data_16928 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignment of the N-terminal domain of the voltage-gated potassium channel-hERG ; _BMRB_accession_number 16928 _BMRB_flat_file_name bmr16928.str _Entry_type original _Submission_date 2010-05-14 _Accession_date 2010-05-14 _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 Li Qingxin . . 2 Kang Congbao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 500 "13C chemical shifts" 516 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-12 update BMRB 'update entry citation' 2010-07-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N chemical shift assignments for the N-terminal domain of the voltage-gated potassium channel-hERG.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20607461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Qingxin . . 2 Raida Manfred . . 3 Kang CongBao . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 211 _Page_last 213 _Year 2010 _Details . loop_ _Keyword hERG 'PAS domain' 'voltage gated potassium channel' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hERG N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hERG N-terminal 135 residues' $hERG_NTD 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_hERG_NTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hERG_NTD _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Regulation hERG channel function' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; HMPVRRGHVAPQNTFLDTII RKFEGQSRKFIIANARVENC AVIYCNDGFCELCGYSRAEV MQRPCTCDFLHGPRTQRRAA AQIAQALLGAEERKVEIAFY RKDGSCFLCLVDVVPVKNED GAVIMFILNFEVVMEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 HIS 2 1 MET 3 2 PRO 4 3 VAL 5 4 ARG 6 5 ARG 7 6 GLY 8 7 HIS 9 8 VAL 10 9 ALA 11 10 PRO 12 11 GLN 13 12 ASN 14 13 THR 15 14 PHE 16 15 LEU 17 16 ASP 18 17 THR 19 18 ILE 20 19 ILE 21 20 ARG 22 21 LYS 23 22 PHE 24 23 GLU 25 24 GLY 26 25 GLN 27 26 SER 28 27 ARG 29 28 LYS 30 29 PHE 31 30 ILE 32 31 ILE 33 32 ALA 34 33 ASN 35 34 ALA 36 35 ARG 37 36 VAL 38 37 GLU 39 38 ASN 40 39 CYS 41 40 ALA 42 41 VAL 43 42 ILE 44 43 TYR 45 44 CYS 46 45 ASN 47 46 ASP 48 47 GLY 49 48 PHE 50 49 CYS 51 50 GLU 52 51 LEU 53 52 CYS 54 53 GLY 55 54 TYR 56 55 SER 57 56 ARG 58 57 ALA 59 58 GLU 60 59 VAL 61 60 MET 62 61 GLN 63 62 ARG 64 63 PRO 65 64 CYS 66 65 THR 67 66 CYS 68 67 ASP 69 68 PHE 70 69 LEU 71 70 HIS 72 71 GLY 73 72 PRO 74 73 ARG 75 74 THR 76 75 GLN 77 76 ARG 78 77 ARG 79 78 ALA 80 79 ALA 81 80 ALA 82 81 GLN 83 82 ILE 84 83 ALA 85 84 GLN 86 85 ALA 87 86 LEU 88 87 LEU 89 88 GLY 90 89 ALA 91 90 GLU 92 91 GLU 93 92 ARG 94 93 LYS 95 94 VAL 96 95 GLU 97 96 ILE 98 97 ALA 99 98 PHE 100 99 TYR 101 100 ARG 102 101 LYS 103 102 ASP 104 103 GLY 105 104 SER 106 105 CYS 107 106 PHE 108 107 LEU 109 108 CYS 110 109 LEU 111 110 VAL 112 111 ASP 113 112 VAL 114 113 VAL 115 114 PRO 116 115 VAL 117 116 LYS 118 117 ASN 119 118 GLU 120 119 ASP 121 120 GLY 122 121 ALA 123 122 VAL 124 123 ILE 125 124 MET 126 125 PHE 127 126 ILE 128 127 LEU 129 128 ASN 130 129 PHE 131 130 GLU 132 131 VAL 133 132 VAL 134 133 MET 135 134 GLU 136 135 LYS 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 16946 hERG1-135 99.26 150 100.00 100.00 1.44e-93 BMRB 17066 Potassium_voltage-gated_channel_subfamily_H_member_2 99.26 136 100.00 100.00 2.01e-93 PDB 1BYW "Structure Of The N-Terminal Domain Of The Human-Erg Potassium Channel" 80.88 110 99.09 99.09 1.17e-71 PDB 2L0W "Solution Nmr Structure Of The N-Terminal Pas Domain Of Herg Potassium Channel" 99.26 138 100.00 100.00 2.32e-93 PDB 2L1M "Solution Structure Of The Eag Domain Of The Herg (Kv11.1) K+ Channel" 99.26 150 100.00 100.00 1.44e-93 PDB 2L4R "Nmr Solution Structure Of The N-Terminal Pas Domain Of Herg" 99.26 135 100.00 100.00 2.06e-93 PDB 4HP9 "Crystal Structure Of The N-terminal Truncated Pas Domain From The Herg Potassium Channel" 93.38 128 99.21 100.00 2.04e-86 PDB 4HQA "Crystal Structure Of Pas Domain From The Human Erg (herg) Potassium Channel" 99.26 137 100.00 100.00 1.79e-93 DBJ BAA37096 "HERG [Homo sapiens]" 99.26 1159 100.00 100.00 3.09e-91 DBJ BAB19682 "HERG-USO [Homo sapiens]" 99.26 888 100.00 100.00 1.62e-92 EMBL CAA09232 "ether-a-go-go-related protein [Homo sapiens]" 80.15 1133 100.00 100.00 5.11e-71 EMBL CAB09536 "r-ERG [Rattus norvegicus]" 99.26 1163 100.00 100.00 3.16e-91 EMBL CAB64868 "potassium channel [Canis lupus familiaris]" 99.26 1158 100.00 100.00 3.08e-91 GB AAA62473 "putative potassium channel subunit [Homo sapiens]" 99.26 1159 100.00 100.00 3.09e-91 GB AAC53418 "ether-a-go-go-related protein isoform Merg1a [Mus musculus]" 99.26 1162 100.00 100.00 3.15e-91 GB AAC53420 "Merg1a [Mus musculus]" 99.26 1162 100.00 100.00 3.15e-91 GB AAC53422 "Merg1a' [Mus musculus]" 55.88 1103 100.00 100.00 1.26e-44 GB AAC99425 "potassium channel protein ERG long isoform [Oryctolagus cuniculus]" 89.71 122 100.00 100.00 1.49e-83 REF NP_000229 "potassium voltage-gated channel subfamily H member 2 isoform a [Homo sapiens]" 99.26 1159 100.00 100.00 3.09e-91 REF NP_001003145 "potassium voltage-gated channel subfamily H member 2 [Canis lupus familiaris]" 99.26 1158 100.00 100.00 3.08e-91 REF NP_001092571 "potassium voltage-gated channel subfamily H member 2 [Bos taurus]" 99.26 849 100.00 100.00 4.00e-92 REF NP_001166444 "potassium voltage-gated channel subfamily H member 2 [Cavia porcellus]" 99.26 1158 100.00 100.00 3.08e-91 REF NP_001180587 "potassium voltage-gated channel subfamily H member 2 [Equus caballus]" 99.26 1158 99.26 100.00 8.17e-91 SP O08962 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 99.26 1163 100.00 100.00 3.16e-91 SP O35219 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 99.26 1162 100.00 100.00 3.15e-91 SP Q12809 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Eag homolog; AltName: Full=Ether-a-go-go-rela" 99.26 1159 100.00 100.00 3.09e-91 SP Q8WNY2 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 99.26 1161 100.00 100.00 3.13e-91 SP Q9TSZ3 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 99.26 1158 100.00 100.00 3.08e-91 TPG DAA30311 "TPA: voltage-gated potassium channel, subfamily H, member 2 [Bos taurus]" 99.26 783 100.00 100.00 1.45e-92 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $hERG_NTD Human 9606 Eukaryota Metazoa Homo sapiens 'E.coli BL21(DE3)' 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 _Details $hERG_NTD 'recombinant technology' . Escherichia coli BL21(DE3) pET16b 'the cDNA of hERG NTD was cloned into pET16b and resulting plasmid codes a fusion protein with Factor cleavage site.' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hERG_NTD . mM 0.3 1.0 '[U-100% 15N]' Na-PO4 20 mM . . 'natural abundance' NaCl 150 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hERG_NTD . mM 0.5 1 '[U-100% 13C; U-100% 15N]' Na-PO4 20 mM . . 'natural abundance' NaCl 150 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_nmr800 _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_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM Na-PO4, pH6.5, 150 mM NaCl, 2 mM DTT.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hERG N-terminal 135 residues' _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 3 PRO HA H 4.492 0.02 1 2 2 3 PRO HB2 H 2.323 0.02 2 3 2 3 PRO HB3 H 1.899 0.02 2 4 2 3 PRO C C 176.561 0.3 1 5 2 3 PRO CA C 63.001 0.3 1 6 2 3 PRO CB C 32.384 0.3 1 7 2 3 PRO CD C 51.716 0.3 1 8 2 3 PRO CG C 28.331 0.3 1 9 3 4 VAL H H 8.231 0.02 1 10 3 4 VAL HA H 4.083 0.02 1 11 3 4 VAL HB H 2.056 0.02 1 12 3 4 VAL HG1 H 0.909 0.02 4 13 3 4 VAL C C 176.099 0.3 1 14 3 4 VAL CA C 62.341 0.3 1 15 3 4 VAL CB C 32.989 0.3 1 16 3 4 VAL CG1 C 21.927 0.3 2 17 3 4 VAL N N 121.075 0.3 1 18 4 5 ARG H H 8.415 0.02 1 19 4 5 ARG HA H 4.389 0.02 1 20 4 5 ARG HB2 H 1.795 0.02 2 21 4 5 ARG C C 175.965 0.3 1 22 4 5 ARG CA C 55.829 0.3 1 23 4 5 ARG CB C 31.137 0.3 1 24 4 5 ARG CD C 44.336 0.3 1 25 4 5 ARG CG C 28.016 0.3 1 26 4 5 ARG N N 125.691 0.3 1 27 5 6 ARG H H 8.443 0.02 1 28 5 6 ARG HA H 4.360 0.02 1 29 5 6 ARG HB2 H 1.826 0.02 2 30 5 6 ARG C C 176.637 0.3 1 31 5 6 ARG CA C 56.108 0.3 1 32 5 6 ARG CB C 31.191 0.3 1 33 5 6 ARG CD C 44.291 0.3 1 34 5 6 ARG CG C 28.104 0.3 1 35 5 6 ARG N N 123.437 0.3 1 36 6 7 GLY H H 8.461 0.02 1 37 6 7 GLY HA2 H 3.926 0.02 2 38 6 7 GLY C C 173.599 0.3 1 39 6 7 GLY CA C 45.134 0.3 1 40 6 7 GLY N N 110.400 0.3 1 41 7 8 HIS H H 8.261 0.02 1 42 7 8 HIS HA H 4.684 0.02 1 43 7 8 HIS HB2 H 3.136 0.02 2 44 7 8 HIS CA C 56.970 0.3 1 45 7 8 HIS CB C 31.609 0.3 1 46 7 8 HIS N N 119.440 0.3 1 47 8 9 VAL H H 8.048 0.02 1 48 8 9 VAL HA H 4.127 0.02 1 49 8 9 VAL HB H 2.042 0.02 1 50 8 9 VAL HG1 H 0.841 0.02 4 51 8 9 VAL HG2 H 1.274 0.02 4 52 8 9 VAL C C 175.115 0.3 1 53 8 9 VAL CA C 61.853 0.3 1 54 8 9 VAL CB C 33.287 0.3 1 55 8 9 VAL CG1 C 21.790 0.3 2 56 8 9 VAL N N 122.282 0.3 1 57 9 10 ALA H H 8.394 0.02 1 58 9 10 ALA HA H 4.562 0.02 1 59 9 10 ALA C C 175.377 0.3 1 60 9 10 ALA CA C 50.451 0.3 1 61 9 10 ALA CB C 18.532 0.3 1 62 9 10 ALA N N 129.361 0.3 1 63 10 11 PRO HA H 4.432 0.02 1 64 10 11 PRO HB2 H 2.318 0.02 2 65 10 11 PRO HB3 H 2.052 0.02 2 66 10 11 PRO C C 177.000 0.3 1 67 10 11 PRO CA C 63.465 0.3 1 68 10 11 PRO CB C 32.390 0.3 1 69 10 11 PRO CD C 51.431 0.3 1 70 10 11 PRO CG C 28.403 0.3 1 71 11 12 GLN H H 8.535 0.02 1 72 11 12 GLN HA H 4.272 0.02 1 73 11 12 GLN HB2 H 2.060 0.02 2 74 11 12 GLN HE21 H 7.568 0.02 2 75 11 12 GLN HE22 H 6.823 0.02 2 76 11 12 GLN C C 176.060 0.3 1 77 11 12 GLN CA C 56.272 0.3 1 78 11 12 GLN CB C 29.666 0.3 1 79 11 12 GLN CG C 34.820 0.3 1 80 11 12 GLN N N 120.428 0.3 1 81 11 12 GLN NE2 N 112.557 0.3 1 82 12 13 ASN H H 8.564 0.02 1 83 12 13 ASN HA H 4.784 0.02 1 84 12 13 ASN HB2 H 2.883 0.02 2 85 12 13 ASN HD21 H 7.695 0.02 2 86 12 13 ASN HD22 H 6.860 0.02 2 87 12 13 ASN C C 176.805 0.3 1 88 12 13 ASN CA C 53.738 0.3 1 89 12 13 ASN CB C 39.000 0.3 1 90 12 13 ASN N N 120.259 0.3 1 91 12 13 ASN ND2 N 112.815 0.3 1 92 13 14 THR H H 8.293 0.02 1 93 13 14 THR HA H 4.321 0.02 1 94 13 14 THR HG2 H 1.199 0.02 1 95 13 14 THR C C 175.749 0.3 1 96 13 14 THR CA C 63.522 0.3 1 97 13 14 THR CB C 69.939 0.3 1 98 13 14 THR CG2 C 22.889 0.3 1 99 13 14 THR N N 114.612 0.3 1 100 14 15 PHE H H 8.330 0.02 1 101 14 15 PHE HA H 4.383 0.02 1 102 14 15 PHE HB2 H 3.059 0.02 2 103 14 15 PHE HB3 H 3.209 0.02 2 104 14 15 PHE C C 177.616 0.3 1 105 14 15 PHE CA C 60.781 0.3 1 106 14 15 PHE CB C 39.258 0.3 1 107 14 15 PHE N N 123.300 0.3 1 108 15 16 LEU H H 8.091 0.02 1 109 15 16 LEU HA H 3.813 0.02 1 110 15 16 LEU HB2 H 1.543 0.02 2 111 15 16 LEU HB3 H 1.738 0.02 2 112 15 16 LEU HD1 H 0.822 0.02 4 113 15 16 LEU C C 177.535 0.3 1 114 15 16 LEU CA C 58.072 0.3 1 115 15 16 LEU CB C 42.049 0.3 1 116 15 16 LEU CD1 C 26.788 0.3 2 117 15 16 LEU CG C 25.186 0.3 1 118 15 16 LEU N N 120.130 0.3 1 119 16 17 ASP H H 7.867 0.02 1 120 16 17 ASP HA H 4.239 0.02 1 121 16 17 ASP HB2 H 2.690 0.02 2 122 16 17 ASP C C 178.415 0.3 1 123 16 17 ASP CA C 57.964 0.3 1 124 16 17 ASP CB C 41.333 0.3 1 125 16 17 ASP N N 117.041 0.3 1 126 17 18 THR H H 7.750 0.02 1 127 17 18 THR HA H 4.258 0.02 1 128 17 18 THR HB H 3.854 0.02 1 129 17 18 THR C C 176.236 0.3 1 130 17 18 THR CA C 66.228 0.3 1 131 17 18 THR CB C 69.009 0.3 1 132 17 18 THR CG2 C 22.588 0.3 1 133 17 18 THR N N 114.059 0.3 1 134 18 19 ILE H H 7.482 0.02 1 135 18 19 ILE HA H 3.681 0.02 1 136 18 19 ILE HB H 1.943 0.02 1 137 18 19 ILE C C 177.568 0.3 1 138 18 19 ILE CA C 63.507 0.3 1 139 18 19 ILE CB C 37.129 0.3 1 140 18 19 ILE CD1 C 12.918 0.3 1 141 18 19 ILE CG2 C 19.270 0.3 2 142 18 19 ILE N N 122.944 0.3 1 143 19 20 ILE H H 8.222 0.02 1 144 19 20 ILE HA H 3.442 0.02 1 145 19 20 ILE HB H 1.693 0.02 1 146 19 20 ILE HD1 H 0.184 0.02 1 147 19 20 ILE C C 178.139 0.3 1 148 19 20 ILE CA C 66.678 0.3 1 149 19 20 ILE CB C 38.821 0.3 1 150 19 20 ILE CD1 C 15.221 0.3 1 151 19 20 ILE CG1 C 31.344 0.3 2 152 19 20 ILE CG2 C 18.817 0.3 2 153 19 20 ILE N N 120.331 0.3 1 154 20 21 ARG H H 7.775 0.02 1 155 20 21 ARG HA H 4.063 0.02 1 156 20 21 ARG HB2 H 1.873 0.02 2 157 20 21 ARG C C 179.062 0.3 1 158 20 21 ARG CA C 59.069 0.3 1 159 20 21 ARG CB C 30.393 0.3 1 160 20 21 ARG CD C 44.350 0.3 1 161 20 21 ARG CG C 28.911 0.3 1 162 20 21 ARG N N 115.990 0.3 1 163 21 22 LYS H H 7.598 0.02 1 164 21 22 LYS HA H 3.991 0.02 1 165 21 22 LYS HB2 H 1.757 0.02 2 166 21 22 LYS C C 178.020 0.3 1 167 21 22 LYS CA C 58.735 0.3 1 168 21 22 LYS CB C 32.668 0.3 1 169 21 22 LYS CD C 30.389 0.3 1 170 21 22 LYS CE C 42.721 0.3 1 171 21 22 LYS CG C 25.606 0.3 1 172 21 22 LYS N N 118.807 0.3 1 173 22 23 PHE H H 7.704 0.02 1 174 22 23 PHE HA H 4.204 0.02 1 175 22 23 PHE HB2 H 2.248 0.02 2 176 22 23 PHE HB3 H 2.225 0.02 2 177 22 23 PHE C C 176.777 0.3 1 178 22 23 PHE CA C 59.823 0.3 1 179 22 23 PHE CB C 39.190 0.3 1 180 22 23 PHE N N 117.078 0.3 1 181 23 24 GLU H H 8.279 0.02 1 182 23 24 GLU HA H 4.645 0.02 1 183 23 24 GLU HB2 H 2.283 0.02 2 184 23 24 GLU C C 178.409 0.3 1 185 23 24 GLU CA C 58.262 0.3 1 186 23 24 GLU CB C 30.276 0.3 1 187 23 24 GLU CG C 37.055 0.3 1 188 23 24 GLU N N 120.889 0.3 1 189 24 25 GLY H H 8.429 0.02 1 190 24 25 GLY HA2 H 4.131 0.02 2 191 24 25 GLY C C 174.470 0.3 1 192 24 25 GLY CA C 45.735 0.3 1 193 24 25 GLY N N 109.444 0.3 1 194 25 26 GLN H H 7.980 0.02 1 195 25 26 GLN HA H 4.430 0.02 1 196 25 26 GLN HB2 H 2.336 0.02 2 197 25 26 GLN HB3 H 2.018 0.02 2 198 25 26 GLN HE21 H 7.253 0.02 2 199 25 26 GLN HE22 H 6.798 0.02 2 200 25 26 GLN C C 175.874 0.3 1 201 25 26 GLN CA C 56.247 0.3 1 202 25 26 GLN CB C 29.614 0.3 1 203 25 26 GLN CG C 34.863 0.3 1 204 25 26 GLN N N 118.099 0.3 1 205 25 26 GLN NE2 N 110.964 0.3 1 206 26 27 SER H H 8.669 0.02 1 207 26 27 SER HA H 4.401 0.02 1 208 26 27 SER HB2 H 4.132 0.02 2 209 26 27 SER C C 174.609 0.3 1 210 26 27 SER CA C 58.798 0.3 1 211 26 27 SER CB C 62.532 0.3 1 212 26 27 SER N N 113.915 0.3 1 213 27 28 ARG H H 7.891 0.02 1 214 27 28 ARG HA H 4.659 0.02 1 215 27 28 ARG HB2 H 2.144 0.02 2 216 27 28 ARG HD2 H 2.774 0.02 2 217 27 28 ARG HD3 H 3.047 0.02 2 218 27 28 ARG C C 177.157 0.3 1 219 27 28 ARG CA C 55.746 0.3 1 220 27 28 ARG CB C 32.155 0.3 1 221 27 28 ARG CD C 43.848 0.3 1 222 27 28 ARG CG C 28.633 0.3 1 223 27 28 ARG N N 118.973 0.3 1 224 28 29 LYS H H 9.467 0.02 1 225 28 29 LYS HA H 5.208 0.02 1 226 28 29 LYS HB2 H 1.595 0.02 2 227 28 29 LYS HD2 H 1.944 0.02 2 228 28 29 LYS HG2 H 1.416 0.02 2 229 28 29 LYS C C 173.684 0.3 1 230 28 29 LYS CA C 56.463 0.3 1 231 28 29 LYS CB C 32.975 0.3 1 232 28 29 LYS CD C 31.625 0.3 1 233 28 29 LYS CG C 26.345 0.3 1 234 28 29 LYS N N 124.573 0.3 1 235 29 30 PHE H H 8.432 0.02 1 236 29 30 PHE HA H 6.312 0.02 1 237 29 30 PHE HB2 H 3.362 0.02 2 238 29 30 PHE HB3 H 3.089 0.02 2 239 29 30 PHE C C 171.772 0.3 1 240 29 30 PHE CA C 56.470 0.3 1 241 29 30 PHE CB C 42.888 0.3 1 242 29 30 PHE N N 119.946 0.3 1 243 30 31 ILE H H 8.650 0.02 1 244 30 31 ILE HA H 4.927 0.02 1 245 30 31 ILE HB H 1.937 0.02 1 246 30 31 ILE HD1 H -0.045 0.02 1 247 30 31 ILE HG12 H 1.168 0.02 9 248 30 31 ILE HG2 H 0.724 0.02 4 249 30 31 ILE C C 174.258 0.3 1 250 30 31 ILE CA C 58.499 0.3 1 251 30 31 ILE CB C 41.447 0.3 1 252 30 31 ILE CD1 C 14.576 0.3 1 253 30 31 ILE CG1 C 27.474 0.3 2 254 30 31 ILE CG2 C 18.009 0.3 2 255 30 31 ILE N N 111.413 0.3 1 256 31 32 ILE H H 8.937 0.02 1 257 31 32 ILE HA H 5.247 0.02 1 258 31 32 ILE HB H 1.752 0.02 1 259 31 32 ILE HD1 H 0.933 0.02 1 260 31 32 ILE HG12 H 1.330 0.02 9 261 31 32 ILE C C 174.270 0.3 1 262 31 32 ILE CA C 60.089 0.3 1 263 31 32 ILE CB C 40.792 0.3 1 264 31 32 ILE CD1 C 15.882 0.3 1 265 31 32 ILE CG1 C 28.715 0.3 2 266 31 32 ILE CG2 C 19.313 0.3 2 267 31 32 ILE N N 119.546 0.3 1 268 32 33 ALA H H 9.729 0.02 1 269 32 33 ALA HA H 5.387 0.02 1 270 32 33 ALA HB H 1.378 0.02 1 271 32 33 ALA C C 176.578 0.3 1 272 32 33 ALA CA C 49.871 0.3 1 273 32 33 ALA CB C 25.425 0.3 1 274 32 33 ALA N N 130.658 0.3 1 275 33 34 ASN H H 8.672 0.02 1 276 33 34 ASN HA H 4.782 0.02 1 277 33 34 ASN HB2 H 3.135 0.02 2 278 33 34 ASN HB3 H 2.938 0.02 2 279 33 34 ASN C C 174.020 0.3 1 280 33 34 ASN CA C 52.799 0.3 1 281 33 34 ASN CB C 39.264 0.3 1 282 33 34 ASN N N 118.879 0.3 1 283 34 35 ALA H H 7.626 0.02 1 284 34 35 ALA HA H 4.789 0.02 1 285 34 35 ALA HB H 1.152 0.02 1 286 34 35 ALA C C 177.572 0.3 1 287 34 35 ALA CA C 52.580 0.3 1 288 34 35 ALA CB C 20.584 0.3 1 289 34 35 ALA N N 123.416 0.3 1 290 35 36 ARG H H 8.230 0.02 1 291 35 36 ARG HA H 4.423 0.02 1 292 35 36 ARG HB2 H 2.072 0.02 2 293 35 36 ARG HG2 H 1.870 0.02 2 294 35 36 ARG C C 176.188 0.3 1 295 35 36 ARG CA C 56.253 0.3 1 296 35 36 ARG CB C 30.126 0.3 1 297 35 36 ARG CD C 44.825 0.3 1 298 35 36 ARG CG C 28.423 0.3 1 299 35 36 ARG N N 116.196 0.3 1 300 36 37 VAL H H 7.334 0.02 1 301 36 37 VAL HA H 4.499 0.02 1 302 36 37 VAL HB H 2.269 0.02 1 303 36 37 VAL HG2 H 0.988 0.02 4 304 36 37 VAL C C 176.839 0.3 1 305 36 37 VAL CA C 60.722 0.3 1 306 36 37 VAL CB C 34.131 0.3 1 307 36 37 VAL CG1 C 22.471 0.3 2 308 36 37 VAL CG2 C 20.823 0.3 2 309 36 37 VAL N N 114.220 0.3 1 310 37 38 GLU H H 8.755 0.02 1 311 37 38 GLU HA H 4.099 0.02 1 312 37 38 GLU HB2 H 2.078 0.02 2 313 37 38 GLU C C 176.560 0.3 1 314 37 38 GLU CA C 58.682 0.3 1 315 37 38 GLU CB C 29.758 0.3 1 316 37 38 GLU CG C 37.138 0.3 1 317 37 38 GLU N N 122.951 0.3 1 318 38 39 ASN H H 8.197 0.02 1 319 38 39 ASN HA H 4.645 0.02 1 320 38 39 ASN HB2 H 3.145 0.02 2 321 38 39 ASN HB3 H 2.973 0.02 2 322 38 39 ASN HD21 H 7.521 0.02 2 323 38 39 ASN HD22 H 6.874 0.02 2 324 38 39 ASN C C 174.544 0.3 1 325 38 39 ASN CA C 53.257 0.3 1 326 38 39 ASN CB C 38.139 0.3 1 327 38 39 ASN N N 114.945 0.3 1 328 38 39 ASN ND2 N 111.203 0.3 1 329 39 40 CYS H H 8.327 0.02 1 330 39 40 CYS HA H 4.566 0.02 1 331 39 40 CYS C C 174.434 0.3 1 332 39 40 CYS CA C 59.302 0.3 1 333 39 40 CYS CB C 26.969 0.3 1 334 39 40 CYS N N 117.477 0.3 1 335 40 41 ALA HA H 4.126 0.02 1 336 40 41 ALA HB H 1.225 0.02 1 337 40 41 ALA C C 177.729 0.3 1 338 40 41 ALA CA C 52.390 0.3 1 339 40 41 ALA CB C 20.914 0.3 1 340 41 42 VAL H H 8.640 0.02 1 341 41 42 VAL HA H 3.973 0.02 1 342 41 42 VAL HB H 2.261 0.02 1 343 41 42 VAL C C 177.206 0.3 1 344 41 42 VAL CA C 65.107 0.3 1 345 41 42 VAL CB C 32.607 0.3 1 346 41 42 VAL CG1 C 23.667 0.3 2 347 41 42 VAL N N 120.042 0.3 1 348 42 43 ILE H H 9.233 0.02 1 349 42 43 ILE HA H 4.728 0.02 1 350 42 43 ILE HB H 2.213 0.02 1 351 42 43 ILE HD1 H 1.067 0.02 1 352 42 43 ILE HG12 H 1.339 0.02 9 353 42 43 ILE C C 175.380 0.3 1 354 42 43 ILE CA C 61.177 0.3 1 355 42 43 ILE CB C 40.059 0.3 1 356 42 43 ILE CD1 C 15.137 0.3 1 357 42 43 ILE CG1 C 27.240 0.3 2 358 42 43 ILE CG2 C 19.769 0.3 2 359 42 43 ILE N N 121.390 0.3 1 360 43 44 TYR H H 7.830 0.02 1 361 43 44 TYR HA H 4.649 0.02 1 362 43 44 TYR HB2 H 3.352 0.02 2 363 43 44 TYR HB3 H 2.449 0.02 2 364 43 44 TYR C C 172.774 0.3 1 365 43 44 TYR CA C 59.339 0.3 1 366 43 44 TYR CB C 42.482 0.3 1 367 43 44 TYR N N 121.417 0.3 1 368 44 45 CYS H H 7.817 0.02 1 369 44 45 CYS HA H 4.811 0.02 1 370 44 45 CYS HB2 H 2.613 0.02 2 371 44 45 CYS C C 171.411 0.3 1 372 44 45 CYS CA C 54.336 0.3 1 373 44 45 CYS CB C 32.011 0.3 1 374 44 45 CYS N N 123.546 0.3 1 375 45 46 ASN H H 7.987 0.02 1 376 45 46 ASN HA H 4.538 0.02 1 377 45 46 ASN HB2 H 2.026 0.02 2 378 45 46 ASN HD21 H 7.755 0.02 2 379 45 46 ASN HD22 H 7.226 0.02 2 380 45 46 ASN C C 174.111 0.3 1 381 45 46 ASN CA C 50.749 0.3 1 382 45 46 ASN CB C 39.764 0.3 1 383 45 46 ASN N N 122.925 0.3 1 384 45 46 ASN ND2 N 112.173 0.3 1 385 46 47 ASP H H 9.176 0.02 1 386 46 47 ASP HA H 4.321 0.02 1 387 46 47 ASP HB2 H 2.752 0.02 2 388 46 47 ASP C C 179.224 0.3 1 389 46 47 ASP CA C 57.899 0.3 1 390 46 47 ASP CB C 39.647 0.3 1 391 46 47 ASP N N 121.348 0.3 1 392 47 48 GLY H H 7.981 0.02 1 393 47 48 GLY HA2 H 4.058 0.02 2 394 47 48 GLY C C 176.193 0.3 1 395 47 48 GLY CA C 47.414 0.3 1 396 47 48 GLY N N 105.495 0.3 1 397 48 49 PHE H H 8.204 0.02 1 398 48 49 PHE HA H 3.909 0.02 1 399 48 49 PHE HB2 H 3.147 0.02 2 400 48 49 PHE C C 176.624 0.3 1 401 48 49 PHE CA C 63.011 0.3 1 402 48 49 PHE CB C 39.517 0.3 1 403 48 49 PHE N N 123.987 0.3 1 404 49 50 CYS H H 7.435 0.02 1 405 49 50 CYS HA H 3.972 0.02 1 406 49 50 CYS HB2 H 3.290 0.02 2 407 49 50 CYS HB3 H 2.929 0.02 2 408 49 50 CYS C C 177.426 0.3 1 409 49 50 CYS CA C 63.859 0.3 1 410 49 50 CYS CB C 27.716 0.3 1 411 49 50 CYS N N 119.778 0.3 1 412 50 51 GLU H H 8.283 0.02 1 413 50 51 GLU HA H 3.876 0.02 1 414 50 51 GLU HB2 H 2.028 0.02 2 415 50 51 GLU HG2 H 1.966 0.02 2 416 50 51 GLU C C 178.117 0.3 1 417 50 51 GLU CA C 58.515 0.3 1 418 50 51 GLU CB C 29.783 0.3 1 419 50 51 GLU CG C 37.113 0.3 1 420 50 51 GLU N N 119.468 0.3 1 421 51 52 LEU H H 7.568 0.02 1 422 51 52 LEU HA H 3.936 0.02 1 423 51 52 LEU HB2 H 1.844 0.02 2 424 51 52 LEU HB3 H 1.450 0.02 2 425 51 52 LEU HD1 H 0.648 0.02 4 426 51 52 LEU HD2 H 0.278 0.02 4 427 51 52 LEU C C 176.153 0.3 1 428 51 52 LEU CA C 57.587 0.3 1 429 51 52 LEU CB C 41.937 0.3 1 430 51 52 LEU CD1 C 26.673 0.3 2 431 51 52 LEU CD2 C 24.533 0.3 2 432 51 52 LEU CG C 27.382 0.3 1 433 51 52 LEU N N 119.974 0.3 1 434 52 53 CYS H H 7.300 0.02 1 435 52 53 CYS HA H 4.630 0.02 1 436 52 53 CYS HB2 H 3.098 0.02 2 437 52 53 CYS HB3 H 2.329 0.02 2 438 52 53 CYS C C 174.176 0.3 1 439 52 53 CYS CA C 57.809 0.3 1 440 52 53 CYS CB C 29.848 0.3 1 441 52 53 CYS N N 107.072 0.3 1 442 53 54 GLY H H 8.014 0.02 1 443 53 54 GLY HA2 H 4.306 0.02 2 444 53 54 GLY HA3 H 3.664 0.02 2 445 53 54 GLY C C 173.254 0.3 1 446 53 54 GLY CA C 46.059 0.3 1 447 53 54 GLY N N 111.027 0.3 1 448 54 55 TYR H H 7.494 0.02 1 449 54 55 TYR HA H 4.397 0.02 1 450 54 55 TYR C C 174.094 0.3 1 451 54 55 TYR CA C 57.795 0.3 1 452 54 55 TYR CB C 39.792 0.3 1 453 54 55 TYR N N 119.039 0.3 1 454 55 56 SER H H 8.784 0.02 1 455 55 56 SER HA H 4.340 0.02 1 456 55 56 SER HB2 H 3.437 0.02 2 457 55 56 SER HB3 H 3.641 0.02 2 458 55 56 SER C C 175.316 0.3 1 459 55 56 SER CA C 57.672 0.3 1 460 55 56 SER CB C 66.077 0.3 1 461 55 56 SER N N 116.204 0.3 1 462 56 57 ARG H H 8.852 0.02 1 463 56 57 ARG HA H 3.693 0.02 1 464 56 57 ARG HB2 H 1.744 0.02 2 465 56 57 ARG HG2 H 1.332 0.02 2 466 56 57 ARG C C 178.031 0.3 1 467 56 57 ARG CA C 60.546 0.3 1 468 56 57 ARG CB C 29.895 0.3 1 469 56 57 ARG CD C 43.937 0.3 1 470 56 57 ARG N N 123.092 0.3 1 471 57 58 ALA H H 8.219 0.02 1 472 57 58 ALA HA H 4.030 0.02 1 473 57 58 ALA HB H 1.379 0.02 1 474 57 58 ALA C C 179.648 0.3 1 475 57 58 ALA CA C 54.574 0.3 1 476 57 58 ALA CB C 18.632 0.3 1 477 57 58 ALA N N 118.294 0.3 1 478 58 59 GLU H H 7.537 0.02 1 479 58 59 GLU HA H 4.028 0.02 1 480 58 59 GLU HB2 H 2.502 0.02 2 481 58 59 GLU HB3 H 2.028 0.02 2 482 58 59 GLU C C 175.787 0.3 1 483 58 59 GLU CA C 57.592 0.3 1 484 58 59 GLU CB C 31.420 0.3 1 485 58 59 GLU CG C 38.920 0.3 1 486 58 59 GLU N N 115.726 0.3 1 487 59 60 VAL H H 7.418 0.02 1 488 59 60 VAL HA H 3.381 0.02 1 489 59 60 VAL HB H 2.064 0.02 1 490 59 60 VAL HG1 H 0.841 0.02 4 491 59 60 VAL C C 175.765 0.3 1 492 59 60 VAL CA C 64.277 0.3 1 493 59 60 VAL CB C 34.118 0.3 1 494 59 60 VAL CG1 C 23.251 0.3 2 495 59 60 VAL N N 118.742 0.3 1 496 60 61 MET H H 7.719 0.02 1 497 60 61 MET HA H 3.889 0.02 1 498 60 61 MET HB2 H 1.964 0.02 2 499 60 61 MET C C 176.937 0.3 1 500 60 61 MET CA C 56.251 0.3 1 501 60 61 MET CB C 32.039 0.3 1 502 60 61 MET CG C 34.392 0.3 1 503 60 61 MET N N 115.510 0.3 1 504 61 62 GLN H H 8.525 0.02 1 505 61 62 GLN HA H 3.904 0.02 1 506 61 62 GLN HB2 H 2.390 0.02 2 507 61 62 GLN HE21 H 7.422 0.02 2 508 61 62 GLN HE22 H 6.734 0.02 2 509 61 62 GLN HG2 H 1.890 0.02 2 510 61 62 GLN C C 175.173 0.3 1 511 61 62 GLN CA C 57.875 0.3 1 512 61 62 GLN CB C 27.628 0.3 1 513 61 62 GLN CG C 35.421 0.3 1 514 61 62 GLN N N 112.317 0.3 1 515 61 62 GLN NE2 N 111.419 0.3 1 516 62 63 ARG H H 7.666 0.02 1 517 62 63 ARG HA H 4.586 0.02 1 518 62 63 ARG C C 173.797 0.3 1 519 62 63 ARG CA C 54.441 0.3 1 520 62 63 ARG CB C 29.551 0.3 1 521 62 63 ARG N N 120.353 0.3 1 522 63 64 PRO HA H 4.541 0.02 1 523 63 64 PRO HB2 H 2.578 0.02 2 524 63 64 PRO HB3 H 2.031 0.02 2 525 63 64 PRO C C 179.956 0.3 1 526 63 64 PRO CA C 64.082 0.3 1 527 63 64 PRO CB C 33.109 0.3 1 528 63 64 PRO CD C 48.348 0.3 1 529 63 64 PRO CG C 28.338 0.3 1 530 64 65 CYS H H 8.207 0.02 1 531 64 65 CYS HA H 4.267 0.02 1 532 64 65 CYS HB2 H 3.109 0.02 2 533 64 65 CYS HB3 H 2.791 0.02 2 534 64 65 CYS C C 172.075 0.3 1 535 64 65 CYS CA C 60.753 0.3 1 536 64 65 CYS CB C 28.319 0.3 1 537 64 65 CYS N N 119.974 0.3 1 538 65 66 THR H H 6.948 0.02 1 539 65 66 THR HA H 3.782 0.02 1 540 65 66 THR HB H 3.782 0.02 1 541 65 66 THR HG2 H 1.104 0.02 1 542 65 66 THR C C 174.780 0.3 1 543 65 66 THR CA C 62.978 0.3 1 544 65 66 THR CB C 68.168 0.3 1 545 65 66 THR CG2 C 24.648 0.3 1 546 65 66 THR N N 107.557 0.3 1 547 66 67 CYS H H 8.213 0.02 1 548 66 67 CYS HA H 3.471 0.02 1 549 66 67 CYS HB2 H 2.951 0.02 2 550 66 67 CYS HB3 H 1.653 0.02 2 551 66 67 CYS C C 174.739 0.3 1 552 66 67 CYS CA C 60.709 0.3 1 553 66 67 CYS CB C 24.124 0.3 1 554 66 67 CYS N N 110.460 0.3 1 555 67 68 ASP H H 8.200 0.02 1 556 67 68 ASP HB2 H 2.504 0.02 2 557 67 68 ASP HB3 H 2.358 0.02 2 558 67 68 ASP C C 177.205 0.3 1 559 67 68 ASP CA C 55.773 0.3 1 560 67 68 ASP CB C 39.564 0.3 1 561 67 68 ASP N N 116.670 0.3 1 562 68 69 PHE H H 6.908 0.02 1 563 68 69 PHE HA H 4.439 0.02 1 564 68 69 PHE HB2 H 2.975 0.02 2 565 68 69 PHE C C 175.421 0.3 1 566 68 69 PHE CA C 56.856 0.3 1 567 68 69 PHE CB C 37.410 0.3 1 568 68 69 PHE N N 114.025 0.3 1 569 69 70 LEU H H 7.535 0.02 1 570 69 70 LEU HA H 4.591 0.02 1 571 69 70 LEU HB2 H 1.233 0.02 2 572 69 70 LEU HD1 H 0.724 0.02 4 573 69 70 LEU HD2 H 0.112 0.02 4 574 69 70 LEU C C 176.783 0.3 1 575 69 70 LEU CA C 54.140 0.3 1 576 69 70 LEU CB C 41.326 0.3 1 577 69 70 LEU CD1 C 25.221 0.3 2 578 69 70 LEU CD2 C 26.130 0.3 2 579 69 70 LEU N N 119.364 0.3 1 580 70 71 HIS H H 7.564 0.02 1 581 70 71 HIS HA H 5.305 0.02 1 582 70 71 HIS HB2 H 3.373 0.02 2 583 70 71 HIS HB3 H 3.230 0.02 2 584 70 71 HIS C C 176.144 0.3 1 585 70 71 HIS CA C 55.209 0.3 1 586 70 71 HIS CB C 32.522 0.3 1 587 70 71 HIS N N 118.367 0.3 1 588 71 72 GLY H H 8.841 0.02 1 589 71 72 GLY HA2 H 4.007 0.02 2 590 71 72 GLY C C 173.114 0.3 1 591 71 72 GLY CA C 45.632 0.3 1 592 71 72 GLY N N 110.284 0.3 1 593 72 73 PRO HA H 4.237 0.02 1 594 72 73 PRO HB2 H 2.482 0.02 2 595 72 73 PRO HB3 H 1.932 0.02 2 596 72 73 PRO CA C 67.123 0.3 1 597 72 73 PRO CB C 32.858 0.3 1 598 72 73 PRO CD C 50.039 0.3 1 599 72 73 PRO CG C 28.116 0.3 1 600 73 74 ARG H H 8.650 0.02 1 601 73 74 ARG HA H 4.298 0.02 1 602 73 74 ARG HB2 H 2.048 0.02 2 603 73 74 ARG HB3 H 1.727 0.02 2 604 73 74 ARG C C 176.614 0.3 1 605 73 74 ARG CA C 57.052 0.3 1 606 73 74 ARG CB C 30.649 0.3 1 607 73 74 ARG CD C 44.755 0.3 1 608 73 74 ARG CG C 28.750 0.3 1 609 73 74 ARG N N 111.685 0.3 1 610 74 75 THR H H 8.349 0.02 1 611 74 75 THR HA H 4.177 0.02 1 612 74 75 THR HG2 H 0.735 0.02 1 613 74 75 THR C C 174.554 0.3 1 614 74 75 THR CA C 64.283 0.3 1 615 74 75 THR CB C 68.781 0.3 1 616 74 75 THR N N 119.712 0.3 1 617 75 76 GLN H H 9.175 0.02 1 618 75 76 GLN HA H 4.306 0.02 1 619 75 76 GLN HB2 H 2.217 0.02 2 620 75 76 GLN HE21 H 7.562 0.02 2 621 75 76 GLN HE22 H 6.658 0.02 2 622 75 76 GLN C C 176.945 0.3 1 623 75 76 GLN CA C 56.327 0.3 1 624 75 76 GLN CB C 28.673 0.3 1 625 75 76 GLN CG C 35.028 0.3 1 626 75 76 GLN N N 130.975 0.3 1 627 75 76 GLN NE2 N 112.245 0.3 1 628 76 77 ARG H H 9.038 0.02 1 629 76 77 ARG HA H 3.980 0.02 1 630 76 77 ARG HB2 H 1.960 0.02 2 631 76 77 ARG C C 179.444 0.3 1 632 76 77 ARG CA C 59.265 0.3 1 633 76 77 ARG CB C 29.457 0.3 1 634 76 77 ARG CD C 43.989 0.3 1 635 76 77 ARG CG C 27.830 0.3 1 636 76 77 ARG N N 127.812 0.3 1 637 77 78 ARG H H 8.963 0.02 1 638 77 78 ARG HA H 4.135 0.02 1 639 77 78 ARG C C 178.062 0.3 1 640 77 78 ARG CA C 59.111 0.3 1 641 77 78 ARG CB C 29.818 0.3 1 642 77 78 ARG CD C 44.281 0.3 1 643 77 78 ARG CG C 28.153 0.3 1 644 77 78 ARG N N 118.376 0.3 1 645 78 79 ALA H H 6.720 0.02 1 646 78 79 ALA HA H 4.270 0.02 1 647 78 79 ALA HB H 1.502 0.02 1 648 78 79 ALA C C 178.947 0.3 1 649 78 79 ALA CA C 54.583 0.3 1 650 78 79 ALA CB C 18.878 0.3 1 651 78 79 ALA N N 122.088 0.3 1 652 79 80 ALA H H 7.809 0.02 1 653 79 80 ALA HA H 3.871 0.02 1 654 79 80 ALA HB H 1.396 0.02 1 655 79 80 ALA C C 181.125 0.3 1 656 79 80 ALA CA C 55.171 0.3 1 657 79 80 ALA CB C 18.060 0.3 1 658 79 80 ALA N N 120.909 0.3 1 659 80 81 ALA H H 8.353 0.02 1 660 80 81 ALA HA H 4.249 0.02 1 661 80 81 ALA HB H 1.549 0.02 1 662 80 81 ALA C C 180.039 0.3 1 663 80 81 ALA CA C 54.783 0.3 1 664 80 81 ALA CB C 18.067 0.3 1 665 80 81 ALA N N 121.055 0.3 1 666 81 82 GLN H H 7.737 0.02 1 667 81 82 GLN HA H 4.078 0.02 1 668 81 82 GLN HB2 H 2.528 0.02 2 669 81 82 GLN HB3 H 1.962 0.02 2 670 81 82 GLN HE21 H 7.337 0.02 2 671 81 82 GLN HE22 H 6.707 0.02 2 672 81 82 GLN C C 179.688 0.3 1 673 81 82 GLN CA C 59.182 0.3 1 674 81 82 GLN CB C 29.803 0.3 1 675 81 82 GLN CG C 35.805 0.3 1 676 81 82 GLN N N 118.411 0.3 1 677 81 82 GLN NE2 N 111.489 0.3 1 678 82 83 ILE H H 7.561 0.02 1 679 82 83 ILE HA H 3.431 0.02 1 680 82 83 ILE HB H 1.994 0.02 1 681 82 83 ILE HD1 H 0.595 0.02 1 682 82 83 ILE C C 176.232 0.3 1 683 82 83 ILE CA C 66.278 0.3 1 684 82 83 ILE CB C 37.911 0.3 1 685 82 83 ILE CD1 C 14.968 0.3 1 686 82 83 ILE CG1 C 30.835 0.3 2 687 82 83 ILE CG2 C 17.206 0.3 2 688 82 83 ILE N N 120.914 0.3 1 689 83 84 ALA H H 7.447 0.02 1 690 83 84 ALA HA H 3.825 0.02 1 691 83 84 ALA HB H 1.502 0.02 1 692 83 84 ALA C C 180.816 0.3 1 693 83 84 ALA CA C 55.450 0.3 1 694 83 84 ALA CB C 18.003 0.3 1 695 83 84 ALA N N 119.341 0.3 1 696 84 85 GLN H H 8.398 0.02 1 697 84 85 GLN HA H 3.947 0.02 1 698 84 85 GLN HB2 H 2.119 0.02 2 699 84 85 GLN HE21 H 7.419 0.02 2 700 84 85 GLN HE22 H 6.793 0.02 2 701 84 85 GLN C C 179.322 0.3 1 702 84 85 GLN CA C 58.210 0.3 1 703 84 85 GLN CB C 28.770 0.3 1 704 84 85 GLN CG C 35.002 0.3 1 705 84 85 GLN N N 115.953 0.3 1 706 84 85 GLN NE2 N 112.000 0.3 1 707 85 86 ALA H H 7.813 0.02 1 708 85 86 ALA HA H 4.116 0.02 1 709 85 86 ALA HB H 1.469 0.02 1 710 85 86 ALA C C 179.784 0.3 1 711 85 86 ALA CA C 54.466 0.3 1 712 85 86 ALA CB C 18.148 0.3 1 713 85 86 ALA N N 123.889 0.3 1 714 86 87 LEU H H 7.035 0.02 1 715 86 87 LEU HA H 3.481 0.02 1 716 86 87 LEU HB2 H 1.582 0.02 2 717 86 87 LEU HB3 H 1.328 0.02 2 718 86 87 LEU HD1 H 0.443 0.02 4 719 86 87 LEU HD2 H 0.855 0.02 4 720 86 87 LEU HG H 1.974 0.02 1 721 86 87 LEU C C 177.065 0.3 1 722 86 87 LEU CA C 55.470 0.3 1 723 86 87 LEU CB C 40.541 0.3 1 724 86 87 LEU CD1 C 26.423 0.3 2 725 86 87 LEU CD2 C 22.072 0.3 2 726 86 87 LEU CG C 28.380 0.3 1 727 86 87 LEU N N 114.826 0.3 1 728 87 88 LEU H H 7.317 0.02 1 729 87 88 LEU HA H 4.473 0.02 1 730 87 88 LEU HB2 H 1.764 0.02 2 731 87 88 LEU HD2 H 0.874 0.02 4 732 87 88 LEU C C 178.149 0.3 1 733 87 88 LEU CA C 54.765 0.3 1 734 87 88 LEU CB C 42.424 0.3 1 735 87 88 LEU CD1 C 26.779 0.3 2 736 87 88 LEU CD2 C 23.626 0.3 2 737 87 88 LEU CG C 26.779 0.3 1 738 87 88 LEU N N 117.304 0.3 1 739 88 89 GLY H H 7.617 0.02 1 740 88 89 GLY HA2 H 4.622 0.02 2 741 88 89 GLY HA3 H 3.848 0.02 2 742 88 89 GLY C C 172.939 0.3 1 743 88 89 GLY CA C 44.518 0.3 1 744 88 89 GLY N N 107.281 0.3 1 745 89 90 ALA H H 8.267 0.02 1 746 89 90 ALA HA H 4.567 0.02 1 747 89 90 ALA HB H 1.363 0.02 1 748 89 90 ALA C C 175.856 0.3 1 749 89 90 ALA CA C 50.974 0.3 1 750 89 90 ALA CB C 19.861 0.3 1 751 89 90 ALA N N 120.087 0.3 1 752 90 91 GLU H H 8.038 0.02 1 753 90 91 GLU HA H 4.753 0.02 1 754 90 91 GLU HB2 H 2.069 0.02 2 755 90 91 GLU HB3 H 1.839 0.02 2 756 90 91 GLU C C 175.138 0.3 1 757 90 91 GLU CA C 54.595 0.3 1 758 90 91 GLU CB C 33.725 0.3 1 759 90 91 GLU CG C 36.961 0.3 1 760 90 91 GLU N N 117.928 0.3 1 761 91 92 GLU H H 8.654 0.02 1 762 91 92 GLU HA H 5.145 0.02 1 763 91 92 GLU HB2 H 2.090 0.02 2 764 91 92 GLU C C 176.604 0.3 1 765 91 92 GLU CA C 55.967 0.3 1 766 91 92 GLU CB C 29.682 0.3 1 767 91 92 GLU CG C 36.227 0.3 1 768 91 92 GLU N N 122.844 0.3 1 769 92 93 ARG H H 8.345 0.02 1 770 92 93 ARG HA H 4.740 0.02 1 771 92 93 ARG HB2 H 1.640 0.02 2 772 92 93 ARG C C 173.400 0.3 1 773 92 93 ARG CA C 54.234 0.3 1 774 92 93 ARG CB C 35.320 0.3 1 775 92 93 ARG CD C 43.943 0.3 1 776 92 93 ARG CG C 27.555 0.3 1 777 92 93 ARG N N 124.830 0.3 1 778 93 94 LYS H H 8.350 0.02 1 779 93 94 LYS HA H 5.681 0.02 1 780 93 94 LYS HB2 H 1.677 0.02 2 781 93 94 LYS HD2 H 1.250 0.02 2 782 93 94 LYS C C 176.427 0.3 1 783 93 94 LYS CA C 54.974 0.3 1 784 93 94 LYS CB C 35.247 0.3 1 785 93 94 LYS CD C 30.788 0.3 1 786 93 94 LYS CE C 42.879 0.3 1 787 93 94 LYS CG C 26.228 0.3 1 788 93 94 LYS N N 122.467 0.3 1 789 94 95 VAL H H 9.130 0.02 1 790 94 95 VAL HA H 4.247 0.02 1 791 94 95 VAL HB H 1.664 0.02 1 792 94 95 VAL HG1 H 0.705 0.02 4 793 94 95 VAL HG2 H 0.894 0.02 4 794 94 95 VAL C C 173.621 0.3 1 795 94 95 VAL CA C 61.416 0.3 1 796 94 95 VAL CB C 37.015 0.3 1 797 94 95 VAL CG1 C 21.797 0.3 2 798 94 95 VAL CG2 C 19.952 0.3 2 799 94 95 VAL N N 125.237 0.3 1 800 95 96 GLU H H 8.258 0.02 1 801 95 96 GLU HA H 5.308 0.02 1 802 95 96 GLU HB2 H 1.869 0.02 2 803 95 96 GLU C C 175.337 0.3 1 804 95 96 GLU CA C 55.213 0.3 1 805 95 96 GLU CB C 31.800 0.3 1 806 95 96 GLU CG C 38.616 0.3 1 807 95 96 GLU N N 128.420 0.3 1 808 96 97 ILE H H 9.363 0.02 1 809 96 97 ILE HA H 4.244 0.02 1 810 96 97 ILE HB H 1.203 0.02 1 811 96 97 ILE HD1 H -0.222 0.02 1 812 96 97 ILE C C 170.365 0.3 1 813 96 97 ILE CA C 60.262 0.3 1 814 96 97 ILE CB C 42.962 0.3 1 815 96 97 ILE CD1 C 15.380 0.3 1 816 96 97 ILE CG1 C 29.312 0.3 2 817 96 97 ILE N N 127.738 0.3 1 818 97 98 ALA H H 8.070 0.02 1 819 97 98 ALA HA H 4.713 0.02 1 820 97 98 ALA HB H 0.845 0.02 1 821 97 98 ALA C C 174.631 0.3 1 822 97 98 ALA CA C 50.792 0.3 1 823 97 98 ALA CB C 18.995 0.3 1 824 97 98 ALA N N 128.882 0.3 1 825 98 99 PHE H H 8.299 0.02 1 826 98 99 PHE HA H 5.446 0.02 1 827 98 99 PHE HB2 H 1.785 0.02 2 828 98 99 PHE HB3 H 2.838 0.02 2 829 98 99 PHE C C 173.520 0.3 1 830 98 99 PHE CA C 51.585 0.3 1 831 98 99 PHE CB C 45.629 0.3 1 832 98 99 PHE N N 123.961 0.3 1 833 99 100 TYR H H 9.331 0.02 1 834 99 100 TYR HA H 5.360 0.02 1 835 99 100 TYR HB2 H 2.694 0.02 2 836 99 100 TYR C C 177.552 0.3 1 837 99 100 TYR CA C 56.672 0.3 1 838 99 100 TYR CB C 40.689 0.3 1 839 99 100 TYR N N 117.274 0.3 1 840 100 101 ARG H H 8.998 0.02 1 841 100 101 ARG HA H 4.802 0.02 1 842 100 101 ARG HD2 H 2.480 0.02 2 843 100 101 ARG C C 178.318 0.3 1 844 100 101 ARG CA C 55.664 0.3 1 845 100 101 ARG CB C 31.480 0.3 1 846 100 101 ARG CD C 44.773 0.3 1 847 100 101 ARG N N 120.084 0.3 1 848 101 102 LYS H H 8.191 0.02 1 849 101 102 LYS HA H 3.851 0.02 1 850 101 102 LYS HB2 H 1.369 0.02 2 851 101 102 LYS HE2 H 2.372 0.02 2 852 101 102 LYS C C 177.454 0.3 1 853 101 102 LYS CA C 59.715 0.3 1 854 101 102 LYS CD C 30.449 0.3 1 855 101 102 LYS CE C 43.001 0.3 1 856 101 102 LYS CG C 26.067 0.3 1 857 101 102 LYS N N 124.114 0.3 1 858 102 103 ASP H H 7.890 0.02 1 859 102 103 ASP HA H 4.351 0.02 1 860 102 103 ASP HB2 H 3.128 0.02 2 861 102 103 ASP HB3 H 2.636 0.02 2 862 102 103 ASP C C 177.312 0.3 1 863 102 103 ASP CA C 53.925 0.3 1 864 102 103 ASP CB C 39.975 0.3 1 865 102 103 ASP N N 113.731 0.3 1 866 103 104 GLY H H 8.341 0.02 1 867 103 104 GLY HA2 H 4.503 0.02 2 868 103 104 GLY HA3 H 3.917 0.02 2 869 103 104 GLY C C 174.690 0.3 1 870 103 104 GLY CA C 45.249 0.3 1 871 103 104 GLY N N 109.516 0.3 1 872 104 105 SER H H 8.523 0.02 1 873 104 105 SER HA H 4.562 0.02 1 874 104 105 SER HB2 H 4.044 0.02 2 875 104 105 SER C C 172.233 0.3 1 876 104 105 SER CA C 58.706 0.3 1 877 104 105 SER CB C 64.107 0.3 1 878 104 105 SER N N 117.837 0.3 1 879 105 106 CYS H H 8.513 0.02 1 880 105 106 CYS HA H 4.886 0.02 1 881 105 106 CYS HB2 H 2.320 0.02 2 882 105 106 CYS HB3 H 1.828 0.02 2 883 105 106 CYS C C 173.978 0.3 1 884 105 106 CYS CA C 56.438 0.3 1 885 105 106 CYS CB C 29.936 0.3 1 886 105 106 CYS N N 121.619 0.3 1 887 106 107 PHE H H 9.276 0.02 1 888 106 107 PHE HA H 5.037 0.02 1 889 106 107 PHE HB2 H 3.018 0.02 2 890 106 107 PHE C C 171.650 0.3 1 891 106 107 PHE CA C 55.125 0.3 1 892 106 107 PHE CB C 41.659 0.3 1 893 106 107 PHE N N 127.405 0.3 1 894 107 108 LEU H H 8.860 0.02 1 895 107 108 LEU HA H 4.477 0.02 1 896 107 108 LEU HB2 H 1.774 0.02 2 897 107 108 LEU HB3 H 1.380 0.02 2 898 107 108 LEU HD1 H 0.701 0.02 4 899 107 108 LEU C C 175.544 0.3 1 900 107 108 LEU CA C 54.127 0.3 1 901 107 108 LEU CB C 43.335 0.3 1 902 107 108 LEU CD1 C 25.819 0.3 2 903 107 108 LEU CD2 C 24.214 0.3 2 904 107 108 LEU CG C 27.737 0.3 1 905 107 108 LEU N N 123.918 0.3 1 906 108 109 CYS H H 9.154 0.02 1 907 108 109 CYS HA H 5.499 0.02 1 908 108 109 CYS HB2 H 2.884 0.02 2 909 108 109 CYS C C 171.937 0.3 1 910 108 109 CYS CA C 56.795 0.3 1 911 108 109 CYS CB C 32.387 0.3 1 912 108 109 CYS N N 126.645 0.3 1 913 109 110 LEU H H 9.337 0.02 1 914 109 110 LEU HB2 H 1.594 0.02 2 915 109 110 LEU HB3 H 1.457 0.02 2 916 109 110 LEU HD1 H 0.824 0.02 4 917 109 110 LEU HD2 H 0.41 0.02 4 918 109 110 LEU C C 176.000 0.3 1 919 109 110 LEU CA C 53.715 0.3 1 920 109 110 LEU CB C 43.634 0.3 1 921 109 110 LEU CD1 C 25.525 0.3 2 922 109 110 LEU CG C 28.056 0.3 1 923 109 110 LEU N N 127.981 0.3 1 924 110 111 VAL H H 9.301 0.02 1 925 110 111 VAL HA H 4.579 0.02 1 926 110 111 VAL HB H 1.887 0.02 1 927 110 111 VAL HG1 H 0.800 0.02 4 928 110 111 VAL HG2 H 0.393 0.02 4 929 110 111 VAL C C 174.361 0.3 1 930 110 111 VAL CA C 60.883 0.3 1 931 110 111 VAL CB C 33.439 0.3 1 932 110 111 VAL CG1 C 24.170 0.3 2 933 110 111 VAL CG2 C 21.724 0.3 2 934 110 111 VAL N N 129.195 0.3 1 935 111 112 ASP H H 8.881 0.02 1 936 111 112 ASP HA H 5.295 0.02 1 937 111 112 ASP HB2 H 2.703 0.02 2 938 111 112 ASP C C 174.505 0.3 1 939 111 112 ASP CA C 52.141 0.3 1 940 111 112 ASP CB C 42.772 0.3 1 941 111 112 ASP N N 127.124 0.3 1 942 112 113 VAL H H 9.264 0.02 1 943 112 113 VAL HA H 4.336 0.02 1 944 112 113 VAL HB H 2.164 0.02 1 945 112 113 VAL HG1 H 0.685 0.02 4 946 112 113 VAL HG2 H 0.648 0.02 4 947 112 113 VAL C C 174.708 0.3 1 948 112 113 VAL CA C 62.551 0.3 1 949 112 113 VAL CB C 32.441 0.3 1 950 112 113 VAL CG1 C 22.904 0.3 2 951 112 113 VAL CG2 C 21.109 0.3 2 952 112 113 VAL N N 126.384 0.3 1 953 113 114 VAL H H 9.452 0.02 1 954 113 114 VAL HA H 4.564 0.02 1 955 113 114 VAL C C 174.210 0.3 1 956 113 114 VAL CA C 59.635 0.3 1 957 113 114 VAL CB C 34.939 0.3 1 958 113 114 VAL N N 126.852 0.3 1 959 114 115 PRO HA H 4.318 0.02 1 960 114 115 PRO HB2 H 2.027 0.02 2 961 114 115 PRO HB3 H 1.593 0.02 2 962 114 115 PRO CD C 51.750 0.3 1 963 114 115 PRO CG C 27.855 0.3 1 964 115 116 VAL H H 8.496 0.02 1 965 115 116 VAL HA H 4.130 0.02 1 966 115 116 VAL HB H 1.790 0.02 1 967 115 116 VAL HG2 H 0.828 0.02 4 968 115 116 VAL C C 174.856 0.3 1 969 115 116 VAL CA C 62.152 0.3 1 970 115 116 VAL CB C 33.141 0.3 1 971 115 116 VAL CG1 C 21.706 0.3 2 972 115 116 VAL N N 124.469 0.3 1 973 116 117 LYS H H 8.568 0.02 1 974 116 117 LYS HA H 5.319 0.02 1 975 116 117 LYS HB2 H 1.655 0.02 2 976 116 117 LYS HG2 H 1.093 0.02 2 977 116 117 LYS C C 176.972 0.3 1 978 116 117 LYS CA C 54.509 0.3 1 979 116 117 LYS CB C 36.061 0.3 1 980 116 117 LYS CE C 43.078 0.3 1 981 116 117 LYS CG C 28.824 0.3 1 982 116 117 LYS N N 126.547 0.3 1 983 117 118 ASN H H 8.434 0.02 1 984 117 118 ASN HA H 4.744 0.02 1 985 117 118 ASN HB2 H 3.485 0.02 2 986 117 118 ASN HB3 H 2.694 0.02 2 987 117 118 ASN HD21 H 7.559 0.02 2 988 117 118 ASN HD22 H 7.305 0.02 2 989 117 118 ASN C C 177.574 0.3 1 990 117 118 ASN CA C 50.492 0.3 1 991 117 118 ASN CB C 39.095 0.3 1 992 117 118 ASN N N 117.981 0.3 1 993 117 118 ASN ND2 N 111.679 0.3 1 994 118 119 GLU H H 9.161 0.02 1 995 118 119 GLU HA H 4.069 0.02 1 996 118 119 GLU HB2 H 2.063 0.02 2 997 118 119 GLU C C 176.931 0.3 1 998 118 119 GLU CA C 59.326 0.3 1 999 118 119 GLU CB C 29.155 0.3 1 1000 118 119 GLU CG C 37.304 0.3 1 1001 118 119 GLU N N 119.133 0.3 1 1002 119 120 ASP H H 7.381 0.02 1 1003 119 120 ASP HA H 4.756 0.02 1 1004 119 120 ASP HB2 H 2.811 0.02 2 1005 119 120 ASP HB3 H 2.620 0.02 2 1006 119 120 ASP C C 176.538 0.3 1 1007 119 120 ASP CA C 54.368 0.3 1 1008 119 120 ASP CB C 41.746 0.3 1 1009 119 120 ASP N N 117.059 0.3 1 1010 120 121 GLY H H 8.011 0.02 1 1011 120 121 GLY HA2 H 4.318 0.02 2 1012 120 121 GLY HA3 H 3.592 0.02 2 1013 120 121 GLY C C 173.088 0.3 1 1014 120 121 GLY CA C 45.306 0.3 1 1015 120 121 GLY N N 107.721 0.3 1 1016 121 122 ALA H H 7.739 0.02 1 1017 121 122 ALA HA H 4.385 0.02 1 1018 121 122 ALA HB H 1.253 0.02 1 1019 121 122 ALA C C 177.076 0.3 1 1020 121 122 ALA CA C 51.013 0.3 1 1021 121 122 ALA CB C 19.527 0.3 1 1022 121 122 ALA N N 124.036 0.3 1 1023 122 123 VAL H H 8.601 0.02 1 1024 122 123 VAL HA H 3.808 0.02 1 1025 122 123 VAL HB H 2.000 0.02 1 1026 122 123 VAL HG1 H 0.278 0.02 4 1027 122 123 VAL HG2 H 0.802 0.02 4 1028 122 123 VAL C C 176.325 0.3 1 1029 122 123 VAL CA C 63.729 0.3 1 1030 122 123 VAL CB C 31.548 0.3 1 1031 122 123 VAL CG1 C 22.988 0.3 2 1032 122 123 VAL CG2 C 21.375 0.3 2 1033 122 123 VAL N N 122.134 0.3 1 1034 123 124 ILE H H 8.580 0.02 1 1035 123 124 ILE HA H 4.479 0.02 1 1036 123 124 ILE HB H 1.860 0.02 1 1037 123 124 ILE HD1 H 0.893 0.02 1 1038 123 124 ILE HG2 H 0.821 0.02 4 1039 123 124 ILE C C 176.419 0.3 1 1040 123 124 ILE CA C 61.418 0.3 1 1041 123 124 ILE CB C 40.338 0.3 1 1042 123 124 ILE CD1 C 14.615 0.3 1 1043 123 124 ILE CG1 C 27.129 0.3 2 1044 123 124 ILE CG2 C 19.723 0.3 2 1045 123 124 ILE N N 120.592 0.3 1 1046 124 125 MET H H 7.833 0.02 1 1047 124 125 MET HA H 5.196 0.02 1 1048 124 125 MET HB2 H 2.208 0.02 2 1049 124 125 MET HB3 H 1.700 0.02 2 1050 124 125 MET HG2 H 2.648 0.02 2 1051 124 125 MET C C 172.531 0.3 1 1052 124 125 MET CA C 54.740 0.3 1 1053 124 125 MET CB C 39.355 0.3 1 1054 124 125 MET CG C 34.632 0.3 1 1055 124 125 MET N N 120.335 0.3 1 1056 125 126 PHE H H 8.608 0.02 1 1057 125 126 PHE HA H 5.204 0.02 1 1058 125 126 PHE HB2 H 2.571 0.02 2 1059 125 126 PHE C C 174.624 0.3 1 1060 125 126 PHE CA C 57.592 0.3 1 1061 125 126 PHE CB C 44.430 0.3 1 1062 125 126 PHE N N 115.003 0.3 1 1063 126 127 ILE H H 9.204 0.02 1 1064 126 127 ILE HA H 4.821 0.02 1 1065 126 127 ILE HB H 1.499 0.02 1 1066 126 127 ILE HD1 H 0.338 0.02 1 1067 126 127 ILE HG12 H 1.057 0.02 9 1068 126 127 ILE HG2 H 0.686 0.02 4 1069 126 127 ILE C C 175.136 0.3 1 1070 126 127 ILE CA C 59.951 0.3 1 1071 126 127 ILE CB C 40.162 0.3 1 1072 126 127 ILE CD1 C 15.238 0.3 1 1073 126 127 ILE CG1 C 28.719 0.3 2 1074 126 127 ILE CG2 C 18.433 0.3 2 1075 126 127 ILE N N 122.698 0.3 1 1076 127 128 LEU H H 8.874 0.02 1 1077 127 128 LEU HA H 5.481 0.02 1 1078 127 128 LEU HB2 H 1.579 0.02 2 1079 127 128 LEU HB3 H 1.199 0.02 2 1080 127 128 LEU HD1 H 0.762 0.02 4 1081 127 128 LEU HD2 H 0.384 0.02 4 1082 127 128 LEU C C 174.356 0.3 1 1083 127 128 LEU CA C 55.881 0.3 1 1084 127 128 LEU CB C 43.250 0.3 1 1085 127 128 LEU CD1 C 27.437 0.3 2 1086 127 128 LEU CD2 C 25.511 0.3 2 1087 127 128 LEU N N 128.019 0.3 1 1088 128 129 ASN H H 8.698 0.02 1 1089 128 129 ASN HA H 5.366 0.02 1 1090 128 129 ASN HB2 H 3.001 0.02 2 1091 128 129 ASN HB3 H 2.782 0.02 2 1092 128 129 ASN HD21 H 7.454 0.02 2 1093 128 129 ASN HD22 H 6.355 0.02 2 1094 128 129 ASN C C 174.349 0.3 1 1095 128 129 ASN CA C 52.117 0.3 1 1096 128 129 ASN CB C 43.140 0.3 1 1097 128 129 ASN N N 121.250 0.3 1 1098 128 129 ASN ND2 N 118.354 0.3 1 1099 129 130 PHE H H 9.153 0.02 1 1100 129 130 PHE HA H 4.975 0.02 1 1101 129 130 PHE C C 175.288 0.3 1 1102 129 130 PHE CA C 57.670 0.3 1 1103 129 130 PHE CB C 41.844 0.3 1 1104 129 130 PHE N N 122.197 0.3 1 1105 130 131 GLU H H 8.684 0.02 1 1106 130 131 GLU HA H 4.931 0.02 1 1107 130 131 GLU HB2 H 2.139 0.02 2 1108 130 131 GLU C C 175.088 0.3 1 1109 130 131 GLU CA C 54.699 0.3 1 1110 130 131 GLU CB C 33.356 0.3 1 1111 130 131 GLU CG C 37.128 0.3 1 1112 130 131 GLU N N 123.339 0.3 1 1113 131 132 VAL H H 8.990 0.02 1 1114 131 132 VAL HA H 4.323 0.02 1 1115 131 132 VAL HB H 2.062 0.02 1 1116 131 132 VAL HG2 H 0.918 0.02 4 1117 131 132 VAL C C 176.181 0.3 1 1118 131 132 VAL CA C 64.039 0.3 1 1119 131 132 VAL CB C 32.676 0.3 1 1120 131 132 VAL CG1 C 24.052 0.3 2 1121 131 132 VAL CG2 C 22.344 0.3 2 1122 131 132 VAL N N 126.221 0.3 1 1123 132 133 VAL H H 8.848 0.02 1 1124 132 133 VAL HA H 4.132 0.02 1 1125 132 133 VAL HB H 1.814 0.02 1 1126 132 133 VAL HG1 H 0.864 0.02 4 1127 132 133 VAL C C 175.623 0.3 1 1128 132 133 VAL CA C 62.736 0.3 1 1129 132 133 VAL CB C 33.242 0.3 1 1130 132 133 VAL CG1 C 22.188 0.3 2 1131 132 133 VAL N N 129.191 0.3 1 1132 133 134 MET H H 8.157 0.02 1 1133 133 134 MET HA H 4.623 0.02 1 1134 133 134 MET HB2 H 2.136 0.02 2 1135 133 134 MET HG2 H 2.486 0.02 2 1136 133 134 MET C C 175.313 0.3 1 1137 133 134 MET CA C 55.154 0.3 1 1138 133 134 MET CB C 33.949 0.3 1 1139 133 134 MET CG C 32.555 0.3 1 1140 133 134 MET N N 121.367 0.3 1 1141 134 135 GLU H H 8.583 0.02 1 1142 134 135 GLU HA H 4.374 0.02 1 1143 134 135 GLU HB2 H 2.161 0.02 2 1144 134 135 GLU HB3 H 1.962 0.02 2 1145 134 135 GLU C C 175.389 0.3 1 1146 134 135 GLU CA C 56.743 0.3 1 1147 134 135 GLU CB C 30.802 0.3 1 1148 134 135 GLU CG C 37.312 0.3 1 1149 134 135 GLU N N 123.608 0.3 1 1150 135 136 LYS H H 8.073 0.02 1 1151 135 136 LYS HA H 4.201 0.02 1 1152 135 136 LYS C C 180.978 0.3 1 1153 135 136 LYS CA C 56.992 0.3 1 1154 135 136 LYS CB C 34.187 0.3 1 1155 135 136 LYS N N 127.686 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 12 '12,12' '50,50,50,51,51,51' '112,112,112' '248,248,248' '303,303,303' '425,425,425,426,426,426' '490,490,490' '572,572,572,573,573,573' '718,718,718,719,719,719' '731,731,731' '792,792,792,793,793,793' '898,898,898' '916,916,916,917,917,917' '927,927,927,928,928,928' '945,945,945,946,946,946' '967,967,967' '1026,1026,1026,1027,1027,1027' '1038,1038,1038' '1068,1068,1068' '1080,1080,1080,1081,1081,1081' '1116,1116,1116' '1126,1126,1126' stop_ save_