data_16946 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H Resonance Assignments of the PAS domain of hERG (KV11.1) ; _BMRB_accession_number 16946 _BMRB_flat_file_name bmr16946.str _Entry_type original _Submission_date 2010-05-24 _Accession_date 2010-05-24 _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 Muskett Frederick W. . 2 Mitcheson John S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 729 "13C chemical shifts" 522 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-08-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Resonance assignment and secondary structure prediction of the N-terminal domain of hERG (Kv11.1).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20711762 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muskett Frederick W. . 2 Mitcheson John S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15 _Page_last 17 _Year 2011 _Details . loop_ _Keyword hERG Kv11.1 'NMR resonance assignments' 'PAS domain' 'secondary structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hERG1-135 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hERG1-135 $hERG1-135 stop_ _System_molecular_weight 17225 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hERG1-135 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hERG1-135 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; MPVRRGHVAPQNTFLDTIIR KFEGQSRKFIIANARVENCA VIYCNDGFCELCGYSRAEVM QRPCTCDFLHGPRTQRRAAA QIAQALLGAEERKVEIAFYR KDGSCFLCLVDVVPVKNEDG AVIMFILNFEVVMEKENLYF QSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 VAL 4 ARG 5 ARG 6 GLY 7 HIS 8 VAL 9 ALA 10 PRO 11 GLN 12 ASN 13 THR 14 PHE 15 LEU 16 ASP 17 THR 18 ILE 19 ILE 20 ARG 21 LYS 22 PHE 23 GLU 24 GLY 25 GLN 26 SER 27 ARG 28 LYS 29 PHE 30 ILE 31 ILE 32 ALA 33 ASN 34 ALA 35 ARG 36 VAL 37 GLU 38 ASN 39 CYS 40 ALA 41 VAL 42 ILE 43 TYR 44 CYS 45 ASN 46 ASP 47 GLY 48 PHE 49 CYS 50 GLU 51 LEU 52 CYS 53 GLY 54 TYR 55 SER 56 ARG 57 ALA 58 GLU 59 VAL 60 MET 61 GLN 62 ARG 63 PRO 64 CYS 65 THR 66 CYS 67 ASP 68 PHE 69 LEU 70 HIS 71 GLY 72 PRO 73 ARG 74 THR 75 GLN 76 ARG 77 ARG 78 ALA 79 ALA 80 ALA 81 GLN 82 ILE 83 ALA 84 GLN 85 ALA 86 LEU 87 LEU 88 GLY 89 ALA 90 GLU 91 GLU 92 ARG 93 LYS 94 VAL 95 GLU 96 ILE 97 ALA 98 PHE 99 TYR 100 ARG 101 LYS 102 ASP 103 GLY 104 SER 105 CYS 106 PHE 107 LEU 108 CYS 109 LEU 110 VAL 111 ASP 112 VAL 113 VAL 114 PRO 115 VAL 116 LYS 117 ASN 118 GLU 119 ASP 120 GLY 121 ALA 122 VAL 123 ILE 124 MET 125 PHE 126 ILE 127 LEU 128 ASN 129 PHE 130 GLU 131 VAL 132 VAL 133 MET 134 GLU 135 LYS 136 GLU 137 ASN 138 LEU 139 TYR 140 PHE 141 GLN 142 SER 143 LEU 144 GLU 145 HIS 146 HIS 147 HIS 148 HIS 149 HIS 150 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 16928 hERG_NTD 90.00 136 100.00 100.00 1.59e-93 BMRB 17066 Potassium_voltage-gated_channel_subfamily_H_member_2 90.00 136 100.00 100.00 9.74e-94 PDB 1BYW "Structure Of The N-Terminal Domain Of The Human-Erg Potassium Channel" 73.33 110 99.09 99.09 7.15e-72 PDB 2L0W "Solution Nmr Structure Of The N-Terminal Pas Domain Of Herg Potassium Channel" 90.00 138 100.00 100.00 1.20e-93 PDB 2L1M "Solution Structure Of The Eag Domain Of The Herg (Kv11.1) K+ Channel" 100.00 150 100.00 100.00 2.33e-106 PDB 2L4R "Nmr Solution Structure Of The N-Terminal Pas Domain Of Herg" 90.00 135 100.00 100.00 1.32e-93 PDB 4HP9 "Crystal Structure Of The N-terminal Truncated Pas Domain From The Herg Potassium Channel" 84.67 128 99.21 100.00 1.28e-86 PDB 4HQA "Crystal Structure Of Pas Domain From The Human Erg (herg) Potassium Channel" 90.00 137 100.00 100.00 1.23e-93 DBJ BAA37096 "HERG [Homo sapiens]" 90.67 1159 99.26 100.00 3.22e-91 DBJ BAB19682 "HERG-USO [Homo sapiens]" 90.67 888 99.26 100.00 1.65e-92 EMBL CAA09232 "ether-a-go-go-related protein [Homo sapiens]" 73.33 1133 99.09 100.00 5.21e-71 EMBL CAB09536 "r-ERG [Rattus norvegicus]" 90.67 1163 99.26 100.00 3.29e-91 EMBL CAB64868 "potassium channel [Canis lupus familiaris]" 90.67 1158 99.26 100.00 3.20e-91 GB AAA62473 "putative potassium channel subunit [Homo sapiens]" 90.67 1159 99.26 100.00 3.22e-91 GB AAC53418 "ether-a-go-go-related protein isoform Merg1a [Mus musculus]" 90.67 1162 99.26 100.00 3.27e-91 GB AAC53420 "Merg1a [Mus musculus]" 90.67 1162 99.26 100.00 3.27e-91 GB AAC53422 "Merg1a' [Mus musculus]" 51.33 1103 98.70 100.00 1.26e-44 GB AAC99425 "potassium channel protein ERG long isoform [Oryctolagus cuniculus]" 81.33 122 100.00 100.00 1.12e-83 REF NP_000229 "potassium voltage-gated channel subfamily H member 2 isoform a [Homo sapiens]" 90.67 1159 99.26 100.00 3.22e-91 REF NP_001003145 "potassium voltage-gated channel subfamily H member 2 [Canis lupus familiaris]" 90.67 1158 99.26 100.00 3.20e-91 REF NP_001092571 "potassium voltage-gated channel subfamily H member 2 [Bos taurus]" 90.00 849 100.00 100.00 1.87e-92 REF NP_001166444 "potassium voltage-gated channel subfamily H member 2 [Cavia porcellus]" 90.67 1158 99.26 100.00 1.80e-82 REF NP_001180587 "potassium voltage-gated channel subfamily H member 2 [Equus caballus]" 90.67 1158 98.53 100.00 4.70e-82 SP O08962 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 90.67 1163 99.26 100.00 3.29e-91 SP O35219 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 90.67 1162 99.26 100.00 3.27e-91 SP Q12809 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Eag homolog; AltName: Full=Ether-a-go-go-rela" 90.67 1159 99.26 100.00 3.22e-91 SP Q8WNY2 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 90.67 1161 99.26 100.00 1.81e-82 SP Q9TSZ3 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 90.67 1158 99.26 100.00 3.20e-91 TPG DAA30311 "TPA: voltage-gated potassium channel, subfamily H, member 2 [Bos taurus]" 90.00 783 100.00 100.00 8.18e-93 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 $hERG1-135 Human 9606 Eukaryota Metazoa Homo sapiens KCNH2 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 $hERG1-135 'recombinant technology' . Escherichia coli BL21(DE3) pET-21a 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 $hERG1-135 0.2 mM '[U-100% 13C; U-100% 15N]' H20 90 % 'natural abundance' D20 10 % 'natural abundance' EDTA 500 uM 'natural abundance' AEBSF 200 uM 'natural abundance' DTT 200 uM 'natural abundance' Sodium_Azide 0.02 '% w/v' 'natural abundance' 'acetate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hERG1-135 0.2 mM '[U-100% 15N]' H20 90 % 'natural abundance' D20 10 % 'natural abundance' EDTA 500 uM 'natural abundance' AEBSF 200 uM 'natural abundance' DTT 200 uM 'natural abundance' Sodium_Azide 0.02 '% w/v' 'natural abundance' 'acetate buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 20mM Acetate buffer ph 5.0 500uM EDTA 200uM AEBSF 200uM DTT 0.02% w/v Sodium Azide ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 5.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D CCH-TOCSY' '3D HNHA' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hERG1-135 _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 PRO HA H 4.348 0.023 1 2 2 2 PRO HB2 H 2.361 0.023 2 3 2 2 PRO HB3 H 1.918 0.023 2 4 2 2 PRO HD2 H 3.314 0.023 2 5 2 2 PRO HD3 H 3.314 0.023 2 6 2 2 PRO HG2 H 1.974 0.023 2 7 2 2 PRO HG3 H 1.908 0.023 2 8 2 2 PRO C C 174.289 0.210 1 9 2 2 PRO CA C 62.142 0.210 1 10 2 2 PRO CB C 32.672 0.210 1 11 2 2 PRO CD C 49.364 0.210 1 12 2 2 PRO CG C 26.410 0.210 1 13 3 3 VAL H H 8.531 0.023 1 14 3 3 VAL HA H 4.024 0.023 1 15 3 3 VAL HB H 1.940 0.023 1 16 3 3 VAL HG1 H 0.852 0.023 2 17 3 3 VAL C C 176.292 0.210 1 18 3 3 VAL CA C 62.519 0.210 1 19 3 3 VAL CB C 32.731 0.210 1 20 3 3 VAL CG1 C 20.686 0.210 1 21 3 3 VAL N N 120.092 0.210 1 22 4 4 ARG H H 8.488 0.023 1 23 4 4 ARG HA H 4.266 0.023 1 24 4 4 ARG HB2 H 1.732 0.023 2 25 4 4 ARG HB3 H 1.659 0.023 2 26 4 4 ARG HD2 H 3.093 0.023 2 27 4 4 ARG HD3 H 3.093 0.023 2 28 4 4 ARG HG2 H 1.554 0.023 2 29 4 4 ARG HG3 H 1.554 0.023 2 30 4 4 ARG C C 176.181 0.210 1 31 4 4 ARG CA C 55.927 0.210 1 32 4 4 ARG CB C 30.844 0.210 1 33 4 4 ARG CD C 43.248 0.210 1 34 4 4 ARG CG C 27.100 0.210 1 35 4 4 ARG N N 125.996 0.210 1 36 5 5 ARG H H 8.444 0.023 1 37 5 5 ARG HA H 4.262 0.023 1 38 5 5 ARG HB2 H 1.753 0.023 2 39 5 5 ARG HB3 H 1.670 0.023 2 40 5 5 ARG C C 175.447 0.210 1 41 5 5 ARG CA C 56.027 0.210 1 42 5 5 ARG CB C 30.947 0.210 1 43 5 5 ARG N N 123.748 0.210 1 44 6 6 GLY H H 8.411 0.023 1 45 6 6 GLY HA2 H 3.841 0.023 2 46 6 6 GLY HA3 H 3.841 0.023 2 47 6 6 GLY C C 178.561 0.210 1 48 6 6 GLY CA C 44.954 0.210 1 49 6 6 GLY N N 110.260 0.210 1 50 7 7 HIS H H 8.353 0.023 1 51 7 7 HIS HA H 4.613 0.023 1 52 7 7 HIS HB2 H 3.116 0.023 2 53 7 7 HIS HB3 H 3.039 0.023 2 54 7 7 HIS HD2 H 7.144 0.023 1 55 7 7 HIS C C 177.614 0.210 1 56 7 7 HIS CA C 55.427 0.210 1 57 7 7 HIS CB C 29.605 0.210 1 58 7 7 HIS CD2 C 120.869 0.210 1 59 7 7 HIS N N 118.784 0.210 1 60 8 8 VAL H H 8.126 0.023 1 61 8 8 VAL HA H 4.022 0.023 1 62 8 8 VAL HB H 1.925 0.023 1 63 8 8 VAL HG1 H 0.814 0.023 2 64 8 8 VAL HG2 H 0.814 0.023 2 65 8 8 VAL C C 176.836 0.210 1 66 8 8 VAL CA C 61.839 0.210 1 67 8 8 VAL CB C 33.005 0.210 1 68 8 8 VAL CG1 C 20.700 0.210 1 69 8 8 VAL CG2 C 20.700 0.210 1 70 8 8 VAL N N 122.370 0.210 1 71 9 9 ALA H H 8.414 0.023 1 72 9 9 ALA HA H 4.506 0.023 1 73 9 9 ALA HB H 1.291 0.023 1 74 9 9 ALA CA C 50.363 0.210 1 75 9 9 ALA CB C 18.185 0.210 1 76 9 9 ALA N N 129.560 0.210 1 77 10 10 PRO HA H 4.338 0.023 1 78 10 10 PRO HB2 H 2.219 0.023 2 79 10 10 PRO HB3 H 1.853 0.023 2 80 10 10 PRO HD2 H 3.754 0.023 2 81 10 10 PRO HD3 H 3.598 0.023 2 82 10 10 PRO HG2 H 1.961 0.023 2 83 10 10 PRO HG3 H 1.961 0.023 2 84 10 10 PRO C C 175.050 0.210 1 85 10 10 PRO CA C 63.050 0.210 1 86 10 10 PRO CB C 32.050 0.210 1 87 10 10 PRO CD C 50.505 0.210 1 88 10 10 PRO CG C 27.500 0.210 1 89 11 11 GLN H H 8.513 0.023 1 90 11 11 GLN HA H 4.194 0.023 1 91 11 11 GLN HB2 H 2.018 0.023 2 92 11 11 GLN HB3 H 1.918 0.023 2 93 11 11 GLN HE21 H 7.375 0.023 2 94 11 11 GLN HE22 H 6.685 0.023 2 95 11 11 GLN HG2 H 2.302 0.023 2 96 11 11 GLN HG3 H 2.302 0.023 2 97 11 11 GLN C C 179.575 0.210 1 98 11 11 GLN CA C 56.244 0.210 1 99 11 11 GLN CB C 29.426 0.210 1 100 11 11 GLN CG C 33.820 0.210 1 101 11 11 GLN N N 120.573 0.210 1 102 11 11 GLN NE2 N 111.277 0.210 1 103 12 12 ASN H H 8.544 0.023 1 104 12 12 ASN HA H 4.681 0.023 1 105 12 12 ASN HB2 H 2.820 0.023 2 106 12 12 ASN HB3 H 2.698 0.023 2 107 12 12 ASN HD21 H 7.637 0.023 2 108 12 12 ASN HD22 H 6.812 0.023 2 109 12 12 ASN C C 176.379 0.210 1 110 12 12 ASN CA C 53.632 0.210 1 111 12 12 ASN CB C 38.630 0.210 1 112 12 12 ASN N N 120.070 0.210 1 113 12 12 ASN ND2 N 112.691 0.210 1 114 13 13 THR H H 8.220 0.023 1 115 13 13 THR HA H 4.172 0.023 1 116 13 13 THR HB H 4.252 0.023 1 117 13 13 THR HG2 H 1.160 0.023 1 118 13 13 THR C C 176.294 0.210 1 119 13 13 THR CA C 63.308 0.210 1 120 13 13 THR CB C 69.521 0.210 1 121 13 13 THR CG2 C 21.847 0.210 1 122 13 13 THR N N 114.394 0.210 1 123 14 14 PHE H H 8.293 0.023 1 124 14 14 PHE HA H 4.261 0.023 1 125 14 14 PHE HB2 H 3.146 0.023 2 126 14 14 PHE HB3 H 2.947 0.023 2 127 14 14 PHE HD1 H 7.126 0.023 1 128 14 14 PHE HD2 H 7.126 0.023 1 129 14 14 PHE HE1 H 7.126 0.023 1 130 14 14 PHE HE2 H 7.126 0.023 1 131 14 14 PHE HZ H 7.126 0.023 1 132 14 14 PHE C C 174.399 0.210 1 133 14 14 PHE CA C 60.710 0.210 1 134 14 14 PHE CB C 38.992 0.210 1 135 14 14 PHE CD1 C 132.300 0.210 1 136 14 14 PHE CD2 C 132.300 0.210 1 137 14 14 PHE N N 123.222 0.210 1 138 15 15 LEU H H 8.094 0.023 1 139 15 15 LEU HA H 3.703 0.023 1 140 15 15 LEU HB2 H 1.668 0.023 1 141 15 15 LEU HB3 H 1.391 0.023 1 142 15 15 LEU HD1 H 0.795 0.023 2 143 15 15 LEU HD2 H 0.768 0.023 2 144 15 15 LEU HG H 1.426 0.023 1 145 15 15 LEU C C 174.495 0.210 1 146 15 15 LEU CA C 58.064 0.210 1 147 15 15 LEU CB C 41.579 0.210 1 148 15 15 LEU CD1 C 25.500 0.210 1 149 15 15 LEU CD2 C 24.313 0.210 1 150 15 15 LEU CG C 26.857 0.210 1 151 15 15 LEU N N 120.094 0.210 1 152 16 16 ASP H H 7.808 0.023 1 153 16 16 ASP HA H 4.127 0.023 1 154 16 16 ASP HB2 H 2.649 0.023 2 155 16 16 ASP HB3 H 2.505 0.023 2 156 16 16 ASP C C 173.570 0.210 1 157 16 16 ASP CA C 57.794 0.210 1 158 16 16 ASP CB C 40.809 0.210 1 159 16 16 ASP N N 116.882 0.210 1 160 17 17 THR H H 7.696 0.023 1 161 17 17 THR HA H 3.741 0.023 1 162 17 17 THR HB H 4.142 0.023 1 163 17 17 THR HG2 H 1.103 0.023 1 164 17 17 THR C C 175.829 0.210 1 165 17 17 THR CA C 66.149 0.210 1 166 17 17 THR CB C 68.644 0.210 1 167 17 17 THR CG2 C 21.601 0.210 1 168 17 17 THR N N 114.106 0.210 1 169 18 18 ILE H H 7.434 0.023 1 170 18 18 ILE HA H 3.572 0.023 1 171 18 18 ILE HB H 1.830 0.023 1 172 18 18 ILE HD1 H 0.509 0.023 1 173 18 18 ILE HG12 H 1.133 0.023 1 174 18 18 ILE HG13 H 0.976 0.023 1 175 18 18 ILE HG2 H 0.670 0.023 1 176 18 18 ILE C C 174.446 0.210 1 177 18 18 ILE CA C 63.359 0.210 1 178 18 18 ILE CB C 36.776 0.210 1 179 18 18 ILE CD1 C 11.713 0.210 1 180 18 18 ILE CG1 C 27.514 0.210 1 181 18 18 ILE CG2 C 18.306 0.210 1 182 18 18 ILE N N 122.909 0.210 1 183 19 19 ILE H H 8.170 0.023 1 184 19 19 ILE HA H 3.313 0.023 1 185 19 19 ILE HB H 1.574 0.023 1 186 19 19 ILE HD1 H 0.142 0.023 1 187 19 19 ILE HG12 H 1.316 0.023 2 188 19 19 ILE HG13 H 0.002 0.023 2 189 19 19 ILE HG2 H 0.712 0.023 1 190 19 19 ILE C C 173.967 0.210 1 191 19 19 ILE CA C 66.648 0.210 1 192 19 19 ILE CB C 38.457 0.210 1 193 19 19 ILE CD1 C 14.393 0.210 1 194 19 19 ILE CG1 C 30.402 0.210 1 195 19 19 ILE CG2 C 17.794 0.210 1 196 19 19 ILE N N 120.281 0.210 1 197 20 20 ARG H H 7.685 0.023 1 198 20 20 ARG HA H 3.944 0.023 1 199 20 20 ARG HB2 H 1.756 0.023 2 200 20 20 ARG HB3 H 1.756 0.023 2 201 20 20 ARG HD2 H 3.072 0.023 2 202 20 20 ARG HD3 H 3.072 0.023 2 203 20 20 ARG HE H 7.288 0.023 1 204 20 20 ARG HG2 H 1.692 0.023 2 205 20 20 ARG HG3 H 1.586 0.023 2 206 20 20 ARG C C 173.038 0.210 1 207 20 20 ARG CA C 58.952 0.210 1 208 20 20 ARG CB C 30.062 0.210 1 209 20 20 ARG CD C 43.363 0.210 1 210 20 20 ARG CG C 27.837 0.210 1 211 20 20 ARG N N 115.715 0.210 1 212 20 20 ARG NE N 84.988 0.210 1 213 21 21 LYS H H 7.541 0.023 1 214 21 21 LYS HA H 3.874 0.023 1 215 21 21 LYS HB2 H 1.688 0.023 1 216 21 21 LYS HB3 H 1.623 0.023 1 217 21 21 LYS HD2 H 1.395 0.023 2 218 21 21 LYS HD3 H 1.341 0.023 2 219 21 21 LYS HE2 H 2.643 0.023 2 220 21 21 LYS HE3 H 2.643 0.023 2 221 21 21 LYS HG2 H 1.158 0.023 2 222 21 21 LYS HG3 H 1.158 0.023 2 223 21 21 LYS C C 174.109 0.210 1 224 21 21 LYS CA C 58.619 0.210 1 225 21 21 LYS CB C 32.443 0.210 1 226 21 21 LYS CD C 29.151 0.210 1 227 21 21 LYS CE C 41.688 0.210 1 228 21 21 LYS CG C 24.725 0.210 1 229 21 21 LYS N N 118.523 0.210 1 230 22 22 PHE H H 7.637 0.023 1 231 22 22 PHE HA H 4.059 0.023 1 232 22 22 PHE HB2 H 2.130 0.023 2 233 22 22 PHE HB3 H 2.130 0.023 2 234 22 22 PHE HD1 H 6.796 0.023 1 235 22 22 PHE HD2 H 6.796 0.023 1 236 22 22 PHE HE1 H 6.796 0.023 1 237 22 22 PHE HE2 H 6.796 0.023 1 238 22 22 PHE HZ H 6.796 0.023 1 239 22 22 PHE C C 175.430 0.210 1 240 22 22 PHE CA C 59.796 0.210 1 241 22 22 PHE CB C 38.947 0.210 1 242 22 22 PHE CD1 C 131.818 0.210 1 243 22 22 PHE CD2 C 131.818 0.210 1 244 22 22 PHE N N 116.870 0.210 1 245 23 23 GLU H H 8.173 0.023 1 246 23 23 GLU HA H 4.517 0.023 1 247 23 23 GLU HB2 H 2.243 0.023 1 248 23 23 GLU HB3 H 2.119 0.023 1 249 23 23 GLU HG2 H 2.574 0.023 2 250 23 23 GLU HG3 H 2.383 0.023 2 251 23 23 GLU C C 173.871 0.210 1 252 23 23 GLU CA C 58.033 0.210 1 253 23 23 GLU CB C 29.954 0.210 1 254 23 23 GLU CG C 35.892 0.210 1 255 23 23 GLU N N 120.565 0.210 1 256 24 24 GLY H H 8.380 0.023 1 257 24 24 GLY HA2 H 4.081 0.023 2 258 24 24 GLY HA3 H 3.964 0.023 2 259 24 24 GLY C C 177.708 0.210 1 260 24 24 GLY CA C 45.532 0.210 1 261 24 24 GLY N N 109.343 0.210 1 262 25 25 GLN H H 8.008 0.023 1 263 25 25 GLN HA H 4.280 0.023 1 264 25 25 GLN HB2 H 2.194 0.023 2 265 25 25 GLN HB3 H 1.894 0.023 2 266 25 25 GLN HE21 H 6.779 0.023 2 267 25 25 GLN HE22 H 7.521 0.023 2 268 25 25 GLN HG2 H 2.316 0.023 2 269 25 25 GLN HG3 H 2.279 0.023 2 270 25 25 GLN C C 176.099 0.210 1 271 25 25 GLN CA C 56.264 0.210 1 272 25 25 GLN CB C 29.171 0.210 1 273 25 25 GLN CG C 33.798 0.210 1 274 25 25 GLN N N 117.963 0.210 1 275 25 25 GLN NE2 N 112.483 0.210 1 276 26 26 SER H H 8.637 0.023 1 277 26 26 SER HA H 4.335 0.023 1 278 26 26 SER HB2 H 4.012 0.023 2 279 26 26 SER HB3 H 4.012 0.023 2 280 26 26 SER C C 177.433 0.210 1 281 26 26 SER CA C 58.754 0.210 1 282 26 26 SER CB C 62.174 0.210 1 283 26 26 SER N N 113.630 0.210 1 284 27 27 ARG H H 7.838 0.023 1 285 27 27 ARG HA H 4.524 0.023 1 286 27 27 ARG HB2 H 2.073 0.023 2 287 27 27 ARG HB3 H 2.005 0.023 2 288 27 27 ARG HD2 H 2.993 0.023 2 289 27 27 ARG HD3 H 2.938 0.023 2 290 27 27 ARG HE H 7.013 0.023 1 291 27 27 ARG HG2 H 1.694 0.023 2 292 27 27 ARG HG3 H 1.598 0.023 2 293 27 27 ARG C C 174.792 0.210 1 294 27 27 ARG CA C 55.863 0.210 1 295 27 27 ARG CB C 31.790 0.210 1 296 27 27 ARG CD C 42.851 0.210 1 297 27 27 ARG CG C 27.896 0.210 1 298 27 27 ARG N N 119.094 0.210 1 299 27 27 ARG NE N 84.651 0.210 1 300 28 28 LYS H H 9.391 0.023 1 301 28 28 LYS HA H 5.097 0.023 1 302 28 28 LYS HB2 H 1.668 0.023 2 303 28 28 LYS HB3 H 1.470 0.023 2 304 28 28 LYS HD2 H 1.860 0.023 2 305 28 28 LYS HD3 H 1.762 0.023 2 306 28 28 LYS HE2 H 2.935 0.023 2 307 28 28 LYS HE3 H 2.935 0.023 2 308 28 28 LYS HG2 H 1.393 0.023 2 309 28 28 LYS HG3 H 1.393 0.023 2 310 28 28 LYS C C 178.397 0.210 1 311 28 28 LYS CA C 56.297 0.210 1 312 28 28 LYS CB C 32.821 0.210 1 313 28 28 LYS CD C 30.587 0.210 1 314 28 28 LYS CE C 42.416 0.210 1 315 28 28 LYS CG C 25.223 0.210 1 316 28 28 LYS N N 124.500 0.210 1 317 29 29 PHE H H 8.395 0.023 1 318 29 29 PHE HA H 6.208 0.023 1 319 29 29 PHE HB2 H 3.300 0.023 2 320 29 29 PHE HB3 H 2.955 0.023 2 321 29 29 PHE HD1 H 6.845 0.023 1 322 29 29 PHE HD2 H 6.845 0.023 1 323 29 29 PHE HE1 H 6.845 0.023 1 324 29 29 PHE HE2 H 6.845 0.023 1 325 29 29 PHE HZ H 6.845 0.023 1 326 29 29 PHE C C 180.308 0.210 1 327 29 29 PHE CA C 56.466 0.210 1 328 29 29 PHE CB C 42.610 0.210 1 329 29 29 PHE N N 119.939 0.210 1 330 30 30 ILE H H 8.545 0.023 1 331 30 30 ILE HA H 4.835 0.023 1 332 30 30 ILE HB H 1.831 0.023 1 333 30 30 ILE HD1 H 0.593 0.023 1 334 30 30 ILE HG2 H -0.073 0.023 1 335 30 30 ILE C C 177.832 0.210 1 336 30 30 ILE CA C 58.488 0.210 1 337 30 30 ILE CB C 41.192 0.210 1 338 30 30 ILE CD1 C 13.743 0.210 1 339 30 30 ILE CG1 C 26.642 0.210 1 340 30 30 ILE CG2 C 16.992 0.210 1 341 30 30 ILE N N 111.214 0.210 1 342 31 31 ILE H H 8.893 0.023 1 343 31 31 ILE HA H 5.126 0.023 1 344 31 31 ILE HB H 1.635 0.023 1 345 31 31 ILE HD1 H 0.742 0.023 1 346 31 31 ILE HG12 H 1.797 0.023 2 347 31 31 ILE HG13 H 1.129 0.023 2 348 31 31 ILE HG2 H 0.853 0.023 1 349 31 31 ILE C C 177.842 0.210 1 350 31 31 ILE CA C 60.139 0.210 1 351 31 31 ILE CB C 40.435 0.210 1 352 31 31 ILE CD1 C 14.955 0.210 1 353 31 31 ILE CG1 C 27.990 0.210 1 354 31 31 ILE CG2 C 18.377 0.210 1 355 31 31 ILE N N 119.488 0.210 1 356 32 32 ALA H H 9.673 0.023 1 357 32 32 ALA HA H 5.272 0.023 1 358 32 32 ALA HB H 1.264 0.023 1 359 32 32 ALA C C 175.465 0.210 1 360 32 32 ALA CA C 49.785 0.210 1 361 32 32 ALA CB C 25.249 0.210 1 362 32 32 ALA N N 130.604 0.210 1 363 33 33 ASN H H 8.583 0.023 1 364 33 33 ASN HA H 4.668 0.023 1 365 33 33 ASN HB2 H 3.040 0.023 2 366 33 33 ASN HB3 H 2.789 0.023 2 367 33 33 ASN HD21 H 7.163 0.023 2 368 33 33 ASN HD22 H 7.680 0.023 2 369 33 33 ASN C C 178.064 0.210 1 370 33 33 ASN CA C 52.818 0.210 1 371 33 33 ASN CB C 38.912 0.210 1 372 33 33 ASN N N 118.718 0.210 1 373 33 33 ASN ND2 N 112.035 0.210 1 374 34 34 ALA H H 7.549 0.023 1 375 34 34 ALA HA H 4.679 0.023 1 376 34 34 ALA HB H 1.034 0.023 1 377 34 34 ALA C C 174.461 0.210 1 378 34 34 ALA CA C 52.480 0.210 1 379 34 34 ALA CB C 20.374 0.210 1 380 34 34 ALA N N 123.147 0.210 1 381 35 35 ARG H H 8.201 0.023 1 382 35 35 ARG HA H 4.321 0.023 1 383 35 35 ARG HB2 H 2.043 0.023 2 384 35 35 ARG HB3 H 1.882 0.023 2 385 35 35 ARG HD2 H 3.183 0.023 2 386 35 35 ARG HD3 H 3.183 0.023 2 387 35 35 ARG HE H 7.249 0.023 1 388 35 35 ARG HG2 H 1.734 0.023 2 389 35 35 ARG HG3 H 1.618 0.023 2 390 35 35 ARG CA C 56.219 0.210 1 391 35 35 ARG CB C 29.800 0.210 1 392 35 35 ARG CD C 43.320 0.210 1 393 35 35 ARG CG C 27.702 0.210 1 394 35 35 ARG N N 116.138 0.210 1 395 35 35 ARG NE N 84.548 0.210 1 396 36 36 VAL H H 7.296 0.023 1 397 36 36 VAL HA H 3.109 0.023 1 398 36 36 VAL HB H 2.137 0.023 1 399 36 36 VAL HG1 H 0.903 0.023 2 400 36 36 VAL HG2 H 0.954 0.023 2 401 36 36 VAL C C 175.237 0.210 1 402 36 36 VAL CA C 60.725 0.210 1 403 36 36 VAL CB C 33.859 0.210 1 404 36 36 VAL CG1 C 21.376 0.210 1 405 36 36 VAL CG2 C 19.955 0.210 1 406 36 36 VAL N N 114.153 0.210 1 407 37 37 GLU H H 8.684 0.023 1 408 37 37 GLU HA H 3.979 0.023 1 409 37 37 GLU HB2 H 1.968 0.023 2 410 37 37 GLU HB3 H 1.963 0.023 2 411 37 37 GLU HG2 H 2.216 0.023 2 412 37 37 GLU HG3 H 2.097 0.023 2 413 37 37 GLU C C 175.541 0.210 1 414 37 37 GLU CA C 58.475 0.210 1 415 37 37 GLU CB C 29.155 0.210 1 416 37 37 GLU CG C 35.812 0.210 1 417 37 37 GLU N N 122.867 0.210 1 418 38 38 ASN H H 8.163 0.023 1 419 38 38 ASN HA H 4.504 0.023 1 420 38 38 ASN HB2 H 2.957 0.023 2 421 38 38 ASN HB3 H 2.751 0.023 2 422 38 38 ASN HD21 H 7.479 0.023 2 423 38 38 ASN HD22 H 6.827 0.023 2 424 38 38 ASN CA C 53.228 0.210 1 425 38 38 ASN CB C 37.737 0.210 1 426 38 38 ASN N N 114.811 0.210 1 427 38 38 ASN ND2 N 111.195 0.210 1 428 39 39 CYS H H 8.271 0.023 1 429 39 39 CYS HA H 4.508 0.023 1 430 39 39 CYS HB2 H 3.005 0.023 2 431 39 39 CYS HB3 H 2.907 0.023 2 432 39 39 CYS CA C 59.237 0.210 1 433 39 39 CYS CB C 26.756 0.210 1 434 39 39 CYS N N 117.341 0.210 1 435 40 40 ALA HA H 3.989 0.023 1 436 40 40 ALA HB H 1.126 0.023 1 437 40 40 ALA CA C 52.041 0.210 1 438 40 40 ALA CB C 20.559 0.210 1 439 41 41 VAL H H 8.553 0.023 1 440 41 41 VAL HA H 3.858 0.023 1 441 41 41 VAL HB H 2.166 0.023 1 442 41 41 VAL HG1 H 0.911 0.023 1 443 41 41 VAL HG2 H 0.911 0.023 1 444 41 41 VAL C C 174.786 0.210 1 445 41 41 VAL CA C 65.083 0.210 1 446 41 41 VAL CB C 32.323 0.210 1 447 41 41 VAL CG1 C 23.194 0.210 1 448 41 41 VAL CG2 C 23.194 0.210 1 449 41 41 VAL N N 119.779 0.210 1 450 42 42 ILE H H 9.185 0.023 1 451 42 42 ILE HA H 4.575 0.023 1 452 42 42 ILE HB H 2.101 0.023 1 453 42 42 ILE HD1 H 0.853 0.023 1 454 42 42 ILE HG12 H 1.140 0.023 2 455 42 42 ILE HG13 H 0.871 0.023 2 456 42 42 ILE HG2 H 0.971 0.023 1 457 42 42 ILE C C 176.673 0.210 1 458 42 42 ILE CA C 61.160 0.210 1 459 42 42 ILE CB C 39.718 0.210 1 460 42 42 ILE CD1 C 14.418 0.210 1 461 42 42 ILE CG1 C 26.379 0.210 1 462 42 42 ILE CG2 C 18.755 0.210 1 463 42 42 ILE N N 121.316 0.210 1 464 43 43 TYR H H 7.762 0.023 1 465 43 43 TYR HA H 4.535 0.023 1 466 43 43 TYR HB2 H 3.267 0.023 1 467 43 43 TYR HB3 H 2.313 0.023 1 468 43 43 TYR HD1 H 6.818 0.023 1 469 43 43 TYR HD2 H 6.818 0.023 1 470 43 43 TYR HE1 H 6.818 0.023 1 471 43 43 TYR HE2 H 6.818 0.023 1 472 43 43 TYR C C 179.308 0.210 1 473 43 43 TYR CA C 59.323 0.210 1 474 43 43 TYR CB C 42.171 0.210 1 475 43 43 TYR CD1 C 133.057 0.210 1 476 43 43 TYR CD2 C 133.057 0.210 1 477 43 43 TYR N N 121.372 0.210 1 478 44 44 CYS H H 7.818 0.023 1 479 44 44 CYS HA H 4.700 0.023 1 480 44 44 CYS HB2 H 2.558 0.023 2 481 44 44 CYS HB3 H 2.433 0.023 2 482 44 44 CYS C C 180.677 0.210 1 483 44 44 CYS CA C 54.327 0.210 1 484 44 44 CYS CB C 31.649 0.210 1 485 44 44 CYS N N 123.608 0.210 1 486 45 45 ASN H H 7.945 0.023 1 487 45 45 ASN HA H 4.406 0.023 1 488 45 45 ASN HB2 H 3.548 0.023 2 489 45 45 ASN HB3 H 1.879 0.023 2 490 45 45 ASN C C 177.952 0.210 1 491 45 45 ASN CA C 50.650 0.210 1 492 45 45 ASN CB C 39.388 0.210 1 493 45 45 ASN N N 122.923 0.210 1 494 46 46 ASP H H 9.122 0.023 1 495 46 46 ASP HA H 4.208 0.023 1 496 46 46 ASP HB2 H 2.638 0.023 2 497 46 46 ASP HB3 H 2.638 0.023 2 498 46 46 ASP C C 172.828 0.210 1 499 46 46 ASP CA C 57.782 0.210 1 500 46 46 ASP CB C 39.232 0.210 1 501 46 46 ASP N N 121.144 0.210 1 502 47 47 GLY H H 7.935 0.023 1 503 47 47 GLY HA2 H 3.999 0.023 1 504 47 47 GLY HA3 H 3.814 0.023 1 505 47 47 GLY C C 175.815 0.210 1 506 47 47 GLY CA C 47.309 0.210 1 507 47 47 GLY N N 105.429 0.210 1 508 48 48 PHE H H 8.166 0.023 1 509 48 48 PHE HA H 3.813 0.023 1 510 48 48 PHE HB2 H 3.063 0.023 1 511 48 48 PHE HB3 H 2.997 0.023 1 512 48 48 PHE HD1 H 6.520 0.023 1 513 48 48 PHE HD2 H 6.520 0.023 1 514 48 48 PHE HE1 H 6.520 0.023 1 515 48 48 PHE HE2 H 6.520 0.023 1 516 48 48 PHE HZ H 6.520 0.023 1 517 48 48 PHE C C 175.405 0.210 1 518 48 48 PHE CA C 62.945 0.210 1 519 48 48 PHE CB C 39.162 0.210 1 520 48 48 PHE CD1 C 132.329 0.210 1 521 48 48 PHE CD2 C 132.329 0.210 1 522 48 48 PHE CE1 C 131.116 0.210 1 523 48 48 PHE CE2 C 131.116 0.210 1 524 48 48 PHE N N 123.877 0.210 1 525 49 49 CYS H H 7.370 0.023 1 526 49 49 CYS HA H 3.889 0.023 1 527 49 49 CYS HB2 H 3.183 0.023 2 528 49 49 CYS HB3 H 2.823 0.023 2 529 49 49 CYS C C 174.612 0.210 1 530 49 49 CYS CA C 63.767 0.210 1 531 49 49 CYS CB C 27.475 0.210 1 532 49 49 CYS N N 119.762 0.210 1 533 50 50 GLU H H 8.229 0.023 1 534 50 50 GLU HA H 3.782 0.023 1 535 50 50 GLU HB2 H 1.901 0.023 1 536 50 50 GLU HB3 H 1.901 0.023 1 537 50 50 GLU HG2 H 2.219 0.023 2 538 50 50 GLU HG3 H 2.087 0.023 2 539 50 50 GLU C C 173.956 0.210 1 540 50 50 GLU CA C 58.368 0.210 1 541 50 50 GLU CB C 29.361 0.210 1 542 50 50 GLU CG C 35.776 0.210 1 543 50 50 GLU N N 119.276 0.210 1 544 51 51 LEU H H 7.518 0.023 1 545 51 51 LEU HA H 3.829 0.023 1 546 51 51 LEU HB2 H 1.739 0.023 2 547 51 51 LEU HB3 H 1.304 0.023 2 548 51 51 LEU HD1 H 0.574 0.023 1 549 51 51 LEU HD2 H 0.269 0.023 1 550 51 51 LEU HG H 0.743 0.023 1 551 51 51 LEU C C 175.878 0.210 1 552 51 51 LEU CA C 57.555 0.210 1 553 51 51 LEU CB C 41.590 0.210 1 554 51 51 LEU CD1 C 25.767 0.210 1 555 51 51 LEU CD2 C 23.236 0.210 1 556 51 51 LEU CG C 26.819 0.210 1 557 51 51 LEU N N 119.820 0.210 1 558 52 52 CYS H H 7.239 0.023 1 559 52 52 CYS HA H 4.498 0.023 1 560 52 52 CYS HB2 H 2.968 0.023 2 561 52 52 CYS HB3 H 2.223 0.023 2 562 52 52 CYS C C 177.886 0.210 1 563 52 52 CYS CA C 57.793 0.210 1 564 52 52 CYS CB C 29.628 0.210 1 565 52 52 CYS N N 106.924 0.210 1 566 53 53 GLY H H 7.959 0.023 1 567 53 53 GLY HA2 H 4.195 0.023 1 568 53 53 GLY HA3 H 3.546 0.023 1 569 53 53 GLY C C 178.833 0.210 1 570 53 53 GLY CA C 45.971 0.210 1 571 53 53 GLY N N 110.947 0.210 1 572 54 54 TYR H H 7.422 0.023 1 573 54 54 TYR HA H 4.277 0.023 1 574 54 54 TYR HB2 H 2.581 0.023 2 575 54 54 TYR HB3 H 2.581 0.023 2 576 54 54 TYR HD1 H 6.796 0.023 1 577 54 54 TYR HD2 H 6.796 0.023 1 578 54 54 TYR HE1 H 6.796 0.023 1 579 54 54 TYR HE2 H 6.796 0.023 1 580 54 54 TYR C C 177.985 0.210 1 581 54 54 TYR CA C 57.727 0.210 1 582 54 54 TYR CB C 39.435 0.210 1 583 54 54 TYR N N 118.892 0.210 1 584 55 55 SER H H 8.727 0.023 1 585 55 55 SER HA H 4.299 0.023 1 586 55 55 SER HB2 H 4.074 0.023 2 587 55 55 SER HB3 H 3.878 0.023 2 588 55 55 SER C C 176.756 0.210 1 589 55 55 SER CA C 57.126 0.210 1 590 55 55 SER CB C 65.654 0.210 1 591 55 55 SER N N 116.168 0.210 1 592 56 56 ARG H H 8.805 0.023 1 593 56 56 ARG HA H 3.579 0.023 1 594 56 56 ARG HB2 H 1.659 0.023 2 595 56 56 ARG HB3 H 1.659 0.023 2 596 56 56 ARG C C 173.979 0.210 1 597 56 56 ARG CA C 60.508 0.210 1 598 56 56 ARG CB C 29.585 0.210 1 599 56 56 ARG CD C 42.882 0.210 1 600 56 56 ARG N N 122.903 0.210 1 601 57 57 ALA H H 8.176 0.023 1 602 57 57 ALA HA H 3.917 0.023 1 603 57 57 ALA HB H 1.266 0.023 1 604 57 57 ALA C C 172.396 0.210 1 605 57 57 ALA CA C 54.447 0.210 1 606 57 57 ALA CB C 18.371 0.210 1 607 57 57 ALA N N 118.226 0.210 1 608 58 58 GLU H H 7.487 0.023 1 609 58 58 GLU HA H 3.913 0.023 1 610 58 58 GLU HB2 H 2.379 0.023 2 611 58 58 GLU HB3 H 1.898 0.023 2 612 58 58 GLU HG2 H 2.162 0.023 2 613 58 58 GLU HG3 H 2.115 0.023 2 614 58 58 GLU C C 176.423 0.210 1 615 58 58 GLU CA C 57.498 0.210 1 616 58 58 GLU CB C 31.198 0.210 1 617 58 58 GLU CG C 37.813 0.210 1 618 58 58 GLU N N 115.662 0.210 1 619 59 59 VAL H H 7.334 0.023 1 620 59 59 VAL HA H 3.315 0.023 1 621 59 59 VAL HB H 1.941 0.023 1 622 59 59 VAL HG1 H 0.806 0.023 2 623 59 59 VAL HG2 H 0.806 0.023 2 624 59 59 VAL C C 176.299 0.210 1 625 59 59 VAL CA C 64.238 0.210 1 626 59 59 VAL CB C 33.860 0.210 1 627 59 59 VAL CG1 C 22.266 0.210 1 628 59 59 VAL CG2 C 22.266 0.210 1 629 59 59 VAL N N 118.519 0.210 1 630 60 60 MET H H 7.675 0.023 1 631 60 60 MET HA H 3.779 0.023 1 632 60 60 MET HB2 H 1.910 0.023 2 633 60 60 MET HB3 H 1.910 0.023 2 634 60 60 MET HE H 1.989 0.023 1 635 60 60 MET HG2 H 2.594 0.023 2 636 60 60 MET HG3 H 2.457 0.023 2 637 60 60 MET C C 175.084 0.210 1 638 60 60 MET CA C 56.180 0.210 1 639 60 60 MET CB C 31.593 0.210 1 640 60 60 MET CE C 16.481 0.210 1 641 60 60 MET CG C 33.600 0.210 1 642 60 60 MET N N 115.486 0.210 1 643 61 61 GLN H H 8.502 0.023 1 644 61 61 GLN HA H 3.784 0.023 1 645 61 61 GLN HB2 H 2.292 0.023 1 646 61 61 GLN HB3 H 2.292 0.023 1 647 61 61 GLN HE21 H 7.207 0.023 2 648 61 61 GLN HE22 H 6.736 0.023 2 649 61 61 GLN HG2 H 2.290 0.023 2 650 61 61 GLN HG3 H 2.290 0.023 2 651 61 61 GLN C C 176.888 0.210 1 652 61 61 GLN CA C 57.814 0.210 1 653 61 61 GLN CB C 27.169 0.210 1 654 61 61 GLN CG C 34.410 0.210 1 655 61 61 GLN N N 112.078 0.210 1 656 61 61 GLN NE2 N 110.760 0.210 1 657 62 62 ARG H H 7.619 0.023 1 658 62 62 ARG HA H 4.549 0.023 1 659 62 62 ARG HB2 H 1.833 0.023 2 660 62 62 ARG HB3 H 1.833 0.023 2 661 62 62 ARG HD2 H 2.757 0.023 2 662 62 62 ARG HD3 H 2.757 0.023 2 663 62 62 ARG HE H 6.866 0.023 1 664 62 62 ARG HG2 H 1.413 0.023 2 665 62 62 ARG HG3 H 1.413 0.023 2 666 62 62 ARG CA C 54.382 0.210 1 667 62 62 ARG CB C 29.135 0.210 1 668 62 62 ARG CD C 43.186 0.210 1 669 62 62 ARG CG C 27.726 0.210 1 670 62 62 ARG N N 120.250 0.210 1 671 62 62 ARG NE N 85.468 0.210 1 672 64 64 CYS HA H 4.155 0.023 1 673 64 64 CYS HB2 H 2.987 0.023 2 674 64 64 CYS HB3 H 2.684 0.023 2 675 64 64 CYS C C 180.000 0.210 1 676 64 64 CYS CA C 60.632 0.210 1 677 64 64 CYS CB C 28.063 0.210 1 678 65 65 THR H H 6.882 0.023 1 679 65 65 THR HA H 3.653 0.023 1 680 65 65 THR HB H 4.284 0.023 1 681 65 65 THR HG2 H 1.055 0.023 1 682 65 65 THR C C 177.139 0.210 1 683 65 65 THR CA C 62.997 0.210 1 684 65 65 THR CB C 67.730 0.210 1 685 65 65 THR CG2 C 23.546 0.210 1 686 65 65 THR N N 107.659 0.210 1 687 66 66 CYS H H 8.172 0.023 1 688 66 66 CYS HA H 3.335 0.023 1 689 66 66 CYS HB2 H 2.813 0.023 2 690 66 66 CYS HB3 H 2.813 0.023 2 691 66 66 CYS C C 177.071 0.210 1 692 66 66 CYS CA C 60.478 0.210 1 693 66 66 CYS CB C 23.755 0.210 1 694 66 66 CYS N N 111.100 0.210 1 695 67 67 ASP H H 8.211 0.023 1 696 67 67 ASP HA H 2.428 0.023 1 697 67 67 ASP HB2 H 2.194 0.023 2 698 67 67 ASP HB3 H 2.194 0.023 2 699 67 67 ASP C C 174.804 0.210 1 700 67 67 ASP CA C 56.257 0.210 1 701 67 67 ASP CB C 39.377 0.210 1 702 67 67 ASP N N 117.498 0.210 1 703 68 68 PHE H H 6.833 0.023 1 704 68 68 PHE HA H 4.332 0.023 1 705 68 68 PHE HB2 H 2.922 0.023 2 706 68 68 PHE HB3 H 2.795 0.023 2 707 68 68 PHE HD1 H 6.523 0.023 1 708 68 68 PHE HD2 H 6.523 0.023 1 709 68 68 PHE HE1 H 6.523 0.023 1 710 68 68 PHE HE2 H 6.523 0.023 1 711 68 68 PHE HZ H 6.523 0.023 1 712 68 68 PHE C C 176.727 0.210 1 713 68 68 PHE CA C 56.773 0.210 1 714 68 68 PHE CB C 36.986 0.210 1 715 68 68 PHE N N 113.700 0.210 1 716 69 69 LEU H H 7.368 0.023 1 717 69 69 LEU HA H 4.495 0.023 1 718 69 69 LEU HB2 H 1.080 0.023 2 719 69 69 LEU HD1 H 0.014 0.023 2 720 69 69 LEU C C 175.057 0.210 1 721 69 69 LEU CA C 54.038 0.210 1 722 69 69 LEU CB C 40.856 0.210 1 723 69 69 LEU CD1 C 24.540 0.210 1 724 69 69 LEU N N 118.967 0.210 1 725 70 70 HIS H H 7.582 0.023 1 726 70 70 HIS HA H 5.178 0.023 1 727 70 70 HIS HB2 H 3.400 0.023 2 728 70 70 HIS HB3 H 3.236 0.023 2 729 70 70 HIS C C 176.788 0.210 1 730 70 70 HIS CA C 54.597 0.210 1 731 70 70 HIS CB C 30.566 0.210 1 732 70 70 HIS N N 117.194 0.210 1 733 71 71 GLY H H 8.733 0.023 1 734 71 71 GLY HA2 H 3.921 0.023 2 735 71 71 GLY HA3 H 3.921 0.023 2 736 71 71 GLY CA C 45.535 0.210 1 737 71 71 GLY N N 110.275 0.210 1 738 72 72 PRO HA H 4.113 0.023 1 739 72 72 PRO HD2 H 3.161 0.023 2 740 72 72 PRO HD3 H 2.891 0.023 2 741 72 72 PRO C C 173.756 0.210 1 742 72 72 PRO CA C 66.675 0.210 1 743 72 72 PRO CB C 32.490 0.210 1 744 72 72 PRO CD C 49.043 0.210 1 745 72 72 PRO CG C 27.185 0.210 1 746 73 73 ARG H H 8.597 0.023 1 747 73 73 ARG HA H 4.167 0.023 1 748 73 73 ARG C C 175.385 0.210 1 749 73 73 ARG CA C 56.610 0.210 1 750 73 73 ARG CB C 30.331 0.210 1 751 73 73 ARG CD C 43.691 0.210 1 752 73 73 ARG N N 111.514 0.210 1 753 74 74 THR H H 8.282 0.023 1 754 74 74 THR HA H 3.972 0.023 1 755 74 74 THR HB H 4.127 0.023 1 756 74 74 THR HG2 H 0.718 0.023 1 757 74 74 THR C C 177.484 0.210 1 758 74 74 THR CA C 64.127 0.210 1 759 74 74 THR CB C 68.378 0.210 1 760 74 74 THR CG2 C 21.375 0.210 1 761 74 74 THR N N 119.282 0.210 1 762 75 75 GLN H H 9.147 0.023 1 763 75 75 GLN HA H 4.168 0.023 1 764 75 75 GLN HB2 H 2.163 0.023 2 765 75 75 GLN HB3 H 1.977 0.023 2 766 75 75 GLN HG2 H 2.514 0.023 2 767 75 75 GLN HG3 H 2.514 0.023 2 768 75 75 GLN C C 175.149 0.210 1 769 75 75 GLN CA C 56.318 0.210 1 770 75 75 GLN CB C 28.422 0.210 1 771 75 75 GLN CG C 33.999 0.210 1 772 75 75 GLN N N 131.116 0.210 1 773 76 76 ARG H H 8.978 0.023 1 774 76 76 ARG HA H 3.856 0.023 1 775 76 76 ARG HB2 H 1.831 0.023 2 776 76 76 ARG HD2 H 3.147 0.023 2 777 76 76 ARG HD3 H 3.147 0.023 2 778 76 76 ARG HG2 H 1.715 0.023 2 779 76 76 ARG HG3 H 1.630 0.023 2 780 76 76 ARG C C 172.600 0.210 1 781 76 76 ARG CA C 59.360 0.210 1 782 76 76 ARG CB C 29.648 0.210 1 783 76 76 ARG CD C 43.094 0.210 1 784 76 76 ARG CG C 27.132 0.210 1 785 76 76 ARG N N 127.483 0.210 1 786 77 77 ARG H H 8.939 0.023 1 787 77 77 ARG HA H 4.013 0.023 1 788 77 77 ARG HB2 H 1.798 0.023 2 789 77 77 ARG HB3 H 1.698 0.023 2 790 77 77 ARG HD2 H 3.095 0.023 2 791 77 77 ARG HD3 H 3.095 0.023 2 792 77 77 ARG HG2 H 1.618 0.023 2 793 77 77 ARG HG3 H 1.500 0.023 2 794 77 77 ARG C C 173.969 0.210 1 795 77 77 ARG CA C 59.046 0.210 1 796 77 77 ARG CB C 29.571 0.210 1 797 77 77 ARG CD C 43.197 0.210 1 798 77 77 ARG CG C 27.096 0.210 1 799 77 77 ARG N N 118.473 0.210 1 800 78 78 ALA H H 6.621 0.023 1 801 78 78 ALA HA H 4.158 0.023 1 802 78 78 ALA HB H 1.370 0.023 1 803 78 78 ALA C C 173.069 0.210 1 804 78 78 ALA CA C 54.496 0.210 1 805 78 78 ALA CB C 18.663 0.210 1 806 78 78 ALA N N 121.766 0.210 1 807 79 79 ALA H H 7.800 0.023 1 808 79 79 ALA HA H 3.747 0.023 1 809 79 79 ALA HB H 1.284 0.023 1 810 79 79 ALA C C 170.904 0.210 1 811 79 79 ALA CA C 55.072 0.210 1 812 79 79 ALA CB C 17.631 0.210 1 813 79 79 ALA N N 120.528 0.210 1 814 80 80 ALA H H 8.301 0.023 1 815 80 80 ALA HA H 4.144 0.023 1 816 80 80 ALA HB H 1.427 0.023 1 817 80 80 ALA C C 171.972 0.210 1 818 80 80 ALA CA C 54.775 0.210 1 819 80 80 ALA CB C 17.760 0.210 1 820 80 80 ALA N N 121.359 0.210 1 821 81 81 GLN H H 7.712 0.023 1 822 81 81 GLN HA H 3.949 0.023 1 823 81 81 GLN HB2 H 2.403 0.023 2 824 81 81 GLN HB3 H 2.253 0.023 2 825 81 81 GLN HE21 H 7.414 0.023 2 826 81 81 GLN HE22 H 6.780 0.023 2 827 81 81 GLN C C 172.278 0.210 1 828 81 81 GLN CA C 59.112 0.210 1 829 81 81 GLN CB C 29.446 0.210 1 830 81 81 GLN N N 118.259 0.210 1 831 81 81 GLN NE2 N 112.056 0.210 1 832 82 82 ILE H H 7.520 0.023 1 833 82 82 ILE HA H 3.305 0.023 1 834 82 82 ILE HB H 1.839 0.023 1 835 82 82 ILE HD1 H 0.773 0.023 1 836 82 82 ILE HG12 H 1.748 0.023 1 837 82 82 ILE HG13 H 1.748 0.023 1 838 82 82 ILE HG2 H 0.652 0.023 1 839 82 82 ILE C C 175.894 0.210 1 840 82 82 ILE CA C 66.281 0.210 1 841 82 82 ILE CB C 37.654 0.210 1 842 82 82 ILE CD1 C 13.845 0.210 1 843 82 82 ILE CG1 C 29.882 0.210 1 844 82 82 ILE CG2 C 16.123 0.210 1 845 82 82 ILE N N 120.918 0.210 1 846 83 83 ALA H H 7.343 0.023 1 847 83 83 ALA HA H 3.710 0.023 1 848 83 83 ALA HB H 1.371 0.023 1 849 83 83 ALA C C 171.169 0.210 1 850 83 83 ALA CA C 55.350 0.210 1 851 83 83 ALA CB C 17.689 0.210 1 852 83 83 ALA N N 119.119 0.210 1 853 84 84 GLN H H 8.322 0.023 1 854 84 84 GLN HA H 3.825 0.023 1 855 84 84 GLN HB2 H 2.030 0.023 1 856 84 84 GLN HB3 H 1.943 0.023 1 857 84 84 GLN HE21 H 7.364 0.023 1 858 84 84 GLN HE22 H 6.747 0.023 1 859 84 84 GLN HG2 H 2.381 0.023 1 860 84 84 GLN HG3 H 2.338 0.023 1 861 84 84 GLN C C 172.600 0.210 1 862 84 84 GLN CA C 58.122 0.210 1 863 84 84 GLN CB C 28.463 0.210 1 864 84 84 GLN CG C 33.987 0.210 1 865 84 84 GLN N N 115.799 0.210 1 866 84 84 GLN NE2 N 111.927 0.210 1 867 85 85 ALA H H 7.741 0.023 1 868 85 85 ALA HA H 3.989 0.023 1 869 85 85 ALA HB H 1.332 0.023 1 870 85 85 ALA C C 172.208 0.210 1 871 85 85 ALA CA C 54.345 0.210 1 872 85 85 ALA CB C 17.895 0.210 1 873 85 85 ALA N N 123.654 0.210 1 874 86 86 LEU H H 6.912 0.023 1 875 86 86 LEU HA H 3.354 0.023 1 876 86 86 LEU HB2 H 1.253 0.023 2 877 86 86 LEU HB3 H 1.253 0.023 2 878 86 86 LEU HD1 H 1.522 0.023 1 879 86 86 LEU HD2 H -0.321 0.023 1 880 86 86 LEU HG H 0.514 0.023 1 881 86 86 LEU C C 175.372 0.210 1 882 86 86 LEU CA C 55.252 0.210 1 883 86 86 LEU CB C 40.043 0.210 1 884 86 86 LEU CD1 C 25.518 0.210 1 885 86 86 LEU CD2 C 21.072 0.210 1 886 86 86 LEU CG C 27.361 0.210 1 887 86 86 LEU N N 114.490 0.210 1 888 87 87 LEU H H 7.199 0.023 1 889 87 87 LEU HA H 4.420 0.023 1 890 87 87 LEU HB2 H 1.724 0.023 2 891 87 87 LEU HB3 H 1.637 0.023 2 892 87 87 LEU HD1 H 0.810 0.023 2 893 87 87 LEU HD2 H 0.765 0.023 2 894 87 87 LEU HG H 1.629 0.023 1 895 87 87 LEU C C 174.078 0.210 1 896 87 87 LEU CA C 54.267 0.210 1 897 87 87 LEU CB C 42.175 0.210 1 898 87 87 LEU CD1 C 25.474 0.210 1 899 87 87 LEU CD2 C 22.493 0.210 1 900 87 87 LEU CG C 26.586 0.210 1 901 87 87 LEU N N 116.838 0.210 1 902 88 88 GLY H H 7.450 0.023 1 903 88 88 GLY HA2 H 4.554 0.023 2 904 88 88 GLY HA3 H 3.732 0.023 2 905 88 88 GLY C C 179.140 0.210 1 906 88 88 GLY CA C 44.375 0.210 1 907 88 88 GLY N N 107.593 0.210 1 908 89 89 ALA H H 8.298 0.023 1 909 89 89 ALA HA H 4.512 0.023 1 910 89 89 ALA HB H 1.233 0.023 1 911 89 89 ALA C C 175.969 0.210 1 912 89 89 ALA CA C 50.616 0.210 1 913 89 89 ALA CB C 19.979 0.210 1 914 89 89 ALA N N 119.326 0.210 1 915 90 90 GLU H H 7.884 0.023 1 916 90 90 GLU HA H 4.675 0.023 1 917 90 90 GLU HB2 H 1.995 0.023 2 918 90 90 GLU HB3 H 1.730 0.023 2 919 90 90 GLU HG2 H 2.177 0.023 2 920 90 90 GLU HG3 H 2.177 0.023 2 921 90 90 GLU C C 176.915 0.210 1 922 90 90 GLU CA C 54.410 0.210 1 923 90 90 GLU CB C 33.492 0.210 1 924 90 90 GLU CG C 35.751 0.210 1 925 90 90 GLU N N 117.538 0.210 1 926 91 91 GLU H H 8.704 0.023 1 927 91 91 GLU HA H 5.104 0.023 1 928 91 91 GLU HB2 H 1.973 0.023 1 929 91 91 GLU HB3 H 1.731 0.023 1 930 91 91 GLU HG2 H 2.582 0.023 2 931 91 91 GLU HG3 H 2.154 0.023 2 932 91 91 GLU C C 175.565 0.210 1 933 91 91 GLU CA C 55.713 0.210 1 934 91 91 GLU CB C 28.797 0.210 1 935 91 91 GLU CG C 34.239 0.210 1 936 91 91 GLU N N 123.681 0.210 1 937 92 92 ARG H H 8.349 0.023 1 938 92 92 ARG HA H 4.623 0.023 1 939 92 92 ARG HB2 H 1.560 0.023 2 940 92 92 ARG HB3 H 1.486 0.023 2 941 92 92 ARG HD2 H 3.293 0.023 2 942 92 92 ARG HD3 H 3.043 0.023 2 943 92 92 ARG HE H 7.185 0.023 1 944 92 92 ARG HG2 H 1.548 0.023 2 945 92 92 ARG HG3 H 1.548 0.023 2 946 92 92 ARG C C 178.654 0.210 1 947 92 92 ARG CA C 53.978 0.210 1 948 92 92 ARG CB C 35.007 0.210 1 949 92 92 ARG CD C 42.934 0.210 1 950 92 92 ARG CG C 26.515 0.210 1 951 92 92 ARG N N 125.719 0.210 1 952 92 92 ARG NE N 84.802 0.210 1 953 93 93 LYS H H 8.333 0.023 1 954 93 93 LYS HA H 5.588 0.023 1 955 93 93 LYS HB2 H 1.570 0.023 1 956 93 93 LYS HB3 H 1.496 0.023 1 957 93 93 LYS HD2 H 1.504 0.023 1 958 93 93 LYS HD3 H 1.504 0.023 1 959 93 93 LYS HE2 H 2.725 0.023 2 960 93 93 LYS HE3 H 2.725 0.023 2 961 93 93 LYS HG2 H 1.300 0.023 1 962 93 93 LYS HG3 H 1.178 0.023 1 963 93 93 LYS C C 175.585 0.210 1 964 93 93 LYS CA C 54.823 0.210 1 965 93 93 LYS CB C 34.956 0.210 1 966 93 93 LYS CD C 29.598 0.210 1 967 93 93 LYS CE C 41.957 0.210 1 968 93 93 LYS CG C 25.619 0.210 1 969 93 93 LYS N N 121.609 0.210 1 970 94 94 VAL H H 9.009 0.023 1 971 94 94 VAL HA H 4.125 0.023 1 972 94 94 VAL HB H 1.538 0.023 1 973 94 94 VAL HG1 H 0.818 0.023 2 974 94 94 VAL HG2 H 0.593 0.023 2 975 94 94 VAL C C 178.338 0.210 1 976 94 94 VAL CA C 61.303 0.210 1 977 94 94 VAL CB C 36.856 0.210 1 978 94 94 VAL CG1 C 20.827 0.210 1 979 94 94 VAL CG2 C 20.615 0.210 1 980 94 94 VAL N N 124.617 0.210 1 981 95 95 GLU H H 8.272 0.023 1 982 95 95 GLU HA H 5.200 0.023 1 983 95 95 GLU HB2 H 1.758 0.023 2 984 95 95 GLU HB3 H 1.758 0.023 2 985 95 95 GLU HG2 H 1.980 0.023 2 986 95 95 GLU HG3 H 1.861 0.023 2 987 95 95 GLU C C 176.798 0.210 1 988 95 95 GLU CA C 55.026 0.210 1 989 95 95 GLU CB C 31.043 0.210 1 990 95 95 GLU CG C 36.509 0.210 1 991 95 95 GLU N N 128.329 0.210 1 992 96 96 ILE H H 9.324 0.023 1 993 96 96 ILE HA H 4.128 0.023 1 994 96 96 ILE HB H 1.083 0.023 1 995 96 96 ILE HD1 H -0.313 0.023 1 996 96 96 ILE HG2 H 0.359 0.023 1 997 96 96 ILE C C 181.775 0.210 1 998 96 96 ILE CA C 60.264 0.210 1 999 96 96 ILE CB C 42.883 0.210 1 1000 96 96 ILE CD1 C 14.421 0.210 1 1001 96 96 ILE CG1 C 28.441 0.210 1 1002 96 96 ILE CG2 C 14.777 0.210 1 1003 96 96 ILE N N 127.533 0.210 1 1004 97 97 ALA H H 8.015 0.023 1 1005 97 97 ALA HA H 4.591 0.023 1 1006 97 97 ALA HB H 0.766 0.023 1 1007 97 97 ALA C C 177.356 0.210 1 1008 97 97 ALA CA C 50.737 0.210 1 1009 97 97 ALA CB C 18.832 0.210 1 1010 97 97 ALA N N 128.530 0.210 1 1011 98 98 PHE H H 8.257 0.023 1 1012 98 98 PHE HA H 5.347 0.023 1 1013 98 98 PHE HB2 H 2.734 0.023 2 1014 98 98 PHE HB3 H 1.682 0.023 2 1015 98 98 PHE HD1 H 7.056 0.023 1 1016 98 98 PHE HD2 H 7.056 0.023 1 1017 98 98 PHE HE1 H 7.056 0.023 1 1018 98 98 PHE HE2 H 7.056 0.023 1 1019 98 98 PHE HZ H 7.056 0.023 1 1020 98 98 PHE C C 178.649 0.210 1 1021 98 98 PHE CA C 51.362 0.210 1 1022 98 98 PHE CB C 45.274 0.210 1 1023 98 98 PHE N N 124.137 0.210 1 1024 99 99 TYR H H 9.195 0.023 1 1025 99 99 TYR HA H 5.250 0.023 1 1026 99 99 TYR HB2 H 2.641 0.023 2 1027 99 99 TYR HB3 H 2.524 0.023 2 1028 99 99 TYR HD1 H 7.100 0.023 1 1029 99 99 TYR HD2 H 7.100 0.023 1 1030 99 99 TYR HE1 H 7.100 0.023 1 1031 99 99 TYR HE2 H 7.100 0.023 1 1032 99 99 TYR C C 174.549 0.210 1 1033 99 99 TYR CA C 56.571 0.210 1 1034 99 99 TYR CB C 40.634 0.210 1 1035 99 99 TYR N N 117.178 0.210 1 1036 100 100 ARG H H 8.945 0.023 1 1037 100 100 ARG HE H 6.489 0.023 1 1038 100 100 ARG C C 173.785 0.210 1 1039 100 100 ARG CA C 55.617 0.210 1 1040 100 100 ARG CB C 31.170 0.210 1 1041 100 100 ARG N N 120.043 0.210 1 1042 100 100 ARG NE N 86.028 0.210 1 1043 101 101 LYS H H 8.136 0.023 1 1044 101 101 LYS HA H 3.745 0.023 1 1045 101 101 LYS HB2 H 1.272 0.023 2 1046 101 101 LYS HB3 H 0.291 0.023 2 1047 101 101 LYS HD2 H 1.252 0.023 2 1048 101 101 LYS HD3 H 1.009 0.023 2 1049 101 101 LYS HE2 H 2.564 0.023 2 1050 101 101 LYS HE3 H 2.528 0.023 2 1051 101 101 LYS C C 174.568 0.210 1 1052 101 101 LYS CA C 59.642 0.210 1 1053 101 101 LYS CB C 31.785 0.210 1 1054 101 101 LYS CD C 29.387 0.210 1 1055 101 101 LYS CE C 41.764 0.210 1 1056 101 101 LYS CG C 25.199 0.210 1 1057 101 101 LYS N N 124.075 0.210 1 1058 102 102 ASP H H 7.862 0.023 1 1059 102 102 ASP HA H 4.248 0.023 1 1060 102 102 ASP HB2 H 3.011 0.023 2 1061 102 102 ASP HB3 H 2.523 0.023 2 1062 102 102 ASP C C 174.758 0.210 1 1063 102 102 ASP CA C 53.769 0.210 1 1064 102 102 ASP CB C 39.547 0.210 1 1065 102 102 ASP N N 113.653 0.210 1 1066 103 103 GLY H H 8.284 0.023 1 1067 103 103 GLY HA2 H 4.376 0.023 2 1068 103 103 GLY HA3 H 3.817 0.023 2 1069 103 103 GLY C C 177.357 0.210 1 1070 103 103 GLY CA C 45.097 0.210 1 1071 103 103 GLY N N 109.323 0.210 1 1072 104 104 SER H H 8.460 0.023 1 1073 104 104 SER HA H 4.211 0.023 1 1074 104 104 SER HB2 H 3.764 0.023 2 1075 104 104 SER HB3 H 3.764 0.023 2 1076 104 104 SER C C 179.716 0.210 1 1077 104 104 SER CA C 58.629 0.210 1 1078 104 104 SER CB C 63.774 0.210 1 1079 104 104 SER N N 117.549 0.210 1 1080 105 105 CYS H H 8.445 0.023 1 1081 105 105 CYS HA H 4.772 0.023 1 1082 105 105 CYS HB2 H 2.212 0.023 2 1083 105 105 CYS HB3 H 2.212 0.023 2 1084 105 105 CYS C C 177.729 0.210 1 1085 105 105 CYS CA C 56.446 0.210 1 1086 105 105 CYS CB C 29.462 0.210 1 1087 105 105 CYS N N 121.405 0.210 1 1088 106 106 PHE H H 9.268 0.023 1 1089 106 106 PHE HA H 4.910 0.023 1 1090 106 106 PHE HB2 H 2.894 0.023 2 1091 106 106 PHE HB3 H 2.894 0.023 2 1092 106 106 PHE HD1 H 6.928 0.023 1 1093 106 106 PHE HD2 H 6.928 0.023 1 1094 106 106 PHE HE1 H 6.928 0.023 1 1095 106 106 PHE HE2 H 6.928 0.023 1 1096 106 106 PHE HZ H 6.928 0.023 1 1097 106 106 PHE C C 180.511 0.210 1 1098 106 106 PHE CA C 55.014 0.210 1 1099 106 106 PHE CB C 41.442 0.210 1 1100 106 106 PHE N N 127.819 0.210 1 1101 107 107 LEU H H 8.741 0.023 1 1102 107 107 LEU HA H 4.381 0.023 1 1103 107 107 LEU HB2 H 1.607 0.023 2 1104 107 107 LEU HB3 H 1.301 0.023 2 1105 107 107 LEU HD1 H 0.623 0.023 2 1106 107 107 LEU HD2 H 0.583 0.023 2 1107 107 107 LEU HG H 1.270 0.023 1 1108 107 107 LEU CA C 54.016 0.210 1 1109 107 107 LEU CB C 42.657 0.210 1 1110 107 107 LEU CD1 C 24.600 0.210 1 1111 107 107 LEU CD2 C 23.246 0.210 1 1112 107 107 LEU CG C 27.115 0.210 1 1113 107 107 LEU N N 123.879 0.210 1 1114 108 108 CYS HB2 H 2.680 0.023 2 1115 108 108 CYS HB3 H 2.821 0.023 2 1116 108 108 CYS CB C 32.072 0.210 1 1117 109 109 LEU HA H 4.385 0.023 1 1118 109 109 LEU HB2 H 1.610 0.023 2 1119 109 109 LEU HB3 H 1.302 0.023 2 1120 109 109 LEU C C 176.324 0.210 1 1121 109 109 LEU CA C 54.053 0.210 1 1122 109 109 LEU CB C 42.742 0.210 1 1123 110 110 VAL H H 9.030 0.023 1 1124 110 110 VAL HA H 5.397 0.023 1 1125 110 110 VAL C C 180.185 0.210 1 1126 110 110 VAL CA C 56.638 0.210 1 1127 110 110 VAL CB C 31.974 0.210 1 1128 110 110 VAL N N 125.645 0.210 1 1129 111 111 ASP H H 9.299 0.023 1 1130 111 111 ASP HA H 4.786 0.023 1 1131 111 111 ASP HB2 H 1.637 0.023 1 1132 111 111 ASP HB3 H 1.298 0.023 1 1133 111 111 ASP C C 176.185 0.210 1 1134 111 111 ASP CA C 53.575 0.210 1 1135 111 111 ASP CB C 43.335 0.210 1 1136 111 111 ASP N N 128.092 0.210 1 1137 112 112 VAL H H 9.214 0.023 1 1138 112 112 VAL HA H 4.353 0.023 1 1139 112 112 VAL HB H 1.781 0.023 1 1140 112 112 VAL HG1 H 0.344 0.023 2 1141 112 112 VAL HG2 H 0.742 0.023 2 1142 112 112 VAL C C 178.107 0.210 1 1143 112 112 VAL CA C 61.033 0.210 1 1144 112 112 VAL CB C 32.785 0.210 1 1145 112 112 VAL CG1 C 20.837 0.210 1 1146 112 112 VAL CG2 C 23.227 0.210 1 1147 112 112 VAL N N 129.209 0.210 1 1148 113 113 VAL H H 8.836 0.023 1 1149 113 113 VAL HA H 5.137 0.023 1 1150 113 113 VAL CA C 51.455 0.210 1 1151 113 113 VAL CB C 41.755 0.210 1 1152 113 113 VAL N N 127.499 0.210 1 1153 114 114 PRO HA H 4.199 0.023 1 1154 114 114 PRO HB2 H 1.905 0.023 1 1155 114 114 PRO HD2 H 3.801 0.023 1 1156 114 114 PRO HD3 H 3.694 0.023 1 1157 114 114 PRO HG2 H 1.834 0.023 1 1158 114 114 PRO HG3 H 1.637 0.023 1 1159 114 114 PRO C C 176.149 0.210 1 1160 114 114 PRO CA C 62.513 0.210 1 1161 114 114 PRO CB C 32.490 0.210 1 1162 114 114 PRO CD C 50.626 0.210 1 1163 114 114 PRO CG C 26.931 0.210 1 1164 115 115 VAL H H 8.436 0.023 1 1165 115 115 VAL HA H 4.014 0.023 1 1166 115 115 VAL HB H 1.672 0.023 1 1167 115 115 VAL HG1 H 0.689 0.023 2 1168 115 115 VAL HG2 H 0.689 0.023 2 1169 115 115 VAL C C 177.241 0.210 1 1170 115 115 VAL CA C 62.121 0.210 1 1171 115 115 VAL CB C 32.915 0.210 1 1172 115 115 VAL CG1 C 20.461 0.210 1 1173 115 115 VAL CG2 C 20.461 0.210 1 1174 115 115 VAL N N 124.395 0.210 1 1175 116 116 LYS H H 8.518 0.023 1 1176 116 116 LYS HA H 5.215 0.023 1 1177 116 116 LYS HB2 H 1.521 0.023 2 1178 116 116 LYS HB3 H 1.521 0.023 2 1179 116 116 LYS HG2 H 1.152 0.023 2 1180 116 116 LYS HG3 H 0.905 0.023 2 1181 116 116 LYS C C 175.062 0.210 1 1182 116 116 LYS CA C 54.468 0.210 1 1183 116 116 LYS CB C 35.695 0.210 1 1184 116 116 LYS CD C 29.547 0.210 1 1185 116 116 LYS CE C 42.007 0.210 1 1186 116 116 LYS CG C 26.200 0.210 1 1187 116 116 LYS N N 126.406 0.210 1 1188 117 117 ASN H H 8.393 0.023 1 1189 117 117 ASN HA H 4.622 0.023 1 1190 117 117 ASN HB2 H 3.360 0.023 1 1191 117 117 ASN HB3 H 2.583 0.023 1 1192 117 117 ASN HD21 H 7.505 0.023 2 1193 117 117 ASN HD22 H 7.273 0.023 2 1194 117 117 ASN C C 174.454 0.210 1 1195 117 117 ASN CA C 50.482 0.210 1 1196 117 117 ASN CB C 38.707 0.210 1 1197 117 117 ASN N N 117.872 0.210 1 1198 117 117 ASN ND2 N 111.575 0.210 1 1199 118 118 GLU H H 9.136 0.023 1 1200 118 118 GLU HA H 3.949 0.023 1 1201 118 118 GLU HB2 H 1.974 0.023 1 1202 118 118 GLU HB3 H 1.914 0.023 1 1203 118 118 GLU HG2 H 2.610 0.023 1 1204 118 118 GLU HG3 H 2.292 0.023 1 1205 118 118 GLU C C 175.170 0.210 1 1206 118 118 GLU CA C 59.181 0.210 1 1207 118 118 GLU CB C 28.689 0.210 1 1208 118 118 GLU CG C 34.770 0.210 1 1209 118 118 GLU N N 119.013 0.210 1 1210 119 119 ASP H H 7.323 0.023 1 1211 119 119 ASP HA H 4.641 0.023 1 1212 119 119 ASP HB2 H 2.758 0.023 2 1213 119 119 ASP HB3 H 2.487 0.023 2 1214 119 119 ASP C C 175.547 0.210 1 1215 119 119 ASP CA C 54.272 0.210 1 1216 119 119 ASP CB C 41.259 0.210 1 1217 119 119 ASP N N 116.866 0.210 1 1218 120 120 GLY H H 7.948 0.023 1 1219 120 120 GLY HA2 H 4.201 0.023 1 1220 120 120 GLY HA3 H 3.482 0.023 1 1221 120 120 GLY C C 178.997 0.210 1 1222 120 120 GLY CA C 45.205 0.210 1 1223 120 120 GLY N N 107.623 0.210 1 1224 121 121 ALA H H 7.676 0.023 1 1225 121 121 ALA HA H 4.270 0.023 1 1226 121 121 ALA HB H 1.146 0.023 1 1227 121 121 ALA C C 174.957 0.210 1 1228 121 121 ALA CA C 50.913 0.210 1 1229 121 121 ALA CB C 19.279 0.210 1 1230 121 121 ALA N N 123.899 0.210 1 1231 122 122 VAL H H 8.575 0.023 1 1232 122 122 VAL HA H 3.684 0.023 1 1233 122 122 VAL HB H 1.773 0.023 1 1234 122 122 VAL HG1 H 0.778 0.023 2 1235 122 122 VAL HG2 H 0.186 0.023 2 1236 122 122 VAL CA C 63.770 0.210 1 1237 122 122 VAL CB C 31.224 0.210 1 1238 122 122 VAL CG1 C 22.200 0.210 1 1239 122 122 VAL CG2 C 22.200 0.210 1 1240 122 122 VAL N N 121.991 0.210 1 1241 123 123 ILE H H 8.699 0.023 1 1242 123 123 ILE HA H 4.389 0.023 1 1243 123 123 ILE HB H 1.768 0.023 1 1244 123 123 ILE HD1 H 0.567 0.023 1 1245 123 123 ILE HG12 H 1.163 0.023 1 1246 123 123 ILE HG13 H 0.911 0.023 1 1247 123 123 ILE HG2 H 0.763 0.023 1 1248 123 123 ILE C C 175.563 0.210 1 1249 123 123 ILE CA C 61.333 0.210 1 1250 123 123 ILE CB C 40.088 0.210 1 1251 123 123 ILE CD1 C 13.601 0.210 1 1252 123 123 ILE CG1 C 26.305 0.210 1 1253 123 123 ILE CG2 C 18.854 0.210 1 1254 123 123 ILE N N 118.949 0.210 1 1255 124 124 MET H H 7.782 0.023 1 1256 124 124 MET HA H 5.069 0.023 1 1257 124 124 MET HB2 H 2.081 0.023 2 1258 124 124 MET HB3 H 1.584 0.023 2 1259 124 124 MET HE H 1.877 0.023 1 1260 124 124 MET HG2 H 2.562 0.023 2 1261 124 124 MET HG3 H 2.272 0.023 2 1262 124 124 MET C C 179.522 0.210 1 1263 124 124 MET CA C 54.722 0.210 1 1264 124 124 MET CB C 39.054 0.210 1 1265 124 124 MET CE C 18.341 0.210 1 1266 124 124 MET CG C 33.700 0.210 1 1267 124 124 MET N N 120.427 0.210 1 1268 125 125 PHE H H 8.538 0.023 1 1269 125 125 PHE HA H 5.076 0.023 1 1270 125 125 PHE HB2 H 2.537 0.023 1 1271 125 125 PHE HB3 H 2.281 0.023 1 1272 125 125 PHE HD1 H 6.621 0.023 1 1273 125 125 PHE HD2 H 6.621 0.023 1 1274 125 125 PHE HE1 H 6.621 0.023 1 1275 125 125 PHE HE2 H 6.621 0.023 1 1276 125 125 PHE HZ H 6.621 0.023 1 1277 125 125 PHE C C 177.434 0.210 1 1278 125 125 PHE CA C 57.567 0.210 1 1279 125 125 PHE CB C 44.048 0.210 1 1280 125 125 PHE N N 114.881 0.210 1 1281 126 126 ILE H H 9.150 0.023 1 1282 126 126 ILE HA H 4.691 0.023 1 1283 126 126 ILE HB H 1.374 0.023 1 1284 126 126 ILE HD1 H 0.216 0.023 1 1285 126 126 ILE HG2 H 0.279 0.023 1 1286 126 126 ILE C C 176.888 0.210 1 1287 126 126 ILE CA C 59.901 0.210 1 1288 126 126 ILE CB C 39.756 0.210 1 1289 126 126 ILE CD1 C 14.352 0.210 1 1290 126 126 ILE CG1 C 27.788 0.210 1 1291 126 126 ILE CG2 C 17.554 0.210 1 1292 126 126 ILE N N 122.619 0.210 1 1293 127 127 LEU H H 8.853 0.023 1 1294 127 127 LEU HA H 5.298 0.023 1 1295 127 127 LEU HD1 H 0.689 0.023 2 1296 127 127 LEU HD2 H 0.707 0.023 2 1297 127 127 LEU HG H 1.441 0.023 1 1298 127 127 LEU C C 177.852 0.210 1 1299 127 127 LEU CA C 55.991 0.210 1 1300 127 127 LEU CB C 42.707 0.210 1 1301 127 127 LEU CD1 C 26.654 0.210 1 1302 127 127 LEU CD2 C 24.564 0.210 1 1303 127 127 LEU CG C 31.462 0.210 1 1304 127 127 LEU N N 127.786 0.210 1 1305 128 128 ASN H H 8.677 0.023 1 1306 128 128 ASN HA H 5.490 0.023 1 1307 128 128 ASN HB2 H 2.817 0.023 2 1308 128 128 ASN HB3 H 2.585 0.023 2 1309 128 128 ASN HD21 H 7.283 0.023 2 1310 128 128 ASN HD22 H 6.255 0.023 2 1311 128 128 ASN CA C 52.034 0.210 1 1312 128 128 ASN CB C 42.469 0.210 1 1313 128 128 ASN N N 121.139 0.210 1 1314 128 128 ASN ND2 N 111.537 0.210 1 1315 129 129 PHE H H 9.152 0.023 1 1316 129 129 PHE HA H 4.963 0.023 1 1317 129 129 PHE HB2 H 3.045 0.023 2 1318 129 129 PHE HB3 H 2.710 0.023 2 1319 129 129 PHE HD1 H 7.527 0.023 1 1320 129 129 PHE HD2 H 7.527 0.023 1 1321 129 129 PHE HE1 H 7.527 0.023 1 1322 129 129 PHE HE2 H 7.527 0.023 1 1323 129 129 PHE HZ H 7.527 0.023 1 1324 129 129 PHE C C 176.793 0.210 1 1325 129 129 PHE CA C 57.578 0.210 1 1326 129 129 PHE CB C 41.336 0.210 1 1327 129 129 PHE N N 122.383 0.210 1 1328 130 130 GLU H H 8.602 0.023 1 1329 130 130 GLU HA H 4.817 0.023 1 1330 130 130 GLU HB2 H 2.034 0.023 1 1331 130 130 GLU HB3 H 2.034 0.023 1 1332 130 130 GLU HG2 H 2.268 0.023 1 1333 130 130 GLU HG3 H 2.226 0.023 1 1334 130 130 GLU C C 177.001 0.210 1 1335 130 130 GLU CA C 54.532 0.210 1 1336 130 130 GLU CB C 32.824 0.210 1 1337 130 130 GLU CG C 35.922 0.210 1 1338 130 130 GLU N N 123.199 0.210 1 1339 131 131 VAL H H 8.931 0.023 1 1340 131 131 VAL HA H 4.244 0.023 1 1341 131 131 VAL HB H 1.934 0.023 1 1342 131 131 VAL HG1 H 0.840 0.023 2 1343 131 131 VAL HG2 H 0.930 0.023 2 1344 131 131 VAL C C 175.897 0.210 1 1345 131 131 VAL CA C 63.940 0.210 1 1346 131 131 VAL CB C 32.218 0.210 1 1347 131 131 VAL CG1 C 22.936 0.210 1 1348 131 131 VAL CG2 C 21.523 0.210 1 1349 131 131 VAL N N 126.028 0.210 1 1350 132 132 VAL H H 8.591 0.023 1 1351 132 132 VAL HA H 4.058 0.023 1 1352 132 132 VAL HB H 1.932 0.023 1 1353 132 132 VAL HG1 H 0.764 0.023 2 1354 132 132 VAL HG2 H 0.764 0.023 2 1355 132 132 VAL C C 176.630 0.210 1 1356 132 132 VAL CA C 62.156 0.210 1 1357 132 132 VAL CB C 32.789 0.210 1 1358 132 132 VAL CG1 C 20.980 0.210 1 1359 132 132 VAL CG2 C 20.980 0.210 1 1360 132 132 VAL N N 128.734 0.210 1 1361 133 133 MET H H 8.311 0.023 1 1362 133 133 MET HA H 4.464 0.023 1 1363 133 133 MET HB2 H 1.963 0.023 2 1364 133 133 MET HB3 H 1.963 0.023 2 1365 133 133 MET HE H 2.008 0.023 1 1366 133 133 MET HG2 H 2.511 0.023 2 1367 133 133 MET HG3 H 2.440 0.023 2 1368 133 133 MET C C 176.213 0.210 1 1369 133 133 MET CA C 55.038 0.210 1 1370 133 133 MET CB C 33.142 0.210 1 1371 133 133 MET CE C 16.995 0.210 1 1372 133 133 MET CG C 31.842 0.210 1 1373 133 133 MET N N 123.077 0.210 1 1374 134 134 GLU H H 8.499 0.023 1 1375 134 134 GLU HA H 4.202 0.023 1 1376 134 134 GLU HB2 H 2.000 0.023 2 1377 134 134 GLU HB3 H 1.859 0.023 2 1378 134 134 GLU HG2 H 2.216 0.023 2 1379 134 134 GLU HG3 H 2.160 0.023 2 1380 134 134 GLU C C 175.640 0.210 1 1381 134 134 GLU CA C 56.782 0.210 1 1382 134 134 GLU CB C 30.425 0.210 1 1383 134 134 GLU CG C 36.173 0.210 1 1384 134 134 GLU N N 123.119 0.210 1 1385 135 135 LYS H H 8.354 0.023 1 1386 135 135 LYS HA H 4.205 0.023 1 1387 135 135 LYS HB2 H 1.729 0.023 2 1388 135 135 LYS HB3 H 1.645 0.023 2 1389 135 135 LYS C C 175.456 0.210 1 1390 135 135 LYS CA C 56.513 0.210 1 1391 135 135 LYS CB C 32.913 0.210 1 1392 135 135 LYS N N 121.820 0.210 1 stop_ save_