 62 LYS HB3 H 1.467 0.024 2 675 62 62 LYS HG2 H 1.460 0.024 2 676 62 62 LYS HG3 H 1.460 0.024 2 677 62 62 LYS HD2 H 1.601 0.024 2 678 62 62 LYS HD3 H 1.633 0.024 2 679 62 62 LYS HE2 H 2.963 0.024 2 680 62 62 LYS HE3 H 2.963 0.024 2 681 62 62 LYS C C 177.836 0.15 1 682 62 62 LYS CA C 59.696 0.15 1 683 62 62 LYS CB C 33.636 0.15 1 684 62 62 LYS CG C 24.867 0.15 1 685 62 62 LYS CD C 30.195 0.15 1 686 62 62 LYS CE C 41.937 0.15 1 687 62 62 LYS N N 119.978 0.11 1 688 63 63 ASN H H 8.741 0.024 1 689 63 63 ASN HA H 4.855 0.024 1 690 63 63 ASN HB2 H 3.026 0.024 2 691 63 63 ASN HB3 H 2.667 0.024 2 692 63 63 ASN HD21 H 6.920 0.024 2 693 63 63 ASN HD22 H 7.476 0.024 2 694 63 63 ASN C C 174.976 0.15 1 695 63 63 ASN CA C 51.816 0.15 1 696 63 63 ASN CB C 38.336 0.15 1 697 63 63 ASN N N 113.422 0.11 1 698 63 63 ASN ND2 N 110.041 0.11 1 699 64 64 VAL H H 7.672 0.024 1 700 64 64 VAL HA H 4.174 0.024 1 701 64 64 VAL HB H 2.156 0.024 1 702 64 64 VAL HG1 H 0.799 0.024 2 703 64 64 VAL HG2 H 1.275 0.024 2 704 64 64 VAL C C 171.906 0.15 1 705 64 64 VAL CA C 62.846 0.15 1 706 64 64 VAL CB C 32.151 0.15 1 707 64 64 VAL CG1 C 20.735 0.15 2 708 64 64 VAL CG2 C 23.016 0.15 2 709 64 64 VAL N N 122.718 0.11 1 710 65 65 ASN H H 9.003 0.024 1 711 65 65 ASN HA H 5.264 0.024 1 712 65 65 ASN HB2 H 2.884 0.024 2 713 65 65 ASN HB3 H 2.578 0.024 2 714 65 65 ASN HD21 H 7.798 0.024 2 715 65 65 ASN HD22 H 7.217 0.024 2 716 65 65 ASN CA C 49.267 0.15 1 717 65 65 ASN CB C 42.892 0.15 1 718 65 65 ASN N N 124.370 0.11 1 719 65 65 ASN ND2 N 109.918 0.11 1 720 66 66 ILE H H 8.414 0.024 1 721 66 66 ILE HA H 4.050 0.024 1 722 66 66 ILE HB H 1.389 0.024 1 723 66 66 ILE HG12 H -0.134 0.024 2 724 66 66 ILE HG13 H 1.528 0.024 2 725 66 66 ILE HG2 H 0.482 0.024 1 726 66 66 ILE HD1 H 0.608 0.024 1 727 66 66 ILE C C 174.385 0.15 1 728 66 66 ILE CA C 61.230 0.15 1 729 66 66 ILE CB C 39.650 0.15 1 730 66 66 ILE CG1 C 29.807 0.15 1 731 66 66 ILE CG2 C 18.405 0.15 1 732 66 66 ILE CD1 C 15.360 0.15 1 733 66 66 ILE N N 120.497 0.11 1 734 67 67 ASN H H 9.202 0.024 1 735 67 67 ASN HA H 4.781 0.024 1 736 67 67 ASN HB2 H 2.382 0.024 2 737 67 67 ASN HB3 H 2.786 0.024 2 738 67 67 ASN HD21 H 6.935 0.024 2 739 67 67 ASN HD22 H 7.423 0.024 2 740 67 67 ASN C C 175.302 0.15 1 741 67 67 ASN CA C 52.704 0.15 1 742 67 67 ASN CB C 39.685 0.15 1 743 67 67 ASN N N 123.600 0.11 1 744 67 67 ASN ND2 N 108.461 0.11 1 745 68 68 ALA H H 7.561 0.024 1 746 68 68 ALA HA H 4.467 0.024 1 747 68 68 ALA HB H 1.257 0.024 1 748 68 68 ALA C C 173.501 0.15 1 749 68 68 ALA CA C 51.859 0.15 1 750 68 68 ALA CB C 21.502 0.15 1 751 68 68 ALA N N 120.204 0.11 1 752 69 69 ILE H H 8.332 0.024 1 753 69 69 ILE HA H 4.448 0.024 1 754 69 69 ILE HB H 1.634 0.024 1 755 69 69 ILE HG12 H 1.401 0.024 2 756 69 69 ILE HG13 H 0.687 0.024 2 757 69 69 ILE HG2 H 0.687 0.024 1 758 69 69 ILE HD1 H 0.683 0.024 1 759 69 69 ILE C C 175.177 0.15 1 760 69 69 ILE CA C 60.610 0.15 1 761 69 69 ILE CB C 39.974 0.15 1 762 69 69 ILE CG1 C 26.853 0.15 1 763 69 69 ILE CG2 C 17.503 0.15 1 764 69 69 ILE CD1 C 14.561 0.15 1 765 69 69 ILE N N 119.574 0.11 1 766 70 70 THR H H 8.932 0.024 1 767 70 70 THR HA H 4.948 0.024 1 768 70 70 THR HB H 3.930 0.024 1 769 70 70 THR HG2 H 1.187 0.024 1 770 70 70 THR CA C 58.688 0.15 1 771 70 70 THR CB C 70.916 0.15 1 772 70 70 THR CG2 C 21.521 0.15 1 773 70 70 THR N N 124.234 0.11 1 774 71 71 PRO HA H 4.534 0.024 1 775 71 71 PRO HB2 H 2.479 0.024 2 776 71 71 PRO HB3 H 2.479 0.024 2 777 71 71 PRO HG2 H 2.236 0.024 2 778 71 71 PRO HG3 H 1.977 0.024 2 779 71 71 PRO HD2 H 3.971 0.024 2 780 71 71 PRO HD3 H 3.886 0.024 2 781 71 71 PRO C C 175.546 0.15 1 782 71 71 PRO CA C 63.606 0.15 1 783 71 71 PRO CB C 32.371 0.15 1 784 71 71 PRO CG C 27.486 0.15 1 785 71 71 PRO CD C 51.468 0.15 1 786 72 72 VAL H H 7.944 0.024 1 787 72 72 VAL HA H 3.951 0.024 1 788 72 72 VAL HB H 1.330 0.024 1 789 72 72 VAL HG1 H 0.705 0.024 2 790 72 72 VAL HG2 H 0.704 0.024 2 791 72 72 VAL C C 174.086 0.15 1 792 72 72 VAL CA C 61.498 0.15 1 793 72 72 VAL CB C 32.477 0.15 1 794 72 72 VAL CG1 C 20.381 0.15 2 795 72 72 VAL CG2 C 20.470 0.15 2 796 72 72 VAL N N 124.721 0.11 1 797 73 73 GLY H H 8.413 0.024 1 798 73 73 GLY HA2 H 3.703 0.024 2 799 73 73 GLY HA3 H 3.852 0.024 2 800 73 73 GLY CA C 46.256 0.15 1 801 73 73 GLY N N 112.665 0.11 1 802 74 74 ASN H H 8.497 0.024 1 803 74 74 ASN HA H 5.011 0.024 1 804 74 74 ASN HB2 H 2.933 0.024 2 805 74 74 ASN HB3 H 2.771 0.024 2 806 74 74 ASN HD21 H 6.906 0.024 2 807 74 74 ASN HD22 H 7.563 0.024 2 808 74 74 ASN C C 175.911 0.15 1 809 74 74 ASN CA C 52.040 0.15 1 810 74 74 ASN CB C 38.859 0.15 1 811 74 74 ASN N N 121.749 0.11 1 812 74 74 ASN ND2 N 110.420 0.11 1 813 75 75 TYR H H 7.522 0.024 1 814 75 75 TYR HA H 4.055 0.024 1 815 75 75 TYR HB2 H 2.901 0.024 2 816 75 75 TYR HB3 H 2.765 0.024 2 817 75 75 TYR HD1 H 7.023 0.024 3 818 75 75 TYR HD2 H 7.023 0.024 3 819 75 75 TYR HE1 H 6.746 0.024 3 820 75 75 TYR HE2 H 6.746 0.024 3 821 75 75 TYR C C 172.628 0.15 1 822 75 75 TYR CA C 55.462 0.15 1 823 75 75 TYR CB C 39.722 0.15 1 824 75 75 TYR CD1 C 133.851 0.15 3 825 75 75 TYR CE1 C 117.874 0.15 3 826 75 75 TYR N N 113.839 0.11 1 827 76 76 ALA H H 6.690 0.024 1 828 76 76 ALA HA H 4.132 0.024 1 829 76 76 ALA HB H 0.827 0.024 1 830 76 76 ALA C C 175.794 0.15 1 831 76 76 ALA CA C 50.992 0.15 1 832 76 76 ALA CB C 22.498 0.15 1 833 76 76 ALA N N 120.175 0.11 1 834 77 77 VAL H H 8.087 0.024 1 835 77 77 VAL HA H 4.880 0.024 1 836 77 77 VAL HB H 1.914 0.024 1 837 77 77 VAL HG1 H 0.850 0.024 2 838 77 77 VAL HG2 H 0.957 0.024 2 839 77 77 VAL C C 173.478 0.15 1 840 77 77 VAL CA C 59.146 0.15 1 841 77 77 VAL CB C 35.610 0.15 1 842 77 77 VAL CG1 C 18.619 0.15 2 843 77 77 VAL CG2 C 21.915 0.15 2 844 77 77 VAL N N 111.101 0.11 1 845 78 78 LYS H H 9.145 0.024 1 846 78 78 LYS HA H 5.119 0.024 1 847 78 78 LYS HB2 H 1.699 0.024 2 848 78 78 LYS HB3 H 1.492 0.024 2 849 78 78 LYS HG2 H 1.310 0.024 2 850 78 78 LYS HG3 H 1.145 0.024 2 851 78 78 LYS HD2 H 1.616 0.024 2 852 78 78 LYS HD3 H 1.616 0.024 2 853 78 78 LYS HE2 H 2.781 0.024 2 854 78 78 LYS HE3 H 2.816 0.024 2 855 78 78 LYS CA C 54.921 0.15 1 856 78 78 LYS CB C 33.767 0.15 1 857 78 78 LYS CG C 24.422 0.15 1 858 78 78 LYS CD C 29.107 0.15 1 859 78 78 LYS CE C 41.566 0.15 1 860 78 78 LYS N N 123.179 0.11 1 861 79 79 LEU HA H 4.698 0.024 1 862 79 79 LEU HB2 H 0.323 0.024 2 863 79 79 LEU HB3 H 1.663 0.024 2 864 79 79 LEU HG H 1.268 0.024 1 865 79 79 LEU HD1 H 0.092 0.024 2 866 79 79 LEU HD2 H 0.551 0.024 2 867 79 79 LEU CA C 52.895 0.15 1 868 79 79 LEU CB C 42.110 0.15 1 869 79 79 LEU CG C 26.946 0.15 1 870 79 79 LEU CD1 C 24.875 0.15 2 871 79 79 LEU CD2 C 24.646 0.15 2 872 80 80 VAL H H 8.258 0.024 1 873 80 80 VAL HA H 4.434 0.024 1 874 80 80 VAL HB H 2.009 0.024 1 875 80 80 VAL HG1 H 0.980 0.024 2 876 80 80 VAL HG2 H 0.859 0.024 2 877 80 80 VAL C C 175.786 0.15 1 878 80 80 VAL CA C 61.746 0.15 1 879 80 80 VAL CB C 31.893 0.15 1 880 80 80 VAL CG1 C 21.256 0.15 2 881 80 80 VAL CG2 C 20.033 0.15 2 882 80 80 VAL N N 121.989 0.11 1 883 81 81 PHE H H 8.833 0.024 1 884 81 81 PHE HA H 5.277 0.024 1 885 81 81 PHE HB2 H 3.141 0.024 2 886 81 81 PHE HB3 H 3.865 0.024 2 887 81 81 PHE HZ H 6.900 0.024 1 888 81 81 PHE CA C 57.693 0.15 1 889 81 81 PHE CB C 41.916 0.15 1 890 81 81 PHE CZ C 129.000 0.15 1 891 81 81 PHE N N 125.256 0.11 1 892 82 82 ASP H H 9.227 0.024 1 893 82 82 ASP HA H 4.414 0.024 1 894 82 82 ASP HB2 H 3.257 0.024 2 895 82 82 ASP HB3 H 2.557 0.024 2 896 82 82 ASP C C 175.456 0.15 1 897 82 82 ASP CA C 54.486 0.15 1 898 82 82 ASP CB C 39.401 0.15 1 899 82 82 ASP N N 120.806 0.11 1 900 83 83 ASP H H 7.952 0.024 1 901 83 83 ASP HA H 4.744 0.024 1 902 83 83 ASP HB2 H 2.661 0.024 2 903 83 83 ASP HB3 H 3.093 0.024 2 904 83 83 ASP C C 177.516 0.15 1 905 83 83 ASP CA C 52.886 0.15 1 906 83 83 ASP CB C 40.033 0.15 1 907 83 83 ASP N N 117.043 0.11 1 908 84 84 GLY H H 7.970 0.024 1 909 84 84 GLY HA2 H 4.392 0.024 2 910 84 84 GLY HA3 H 3.756 0.024 2 911 84 84 GLY CA C 44.710 0.15 1 912 84 84 GLY N N 108.061 0.11 1 913 85 85 HIS H H 8.360 0.024 1 914 85 85 HIS HA H 4.691 0.024 1 915 85 85 HIS HB2 H 2.948 0.024 2 916 85 85 HIS HB3 H 3.520 0.024 2 917 85 85 HIS CA C 57.670 0.15 1 918 85 85 HIS CB C 30.210 0.15 1 919 85 85 HIS N N 121.665 0.11 1 920 86 86 ASP H H 8.230 0.024 1 921 86 86 ASP HA H 5.258 0.024 1 922 86 86 ASP HB2 H 2.979 0.024 2 923 86 86 ASP HB3 H 2.526 0.024 2 924 86 86 ASP CA C 52.856 0.15 1 925 86 86 ASP CB C 42.012 0.15 1 926 86 86 ASP N N 126.695 0.11 1 927 87 87 THR HA H 4.247 0.024 1 928 87 87 THR HB H 4.442 0.024 1 929 87 87 THR HG2 H 1.332 0.024 1 930 87 87 THR C C 175.396 0.15 1 931 87 87 THR CA C 60.732 0.15 1 932 87 87 THR CB C 69.805 0.15 1 933 87 87 THR CG2 C 22.007 0.15 1 934 88 88 GLY H H 8.875 0.024 1 935 88 88 GLY HA2 H 3.903 0.024 2 936 88 88 GLY HA3 H 3.803 0.024 2 937 88 88 GLY CA C 46.163 0.15 1 938 88 88 GLY N N 112.645 0.11 1 939 89 89 LEU H H 8.272 0.024 1 940 89 89 LEU HA H 4.626 0.024 1 941 89 89 LEU HB2 H 1.454 0.024 2 942 89 89 LEU HB3 H 1.566 0.024 2 943 89 89 LEU HG H 1.354 0.024 1 944 89 89 LEU HD1 H 0.810 0.024 2 945 89 89 LEU HD2 H 0.779 0.024 2 946 89 89 LEU C C 175.347 0.15 1 947 89 89 LEU CA C 53.998 0.15 1 948 89 89 LEU CB C 42.358 0.15 1 949 89 89 LEU CG C 27.417 0.15 1 950 89 89 LEU CD1 C 24.939 0.15 2 951 89 89 LEU CD2 C 24.946 0.15 2 952 89 89 LEU N N 127.240 0.11 1 953 90 90 TYR H H 9.333 0.024 1 954 90 90 TYR HA H 4.490 0.024 1 955 90 90 TYR HB2 H 3.244 0.024 2 956 90 90 TYR HB3 H 2.586 0.024 2 957 90 90 TYR HD1 H 7.094 0.024 3 958 90 90 TYR HD2 H 7.094 0.024 3 959 90 90 TYR HE1 H 6.977 0.024 3 960 90 90 TYR HE2 H 6.977 0.024 3 961 90 90 TYR C C 174.493 0.15 1 962 90 90 TYR CA C 56.894 0.15 1 963 90 90 TYR CB C 37.435 0.15 1 964 90 90 TYR CD1 C 133.472 0.15 3 965 90 90 TYR CE1 C 117.837 0.15 3 966 90 90 TYR N N 125.955 0.11 1 967 91 91 SER H H 7.648 0.024 1 968 91 91 SER HA H 4.819 0.024 1 969 91 91 SER HB2 H 4.591 0.024 2 970 91 91 SER HB3 H 4.123 0.024 2 971 91 91 SER C C 174.896 0.15 1 972 91 91 SER CA C 56.836 0.15 1 973 91 91 SER CB C 64.937 0.15 1 974 91 91 SER N N 117.398 0.11 1 975 92 92 TRP H H 7.998 0.024 1 976 92 92 TRP HA H 5.142 0.024 1 977 92 92 TRP HB2 H 3.828 0.024 2 978 92 92 TRP HB3 H 3.729 0.024 2 979 92 92 TRP HD1 H 7.628 0.024 1 980 92 92 TRP HE1 H 10.368 0.024 1 981 92 92 TRP HE3 H 7.400 0.024 1 982 92 92 TRP HZ2 H 7.303 0.024 1 983 92 92 TRP HZ3 H 6.760 0.024 1 984 92 92 TRP HH2 H 6.787 0.024 1 985 92 92 TRP C C 177.876 0.15 1 986 92 92 TRP CA C 59.114 0.15 1 987 92 92 TRP CB C 30.386 0.15 1 988 92 92 TRP CD1 C 126.906 0.15 1 989 92 92 TRP CE3 C 122.300 0.15 1 990 92 92 TRP CZ2 C 115.737 0.15 1 991 92 92 TRP CZ3 C 120.962 0.15 1 992 92 92 TRP CH2 C 124.242 0.15 1 993 92 92 TRP N N 119.359 0.11 1 994 92 92 TRP NE1 N 131.137 0.11 1 995 93 93 LYS H H 8.498 0.024 1 996 93 93 LYS HA H 4.198 0.024 1 997 93 93 LYS HB2 H 1.872 0.024 2 998 93 93 LYS HB3 H 2.043 0.024 2 999 93 93 LYS HG2 H 1.504 0.024 2 1000 93 93 LYS HG3 H 1.540 0.024 2 1001 93 93 LYS HD2 H 1.831 0.024 2 1002 93 93 LYS HE2 H 3.040 0.024 2 1003 93 93 LYS HE3 H 3.084 0.024 2 1004 93 93 LYS C C 177.831 0.15 1 1005 93 93 LYS CA C 59.495 0.15 1 1006 93 93 LYS CB C 32.739 0.15 1 1007 93 93 LYS CG C 24.826 0.15 1 1008 93 93 LYS CD C 28.977 0.15 1 1009 93 93 LYS CE C 42.268 0.15 1 1010 93 93 LYS N N 117.984 0.11 1 1011 94 94 VAL H H 7.711 0.024 1 1012 94 94 VAL HA H 3.944 0.024 1 1013 94 94 VAL HB H 2.416 0.024 1 1014 94 94 VAL HG1 H 1.142 0.024 2 1015 94 94 VAL HG2 H 1.237 0.024 2 1016 94 94 VAL C C 178.685 0.15 1 1017 94 94 VAL CA C 66.027 0.15 1 1018 94 94 VAL CB C 31.887 0.15 1 1019 94 94 VAL CG1 C 21.294 0.15 2 1020 94 94 VAL CG2 C 23.314 0.15 2 1021 94 94 VAL N N 119.858 0.11 1 1022 95 95 LEU H H 8.658 0.024 1 1023 95 95 LEU HA H 4.111 0.024 1 1024 95 95 LEU HB2 H 1.442 0.024 2 1025 95 95 LEU HB3 H 2.296 0.024 2 1026 95 95 LEU HG H 2.024 0.024 1 1027 95 95 LEU HD1 H 0.717 0.024 2 1028 95 95 LEU HD2 H 1.003 0.024 2 1029 95 95 LEU C C 177.877 0.15 1 1030 95 95 LEU CA C 58.151 0.15 1 1031 95 95 LEU CB C 41.772 0.15 1 1032 95 95 LEU CG C 27.168 0.15 1 1033 95 95 LEU CD1 C 22.801 0.15 2 1034 95 95 LEU CD2 C 25.645 0.15 2 1035 95 95 LEU N N 117.010 0.11 1 1036 96 96 TYR H H 9.010 0.024 1 1037 96 96 TYR HA H 3.699 0.024 1 1038 96 96 TYR HB2 H 2.955 0.024 2 1039 96 96 TYR HB3 H 2.840 0.024 2 1040 96 96 TYR HD1 H 5.976 0.024 3 1041 96 96 TYR HD2 H 5.976 0.024 3 1042 96 96 TYR HE1 H 6.588 0.024 3 1043 96 96 TYR HE2 H 6.588 0.024 3 1044 96 96 TYR C C 178.255 0.15 1 1045 96 96 TYR CA C 62.349 0.15 1 1046 96 96 TYR CB C 37.589 0.15 1 1047 96 96 TYR CD1 C 132.156 0.15 3 1048 96 96 TYR CE1 C 117.205 0.15 3 1049 96 96 TYR N N 119.455 0.11 1 1050 97 97 ASP H H 8.628 0.024 1 1051 97 97 ASP HA H 4.048 0.024 1 1052 97 97 ASP HB2 H 2.656 0.024 2 1053 97 97 ASP HB3 H 2.841 0.024 2 1054 97 97 ASP C C 178.010 0.15 1 1055 97 97 ASP CA C 57.504 0.15 1 1056 97 97 ASP CB C 40.203 0.15 1 1057 97 97 ASP N N 122.888 0.11 1 1058 98 98 LEU H H 8.203 0.024 1 1059 98 98 LEU HA H 3.713 0.024 1 1060 98 98 LEU HB2 H 1.119 0.024 2 1061 98 98 LEU HB3 H 1.746 0.024 2 1062 98 98 LEU HG H 1.881 0.024 1 1063 98 98 LEU HD1 H 0.844 0.024 2 1064 98 98 LEU HD2 H 0.636 0.024 2 1065 98 98 LEU C C 177.119 0.15 1 1066 98 98 LEU CA C 57.048 0.15 1 1067 98 98 LEU CB C 42.293 0.15 1 1068 98 98 LEU CG C 26.684 0.15 1 1069 98 98 LEU CD1 C 25.817 0.15 2 1070 98 98 LEU CD2 C 24.122 0.15 2 1071 98 98 LEU N N 118.039 0.11 1 1072 99 99 ALA H H 8.047 0.024 1 1073 99 99 ALA HA H 3.575 0.024 1 1074 99 99 ALA HB H 0.615 0.024 1 1075 99 99 ALA C C 179.587 0.15 1 1076 99 99 ALA CA C 54.465 0.15 1 1077 99 99 ALA CB C 17.447 0.15 1 1078 99 99 ALA N N 115.886 0.11 1 1079 100 100 SER H H 7.964 0.024 1 1080 100 100 SER HA H 3.637 0.024 1 1081 100 100 SER HB2 H 3.044 0.024 2 1082 100 100 SER HB3 H 3.558 0.024 2 1083 100 100 SER C C 174.780 0.15 1 1084 100 100 SER CA C 60.624 0.15 1 1085 100 100 SER CB C 62.847 0.15 1 1086 100 100 SER N N 110.313 0.11 1 1087 101 101 ASN H H 7.229 0.024 1 1088 101 101 ASN HA H 5.255 0.024 1 1089 101 101 ASN HB2 H 3.022 0.024 2 1090 101 101 ASN HB3 H 2.542 0.024 2 1091 101 101 ASN HD21 H 6.929 0.024 2 1092 101 101 ASN HD22 H 7.815 0.024 2 1093 101 101 ASN C C 175.401 0.15 1 1094 101 101 ASN CA C 52.464 0.15 1 1095 101 101 ASN CB C 38.950 0.15 1 1096 101 101 ASN N N 117.306 0.11 1 1097 101 101 ASN ND2 N 116.234 0.11 1 1098 102 102 GLN H H 6.828 0.024 1 1099 102 102 GLN HA H 3.980 0.024 1 1100 102 102 GLN HB2 H 2.172 0.024 2 1101 102 102 GLN HB3 H 2.463 0.024 2 1102 102 102 GLN HG2 H 2.570 0.024 2 1103 102 102 GLN HG3 H 2.241 0.024 2 1104 102 102 GLN HE21 H 7.572 0.024 2 1105 102 102 GLN HE22 H 7.274 0.024 2 1106 102 102 GLN CA C 60.484 0.15 1 1107 102 102 GLN CB C 29.492 0.15 1 1108 102 102 GLN CG C 33.667 0.15 1 1109 102 102 GLN N N 117.106 0.11 1 1110 102 102 GLN NE2 N 109.656 0.11 1 1111 103 103 VAL H H 8.311 0.024 1 1112 103 103 VAL HA H 3.893 0.024 1 1113 103 103 VAL HB H 2.056 0.024 1 1114 103 103 VAL HG1 H 1.143 0.024 2 1115 103 103 VAL HG2 H 1.071 0.024 2 1116 103 103 VAL C C 178.106 0.15 1 1117 103 103 VAL CA C 67.286 0.15 1 1118 103 103 VAL CB C 31.102 0.15 1 1119 103 103 VAL CG1 C 22.947 0.15 2 1120 103 103 VAL CG2 C 20.756 0.15 2 1121 103 103 VAL N N 121.759 0.11 1 1122 104 104 ASP H H 8.144 0.024 1 1123 104 104 ASP HA H 4.498 0.024 1 1124 104 104 ASP HB2 H 2.660 0.024 2 1125 104 104 ASP HB3 H 2.660 0.024 2 1126 104 104 ASP C C 179.510 0.15 1 1127 104 104 ASP CA C 57.176 0.15 1 1128 104 104 ASP CB C 40.609 0.15 1 1129 104 104 ASP N N 120.417 0.11 1 1130 105 105 LEU H H 8.571 0.024 1 1131 105 105 LEU HA H 4.145 0.024 1 1132 105 105 LEU HB2 H 0.988 0.024 2 1133 105 105 LEU HB3 H 1.563 0.024 2 1134 105 105 LEU HG H 1.642 0.024 1 1135 105 105 LEU HD1 H 0.578 0.024 2 1136 105 105 LEU HD2 H 0.534 0.024 2 1137 105 105 LEU C C 181.531 0.15 1 1138 105 105 LEU CA C 57.376 0.15 1 1139 105 105 LEU CB C 40.806 0.15 1 1140 105 105 LEU CG C 26.362 0.15 1 1141 105 105 LEU CD1 C 21.331 0.15 2 1142 105 105 LEU CD2 C 27.203 0.15 2 1143 105 105 LEU N N 118.627 0.11 1 1144 106 106 TRP H H 9.049 0.024 1 1145 106 106 TRP HA H 4.960 0.024 1 1146 106 106 TRP HB2 H 3.626 0.024 2 1147 106 106 TRP HB3 H 3.606 0.024 2 1148 106 106 TRP HD1 H 7.423 0.024 1 1149 106 106 TRP HE1 H 10.390 0.024 1 1150 106 106 TRP HE3 H 7.535 0.024 1 1151 106 106 TRP HZ2 H 7.384 0.024 1 1152 106 106 TRP HZ3 H 6.598 0.024 1 1153 106 106 TRP HH2 H 7.275 0.024 1 1154 106 106 TRP C C 176.644 0.15 1 1155 106 106 TRP CA C 59.677 0.15 1 1156 106 106 TRP CB C 30.146 0.15 1 1157 106 106 TRP CD1 C 127.503 0.15 1 1158 106 106 TRP CE3 C 120.049 0.15 1 1159 106 106 TRP CZ2 C 114.485 0.15 1 1160 106 106 TRP CZ3 C 120.962 0.15 1 1161 106 106 TRP CH2 C 123.637 0.15 1 1162 106 106 TRP N N 125.685 0.11 1 1163 106 106 TRP NE1 N 129.317 0.11 1 1164 107 107 GLU H H 8.292 0.024 1 1165 107 107 GLU HA H 3.937 0.024 1 1166 107 107 GLU HB2 H 2.221 0.024 2 1167 107 107 GLU HB3 H 2.153 0.024 2 1168 107 107 GLU HG2 H 2.515 0.024 2 1169 107 107 GLU HG3 H 2.515 0.024 2 1170 107 107 GLU C C 179.735 0.15 1 1171 107 107 GLU CA C 59.352 0.15 1 1172 107 107 GLU CB C 28.636 0.15 1 1173 107 107 GLU CG C 35.849 0.15 1 1174 107 107 GLU N N 117.407 0.11 1 1175 108 108 ASN H H 8.500 0.024 1 1176 108 108 ASN HA H 4.442 0.024 1 1177 108 108 ASN HB2 H 3.003 0.024 2 1178 108 108 ASN HB3 H 2.784 0.024 2 1179 108 108 ASN HD21 H 7.031 0.024 2 1180 108 108 ASN HD22 H 7.734 0.024 2 1181 108 108 ASN C C 177.097 0.15 1 1182 108 108 ASN CA C 56.571 0.15 1 1183 108 108 ASN CB C 39.302 0.15 1 1184 108 108 ASN N N 117.595 0.11 1 1185 108 108 ASN ND2 N 112.502 0.11 1 1186 109 109 TYR H H 7.757 0.024 1 1187 109 109 TYR HA H 4.135 0.024 1 1188 109 109 TYR HB2 H 2.978 0.024 2 1189 109 109 TYR HB3 H 3.104 0.024 2 1190 109 109 TYR HE1 H 6.616 0.024 3 1191 109 109 TYR HE2 H 6.616 0.024 3 1192 109 109 TYR CA C 60.961 0.15 1 1193 109 109 TYR CB C 37.628 0.15 1 1194 109 109 TYR CE1 C 118.154 0.15 3 1195 109 109 TYR N N 121.066 0.11 1 1196 110 110 LEU H H 8.134 0.024 1 1197 110 110 LEU HA H 3.354 0.024 1 1198 110 110 LEU HB2 H 1.090 0.024 2 1199 110 110 LEU HB3 H 1.700 0.024 2 1200 110 110 LEU HG H 0.946 0.024 1 1201 110 110 LEU HD1 H 0.402 0.024 2 1202 110 110 LEU HD2 H 0.690 0.024 2 1203 110 110 LEU C C 180.036 0.15 1 1204 110 110 LEU CA C 57.446 0.15 1 1205 110 110 LEU CB C 40.653 0.15 1 1206 110 110 LEU CG C 25.530 0.15 1 1207 110 110 LEU CD1 C 21.740 0.15 2 1208 110 110 LEU CD2 C 25.440 0.15 2 1209 110 110 LEU N N 117.246 0.11 1 1210 111 111 ALA H H 8.092 0.024 1 1211 111 111 ALA HA H 3.974 0.024 1 1212 111 111 ALA HB H 1.490 0.024 1 1213 111 111 ALA C C 180.976 0.15 1 1214 111 111 ALA CA C 54.932 0.15 1 1215 111 111 ALA CB C 17.706 0.15 1 1216 111 111 ALA N N 120.953 0.11 1 1217 112 112 ARG H H 7.992 0.024 1 1218 112 112 ARG HA H 3.937 0.024 1 1219 112 112 ARG HB2 H 1.682 0.024 2 1220 112 112 ARG HB3 H 1.921 0.024 2 1221 112 112 ARG HG2 H 1.584 0.024 2 1222 112 112 ARG HG3 H 1.915 0.024 2 1223 112 112 ARG HD2 H 3.203 0.024 2 1224 112 112 ARG HD3 H 3.203 0.024 2 1225 112 112 ARG HE H 7.016 0.024 1 1226 112 112 ARG C C 179.696 0.15 1 1227 112 112 ARG CA C 59.546 0.15 1 1228 112 112 ARG CB C 30.593 0.15 1 1229 112 112 ARG CG C 28.502 0.15 1 1230 112 112 ARG CD C 43.808 0.15 1 1231 112 112 ARG N N 120.928 0.11 1 1232 112 112 ARG NE N 85.500 0.11 1 1233 113 113 LEU H H 8.287 0.024 1 1234 113 113 LEU HA H 3.585 0.024 1 1235 113 113 LEU HB2 H 1.139 0.024 2 1236 113 113 LEU HB3 H 1.428 0.024 2 1237 113 113 LEU HG H 0.871 0.024 1 1238 113 113 LEU HD1 H 0.329 0.024 2 1239 113 113 LEU HD2 H 0.418 0.024 2 1240 113 113 LEU C C 179.101 0.15 1 1241 113 113 LEU CA C 58.032 0.15 1 1242 113 113 LEU CB C 41.583 0.15 1 1243 113 113 LEU CG C 25.402 0.15 1 1244 113 113 LEU CD1 C 26.985 0.15 2 1245 113 113 LEU CD2 C 23.934 0.15 2 1246 113 113 LEU N N 120.531 0.11 1 1247 114 114 ARG H H 7.892 0.024 1 1248 114 114 ARG HA H 4.066 0.024 1 1249 114 114 ARG HB2 H 1.803 0.024 2 1250 114 114 ARG HB3 H 1.888 0.024 2 1251 114 114 ARG HG2 H 1.522 0.024 2 1252 114 114 ARG HG3 H 1.796 0.024 2 1253 114 114 ARG HD2 H 3.261 0.024 2 1254 114 114 ARG HD3 H 3.145 0.024 2 1255 114 114 ARG C C 180.443 0.15 1 1256 114 114 ARG CA C 59.178 0.15 1 1257 114 114 ARG CB C 30.052 0.15 1 1258 114 114 ARG CG C 27.751 0.15 1 1259 114 114 ARG CD C 43.452 0.15 1 1260 114 114 ARG N N 117.654 0.11 1 1261 115 115 ALA H H 7.865 0.024 1 1262 115 115 ALA HA H 4.099 0.024 1 1263 115 115 ALA HB H 1.460 0.024 1 1264 115 115 ALA C C 178.381 0.15 1 1265 115 115 ALA CA C 54.429 0.15 1 1266 115 115 ALA CB C 18.000 0.15 1 1267 115 115 ALA N N 121.826 0.11 1 1268 116 116 ALA H H 7.387 0.024 1 1269 116 116 ALA HA H 4.283 0.024 1 1270 116 116 ALA HB H 1.294 0.024 1 1271 116 116 ALA C C 176.083 0.15 1 1272 116 116 ALA CA C 51.550 0.15 1 1273 116 116 ALA CB C 19.159 0.15 1 1274 116 116 ALA N N 117.465 0.11 1 1275 117 117 LYS H H 7.827 0.024 1 1276 117 117 LYS HA H 3.878 0.024 1 1277 117 117 LYS HB2 H 2.027 0.024 2 1278 117 117 LYS HB3 H 1.890 0.024 2 1279 117 117 LYS HG2 H 1.370 0.024 2 1280 117 117 LYS HG3 H 1.370 0.024 2 1281 117 117 LYS HD2 H 1.665 0.024 2 1282 117 117 LYS HD3 H 1.729 0.024 2 1283 117 117 LYS HE2 H 3.012 0.024 2 1284 117 117 LYS HE3 H 3.012 0.024 2 1285 117 117 LYS CA C 56.860 0.15 1 1286 117 117 LYS CB C 28.983 0.15 1 1287 117 117 LYS CG C 24.990 0.15 1 1288 117 117 LYS CD C 29.120 0.15 1 1289 117 117 LYS CE C 42.205 0.15 1 1290 117 117 LYS N N 116.782 0.11 1 1291 118 118 ALA H H 8.097 0.024 1 1292 118 118 ALA HA H 4.703 0.024 1 1293 118 118 ALA HB H 1.257 0.024 1 1294 118 118 ALA C C 175.666 0.15 1 1295 118 118 ALA CA C 50.174 0.15 1 1296 118 118 ALA CB C 22.587 0.15 1 1297 118 118 ALA N N 120.465 0.11 1 1298 119 119 SER H H 7.798 0.024 1 1299 119 119 SER HA H 4.768 0.024 1 1300 119 119 SER HB2 H 3.856 0.024 2 1301 119 119 SER HB3 H 3.458 0.024 2 1302 119 119 SER C C 174.410 0.15 1 1303 119 119 SER CA C 55.812 0.15 1 1304 119 119 SER CB C 65.527 0.15 1 1305 119 119 SER N N 110.223 0.11 1 1306 120 120 ARG H H 8.871 0.024 1 1307 120 120 ARG HA H 4.497 0.024 1 1308 120 120 ARG HB2 H 2.320 0.024 2 1309 120 120 ARG HB3 H 1.650 0.024 2 1310 120 120 ARG HG2 H 1.976 0.024 2 1311 120 120 ARG HG3 H 1.638 0.024 2 1312 120 120 ARG HD2 H 3.084 0.024 2 1313 120 120 ARG HD3 H 3.084 0.024 2 1314 120 120 ARG HE H 9.791 0.024 1 1315 120 120 ARG C C 176.727 0.15 1 1316 120 120 ARG CA C 56.194 0.15 1 1317 120 120 ARG CB C 33.248 0.15 1 1318 120 120 ARG CG C 26.201 0.15 1 1319 120 120 ARG CD C 43.925 0.15 1 1320 120 120 ARG N N 122.763 0.11 1 1321 120 120 ARG NE N 84.134 0.11 1 1322 121 121 GLU H H 8.456 0.024 1 1323 121 121 GLU HA H 4.190 0.024 1 1324 121 121 GLU HB2 H 2.162 0.024 2 1325 121 121 GLU HB3 H 1.855 0.024 2 1326 121 121 GLU HG2 H 2.310 0.024 2 1327 121 121 GLU HG3 H 2.432 0.024 2 1328 121 121 GLU CA C 55.158 0.15 1 1329 121 121 GLU CB C 28.323 0.15 1 1330 121 121 GLU CG C 35.586 0.15 1 1331 121 121 GLU N N 117.290 0.11 1 1332 122 122 PRO HA H 4.381 0.024 1 1333 122 122 PRO HB2 H 2.312 0.024 2 1334 122 122 PRO HB3 H 1.865 0.024 2 1335 122 122 PRO HG2 H 2.065 0.024 2 1336 122 122 PRO HG3 H 1.965 0.024 2 1337 122 122 PRO HD2 H 3.593 0.024 2 1338 122 122 PRO HD3 H 3.834 0.024 2 1339 122 122 PRO C C 176.468 0.15 1 1340 122 122 PRO CA C 62.764 0.15 1 1341 122 122 PRO CB C 32.031 0.15 1 1342 122 122 PRO CG C 27.564 0.15 1 1343 122 122 PRO CD C 50.133 0.15 1 1344 123 123 LEU H H 8.489 0.024 1 1345 123 123 LEU HA H 4.166 0.024 1 1346 123 123 LEU HB2 H 1.394 0.024 2 1347 123 123 LEU HB3 H 1.342 0.024 2 1348 123 123 LEU HG H 1.188 0.024 1 1349 123 123 LEU HD1 H 0.531 0.024 2 1350 123 123 LEU HD2 H 0.707 0.024 2 1351 123 123 LEU C C 176.915 0.15 1 1352 123 123 LEU CA C 54.784 0.15 1 1353 123 123 LEU CB C 42.079 0.15 1 1354 123 123 LEU CG C 26.814 0.15 1 1355 123 123 LEU CD1 C 22.948 0.15 2 1356 123 123 LEU CD2 C 24.567 0.15 2 1357 123 123 LEU N N 122.579 0.11 1 1358 124 124 ILE H H 8.095 0.024 1 1359 124 124 ILE HA H 4.131 0.024 1 1360 124 124 ILE HB H 1.805 0.024 1 1361 124 124 ILE HG12 H 1.413 0.024 2 1362 124 124 ILE HG13 H 1.135 0.024 2 1363 124 124 ILE HG2 H 0.855 0.024 1 1364 124 124 ILE HD1 H 0.828 0.024 1 1365 124 124 ILE C C 175.237 0.15 1 1366 124 124 ILE CA C 60.585 0.15 1 1367 124 124 ILE CB C 38.944 0.15 1 1368 124 124 ILE CG1 C 27.075 0.15 1 1369 124 124 ILE CG2 C 17.358 0.15 1 1370 124 124 ILE CD1 C 12.717 0.15 1 1371 124 124 ILE N N 121.487 0.11 1 1372 125 125 ASP H H 8.339 0.024 1 1373 125 125 ASP HA H 4.581 0.024 1 1374 125 125 ASP HB2 H 2.720 0.024 2 1375 125 125 ASP HB3 H 2.554 0.024 2 1376 125 125 ASP C C 176.019 0.15 1 1377 125 125 ASP CA C 53.916 0.15 1 1378 125 125 ASP CB C 41.127 0.15 1 1379 125 125 ASP N N 124.389 0.11 1 1380 126 126 MET H H 8.352 0.024 1 1381 126 126 MET HA H 4.427 0.024 1 1382 126 126 MET HB2 H 2.120 0.024 2 1383 126 126 MET HB3 H 1.975 0.024 2 1384 126 126 MET HG2 H 2.515 0.024 2 1385 126 126 MET HG3 H 2.615 0.024 2 1386 126 126 MET HE H 2.086 0.024 1 1387 126 126 MET C C 175.842 0.15 1 1388 126 126 MET CA C 55.239 0.15 1 1389 126 126 MET CB C 32.456 0.15 1 1390 126 126 MET CG C 32.030 0.15 1 1391 126 126 MET CE C 16.800 0.15 1 1392 126 126 MET N N 121.567 0.11 1 1393 127 127 ALA H H 8.298 0.024 1 1394 127 127 ALA HA H 4.295 0.024 1 1395 127 127 ALA HB H 1.388 0.024 1 1396 127 127 ALA C C 177.559 0.15 1 1397 127 127 ALA CA C 52.566 0.15 1 1398 127 127 ALA CB C 18.950 0.15 1 1399 127 127 ALA N N 124.067 0.11 1 1400 128 128 VAL H H 7.898 0.024 1 1401 128 128 VAL HA H 3.971 0.024 1 1402 128 128 VAL HB H 1.972 0.024 1 1403 128 128 VAL HG2 H 0.790 0.024 2 1404 128 128 VAL C C 175.684 0.15 1 1405 128 128 VAL CA C 62.251 0.15 1 1406 128 128 VAL CB C 32.603 0.15 1 1407 128 128 VAL CG2 C 20.930 0.15 2 1408 128 128 VAL N N 118.789 0.11 1 1409 129 129 LYS H H 8.205 0.024 1 1410 129 129 LYS HA H 4.267 0.024 1 1411 129 129 LYS HB2 H 1.651 0.024 2 1412 129 129 LYS HB3 H 1.651 0.024 2 1413 129 129 LYS HG2 H 1.316 0.024 2 1414 129 129 LYS HG3 H 1.254 0.024 2 1415 129 129 LYS HD2 H 1.617 0.024 2 1416 129 129 LYS HD3 H 1.617 0.024 2 1417 129 129 LYS HE2 H 2.956 0.024 2 1418 129 129 LYS HE3 H 2.956 0.024 2 1419 129 129 LYS C C 175.758 0.15 1 1420 129 129 LYS CA C 55.786 0.15 1 1421 129 129 LYS CB C 33.019 0.15 1 1422 129 129 LYS CG C 24.538 0.15 1 1423 129 129 LYS CD C 28.983 0.15 1 1424 129 129 LYS CE C 42.020 0.15 1 1425 129 129 LYS N N 124.218 0.11 1 1426 130 130 TYR H H 8.147 0.024 1 1427 130 130 TYR HA H 4.566 0.024 1 1428 130 130 TYR HB2 H 2.887 0.024 2 1429 130 130 TYR HB3 H 3.005 0.024 2 1430 130 130 TYR HD1 H 7.091 0.024 3 1431 130 130 TYR HD2 H 7.091 0.024 3 1432 130 130 TYR HE1 H 6.783 0.024 3 1433 130 130 TYR HE2 H 6.783 0.024 3 1434 130 130 TYR C C 174.975 0.15 1 1435 130 130 TYR CA C 57.502 0.15 1 1436 130 130 TYR CB C 38.806 0.15 1 1437 130 130 TYR CD1 C 133.025 0.15 3 1438 130 130 TYR CE1 C 118.104 0.15 3 1439 130 130 TYR N N 120.847 0.11 1 1440 131 131 HIS H H 8.172 0.024 1 1441 131 131 HIS HA H 4.705 0.024 1 1442 131 131 HIS HB2 H 3.199 0.024 2 1443 131 131 HIS HB3 H 3.225 0.024 2 1444 131 131 HIS HD2 H 7.212 0.024 1 1445 131 131 HIS C C 173.520 0.15 1 1446 131 131 HIS CA C 55.175 0.15 1 1447 131 131 HIS CB C 29.843 0.15 1 1448 131 131 HIS CD2 C 120.284 0.15 1 1449 131 131 HIS N N 120.163 0.11 1 1450 132 132 THR H H 7.977 0.024 1 1451 132 132 THR HA H 4.113 0.024 1 1452 132 132 THR HB H 4.289 0.024 1 1453 132 132 THR HG2 H 1.176 0.024 1 1454 132 132 THR CA C 63.204 0.15 1 1455 132 132 THR CB C 70.095 0.15 1 1456 132 132 THR CG2 C 21.999 0.15 1 1457 132 132 THR N N 120.078 0.11 1 stop_ save_