data_15964 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Oxidised ERp18 ; _BMRB_accession_number 15964 _BMRB_flat_file_name bmr15964.str _Entry_type original _Submission_date 2008-09-25 _Accession_date 2008-09-25 _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 Rowe Michelle L. . 2 Alanen Heli I. . 3 Ruddock Lloyd W. . 4 Kelly Geoff . . 5 Schmidt Jurgen M. . 6 Williamson Richard A. . 7 Howard Mark J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 884 "13C chemical shifts" 589 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-25 update author 'complete entry citation' 2009-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 7430 'Reduced ERp18' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure and Dynamics of ERp18: a Small ER Resident Oxidoreductase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19361226 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rowe Michelle L. . 2 Ruddock Lloyd W. . 3 Kelly Geoff . . 4 Schmidt Jurgen M. . 5 Williamson Richard A. . 6 Howard Mark J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 48 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4596 _Page_last 4606 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'Functional Characterization of ERp18, a New Endoplasmic Reticulum-located Thioredoxin Superfamily Member' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12761212 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alanen Heli I. . 2 Williamson Richard A. . 3 Howard Mark J. . 4 Lappi Anna-Kaisa . . 5 Jantti Heli P. . 6 Rautio Sini M. . 7 Kellokupu Sakari . . 8 Ruddock Lloyd W. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full . _Journal_volume 278 _Journal_issue 31 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 28912 _Page_last 28920 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ERp18 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ERp18 $ERp18 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_ERp18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ERp18 _Molecular_mass 17771 _Mol_thiol_state 'all disulfide bound' _Details 'The molecule contains an N-terminal His-tag (MHHHHHHM) followed by the ERp18 sequence with the first S being residue 24 in full length ERp18 numbering' ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; MHHHHHHMSDGHNGLGKGFG DHIHWRTLEDGKKEAAASGL PLMVIIHKSWCGACKALKPK FAESTEISELSHNFVMVNLE DEEEPKDEDFSPDGGYIPRI LFLDPSGKVHPEIINENGNP SYKYFYVSAEQVVQGMKEAQ ERLTGDAFRKKHLEDEL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 MET 2 17 HIS 3 18 HIS 4 19 HIS 5 20 HIS 6 21 HIS 7 22 HIS 8 23 MET 9 24 SER 10 25 ASP 11 26 GLY 12 27 HIS 13 28 ASN 14 29 GLY 15 30 LEU 16 31 GLY 17 32 LYS 18 33 GLY 19 34 PHE 20 35 GLY 21 36 ASP 22 37 HIS 23 38 ILE 24 39 HIS 25 40 TRP 26 41 ARG 27 42 THR 28 43 LEU 29 44 GLU 30 45 ASP 31 46 GLY 32 47 LYS 33 48 LYS 34 49 GLU 35 50 ALA 36 51 ALA 37 52 ALA 38 53 SER 39 54 GLY 40 55 LEU 41 56 PRO 42 57 LEU 43 58 MET 44 59 VAL 45 60 ILE 46 61 ILE 47 62 HIS 48 63 LYS 49 64 SER 50 65 TRP 51 66 CYS 52 67 GLY 53 68 ALA 54 69 CYS 55 70 LYS 56 71 ALA 57 72 LEU 58 73 LYS 59 74 PRO 60 75 LYS 61 76 PHE 62 77 ALA 63 78 GLU 64 79 SER 65 80 THR 66 81 GLU 67 82 ILE 68 83 SER 69 84 GLU 70 85 LEU 71 86 SER 72 87 HIS 73 88 ASN 74 89 PHE 75 90 VAL 76 91 MET 77 92 VAL 78 93 ASN 79 94 LEU 80 95 GLU 81 96 ASP 82 97 GLU 83 98 GLU 84 99 GLU 85 100 PRO 86 101 LYS 87 102 ASP 88 103 GLU 89 104 ASP 90 105 PHE 91 106 SER 92 107 PRO 93 108 ASP 94 109 GLY 95 110 GLY 96 111 TYR 97 112 ILE 98 113 PRO 99 114 ARG 100 115 ILE 101 116 LEU 102 117 PHE 103 118 LEU 104 119 ASP 105 120 PRO 106 121 SER 107 122 GLY 108 123 LYS 109 124 VAL 110 125 HIS 111 126 PRO 112 127 GLU 113 128 ILE 114 129 ILE 115 130 ASN 116 131 GLU 117 132 ASN 118 133 GLY 119 134 ASN 120 135 PRO 121 136 SER 122 137 TYR 123 138 LYS 124 139 TYR 125 140 PHE 126 141 TYR 127 142 VAL 128 143 SER 129 144 ALA 130 145 GLU 131 146 GLN 132 147 VAL 133 148 VAL 134 149 GLN 135 150 GLY 136 151 MET 137 152 LYS 138 153 GLU 139 154 ALA 140 155 GLN 141 156 GLU 142 157 ARG 143 158 LEU 144 159 THR 145 160 GLY 146 161 ASP 147 162 ALA 148 163 PHE 149 164 ARG 150 165 LYS 151 166 LYS 152 167 HIS 153 168 LEU 154 169 GLU 155 170 ASP 156 171 GLU 157 172 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16962 ERp18 100.00 157 100.00 100.00 1.83e-111 PDB 2K8V "Solution Structure Of Oxidised Erp18" 100.00 157 100.00 100.00 1.83e-111 DBJ BAG52132 "unnamed protein product [Homo sapiens]" 94.90 172 100.00 100.00 8.94e-105 GB AAD20035 "Unknown [Homo sapiens]" 94.90 172 100.00 100.00 8.94e-105 GB AAH01493 "Thioredoxin domain containing 12 (endoplasmic reticulum) [Homo sapiens]" 94.90 172 100.00 100.00 8.94e-105 GB AAH08913 "Thioredoxin domain containing 12 (endoplasmic reticulum) [Homo sapiens]" 94.90 172 99.33 99.33 2.12e-103 GB AAH08953 "Thioredoxin domain containing 12 (endoplasmic reticulum) [Homo sapiens]" 94.90 172 100.00 100.00 8.94e-105 GB AAN34781 "thioredoxin-like protein p19 [Homo sapiens]" 94.90 172 100.00 100.00 8.94e-105 REF NP_001253090 "thioredoxin domain containing 12 (endoplasmic reticulum) precursor [Macaca mulatta]" 94.90 172 99.33 100.00 1.45e-104 REF NP_056997 "thioredoxin domain-containing protein 12 precursor [Homo sapiens]" 94.90 172 100.00 100.00 8.94e-105 REF XP_001110583 "PREDICTED: thioredoxin domain-containing protein 12 [Macaca mulatta]" 94.90 208 98.66 100.00 1.30e-103 REF XP_002915769 "PREDICTED: thioredoxin domain-containing protein 12 isoform X1 [Ailuropoda melanoleuca]" 94.90 172 97.32 99.33 2.56e-102 REF XP_003364421 "PREDICTED: thioredoxin domain-containing protein 12-like isoform X1 [Equus caballus]" 94.90 172 97.99 99.33 8.78e-103 SP O95881 "RecName: Full=Thioredoxin domain-containing protein 12; AltName: Full=Endoplasmic reticulum resident protein 18; Short=ER prote" 94.90 172 100.00 100.00 8.94e-105 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERp18 Human 9606 Eukaryota Metazoa Homo sapiens 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 $ERp18 'recombinant technology' . Escherichia coli . pHIA128 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Oxidised_15N_ERp18 _Saveframe_category sample _Sample_type solution _Details 'Sample Oxidised prior to concentration using 0.5 mM GSSG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERp18 0.7-1.5 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Oxidised_13C_15N_ERp18 _Saveframe_category sample _Sample_type solution _Details 'Sample Oxidised prior to concentration using 0.5 mM GSSG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERp18 1-1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Oxidised_ERp18_in_D2O _Saveframe_category sample _Sample_type solution _Details 'Sample Oxidised prior to concentration using 0.5 mM GSSG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERp18 0.7-1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 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' 'peak picking' stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'University of Kent; 5mm HCN z-pulse field gradient probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'NIMR, Mill Hill' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Oxidised_15N_ERp18 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_HBHANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Oxidised_13C_15N_ERp18 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Oxidised_ERp18_in_D2O save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $Oxidised_15N_ERp18 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Oxidised_15N_ERp18 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Oxidised_13C_15N_ERp18 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM 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 0.00 . 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_Oxidised_ERp18 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $NMRView $CCPN_Analysis $CNS $TALOS stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HBHANH' '3D HNCO' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $Oxidised_15N_ERp18 $Oxidised_13C_15N_ERp18 $Oxidised_ERp18_in_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ERp18 _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 22 7 HIS C C 176.758 0.5 1 2 22 7 HIS CA C 56.217 0.5 1 3 22 7 HIS CB C 30.280 0.5 1 4 23 8 MET H H 8.443 0.02 1 5 23 8 MET HA H 4.463 0.02 1 6 23 8 MET HB2 H 2.063 0.02 2 7 23 8 MET HB3 H 1.953 0.02 2 8 23 8 MET HG2 H 2.496 0.02 2 9 23 8 MET HG3 H 2.434 0.02 2 10 23 8 MET CA C 55.916 0.5 1 11 23 8 MET CB C 32.723 0.5 1 12 23 8 MET CG C 31.992 0.5 1 13 23 8 MET N N 122.247 0.5 1 14 24 9 SER H H 8.411 0.02 1 15 24 9 SER HA H 4.525 0.02 1 16 24 9 SER HB2 H 3.87 0.02 1 17 24 9 SER HB3 H 3.87 0.02 1 18 24 9 SER C C 176.380 0.5 1 19 24 9 SER CA C 58.244 0.5 1 20 24 9 SER CB C 63.941 0.5 1 21 24 9 SER N N 116.888 0.5 1 22 25 10 ASP H H 8.358 0.02 1 23 25 10 ASP HA H 4.63 0.02 1 24 25 10 ASP HB2 H 2.698 0.02 1 25 25 10 ASP HB3 H 2.698 0.02 1 26 25 10 ASP C C 176.715 0.5 1 27 25 10 ASP CA C 54.438 0.5 1 28 25 10 ASP CB C 41.161 0.5 1 29 25 10 ASP N N 122.467 0.5 1 30 26 11 GLY H H 8.341 0.02 1 31 26 11 GLY HA2 H 3.941 0.02 1 32 26 11 GLY HA3 H 3.941 0.02 1 33 26 11 GLY CA C 45.282 0.5 1 34 26 11 GLY N N 108.752 0.5 1 35 27 12 HIS H H 8.325 0.02 1 36 27 12 HIS HA H 4.686 0.02 1 37 27 12 HIS HB2 H 3.23 0.02 2 38 27 12 HIS HB3 H 3.153 0.02 2 39 27 12 HIS HD2 H 7.117 0.02 1 40 27 12 HIS HE1 H 8.168 0.02 1 41 27 12 HIS CA C 55.992 0.5 1 42 27 12 HIS CB C 30.676 0.5 1 43 27 12 HIS N N 118.880 0.5 1 44 28 13 ASN H H 8.492 0.02 1 45 28 13 ASN HA H 4.766 0.02 1 46 28 13 ASN HB2 H 2.818 0.02 1 47 28 13 ASN HB3 H 2.818 0.02 1 48 28 13 ASN HD21 H 7.665 0.02 2 49 28 13 ASN HD22 H 7.013 0.02 2 50 28 13 ASN C C 175.691 0.5 1 51 28 13 ASN CA C 53.231 0.5 1 52 28 13 ASN CB C 39.158 0.5 1 53 28 13 ASN N N 119.553 0.5 1 54 28 13 ASN ND2 N 113.231 0.5 1 55 29 14 GLY H H 8.684 0.02 1 56 29 14 GLY HA2 H 4.068 0.02 1 57 29 14 GLY HA3 H 4.068 0.02 1 58 29 14 GLY CA C 45.649 0.5 1 59 29 14 GLY N N 110.090 0.5 1 60 30 15 LEU H H 8.450 0.02 1 61 30 15 LEU HA H 4.161 0.02 5 62 30 15 LEU HB2 H 1.812 0.02 2 63 30 15 LEU HB3 H 1.535 0.02 2 64 30 15 LEU HD1 H 0.986 0.02 2 65 30 15 LEU HD2 H 0.868 0.02 2 66 30 15 LEU HG H 1.716 0.02 5 67 30 15 LEU C C 178.370 0.5 1 68 30 15 LEU CA C 56.230 0.5 5 69 30 15 LEU CB C 42.910 0.5 5 70 30 15 LEU CD1 C 25.374 0.5 2 71 30 15 LEU CD2 C 22.8 0.5 2 72 30 15 LEU CG C 27.421 0.5 5 73 30 15 LEU N N 120.493 0.5 1 74 31 16 GLY H H 8.858 0.02 1 75 31 16 GLY HA2 H 3.14 0.02 2 76 31 16 GLY HA3 H 2.168 0.02 2 77 31 16 GLY C C 173.756 0.5 1 78 31 16 GLY CA C 46.881 0.5 1 79 31 16 GLY N N 108.149 0.5 1 80 32 17 LYS H H 7.831 0.02 1 81 32 17 LYS HA H 3.734 0.02 1 82 32 17 LYS HB2 H 2 0.02 1 83 32 17 LYS HB3 H 2 0.02 1 84 32 17 LYS HD2 H 1.927 0.02 1 85 32 17 LYS HD3 H 1.927 0.02 1 86 32 17 LYS HE2 H 2.974 0.02 1 87 32 17 LYS HE3 H 2.974 0.02 1 88 32 17 LYS HG2 H 1.664 0.02 2 89 32 17 LYS HG3 H 1.457 0.02 2 90 32 17 LYS C C 175.047 0.5 1 91 32 17 LYS CA C 56.560 0.5 1 92 32 17 LYS CB C 30.108 0.5 1 93 32 17 LYS CD C 30.108 0.5 1 94 32 17 LYS CE C 41.406 0.5 1 95 32 17 LYS CG C 25.583 0.5 1 96 32 17 LYS N N 111.334 0.5 1 97 33 18 GLY H H 8.057 0.02 1 98 33 18 GLY HA2 H 4.074 0.02 2 99 33 18 GLY HA3 H 3.362 0.02 2 100 33 18 GLY C C 174.81 0.5 1 101 33 18 GLY CA C 44.848 0.5 1 102 33 18 GLY N N 104.156 0.5 1 103 34 19 PHE H H 7.866 0.02 1 104 34 19 PHE HA H 4.154 0.02 1 105 34 19 PHE HB2 H 3.011 0.02 2 106 34 19 PHE HB3 H 2.543 0.02 2 107 34 19 PHE HD1 H 6.413 0.02 1 108 34 19 PHE HD2 H 6.413 0.02 1 109 34 19 PHE HE1 H 5.508 0.02 1 110 34 19 PHE HE2 H 5.508 0.02 1 111 34 19 PHE HZ H 6.066 0.02 1 112 34 19 PHE C C 173.98 0.5 1 113 34 19 PHE CA C 60.972 0.5 1 114 34 19 PHE CB C 38.936 0.5 1 115 34 19 PHE CD1 C 131.311 0.5 1 116 34 19 PHE CD2 C 131.311 0.5 1 117 34 19 PHE CE1 C 129.278 0.5 1 118 34 19 PHE CE2 C 129.278 0.5 1 119 34 19 PHE CZ C 127.527 0.5 1 120 34 19 PHE N N 118.019 0.5 1 121 35 20 GLY H H 7.677 0.02 1 122 35 20 GLY HA2 H 4.854 0.02 2 123 35 20 GLY HA3 H 3.693 0.02 2 124 35 20 GLY C C 175.483 0.5 1 125 35 20 GLY CA C 45.124 0.5 1 126 35 20 GLY N N 102.781 0.5 1 127 36 21 ASP H H 9.254 0.02 1 128 36 21 ASP HA H 4.964 0.02 1 129 36 21 ASP HB2 H 3.064 0.02 2 130 36 21 ASP HB3 H 2.744 0.02 2 131 36 21 ASP C C 175.452 0.5 1 132 36 21 ASP CA C 55.888 0.5 1 133 36 21 ASP CB C 40.406 0.5 1 134 36 21 ASP N N 129.309 0.5 1 135 37 22 HIS H H 9.041 0.02 1 136 37 22 HIS HA H 4.576 0.02 1 137 37 22 HIS HB2 H 3.055 0.02 2 138 37 22 HIS HB3 H 3.005 0.02 2 139 37 22 HIS HD2 H 6.993 0.02 1 140 37 22 HIS HE1 H 7.989 0.02 1 141 37 22 HIS C C 175.118 0.5 1 142 37 22 HIS CA C 56.277 0.5 1 143 37 22 HIS CB C 29.782 0.5 1 144 37 22 HIS N N 116.804 0.5 1 145 38 23 ILE H H 6.449 0.02 1 146 38 23 ILE HA H 3.528 0.02 1 147 38 23 ILE HB H 0.994 0.02 1 148 38 23 ILE HD1 H 0.698 0.02 1 149 38 23 ILE HG12 H 0.711 0.02 2 150 38 23 ILE HG13 H 0.547 0.02 2 151 38 23 ILE HG2 H -0.662 0.02 1 152 38 23 ILE C C 173.224 0.5 1 153 38 23 ILE CA C 59.071 0.5 1 154 38 23 ILE CB C 39.334 0.5 1 155 38 23 ILE CD1 C 12.851 0.5 1 156 38 23 ILE CG1 C 28.088 0.5 1 157 38 23 ILE CG2 C 16.762 0.5 1 158 38 23 ILE N N 124.727 0.5 1 159 39 24 HIS H H 7.852 0.02 1 160 39 24 HIS HA H 4.634 0.02 1 161 39 24 HIS HB2 H 2.974 0.02 2 162 39 24 HIS HB3 H 2.808 0.02 2 163 39 24 HIS HD2 H 6.988 0.02 1 164 39 24 HIS HE1 H 8.003 0.02 1 165 39 24 HIS C C 173.254 0.5 1 166 39 24 HIS CA C 52.99 0.5 1 167 39 24 HIS CB C 28.721 0.5 1 168 39 24 HIS N N 124.752 0.5 1 169 40 25 TRP H H 7.993 0.02 1 170 40 25 TRP HA H 4.736 0.02 1 171 40 25 TRP HB2 H 3.382 0.02 2 172 40 25 TRP HB3 H 2.725 0.02 2 173 40 25 TRP HD1 H 7.241 0.02 1 174 40 25 TRP HE1 H 10.599 0.02 1 175 40 25 TRP HE3 H 7.392 0.02 1 176 40 25 TRP HH2 H 6.881 0.02 1 177 40 25 TRP HZ2 H 7.172 0.02 1 178 40 25 TRP HZ3 H 6.606 0.02 1 179 40 25 TRP C C 176.217 0.5 1 180 40 25 TRP CA C 56.955 0.5 1 181 40 25 TRP CB C 30.129 0.5 1 182 40 25 TRP CD1 C 129.636 0.5 1 183 40 25 TRP CE3 C 120.84 0.5 1 184 40 25 TRP CZ2 C 115.974 0.5 1 185 40 25 TRP CZ3 C 120.775 0.5 1 186 40 25 TRP N N 129.998 0.5 1 187 40 25 TRP NE1 N 132.109 0.5 1 188 41 26 ARG H H 9.091 0.02 1 189 41 26 ARG HA H 4.964 0.02 1 190 41 26 ARG HB2 H 2.101 0.02 2 191 41 26 ARG HB3 H 1.485 0.02 2 192 41 26 ARG HD2 H 2.954 0.02 2 193 41 26 ARG HD3 H 2.698 0.02 2 194 41 26 ARG HG2 H 1.794 0.02 2 195 41 26 ARG HG3 H 1.692 0.02 2 196 41 26 ARG C C 177.301 0.5 1 197 41 26 ARG CA C 54.366 0.5 1 198 41 26 ARG CB C 34.903 0.5 1 199 41 26 ARG CD C 44.215 0.5 1 200 41 26 ARG CG C 28.145 0.5 1 201 41 26 ARG N N 121.987 0.5 1 202 42 27 THR H H 8.532 0.02 1 203 42 27 THR HA H 4.531 0.02 1 204 42 27 THR HB H 4.685 0.02 1 205 42 27 THR HG2 H 1.404 0.02 1 206 42 27 THR C C 176.109 0.5 1 207 42 27 THR CA C 61.316 0.5 1 208 42 27 THR CB C 70.323 0.5 1 209 42 27 THR CG2 C 22.267 0.5 1 210 42 27 THR N N 111.304 0.5 1 211 43 28 LEU H H 8.983 0.02 1 212 43 28 LEU HA H 4.013 0.02 1 213 43 28 LEU HB2 H 1.907 0.02 2 214 43 28 LEU HB3 H 1.404 0.02 2 215 43 28 LEU HD1 H 0.901 0.02 2 216 43 28 LEU HD2 H 0.81 0.02 2 217 43 28 LEU HG H 1.557 0.02 1 218 43 28 LEU C C 178.432 0.5 1 219 43 28 LEU CA C 59.055 0.5 1 220 43 28 LEU CB C 41.563 0.5 1 221 43 28 LEU CD1 C 29.46 0.5 2 222 43 28 LEU CD2 C 25.786 0.5 2 223 43 28 LEU CG C 27.168 0.5 1 224 43 28 LEU N N 122.019 0.5 1 225 44 29 GLU H H 8.745 0.02 1 226 44 29 GLU HA H 3.989 0.02 1 227 44 29 GLU HB2 H 2.007 0.02 1 228 44 29 GLU HB3 H 2.007 0.02 1 229 44 29 GLU HG2 H 2.303 0.02 1 230 44 29 GLU HG3 H 2.303 0.02 1 231 44 29 GLU C C 179.941 0.5 1 232 44 29 GLU CA C 60.057 0.5 1 233 44 29 GLU CB C 28.934 0.5 1 234 44 29 GLU CG C 36.408 0.5 1 235 44 29 GLU N N 116.617 0.5 1 236 45 30 ASP H H 7.659 0.02 1 237 45 30 ASP HA H 4.436 0.02 1 238 45 30 ASP HB2 H 2.735 0.02 2 239 45 30 ASP HB3 H 2.647 0.02 2 240 45 30 ASP C C 179.564 0.5 1 241 45 30 ASP CA C 57.072 0.5 1 242 45 30 ASP CB C 40.059 0.5 1 243 45 30 ASP N N 119.194 0.5 1 244 46 31 GLY H H 9.187 0.02 1 245 46 31 GLY HA2 H 3.65 0.02 2 246 46 31 GLY HA3 H 3.432 0.02 2 247 46 31 GLY C C 175.363 0.5 1 248 46 31 GLY CA C 47.225 0.5 1 249 46 31 GLY N N 111.524 0.5 1 250 47 32 LYS H H 8.677 0.02 1 251 47 32 LYS HA H 3.923 0.02 5 252 47 32 LYS HB2 H 1.868 0.02 5 253 47 32 LYS HB3 H 1.868 0.02 5 254 47 32 LYS HD2 H 1.617 0.02 5 255 47 32 LYS HD3 H 1.617 0.02 5 256 47 32 LYS HE2 H 2.892 0.02 5 257 47 32 LYS HE3 H 2.818 0.02 5 258 47 32 LYS HG2 H 1.725 0.02 5 259 47 32 LYS HG3 H 1.368 0.02 5 260 47 32 LYS C C 180 0.5 1 261 47 32 LYS CA C 60.941 0.5 5 262 47 32 LYS CB C 32.222 0.5 5 263 47 32 LYS CD C 29.711 0.5 5 264 47 32 LYS CE C 42.182 0.5 5 265 47 32 LYS CG C 26.613 0.5 5 266 47 32 LYS N N 121.592 0.5 1 267 48 33 LYS H H 7.201 0.02 1 268 48 33 LYS HA H 4.12 0.02 1 269 48 33 LYS HB2 H 1.982 0.02 1 270 48 33 LYS HB3 H 1.982 0.02 1 271 48 33 LYS HD2 H 1.731 0.02 1 272 48 33 LYS HD3 H 1.731 0.02 1 273 48 33 LYS HE2 H 2.993 0.02 1 274 48 33 LYS HE3 H 2.993 0.02 1 275 48 33 LYS HG2 H 1.714 0.02 2 276 48 33 LYS HG3 H 1.435 0.02 2 277 48 33 LYS C C 179.154 0.5 1 278 48 33 LYS CA C 59.746 0.5 1 279 48 33 LYS CB C 32.495 0.5 1 280 48 33 LYS CD C 29.432 0.5 1 281 48 33 LYS CE C 41.995 0.5 1 282 48 33 LYS CG C 25.23 0.5 1 283 48 33 LYS N N 120.013 0.5 1 284 49 34 GLU H H 8.144 0.02 1 285 49 34 GLU HA H 4.081 0.02 1 286 49 34 GLU HB2 H 2.08 0.02 1 287 49 34 GLU HB3 H 2.08 0.02 1 288 49 34 GLU HG2 H 2.364 0.02 1 289 49 34 GLU HG3 H 2.364 0.02 1 290 49 34 GLU C C 179.541 0.5 1 291 49 34 GLU CA C 58.815 0.5 1 292 49 34 GLU CB C 28.873 0.5 1 293 49 34 GLU CG C 34.919 0.5 1 294 49 34 GLU N N 121.888 0.5 1 295 50 35 ALA H H 9.111 0.02 1 296 50 35 ALA HA H 3.955 0.02 1 297 50 35 ALA HB H 1.666 0.02 1 298 50 35 ALA C C 179.283 0.5 1 299 50 35 ALA CA C 55.948 0.5 1 300 50 35 ALA CB C 19.386 0.5 1 301 50 35 ALA N N 125.171 0.5 1 302 51 36 ALA H H 7.516 0.02 1 303 51 36 ALA HA H 4.084 0.02 1 304 51 36 ALA HB H 1.51 0.02 1 305 51 36 ALA C C 180.391 0.5 1 306 51 36 ALA CA C 54.42 0.5 1 307 51 36 ALA CB C 17.918 0.5 1 308 51 36 ALA N N 118.246 0.5 1 309 52 37 ALA H H 7.52 0.02 1 310 52 37 ALA HA H 4.275 0.02 1 311 52 37 ALA HB H 1.53 0.02 1 312 52 37 ALA C C 179.391 0.5 1 313 52 37 ALA CA C 54.136 0.5 1 314 52 37 ALA CB C 18.938 0.5 1 315 52 37 ALA N N 118.674 0.5 1 316 53 38 SER H H 8.298 0.02 1 317 53 38 SER HA H 4.515 0.02 1 318 53 38 SER HB2 H 3.948 0.02 2 319 53 38 SER HB3 H 3.845 0.02 2 320 53 38 SER C C 175.323 0.5 1 321 53 38 SER CA C 58.899 0.5 1 322 53 38 SER CB C 65.215 0.5 1 323 53 38 SER N N 110.954 0.5 1 324 54 39 GLY H H 8.416 0.02 1 325 54 39 GLY HA2 H 4.038 0.02 2 326 54 39 GLY HA3 H 3.672 0.02 2 327 54 39 GLY C C 173.367 0.5 1 328 54 39 GLY CA C 46.444 0.5 1 329 54 39 GLY N N 112.497 0.5 1 330 55 40 LEU H H 7.552 0.02 1 331 55 40 LEU HA H 4.749 0.02 1 332 55 40 LEU HB2 H 1.376 0.02 1 333 55 40 LEU HB3 H 1.376 0.02 1 334 55 40 LEU HD1 H 0.668 0.02 2 335 55 40 LEU HD2 H 0.67 0.02 2 336 55 40 LEU HG H 1.424 0.02 1 337 55 40 LEU CA C 52.026 0.5 1 338 55 40 LEU CB C 43.042 0.5 1 339 55 40 LEU CD1 C 25.218 0.5 2 340 55 40 LEU CD2 C 22.346 0.5 2 341 55 40 LEU CG C 26.15 0.5 1 342 55 40 LEU N N 121.356 0.5 1 343 56 41 PRO HA H 4.342 0.02 1 344 56 41 PRO HB2 H 2.164 0.02 1 345 56 41 PRO HB3 H 2.164 0.02 1 346 56 41 PRO HD2 H 3.555 0.02 1 347 56 41 PRO HD3 H 3.555 0.02 1 348 56 41 PRO HG2 H 1.99 0.02 1 349 56 41 PRO HG3 H 1.99 0.02 1 350 56 41 PRO C C 175.034 0.5 1 351 56 41 PRO CA C 61.669 0.5 1 352 56 41 PRO CB C 32.371 0.5 1 353 56 41 PRO CG C 26.568 0.5 1 354 57 42 LEU H H 8.413 0.02 1 355 57 42 LEU HA H 5.576 0.02 1 356 57 42 LEU HB2 H 1.581 0.02 2 357 57 42 LEU HB3 H 1.544 0.02 2 358 57 42 LEU HD1 H 0.804 0.02 2 359 57 42 LEU HD2 H 0.611 0.02 2 360 57 42 LEU HG H 1.444 0.02 1 361 57 42 LEU C C 175.38 0.5 1 362 57 42 LEU CA C 54.956 0.5 1 363 57 42 LEU CB C 44.266 0.5 1 364 57 42 LEU CD1 C 27.144 0.5 2 365 57 42 LEU CD2 C 27.265 0.5 2 366 57 42 LEU CG C 29.31 0.5 1 367 57 42 LEU N N 116.175 0.5 1 368 58 43 MET H H 8.577 0.02 1 369 58 43 MET HA H 4.45 0.02 1 370 58 43 MET HB2 H 2.25 0.02 2 371 58 43 MET HB3 H 1.104 0.02 2 372 58 43 MET HE H 2.195 0.02 1 373 58 43 MET HG2 H 2.745 0.02 2 374 58 43 MET HG3 H 2.579 0.02 2 375 58 43 MET C C 172.684 0.5 1 376 58 43 MET CA C 54.743 0.5 1 377 58 43 MET CB C 34.179 0.5 1 378 58 43 MET CG C 32.204 0.5 1 379 58 43 MET N N 124.866 0.5 1 380 59 44 VAL H H 8.734 0.02 1 381 59 44 VAL HA H 4.988 0.02 1 382 59 44 VAL HB H 1.794 0.02 1 383 59 44 VAL HG1 H 0.75 0.02 2 384 59 44 VAL HG2 H 0.712 0.02 2 385 59 44 VAL C C 173.885 0.5 1 386 59 44 VAL CA C 60.094 0.5 1 387 59 44 VAL CB C 33.899 0.5 1 388 59 44 VAL CG1 C 22.147 0.5 2 389 59 44 VAL CG2 C 21.527 0.5 2 390 59 44 VAL N N 125.168 0.5 1 391 60 45 ILE H H 8.492 0.02 1 392 60 45 ILE HA H 4.589 0.02 1 393 60 45 ILE HB H 1.042 0.02 1 394 60 45 ILE HD1 H 0.211 0.02 1 395 60 45 ILE HG12 H 1.308 0.02 2 396 60 45 ILE HG13 H 0.461 0.02 2 397 60 45 ILE HG2 H 0.027 0.02 1 398 60 45 ILE C C 175.383 0.5 1 399 60 45 ILE CA C 59.864 0.5 1 400 60 45 ILE CB C 40.498 0.5 1 401 60 45 ILE CD1 C 15.688 0.5 1 402 60 45 ILE CG1 C 27.7 0.5 1 403 60 45 ILE CG2 C 16.657 0.5 1 404 60 45 ILE N N 125.652 0.5 1 405 61 46 ILE H H 9.535 0.02 1 406 61 46 ILE HA H 4.811 0.02 1 407 61 46 ILE HB H 1.761 0.02 1 408 61 46 ILE HD1 H 0.931 0.02 1 409 61 46 ILE HG12 H 1.643 0.02 1 410 61 46 ILE HG13 H 1.643 0.02 1 411 61 46 ILE HG2 H 0.824 0.02 1 412 61 46 ILE C C 174.751 0.5 1 413 61 46 ILE CA C 61.357 0.5 1 414 61 46 ILE CB C 39.132 0.5 1 415 61 46 ILE CD1 C 14.278 0.5 1 416 61 46 ILE CG1 C 27.602 0.5 1 417 61 46 ILE CG2 C 17.216 0.5 1 418 61 46 ILE N N 129.866 0.5 1 419 62 47 HIS H H 9.002 0.02 1 420 62 47 HIS HA H 4.756 0.02 1 421 62 47 HIS HB2 H 2.966 0.02 1 422 62 47 HIS HB3 H 2.966 0.02 1 423 62 47 HIS HD2 H 6.656 0.02 1 424 62 47 HIS HE1 H 7.61 0.02 1 425 62 47 HIS C C 171.722 0.5 1 426 62 47 HIS CA C 54.438 0.5 1 427 62 47 HIS CB C 34.604 0.5 1 428 62 47 HIS N N 121.866 0.5 1 429 63 48 LYS H H 6.78 0.02 1 430 63 48 LYS HA H 4.997 0.02 1 431 63 48 LYS HB2 H 1.72 0.02 2 432 63 48 LYS HB3 H 0.566 0.02 2 433 63 48 LYS HD2 H 1.895 0.02 1 434 63 48 LYS HD3 H 1.895 0.02 1 435 63 48 LYS HE2 H 2.95 0.02 1 436 63 48 LYS HE3 H 2.95 0.02 1 437 63 48 LYS HG2 H 1.309 0.02 1 438 63 48 LYS HG3 H 1.309 0.02 1 439 63 48 LYS C C 177.492 0.5 1 440 63 48 LYS CA C 52.888 0.5 1 441 63 48 LYS CB C 34.61 0.5 1 442 63 48 LYS N N 113.6 0.5 1 443 64 49 SER H H 10.858 0.02 1 444 64 49 SER HA H 4.209 0.02 1 445 64 49 SER HB2 H 3.831 0.02 1 446 64 49 SER HB3 H 3.831 0.02 1 447 64 49 SER C C 175.485 0.5 1 448 64 49 SER CA C 60.72 0.5 1 449 64 49 SER CB C 62.357 0.5 1 450 64 49 SER N N 123.052 0.5 1 451 65 50 TRP H H 6.786 0.02 1 452 65 50 TRP HA H 4.812 0.02 1 453 65 50 TRP HB2 H 3.576 0.02 2 454 65 50 TRP HB3 H 3.275 0.02 2 455 65 50 TRP HD1 H 7.222 0.02 1 456 65 50 TRP HE1 H 10.411 0.02 1 457 65 50 TRP HE3 H 7.509 0.02 1 458 65 50 TRP HH2 H 7.19 0.02 1 459 65 50 TRP HZ2 H 7.49 0.02 1 460 65 50 TRP HZ3 H 7.156 0.02 1 461 65 50 TRP CA C 54.535 0.5 1 462 65 50 TRP CB C 28.591 0.5 1 463 65 50 TRP CD1 C 128.158 0.5 1 464 65 50 TRP CE3 C 120.862 0.5 1 465 65 50 TRP N N 117.042 0.5 1 466 65 50 TRP NE1 N 131.333 0.5 1 467 67 52 GLY HA2 H 4.2 0.02 2 468 67 52 GLY HA3 H 3.881 0.02 2 469 67 52 GLY CA C 48.127 0.5 1 470 68 53 ALA HA H 4.379 0.02 1 471 68 53 ALA HB H 1.759 0.02 1 472 68 53 ALA C C 179.922 0.5 1 473 68 53 ALA CA C 54.775 0.5 1 474 68 53 ALA CB C 18.316 0.5 1 475 69 54 CYS H H 8.729 0.02 1 476 69 54 CYS HA H 4.265 0.02 1 477 69 54 CYS HB2 H 2.804 0.02 1 478 69 54 CYS HB3 H 2.804 0.02 1 479 69 54 CYS C C 174.1 0.5 1 480 69 54 CYS CA C 63.583 0.5 1 481 69 54 CYS CB C 33.572 0.5 1 482 69 54 CYS N N 115.52 0.5 1 483 70 55 LYS H H 7.833 0.02 1 484 70 55 LYS HA H 3.705 0.02 1 485 70 55 LYS HB2 H 1.97 0.02 1 486 70 55 LYS HB3 H 1.97 0.02 1 487 70 55 LYS HD2 H 1.71 0.02 1 488 70 55 LYS HD3 H 1.71 0.02 1 489 70 55 LYS HE2 H 2.98 0.02 1 490 70 55 LYS HE3 H 2.98 0.02 1 491 70 55 LYS HG2 H 1.659 0.02 1 492 70 55 LYS HG3 H 1.659 0.02 1 493 70 55 LYS C C 178.525 0.5 1 494 70 55 LYS CA C 59.62 0.5 1 495 70 55 LYS CB C 32.383 0.5 1 496 70 55 LYS CD C 29.543 0.5 1 497 70 55 LYS CE C 42.289 0.5 1 498 70 55 LYS CG C 25.449 0.5 1 499 70 55 LYS N N 119.716 0.5 1 500 71 56 ALA H H 7.648 0.02 1 501 71 56 ALA HA H 4.18 0.02 1 502 71 56 ALA HB H 1.486 0.02 1 503 71 56 ALA C C 179.031 0.5 1 504 71 56 ALA CA C 54.17 0.5 1 505 71 56 ALA CB C 18.5 0.5 1 506 71 56 ALA N N 118.63 0.5 1 507 72 57 LEU H H 7.193 0.02 1 508 72 57 LEU HA H 4.161 0.02 5 509 72 57 LEU HB2 H 1.812 0.02 5 510 72 57 LEU HB3 H 1.535 0.02 5 511 72 57 LEU HD1 H 0.986 0.02 5 512 72 57 LEU HD2 H 0.868 0.02 5 513 72 57 LEU HG H 1.716 0.02 5 514 72 57 LEU C C 177.743 0.5 1 515 72 57 LEU CA C 56.23 0.5 5 516 72 57 LEU CB C 42.91 0.5 5 517 72 57 LEU CD1 C 25.374 0.5 5 518 72 57 LEU CD2 C 22.8 0.5 5 519 72 57 LEU CG C 27.421 0.5 5 520 72 57 LEU N N 116.987 0.5 1 521 73 58 LYS H H 7.014 0.02 1 522 73 58 LYS HA H 3.334 0.02 1 523 73 58 LYS HB2 H 1.435 0.02 1 524 73 58 LYS HB3 H 1.435 0.02 1 525 73 58 LYS HD2 H 1.183 0.02 1 526 73 58 LYS HD3 H 1.183 0.02 1 527 73 58 LYS HG2 H 1.164 0.02 1 528 73 58 LYS HG3 H 1.164 0.02 1 529 73 58 LYS CA C 62.395 0.5 1 530 73 58 LYS CB C 30.179 0.5 1 531 73 58 LYS CD C 30.859 0.5 1 532 73 58 LYS CG C 26.9 0.5 1 533 73 58 LYS N N 115.853 0.5 1 534 74 59 PRO HA H 4.342 0.02 1 535 74 59 PRO HB2 H 2.195 0.02 2 536 74 59 PRO HB3 H 1.86 0.02 2 537 74 59 PRO HD2 H 3.42 0.02 1 538 74 59 PRO HD3 H 3.42 0.02 1 539 74 59 PRO HG2 H 1.984 0.02 1 540 74 59 PRO HG3 H 1.984 0.02 1 541 74 59 PRO C C 179.363 0.5 1 542 74 59 PRO CA C 65.672 0.5 1 543 74 59 PRO CB C 30.785 0.5 1 544 74 59 PRO CD C 49.869 0.5 1 545 74 59 PRO CG C 28.14 0.5 1 546 75 60 LYS H H 6.634 0.02 1 547 75 60 LYS HA H 4.113 0.02 1 548 75 60 LYS HB2 H 2.046 0.02 1 549 75 60 LYS HB3 H 2.046 0.02 1 550 75 60 LYS HD2 H 1.768 0.02 1 551 75 60 LYS HD3 H 1.768 0.02 1 552 75 60 LYS HE2 H 3.072 0.02 1 553 75 60 LYS HE3 H 3.072 0.02 1 554 75 60 LYS HG2 H 1.56 0.02 1 555 75 60 LYS HG3 H 1.56 0.02 1 556 75 60 LYS C C 178.776 0.5 1 557 75 60 LYS CA C 58.244 0.5 1 558 75 60 LYS CB C 32.67 0.5 1 559 75 60 LYS CD C 29.727 0.5 1 560 75 60 LYS CE C 42.367 0.5 1 561 75 60 LYS CG C 25.472 0.5 1 562 75 60 LYS N N 115.766 0.5 1 563 76 61 PHE H H 8.281 0.02 1 564 76 61 PHE HA H 4.002 0.02 1 565 76 61 PHE HB2 H 2.919 0.02 2 566 76 61 PHE HB3 H 2.848 0.02 2 567 76 61 PHE HD1 H 7.479 0.02 1 568 76 61 PHE HD2 H 7.479 0.02 1 569 76 61 PHE HE1 H 7.177 0.02 1 570 76 61 PHE HE2 H 7.177 0.02 1 571 76 61 PHE HZ H 6.973 0.02 1 572 76 61 PHE C C 177.673 0.5 1 573 76 61 PHE CA C 60.347 0.5 1 574 76 61 PHE CB C 41.717 0.5 1 575 76 61 PHE CD1 C 132.54 0.5 1 576 76 61 PHE CD2 C 132.54 0.5 1 577 76 61 PHE N N 120.61 0.5 1 578 77 62 ALA H H 8.989 0.02 1 579 77 62 ALA HA H 4.341 0.02 1 580 77 62 ALA HB H 1.465 0.02 1 581 77 62 ALA C C 179.055 0.5 1 582 77 62 ALA CA C 55.04 0.5 1 583 77 62 ALA CB C 19.019 0.5 1 584 77 62 ALA N N 119.934 0.5 1 585 78 63 GLU H H 7.514 0.02 1 586 78 63 GLU HA H 4.338 0.02 1 587 78 63 GLU HB2 H 2.073 0.02 2 588 78 63 GLU HB3 H 1.93 0.02 2 589 78 63 GLU HG2 H 2.266 0.02 1 590 78 63 GLU HG3 H 2.266 0.02 1 591 78 63 GLU C C 176.693 0.5 1 592 78 63 GLU CA C 54.781 0.5 1 593 78 63 GLU CB C 30.567 0.5 1 594 78 63 GLU CG C 36.145 0.5 1 595 78 63 GLU N N 111.686 0.5 1 596 79 64 SER H H 6.829 0.02 1 597 79 64 SER HA H 4.59 0.02 1 598 79 64 SER HB2 H 3.914 0.02 1 599 79 64 SER HB3 H 3.914 0.02 1 600 79 64 SER C C 176.995 0.5 1 601 79 64 SER CA C 57.257 0.5 1 602 79 64 SER CB C 63.919 0.5 1 603 79 64 SER N N 111.95 0.5 1 604 80 65 THR H H 9.145 0.02 1 605 80 65 THR HA H 4.083 0.02 1 606 80 65 THR HB H 4.198 0.02 1 607 80 65 THR HG2 H 1.271 0.02 1 608 80 65 THR C C 175.009 0.5 1 609 80 65 THR CA C 65.32 0.5 1 610 80 65 THR CB C 68.102 0.5 1 611 80 65 THR CG2 C 21.904 0.5 1 612 80 65 THR N N 129.733 0.5 1 613 81 66 GLU H H 8.329 0.02 1 614 81 66 GLU HA H 4.079 0.02 1 615 81 66 GLU HB2 H 1.794 0.02 1 616 81 66 GLU HB3 H 1.794 0.02 1 617 81 66 GLU HG2 H 2.294 0.02 1 618 81 66 GLU HG3 H 2.294 0.02 1 619 81 66 GLU C C 178.872 0.5 1 620 81 66 GLU CA C 60.357 0.5 1 621 81 66 GLU CB C 30.157 0.5 1 622 81 66 GLU CG C 37.263 0.5 1 623 81 66 GLU N N 123.697 0.5 1 624 82 67 ILE H H 7.899 0.02 1 625 82 67 ILE HA H 3.292 0.02 1 626 82 67 ILE HB H 1.469 0.02 1 627 82 67 ILE HD1 H 0.518 0.02 1 628 82 67 ILE HG12 H 1.618 0.02 1 629 82 67 ILE HG13 H 1.618 0.02 1 630 82 67 ILE HG2 H -0.009 0.02 1 631 82 67 ILE C C 177.595 0.5 1 632 82 67 ILE CA C 66.058 0.5 1 633 82 67 ILE CB C 37.674 0.5 1 634 82 67 ILE CD1 C 13.363 0.5 1 635 82 67 ILE CG1 C 30.445 0.5 1 636 82 67 ILE CG2 C 15.947 0.5 1 637 82 67 ILE N N 119.558 0.5 1 638 83 68 SER H H 7.2 0.02 1 639 83 68 SER HA H 3.784 0.02 1 640 83 68 SER HB2 H 4.21 0.02 2 641 83 68 SER HB3 H 4.02 0.02 2 642 83 68 SER CA C 61.45 0.5 1 643 83 68 SER CB C 62.425 0.5 1 644 83 68 SER N N 112.604 0.5 1 645 84 69 GLU C C 178.281 0.5 1 646 85 70 LEU H H 8.194 0.02 1 647 85 70 LEU HA H 4.168 0.02 1 648 85 70 LEU HB2 H 1.948 0.02 2 649 85 70 LEU HB3 H 1.494 0.02 2 650 85 70 LEU HD1 H 0.963 0.02 2 651 85 70 LEU HD2 H 0.955 0.02 2 652 85 70 LEU HG H 1.941 0.02 1 653 85 70 LEU C C 180.182 0.5 1 654 85 70 LEU CA C 57.26 0.5 1 655 85 70 LEU CB C 42.871 0.5 1 656 85 70 LEU CD1 C 27.533 0.5 2 657 85 70 LEU CD2 C 27.534 0.5 2 658 85 70 LEU CG C 27.443 0.5 1 659 85 70 LEU N N 120.329 0.5 1 660 86 71 SER H H 8.553 0.02 1 661 86 71 SER HA H 3.75 0.02 1 662 86 71 SER HB2 H 4.181 0.02 2 663 86 71 SER HB3 H 4.005 0.02 2 664 86 71 SER C C 175.45 0.5 1 665 86 71 SER CA C 61.689 0.5 1 666 86 71 SER CB C 62.719 0.5 1 667 86 71 SER N N 114.987 0.5 1 668 87 72 HIS H H 7.155 0.02 1 669 87 72 HIS HA H 4.532 0.02 1 670 87 72 HIS HB2 H 3.389 0.02 2 671 87 72 HIS HB3 H 3.108 0.02 2 672 87 72 HIS HD2 H 7.45 0.02 1 673 87 72 HIS HE1 H 8.321 0.02 1 674 87 72 HIS C C 175.103 0.5 1 675 87 72 HIS CA C 57.615 0.5 1 676 87 72 HIS CB C 29.03 0.5 1 677 87 72 HIS CD2 C 120.667 0.5 1 678 87 72 HIS CE1 C 137.341 0.5 1 679 87 72 HIS N N 119.21 0.5 1 680 88 73 ASN H H 8.129 0.02 1 681 88 73 ASN HA H 4.442 0.02 1 682 88 73 ASN HB2 H 2.876 0.02 2 683 88 73 ASN HB3 H 2.565 0.02 2 684 88 73 ASN HD21 H 7.302 0.02 2 685 88 73 ASN HD22 H 7.141 0.02 2 686 88 73 ASN C C 171.708 0.5 1 687 88 73 ASN CA C 52.851 0.5 1 688 88 73 ASN CB C 38.348 0.5 1 689 88 73 ASN N N 116.721 0.5 1 690 88 73 ASN ND2 N 113.715 0.5 1 691 89 74 PHE H H 7.588 0.02 1 692 89 74 PHE HA H 4.796 0.02 1 693 89 74 PHE HB2 H 2.759 0.02 2 694 89 74 PHE HB3 H 2.596 0.02 2 695 89 74 PHE HD1 H 7.117 0.02 1 696 89 74 PHE HD2 H 7.117 0.02 1 697 89 74 PHE HE1 H 7.042 0.02 1 698 89 74 PHE HE2 H 7.042 0.02 1 699 89 74 PHE HZ H 7.069 0.02 1 700 89 74 PHE C C 175.402 0.5 1 701 89 74 PHE CA C 56.797 0.5 1 702 89 74 PHE CB C 44.944 0.5 1 703 89 74 PHE N N 114.748 0.5 1 704 90 75 VAL H H 8.915 0.02 1 705 90 75 VAL HA H 3.826 0.02 1 706 90 75 VAL HB H 1.87 0.02 1 707 90 75 VAL HG1 H 0.819 0.02 2 708 90 75 VAL HG2 H 0.751 0.02 2 709 90 75 VAL C C 174.812 0.5 1 710 90 75 VAL CA C 63.476 0.5 1 711 90 75 VAL CB C 31.401 0.5 1 712 90 75 VAL CG1 C 21.724 0.5 2 713 90 75 VAL CG2 C 21.016 0.5 2 714 90 75 VAL N N 120.03 0.5 1 715 91 76 MET H H 7.491 0.02 1 716 91 76 MET HA H 4.861 0.02 1 717 91 76 MET HB2 H 2.39 0.02 2 718 91 76 MET HB3 H 1.731 0.02 2 719 91 76 MET HE H 2.28 0.02 1 720 91 76 MET HG2 H 2.695 0.02 1 721 91 76 MET HG3 H 2.695 0.02 1 722 91 76 MET C C 175.019 0.5 1 723 91 76 MET CA C 53.201 0.5 1 724 91 76 MET CB C 30.51 0.5 1 725 91 76 MET CG C 26.84 0.5 1 726 91 76 MET N N 129.206 0.5 1 727 92 77 VAL H H 8.991 0.02 1 728 92 77 VAL HA H 4.993 0.02 1 729 92 77 VAL HB H 2.092 0.02 1 730 92 77 VAL HG1 H 0.886 0.02 2 731 92 77 VAL HG2 H 0.798 0.02 2 732 92 77 VAL C C 174.878 0.5 1 733 92 77 VAL CA C 60.995 0.5 1 734 92 77 VAL CB C 36.873 0.5 1 735 92 77 VAL CG1 C 20.606 0.5 2 736 92 77 VAL CG2 C 20.877 0.5 2 737 92 77 VAL N N 122.986 0.5 1 738 93 78 ASN H H 10.213 0.02 1 739 93 78 ASN HA H 5.623 0.02 1 740 93 78 ASN HB2 H 1.731 0.02 2 741 93 78 ASN HB3 H 1.653 0.02 2 742 93 78 ASN HD21 H 4.275 0.02 2 743 93 78 ASN HD22 H 6.507 0.02 2 744 93 78 ASN C C 171.647 0.5 1 745 93 78 ASN CA C 52.044 0.5 1 746 93 78 ASN CB C 41.984 0.5 1 747 93 78 ASN N N 126.528 0.5 1 748 93 78 ASN ND2 N 112.526 0.5 1 749 94 79 LEU H H 9.035 0.02 1 750 94 79 LEU HA H 4.774 0.02 1 751 94 79 LEU HB2 H 1.541 0.02 1 752 94 79 LEU HB3 H 1.541 0.02 1 753 94 79 LEU HD1 H 0.8 0.02 2 754 94 79 LEU HD2 H 0.666 0.02 2 755 94 79 LEU HG H 1.322 0.02 1 756 94 79 LEU C C 172.412 0.5 1 757 94 79 LEU CA C 52.21 0.5 1 758 94 79 LEU CB C 42.79 0.5 1 759 94 79 LEU CD1 C 24.18 0.5 2 760 94 79 LEU CD2 C 26.925 0.5 2 761 94 79 LEU CG C 26.561 0.5 1 762 94 79 LEU N N 123.082 0.5 1 763 95 80 GLU H H 9.14 0.02 1 764 95 80 GLU HA H 3.888 0.02 1 765 95 80 GLU HB2 H 1.731 0.02 2 766 95 80 GLU HB3 H 1.13 0.02 2 767 95 80 GLU HG2 H 1.839 0.02 2 768 95 80 GLU HG3 H 1.37 0.02 2 769 95 80 GLU C C 176.268 0.5 1 770 95 80 GLU CA C 53.324 0.5 1 771 95 80 GLU CB C 33.815 0.5 1 772 95 80 GLU CG C 37.824 0.5 1 773 95 80 GLU N N 125.693 0.5 1 774 96 81 ASP H H 7.904 0.02 1 775 96 81 ASP HA H 4.183 0.02 1 776 96 81 ASP HB2 H 2.898 0.02 1 777 96 81 ASP HB3 H 2.898 0.02 1 778 96 81 ASP C C 177.472 0.5 1 779 96 81 ASP CA C 57.476 0.5 1 780 96 81 ASP CB C 38.704 0.5 1 781 96 81 ASP N N 125.876 0.5 1 782 97 82 GLU H H 8.819 0.02 1 783 97 82 GLU HA H 4.294 0.02 1 784 97 82 GLU HB2 H 2.255 0.02 2 785 97 82 GLU HB3 H 2.043 0.02 2 786 97 82 GLU HG2 H 2.289 0.02 1 787 97 82 GLU HG3 H 2.289 0.02 1 788 97 82 GLU C C 176.235 0.5 1 789 97 82 GLU CA C 58.329 0.5 1 790 97 82 GLU CB C 28.185 0.5 1 791 97 82 GLU CG C 36.468 0.5 1 792 97 82 GLU N N 123.678 0.5 1 793 98 83 GLU H H 8.088 0.02 1 794 98 83 GLU HA H 4.004 0.02 1 795 98 83 GLU HB2 H 2.027 0.02 2 796 98 83 GLU HB3 H 1.838 0.02 2 797 98 83 GLU HG2 H 2.22 0.02 1 798 98 83 GLU HG3 H 2.22 0.02 1 799 98 83 GLU C C 176.815 0.5 1 800 98 83 GLU CA C 56.469 0.5 1 801 98 83 GLU CB C 30.316 0.5 1 802 98 83 GLU CG C 36.371 0.5 1 803 98 83 GLU N N 118.043 0.5 1 804 99 84 GLU H H 7.303 0.02 1 805 99 84 GLU HA H 3.82 0.02 1 806 99 84 GLU HB2 H 2.27 0.02 2 807 99 84 GLU HB3 H 1.856 0.02 2 808 99 84 GLU CA C 54.53 0.5 1 809 99 84 GLU CB C 29.541 0.5 1 810 99 84 GLU N N 119.656 0.5 1 811 100 85 PRO HA H 4.255 0.02 1 812 100 85 PRO HB2 H 2.014 0.02 2 813 100 85 PRO HB3 H 1.412 0.02 2 814 100 85 PRO HD2 H 3.786 0.02 2 815 100 85 PRO HD3 H 2.896 0.02 2 816 100 85 PRO HG2 H 1.141 0.02 2 817 100 85 PRO HG3 H 0.768 0.02 2 818 100 85 PRO C C 176.748 0.5 1 819 100 85 PRO CA C 62.667 0.5 1 820 100 85 PRO CB C 32.639 0.5 1 821 100 85 PRO CD C 50.921 0.5 1 822 100 85 PRO CG C 26.93 0.5 1 823 101 86 LYS H H 8.594 0.02 1 824 101 86 LYS HA H 4.208 0.02 1 825 101 86 LYS HB2 H 1.841 0.02 2 826 101 86 LYS HB3 H 1.671 0.02 2 827 101 86 LYS HD2 H 1.621 0.02 1 828 101 86 LYS HD3 H 1.621 0.02 1 829 101 86 LYS HE2 H 2.979 0.02 1 830 101 86 LYS HE3 H 2.979 0.02 1 831 101 86 LYS HG2 H 1.387 0.02 1 832 101 86 LYS HG3 H 1.387 0.02 1 833 101 86 LYS C C 176.335 0.5 1 834 101 86 LYS CA C 55.526 0.5 1 835 101 86 LYS CB C 30.897 0.5 1 836 101 86 LYS CD C 28.528 0.5 1 837 101 86 LYS CE C 41.898 0.5 1 838 101 86 LYS CG C 24.643 0.5 1 839 101 86 LYS N N 122.987 0.5 1 840 102 87 ASP H H 7.407 0.02 1 841 102 87 ASP HA H 4.494 0.02 1 842 102 87 ASP HB2 H 2.751 0.02 2 843 102 87 ASP HB3 H 2.605 0.02 2 844 102 87 ASP C C 177.503 0.5 1 845 102 87 ASP CA C 54.015 0.5 1 846 102 87 ASP CB C 41.976 0.5 1 847 102 87 ASP N N 119.203 0.5 1 848 103 88 GLU H H 9.089 0.02 1 849 103 88 GLU HA H 4.068 0.02 1 850 103 88 GLU HB2 H 2.067 0.02 2 851 103 88 GLU HB3 H 1.936 0.02 2 852 103 88 GLU HG2 H 2.301 0.02 1 853 103 88 GLU HG3 H 2.301 0.02 1 854 103 88 GLU C C 178.232 0.5 1 855 103 88 GLU CA C 58.872 0.5 1 856 103 88 GLU CB C 29.064 0.5 1 857 103 88 GLU CG C 36.63 0.5 1 858 103 88 GLU N N 126.924 0.5 1 859 104 89 ASP H H 8.999 0.02 1 860 104 89 ASP HA H 4.28 0.02 1 861 104 89 ASP HB2 H 2.499 0.02 2 862 104 89 ASP HB3 H 2.298 0.02 2 863 104 89 ASP C C 176.652 0.5 1 864 104 89 ASP CA C 55.941 0.5 1 865 104 89 ASP CB C 39.498 0.5 1 866 104 89 ASP N N 121.284 0.5 1 867 105 90 PHE H H 7.605 0.02 1 868 105 90 PHE HA H 4.254 0.02 1 869 105 90 PHE HB2 H 3.177 0.02 2 870 105 90 PHE HB3 H 2.981 0.02 2 871 105 90 PHE HD1 H 7.04 0.02 1 872 105 90 PHE HD2 H 7.04 0.02 1 873 105 90 PHE HE1 H 7.178 0.02 1 874 105 90 PHE HE2 H 7.178 0.02 1 875 105 90 PHE HZ H 6.969 0.02 1 876 105 90 PHE C C 175.346 0.5 1 877 105 90 PHE CA C 58.058 0.5 1 878 105 90 PHE CB C 38.624 0.5 1 879 105 90 PHE N N 111.919 0.5 1 880 106 91 SER H H 7.932 0.02 1 881 106 91 SER HA H 4.603 0.02 1 882 106 91 SER HB2 H 3.711 0.02 2 883 106 91 SER HB3 H 3.458 0.02 2 884 106 91 SER CA C 55.6 0.5 1 885 106 91 SER CB C 62.777 0.5 1 886 106 91 SER N N 115.741 0.5 1 887 107 92 PRO HA H 4.49 0.02 1 888 107 92 PRO HB2 H 2.456 0.02 2 889 107 92 PRO HB3 H 2.102 0.02 2 890 107 92 PRO HD2 H 3.902 0.02 1 891 107 92 PRO HD3 H 3.902 0.02 1 892 107 92 PRO HG2 H 2.673 0.02 1 893 107 92 PRO HG3 H 2.673 0.02 1 894 107 92 PRO C C 178 0.5 1 895 107 92 PRO CA C 65.335 0.5 1 896 107 92 PRO CB C 31.48 0.5 1 897 108 93 ASP H H 9.059 0.02 1 898 108 93 ASP HA H 4.998 0.02 1 899 108 93 ASP HB2 H 3.188 0.02 2 900 108 93 ASP HB3 H 2.658 0.02 2 901 108 93 ASP C C 174.998 0.5 1 902 108 93 ASP CA C 52.654 0.5 1 903 108 93 ASP CB C 40.556 0.5 1 904 108 93 ASP N N 115.546 0.5 1 905 109 94 GLY H H 6.931 0.02 1 906 109 94 GLY HA2 H 5.003 0.02 2 907 109 94 GLY HA3 H 3.903 0.02 2 908 109 94 GLY C C 174.376 0.5 1 909 109 94 GLY CA C 44.138 0.5 1 910 109 94 GLY N N 106.774 0.5 1 911 110 95 GLY H H 8.414 0.02 1 912 110 95 GLY HA2 H 4.22 0.02 2 913 110 95 GLY HA3 H 3.535 0.02 2 914 110 95 GLY C C 174.568 0.5 1 915 110 95 GLY CA C 45.683 0.5 1 916 110 95 GLY N N 107.27 0.5 1 917 111 96 TYR H H 6.387 0.02 1 918 111 96 TYR HA H 4.575 0.02 1 919 111 96 TYR HB2 H 3.002 0.02 1 920 111 96 TYR HB3 H 3.002 0.02 1 921 111 96 TYR HD1 H 6.952 0.02 1 922 111 96 TYR HD2 H 6.952 0.02 1 923 111 96 TYR HE1 H 6.967 0.02 1 924 111 96 TYR HE2 H 6.967 0.02 1 925 111 96 TYR C C 174.175 0.5 1 926 111 96 TYR CA C 55.697 0.5 1 927 111 96 TYR CB C 38.408 0.5 1 928 111 96 TYR N N 116.214 0.5 1 929 112 97 ILE H H 8.103 0.02 1 930 112 97 ILE HA H 4.703 0.02 1 931 112 97 ILE HB H 1.926 0.02 1 932 112 97 ILE HD1 H 0.888 0.02 1 933 112 97 ILE HG12 H 1.746 0.02 2 934 112 97 ILE HG13 H 1.334 0.02 2 935 112 97 ILE HG2 H 0.915 0.02 1 936 112 97 ILE CA C 58.446 0.5 1 937 112 97 ILE CB C 40.798 0.5 1 938 112 97 ILE CD1 C 13.777 0.5 1 939 112 97 ILE CG1 C 25.083 0.5 1 940 112 97 ILE CG2 C 20.763 0.5 1 941 112 97 ILE N N 112.601 0.5 1 942 113 98 PRO HA H 5.234 0.02 1 943 113 98 PRO HB2 H 2.298 0.02 2 944 113 98 PRO HB3 H 1.95 0.02 2 945 113 98 PRO C C 175.647 0.5 1 946 113 98 PRO CA C 62.551 0.5 1 947 113 98 PRO CB C 34.351 0.5 1 948 114 99 ARG H H 8.539 0.02 1 949 114 99 ARG HA H 5.574 0.02 1 950 114 99 ARG HB2 H 1.664 0.02 1 951 114 99 ARG HB3 H 1.664 0.02 1 952 114 99 ARG HD2 H 3.006 0.02 1 953 114 99 ARG HD3 H 3.006 0.02 1 954 114 99 ARG HG2 H 1.557 0.02 1 955 114 99 ARG HG3 H 1.557 0.02 1 956 114 99 ARG C C 174.244 0.5 1 957 114 99 ARG CA C 54.777 0.5 1 958 114 99 ARG CB C 34.187 0.5 1 959 114 99 ARG CD C 43.517 0.5 1 960 114 99 ARG CG C 27.764 0.5 1 961 114 99 ARG N N 116.94 0.5 1 962 115 100 ILE H H 8.813 0.02 1 963 115 100 ILE HA H 5 0.02 1 964 115 100 ILE HB H 1.806 0.02 1 965 115 100 ILE HD1 H 0.347 0.02 1 966 115 100 ILE HG12 H 1.584 0.02 2 967 115 100 ILE HG13 H 0.716 0.02 2 968 115 100 ILE HG2 H 0.027 0.02 1 969 115 100 ILE C C 173.882 0.5 1 970 115 100 ILE CA C 61.128 0.5 1 971 115 100 ILE CB C 39.026 0.5 1 972 115 100 ILE CD1 C 12.969 0.5 1 973 115 100 ILE CG1 C 27.457 0.5 1 974 115 100 ILE CG2 C 17.158 0.5 1 975 115 100 ILE N N 121.795 0.5 1 976 116 101 LEU H H 8.659 0.02 1 977 116 101 LEU HA H 4.824 0.02 1 978 116 101 LEU HB2 H 1.242 0.02 1 979 116 101 LEU HB3 H 1.242 0.02 1 980 116 101 LEU HD1 H 0.633 0.02 2 981 116 101 LEU HD2 H 0.357 0.02 2 982 116 101 LEU HG H 1.401 0.02 1 983 116 101 LEU C C 174.08 0.5 1 984 116 101 LEU CA C 52.274 0.5 1 985 116 101 LEU CB C 46.584 0.5 1 986 116 101 LEU CD1 C 25.984 0.5 2 987 116 101 LEU CD2 C 24.542 0.5 2 988 116 101 LEU CG C 28.136 0.5 1 989 116 101 LEU N N 127.343 0.5 1 990 117 102 PHE H H 8.989 0.02 1 991 117 102 PHE HA H 5.381 0.02 1 992 117 102 PHE HB2 H 2.823 0.02 1 993 117 102 PHE HB3 H 2.823 0.02 1 994 117 102 PHE HD1 H 7.176 0.02 1 995 117 102 PHE HD2 H 7.176 0.02 1 996 117 102 PHE HE1 H 7.176 0.02 1 997 117 102 PHE HE2 H 7.176 0.02 1 998 117 102 PHE HZ H 7.176 0.02 1 999 117 102 PHE C C 174.537 0.5 1 1000 117 102 PHE CA C 56.949 0.5 1 1001 117 102 PHE CB C 41.857 0.5 1 1002 117 102 PHE N N 116.821 0.5 1 1003 118 103 LEU H H 9.273 0.02 1 1004 118 103 LEU HA H 5.436 0.02 1 1005 118 103 LEU HB2 H 1.63 0.02 1 1006 118 103 LEU HB3 H 1.63 0.02 1 1007 118 103 LEU HD1 H 0.793 0.02 2 1008 118 103 LEU HD2 H 0.67 0.02 2 1009 118 103 LEU HG H 1.45 0.02 1 1010 118 103 LEU C C 177.059 0.2 1 1011 118 103 LEU CA C 53.37 0.2 1 1012 118 103 LEU CB C 45.606 0.2 1 1013 118 103 LEU CD1 C 26.889 0.2 2 1014 118 103 LEU CD2 C 24.117 0.2 2 1015 118 103 LEU CG C 29.833 0.2 1 1016 118 103 LEU N N 124.806 0.2 1 1017 119 104 ASP H H 8.328 0.02 1 1018 119 104 ASP HA H 4.534 0.02 1 1019 119 104 ASP HB2 H 3.284 0.02 2 1020 119 104 ASP HB3 H 2.365 0.02 2 1021 119 104 ASP CA C 52.578 0.5 1 1022 119 104 ASP CB C 39.4 0.5 1 1023 119 104 ASP N N 117.604 0.5 1 1024 120 105 PRO HA H 4.329 0.02 1 1025 120 105 PRO HB2 H 2.366 0.02 2 1026 120 105 PRO HB3 H 1.699 0.02 2 1027 120 105 PRO HD2 H 3.722 0.02 1 1028 120 105 PRO HD3 H 3.722 0.02 1 1029 120 105 PRO C C 177.278 0.5 1 1030 120 105 PRO CA C 65.171 0.5 1 1031 120 105 PRO CB C 31.48 0.5 1 1032 120 105 PRO CD C 48.932 0.5 1 1033 121 106 SER H H 8.19 0.02 1 1034 121 106 SER HA H 4.509 0.02 1 1035 121 106 SER HB2 H 4.109 0.02 2 1036 121 106 SER HB3 H 3.894 0.02 2 1037 121 106 SER C C 174.92 0.5 1 1038 121 106 SER CA C 58.795 0.5 1 1039 121 106 SER CB C 64.019 0.5 1 1040 121 106 SER N N 111.602 0.5 1 1041 122 107 GLY H H 8.94 0.02 1 1042 122 107 GLY HA2 H 4.177 0.02 2 1043 122 107 GLY HA3 H 3.423 0.02 2 1044 122 107 GLY C C 172.422 0.5 1 1045 122 107 GLY CA C 45.232 0.5 1 1046 122 107 GLY N N 111.685 0.5 1 1047 123 108 LYS H H 7.378 0.02 1 1048 123 108 LYS HA H 4.469 0.02 1 1049 123 108 LYS HB2 H 1.827 0.02 1 1050 123 108 LYS HB3 H 1.827 0.02 1 1051 123 108 LYS HD2 H 1.676 0.02 2 1052 123 108 LYS HD3 H 1.59 0.02 2 1053 123 108 LYS HE2 H 2.907 0.02 1 1054 123 108 LYS HE3 H 2.907 0.02 1 1055 123 108 LYS HG2 H 1.396 0.02 2 1056 123 108 LYS HG3 H 1.278 0.02 2 1057 123 108 LYS C C 177.047 0.5 1 1058 123 108 LYS CA C 54.438 0.5 1 1059 123 108 LYS CB C 33.003 0.5 1 1060 123 108 LYS CD C 28.909 0.5 1 1061 123 108 LYS CE C 42.135 0.5 1 1062 123 108 LYS CG C 24.504 0.5 1 1063 123 108 LYS N N 120.996 0.5 1 1064 124 109 VAL H H 8.862 0.02 1 1065 124 109 VAL HA H 3.711 0.02 1 1066 124 109 VAL HB H 1.647 0.02 1 1067 124 109 VAL HG1 H 0.654 0.02 2 1068 124 109 VAL HG2 H 0.182 0.02 2 1069 124 109 VAL C C 176.442 0.5 1 1070 124 109 VAL CA C 64.102 0.5 1 1071 124 109 VAL CB C 32.181 0.5 1 1072 124 109 VAL CG1 C 21.308 0.5 2 1073 124 109 VAL CG2 C 20.622 0.5 2 1074 124 109 VAL N N 126.956 0.5 1 1075 125 110 HIS H H 8.876 0.02 1 1076 125 110 HIS HA H 4.989 0.02 1 1077 125 110 HIS HB2 H 3.291 0.02 2 1078 125 110 HIS HB3 H 3.01 0.02 2 1079 125 110 HIS HD2 H 7.699 0.02 1 1080 125 110 HIS HE1 H 8.48 0.02 1 1081 125 110 HIS CA C 54.215 0.5 1 1082 125 110 HIS CB C 32.9 0.5 1 1083 125 110 HIS N N 127.184 0.5 1 1084 126 111 PRO HA H 4.399 0.02 1 1085 126 111 PRO HB2 H 2.256 0.02 2 1086 126 111 PRO HB3 H 1.897 0.02 2 1087 126 111 PRO HD2 H 3.707 0.02 1 1088 126 111 PRO HD3 H 3.707 0.02 1 1089 126 111 PRO HG2 H 1.998 0.02 1 1090 126 111 PRO HG3 H 1.998 0.02 1 1091 126 111 PRO C C 176.44 0.5 1 1092 126 111 PRO CA C 63.274 0.5 1 1093 126 111 PRO CB C 32.083 0.5 1 1094 126 111 PRO CD C 50.558 0.5 1 1095 126 111 PRO CG C 27.326 0.5 1 1096 127 112 GLU H H 10.936 0.02 1 1097 127 112 GLU HA H 4.273 0.02 1 1098 127 112 GLU HB2 H 1.946 0.02 1 1099 127 112 GLU HB3 H 1.946 0.02 1 1100 127 112 GLU HG2 H 2.101 0.02 1 1101 127 112 GLU HG3 H 2.101 0.02 1 1102 127 112 GLU C C 175.801 0.5 1 1103 127 112 GLU CA C 57.062 0.5 1 1104 127 112 GLU CB C 27.327 0.5 1 1105 127 112 GLU CG C 34.043 0.5 1 1106 127 112 GLU N N 123.144 0.5 1 1107 128 113 ILE H H 7.461 0.02 1 1108 128 113 ILE HA H 4.514 0.02 1 1109 128 113 ILE HB H 2.456 0.02 1 1110 128 113 ILE HD1 H 0.785 0.02 1 1111 128 113 ILE HG12 H 1.521 0.02 2 1112 128 113 ILE HG13 H 1.165 0.02 2 1113 128 113 ILE HG2 H 0.835 0.02 1 1114 128 113 ILE C C 176.274 0.5 1 1115 128 113 ILE CA C 61.61 0.5 1 1116 128 113 ILE CB C 35.326 0.5 1 1117 128 113 ILE CD1 C 12.967 0.5 1 1118 128 113 ILE CG1 C 27.418 0.5 1 1119 128 113 ILE CG2 C 18.118 0.5 1 1120 128 113 ILE N N 123.507 0.5 1 1121 129 114 ILE H H 8.312 0.02 1 1122 129 114 ILE HA H 4.722 0.02 1 1123 129 114 ILE HB H 1.709 0.02 1 1124 129 114 ILE HD1 H 0.75 0.02 1 1125 129 114 ILE HG12 H 1.002 0.02 2 1126 129 114 ILE HG13 H 0.872 0.02 2 1127 129 114 ILE HG2 H 0.781 0.02 1 1128 129 114 ILE C C 174.436 0.5 1 1129 129 114 ILE CA C 58.968 0.5 1 1130 129 114 ILE CB C 42.034 0.5 1 1131 129 114 ILE CD1 C 14.671 0.5 1 1132 129 114 ILE CG2 C 18.172 0.5 1 1133 129 114 ILE N N 123.457 0.5 1 1134 130 115 ASN H H 8.59 0.02 1 1135 130 115 ASN HA H 4.577 0.02 1 1136 130 115 ASN HB2 H 2.485 0.02 2 1137 130 115 ASN HB3 H 0.943 0.02 2 1138 130 115 ASN HD21 H 7.722 0.02 2 1139 130 115 ASN HD22 H 6.073 0.02 2 1140 130 115 ASN C C 176.472 0.5 1 1141 130 115 ASN CA C 51.382 0.5 1 1142 130 115 ASN CB C 34.973 0.5 1 1143 130 115 ASN N N 114.695 0.5 1 1144 130 115 ASN ND2 N 110.106 0.5 1 1145 131 116 GLU H H 8.414 0.02 1 1146 131 116 GLU HA H 3.854 0.02 1 1147 131 116 GLU HB2 H 2.071 0.02 2 1148 131 116 GLU HB3 H 1.894 0.02 2 1149 131 116 GLU HG2 H 2.316 0.02 1 1150 131 116 GLU HG3 H 2.316 0.02 1 1151 131 116 GLU C C 176.681 0.5 1 1152 131 116 GLU CA C 58.82 0.5 1 1153 131 116 GLU CB C 29.347 0.5 1 1154 131 116 GLU CG C 35.741 0.5 1 1155 131 116 GLU N N 127.994 0.5 1 1156 132 117 ASN H H 7.513 0.02 1 1157 132 117 ASN HA H 4.905 0.02 1 1158 132 117 ASN HB2 H 3.011 0.02 2 1159 132 117 ASN HB3 H 2.497 0.02 2 1160 132 117 ASN HD21 H 7.717 0.02 2 1161 132 117 ASN HD22 H 7.123 0.02 2 1162 132 117 ASN C C 174.418 0.5 1 1163 132 117 ASN CA C 52.89 0.5 1 1164 132 117 ASN CB C 39.652 0.5 1 1165 132 117 ASN N N 113.975 0.5 1 1166 132 117 ASN ND2 N 114.362 0.5 1 1167 133 118 GLY H H 7.077 0.02 1 1168 133 118 GLY HA2 H 4.282 0.02 2 1169 133 118 GLY HA3 H 3.64 0.02 2 1170 133 118 GLY C C 172.75 0.5 1 1171 133 118 GLY CA C 44.44 0.5 1 1172 133 118 GLY N N 107.344 0.5 1 1173 134 119 ASN H H 8.728 0.02 1 1174 134 119 ASN HA H 4.929 0.02 1 1175 134 119 ASN HB2 H 2.876 0.02 2 1176 134 119 ASN HB3 H 2.818 0.02 2 1177 134 119 ASN HD21 H 7.811 0.02 2 1178 134 119 ASN HD22 H 7.166 0.02 2 1179 134 119 ASN CA C 50.274 0.5 1 1180 134 119 ASN CB C 40.065 0.5 1 1181 134 119 ASN N N 122.863 0.5 1 1182 134 119 ASN ND2 N 113.592 0.5 1 1183 135 120 PRO HA H 4.24 0.02 1 1184 135 120 PRO HB2 H 2.271 0.02 2 1185 135 120 PRO HB3 H 1.923 0.02 2 1186 135 120 PRO HD2 H 3.711 0.02 1 1187 135 120 PRO HD3 H 3.711 0.02 1 1188 135 120 PRO HG2 H 1.974 0.02 1 1189 135 120 PRO HG3 H 1.974 0.02 1 1190 135 120 PRO C C 177.289 0.5 1 1191 135 120 PRO CA C 64.378 0.5 1 1192 135 120 PRO CB C 32.029 0.5 1 1193 135 120 PRO CD C 50.454 0.5 1 1194 135 120 PRO CG C 26.98 0.5 1 1195 136 121 SER H H 8.241 0.02 1 1196 136 121 SER HA H 4.161 0.02 1 1197 136 121 SER HB2 H 3.214 0.02 2 1198 136 121 SER HB3 H 3.069 0.02 2 1199 136 121 SER C C 171.446 0.5 1 1200 136 121 SER CA C 60.057 0.5 1 1201 136 121 SER CB C 63.157 0.5 1 1202 136 121 SER N N 113.7 0.5 1 1203 137 122 TYR H H 7.564 0.02 1 1204 137 122 TYR HA H 4.695 0.02 1 1205 137 122 TYR HB2 H 2.456 0.02 2 1206 137 122 TYR HB3 H 1.953 0.02 2 1207 137 122 TYR HD1 H 6.209 0.02 1 1208 137 122 TYR HD2 H 6.209 0.02 1 1209 137 122 TYR HE1 H 6.51 0.02 1 1210 137 122 TYR HE2 H 6.51 0.02 1 1211 137 122 TYR C C 176.638 0.5 1 1212 137 122 TYR CA C 54.441 0.5 1 1213 137 122 TYR CB C 38.833 0.5 1 1214 137 122 TYR CD1 C 133.544 0.5 1 1215 137 122 TYR CD2 C 133.544 0.5 1 1216 137 122 TYR CE1 C 117.221 0.5 1 1217 137 122 TYR CE2 C 117.221 0.5 1 1218 137 122 TYR N N 119.926 0.5 1 1219 138 123 LYS H H 9.495 0.02 1 1220 138 123 LYS HA H 3.809 0.02 1 1221 138 123 LYS HB2 H 0.939 0.02 1 1222 138 123 LYS HB3 H 0.939 0.02 1 1223 138 123 LYS HD2 H 1.61 0.02 1 1224 138 123 LYS HD3 H 1.61 0.02 1 1225 138 123 LYS HE2 H 3.023 0.02 1 1226 138 123 LYS HE3 H 3.023 0.02 1 1227 138 123 LYS HG2 H 1.491 0.02 2 1228 138 123 LYS HG3 H 1.481 0.02 2 1229 138 123 LYS C C 175.782 0.5 1 1230 138 123 LYS CA C 60.536 0.5 1 1231 138 123 LYS CB C 31.834 0.5 1 1232 138 123 LYS CD C 29.59 0.5 1 1233 138 123 LYS CE C 41.932 0.5 1 1234 138 123 LYS CG C 26.298 0.5 1 1235 138 123 LYS N N 124.053 0.5 1 1236 139 124 TYR H H 8.454 0.02 1 1237 139 124 TYR HA H 5.147 0.02 1 1238 139 124 TYR HB2 H 4.195 0.02 2 1239 139 124 TYR HB3 H 2.773 0.02 2 1240 139 124 TYR HD1 H 7.551 0.02 1 1241 139 124 TYR HD2 H 7.551 0.02 1 1242 139 124 TYR HE1 H 6.95 0.02 1 1243 139 124 TYR HE2 H 6.95 0.02 1 1244 139 124 TYR C C 175.048 0.5 1 1245 139 124 TYR CA C 55.988 0.5 1 1246 139 124 TYR CB C 37.66 0.5 1 1247 139 124 TYR CD1 C 134.169 0.5 1 1248 139 124 TYR CD2 C 134.169 0.5 1 1249 139 124 TYR CE1 C 117.833 0.5 1 1250 139 124 TYR CE2 C 117.833 0.5 1 1251 139 124 TYR N N 113.725 0.5 1 1252 140 125 PHE H H 7.569 0.02 1 1253 140 125 PHE HA H 5.324 0.02 1 1254 140 125 PHE HB2 H 3.317 0.02 2 1255 140 125 PHE HB3 H 3.097 0.02 2 1256 140 125 PHE HD1 H 7.329 0.02 1 1257 140 125 PHE HD2 H 7.329 0.02 1 1258 140 125 PHE HE1 H 7.344 0.02 1 1259 140 125 PHE HE2 H 7.344 0.02 1 1260 140 125 PHE HZ H 7.332 0.02 1 1261 140 125 PHE C C 175.131 0.5 1 1262 140 125 PHE CA C 56.639 0.5 1 1263 140 125 PHE CB C 41.109 0.5 1 1264 140 125 PHE N N 122.842 0.5 1 1265 141 126 TYR H H 8.231 0.02 1 1266 141 126 TYR HA H 4.476 0.02 1 1267 141 126 TYR HB2 H 2.606 0.02 1 1268 141 126 TYR HB3 H 2.606 0.02 1 1269 141 126 TYR HD1 H 7.037 0.02 1 1270 141 126 TYR HD2 H 7.037 0.02 1 1271 141 126 TYR HE1 H 7.183 0.02 1 1272 141 126 TYR HE2 H 7.183 0.02 1 1273 141 126 TYR C C 172.993 0.5 1 1274 141 126 TYR CA C 57.034 0.5 1 1275 141 126 TYR CB C 41.457 0.5 1 1276 141 126 TYR N N 129.357 0.5 1 1277 142 127 VAL H H 8.129 0.02 1 1278 142 127 VAL HA H 4.299 0.02 1 1279 142 127 VAL HB H 2.142 0.02 1 1280 142 127 VAL HG1 H 0.923 0.02 2 1281 142 127 VAL HG2 H 0.765 0.02 2 1282 142 127 VAL C C 174.989 0.5 1 1283 142 127 VAL CA C 61.436 0.5 1 1284 142 127 VAL CB C 34.124 0.5 1 1285 142 127 VAL CG1 C 20.37 0.5 2 1286 142 127 VAL CG2 C 21.337 0.5 2 1287 142 127 VAL N N 112.735 0.5 1 1288 143 128 SER H H 7.345 0.02 1 1289 143 128 SER HA H 4.845 0.02 1 1290 143 128 SER HB2 H 4.342 0.02 2 1291 143 128 SER HB3 H 3.797 0.02 2 1292 143 128 SER C C 174.063 0.5 1 1293 143 128 SER CA C 54.902 0.5 1 1294 143 128 SER CB C 62.998 0.5 1 1295 143 128 SER N N 113.07 0.5 1 1296 144 129 ALA H H 9.319 0.02 1 1297 144 129 ALA HA H 3.887 0.02 1 1298 144 129 ALA HB H 1.441 0.02 1 1299 144 129 ALA C C 178.562 0.5 1 1300 144 129 ALA CA C 55.558 0.5 1 1301 144 129 ALA CB C 17.833 0.5 1 1302 144 129 ALA N N 124.413 0.5 1 1303 145 130 GLU H H 9.104 0.02 1 1304 145 130 GLU HA H 3.959 0.02 1 1305 145 130 GLU HB2 H 2.133 0.02 2 1306 145 130 GLU HB3 H 1.959 0.02 2 1307 145 130 GLU HG2 H 2.45 0.02 2 1308 145 130 GLU HG3 H 2.3 0.02 2 1309 145 130 GLU C C 179.798 0.5 1 1310 145 130 GLU CA C 60.632 0.5 1 1311 145 130 GLU CB C 28.666 0.5 1 1312 145 130 GLU CG C 36.874 0.5 1 1313 145 130 GLU N N 117.052 0.5 1 1314 146 131 GLN H H 7.601 0.02 1 1315 146 131 GLN HA H 4.269 0.02 1 1316 146 131 GLN HB2 H 2.261 0.02 2 1317 146 131 GLN HB3 H 2.033 0.02 2 1318 146 131 GLN HE21 H 7.571 0.02 2 1319 146 131 GLN HE22 H 6.924 0.02 2 1320 146 131 GLN HG2 H 2.378 0.02 1 1321 146 131 GLN HG3 H 2.378 0.02 1 1322 146 131 GLN C C 179.516 0.5 1 1323 146 131 GLN CA C 58.615 0.5 1 1324 146 131 GLN CB C 28.461 0.5 1 1325 146 131 GLN CG C 36.747 0.5 1 1326 146 131 GLN N N 117.672 0.5 1 1327 146 131 GLN NE2 N 112.499 0.5 1 1328 147 132 VAL H H 7.747 0.02 1 1329 147 132 VAL HA H 3.419 0.02 1 1330 147 132 VAL HB H 2.253 0.02 1 1331 147 132 VAL HG1 H 0.872 0.02 2 1332 147 132 VAL HG2 H 0.724 0.02 2 1333 147 132 VAL C C 177.688 0.5 1 1334 147 132 VAL CA C 66.874 0.5 1 1335 147 132 VAL CB C 31.103 0.5 1 1336 147 132 VAL CG1 C 22.518 0.5 2 1337 147 132 VAL CG2 C 22.827 0.5 2 1338 147 132 VAL N N 121.488 0.5 1 1339 148 133 VAL H H 8.563 0.02 1 1340 148 133 VAL HA H 3.313 0.02 1 1341 148 133 VAL HB H 2.07 0.02 1 1342 148 133 VAL HG1 H 0.899 0.02 2 1343 148 133 VAL HG2 H 0.852 0.02 2 1344 148 133 VAL C C 177.214 0.5 1 1345 148 133 VAL CA C 66.975 0.5 1 1346 148 133 VAL CB C 31.787 0.5 1 1347 148 133 VAL CG1 C 24.345 0.5 2 1348 148 133 VAL CG2 C 20.976 0.5 2 1349 148 133 VAL N N 119.638 0.5 1 1350 149 134 GLN H H 7.345 0.02 1 1351 149 134 GLN HA H 4.004 0.02 1 1352 149 134 GLN HB2 H 2.276 0.02 1 1353 149 134 GLN HB3 H 2.276 0.02 1 1354 149 134 GLN HE21 H 6.794 0.02 2 1355 149 134 GLN HE22 H 6.246 0.02 2 1356 149 134 GLN HG2 H 2.548 0.02 1 1357 149 134 GLN HG3 H 2.548 0.02 1 1358 149 134 GLN C C 179.157 0.5 1 1359 149 134 GLN CA C 59.085 0.5 1 1360 149 134 GLN CB C 27.697 0.5 1 1361 149 134 GLN CG C 33.677 0.5 1 1362 149 134 GLN N N 117.119 0.5 1 1363 149 134 GLN NE2 N 108.369 0.5 1 1364 150 135 GLY H H 8.056 0.02 1 1365 150 135 GLY HA2 H 4.179 0.02 2 1366 150 135 GLY HA3 H 3.856 0.02 2 1367 150 135 GLY C C 174.497 0.5 1 1368 150 135 GLY CA C 47.274 0.5 1 1369 150 135 GLY N N 107.932 0.5 1 1370 151 136 MET H H 8.6 0.02 1 1371 151 136 MET HA H 3.574 0.02 1 1372 151 136 MET HB2 H 2.13 0.02 2 1373 151 136 MET HB3 H 2.01 0.02 2 1374 151 136 MET HE H 2.139 0.02 1 1375 151 136 MET HG2 H 2.723 0.02 1 1376 151 136 MET HG3 H 2.723 0.02 1 1377 151 136 MET C C 178.973 0.5 1 1378 151 136 MET CA C 59.636 0.5 1 1379 151 136 MET CB C 35.26 0.5 1 1380 151 136 MET CG C 32.402 0.5 1 1381 151 136 MET N N 119.595 0.5 1 1382 152 137 LYS H H 8.576 0.02 1 1383 152 137 LYS HA H 3.946 0.02 5 1384 152 137 LYS HB2 H 1.873 0.02 5 1385 152 137 LYS HD2 H 1.617 0.02 5 1386 152 137 LYS HE2 H 2.892 0.02 5 1387 152 137 LYS HE3 H 2.818 0.02 5 1388 152 137 LYS HG2 H 1.725 0.02 5 1389 152 137 LYS HG3 H 1.368 0.02 5 1390 152 137 LYS C C 179.632 0.5 1 1391 152 137 LYS CA C 60.606 0.5 5 1392 152 137 LYS CB C 32.364 0.5 5 1393 152 137 LYS CD C 29.711 0.5 5 1394 152 137 LYS CE C 42.182 0.5 5 1395 152 137 LYS CG C 26.613 0.5 5 1396 152 137 LYS N N 119.239 0.5 1 1397 153 138 GLU H H 7.832 0.02 1 1398 153 138 GLU HA H 4.074 0.02 1 1399 153 138 GLU HB2 H 2.074 0.02 1 1400 153 138 GLU HB3 H 2.074 0.02 1 1401 153 138 GLU HG2 H 2.335 0.02 1 1402 153 138 GLU HG3 H 2.335 0.02 1 1403 153 138 GLU C C 178.638 0.5 1 1404 153 138 GLU CA C 59.136 0.5 1 1405 153 138 GLU CB C 29.053 0.5 1 1406 153 138 GLU CG C 35.338 0.5 1 1407 153 138 GLU N N 120.8 0.5 1 1408 154 139 ALA H H 8.462 0.02 1 1409 154 139 ALA HA H 3.638 0.02 1 1410 154 139 ALA HB H 0.761 0.02 1 1411 154 139 ALA C C 179.36 0.5 1 1412 154 139 ALA CA C 55.318 0.5 1 1413 154 139 ALA CB C 18.587 0.5 1 1414 154 139 ALA N N 120.62 0.5 1 1415 155 140 GLN H H 8.56 0.02 1 1416 155 140 GLN HA H 3.594 0.02 1 1417 155 140 GLN HB2 H 2.135 0.02 2 1418 155 140 GLN HB3 H 2.086 0.02 2 1419 155 140 GLN HE21 H 7.551 0.02 2 1420 155 140 GLN HE22 H 6.975 0.02 2 1421 155 140 GLN HG2 H 2.283 0.02 1 1422 155 140 GLN HG3 H 2.283 0.02 1 1423 155 140 GLN C C 178.637 0.5 1 1424 155 140 GLN CA C 58.881 0.5 1 1425 155 140 GLN CB C 27.674 0.5 1 1426 155 140 GLN CG C 33.153 0.5 1 1427 155 140 GLN N N 116.542 0.5 1 1428 155 140 GLN NE2 N 111.864 0.5 1 1429 156 141 GLU H H 7.538 0.02 1 1430 156 141 GLU HA H 4.018 0.02 1 1431 156 141 GLU HB2 H 2.164 0.02 1 1432 156 141 GLU HB3 H 2.164 0.02 1 1433 156 141 GLU HG2 H 2.266 0.02 1 1434 156 141 GLU HG3 H 2.266 0.02 1 1435 156 141 GLU C C 178.472 0.5 1 1436 156 141 GLU CA C 58.984 0.5 1 1437 156 141 GLU CB C 29.749 0.5 1 1438 156 141 GLU CG C 36.077 0.5 1 1439 156 141 GLU N N 118.838 0.5 1 1440 157 142 ARG H H 8.123 0.02 1 1441 157 142 ARG HA H 4.221 0.02 1 1442 157 142 ARG HB2 H 1.84 0.02 2 1443 157 142 ARG HB3 H 1.621 0.02 2 1444 157 142 ARG HD2 H 3.107 0.02 1 1445 157 142 ARG HD3 H 3.107 0.02 1 1446 157 142 ARG HG2 H 1.719 0.02 1 1447 157 142 ARG HG3 H 1.719 0.02 1 1448 157 142 ARG C C 178.598 0.5 1 1449 157 142 ARG CA C 58.102 0.5 1 1450 157 142 ARG CB C 31.769 0.5 1 1451 157 142 ARG CD C 43.411 0.5 1 1452 157 142 ARG CG C 27.741 0.5 1 1453 157 142 ARG N N 114.758 0.5 1 1454 158 143 LEU H H 8.232 0.02 1 1455 158 143 LEU HA H 4.385 0.02 1 1456 158 143 LEU HB2 H 1.789 0.02 2 1457 158 143 LEU HB3 H 1.221 0.02 2 1458 158 143 LEU HD1 H 0.584 0.02 2 1459 158 143 LEU HD2 H -0.044 0.02 2 1460 158 143 LEU HG H 1.52 0.02 1 1461 158 143 LEU C C 176.331 0.5 1 1462 158 143 LEU CA C 54.535 0.5 1 1463 158 143 LEU CB C 42.449 0.5 1 1464 158 143 LEU CD1 C 25.957 0.5 2 1465 158 143 LEU CD2 C 20.871 0.5 2 1466 158 143 LEU CG C 26.441 0.5 1 1467 158 143 LEU N N 113.531 0.5 1 1468 159 144 THR H H 6.97 0.02 1 1469 159 144 THR HA H 4.262 0.02 1 1470 159 144 THR HB H 4.196 0.02 1 1471 159 144 THR HG2 H 1.248 0.02 1 1472 159 144 THR C C 175.176 0.5 1 1473 159 144 THR CA C 63.111 0.5 1 1474 159 144 THR CB C 69.544 0.5 1 1475 159 144 THR CG2 C 21.707 0.5 1 1476 159 144 THR N N 111.231 0.5 1 1477 160 145 GLY H H 8.666 0.02 1 1478 160 145 GLY HA2 H 4.019 0.02 1 1479 160 145 GLY HA3 H 4.019 0.02 1 1480 160 145 GLY C C 174.426 0.5 1 1481 160 145 GLY CA C 45.649 0.5 1 1482 160 145 GLY N N 112.389 0.5 1 1483 161 146 ASP H H 8.473 0.02 1 1484 161 146 ASP HA H 4.477 0.02 1 1485 161 146 ASP HB2 H 2.625 0.02 1 1486 161 146 ASP HB3 H 2.625 0.02 1 1487 161 146 ASP C C 177.165 0.5 1 1488 161 146 ASP CA C 55.328 0.5 1 1489 161 146 ASP CB C 41.162 0.5 1 1490 161 146 ASP N N 121.21 0.5 1 1491 162 147 ALA H H 8.264 0.02 1 1492 162 147 ALA HA H 4.059 0.02 1 1493 162 147 ALA HB H 1.199 0.02 1 1494 162 147 ALA C C 178.198 0.5 1 1495 162 147 ALA CA C 53.855 0.5 1 1496 162 147 ALA CB C 18.521 0.5 1 1497 162 147 ALA N N 122.384 0.5 1 1498 163 148 PHE H H 7.866 0.02 1 1499 163 148 PHE HA H 4.537 0.02 1 1500 163 148 PHE HB2 H 3.199 0.02 2 1501 163 148 PHE HB3 H 3.059 0.02 2 1502 163 148 PHE HD1 H 7.259 0.02 1 1503 163 148 PHE HD2 H 7.259 0.02 1 1504 163 148 PHE HE1 H 7.352 0.02 1 1505 163 148 PHE HE2 H 7.352 0.02 1 1506 163 148 PHE HZ H 7.286 0.02 1 1507 163 148 PHE C C 175.539 0.5 1 1508 163 148 PHE CA C 58.358 0.5 1 1509 163 148 PHE CB C 39.245 0.5 1 1510 163 148 PHE N N 116.337 0.5 1 1511 164 149 ARG H H 7.683 0.02 1 1512 164 149 ARG HA H 4.24 0.02 1 1513 164 149 ARG HB2 H 1.751 0.02 1 1514 164 149 ARG HB3 H 1.751 0.02 1 1515 164 149 ARG HD2 H 3.167 0.02 1 1516 164 149 ARG HD3 H 3.167 0.02 1 1517 164 149 ARG HG2 H 1.515 0.02 1 1518 164 149 ARG HG3 H 1.515 0.02 1 1519 164 149 ARG CA C 55.667 0.5 1 1520 164 149 ARG CB C 30.775 0.5 1 1521 164 149 ARG CD C 43.272 0.5 1 1522 164 149 ARG CG C 27.216 0.5 1 1523 164 149 ARG N N 120.555 0.5 1 1524 165 150 LYS H H 8.085 0.02 1 1525 165 150 LYS HA H 4.155 0.02 5 1526 165 150 LYS HB2 H 1.814 0.02 5 1527 165 150 LYS HB3 H 1.705 0.02 5 1528 165 150 LYS HD2 H 1.658 0.02 5 1529 165 150 LYS HD3 H 1.658 0.02 5 1530 165 150 LYS HE2 H 2.974 0.02 5 1531 165 150 LYS HE3 H 2.974 0.02 5 1532 165 150 LYS HG2 H 1.396 0.02 5 1533 165 150 LYS HG3 H 1.396 0.02 5 1534 165 150 LYS CA C 57.616 0.5 5 1535 165 150 LYS CB C 33.533 0.5 5 1536 165 150 LYS CD C 28.475 0.5 5 1537 165 150 LYS CE C 41.932 0.5 5 1538 165 150 LYS CG C 24.758 0.5 5 1539 165 150 LYS N N 121.349 0.5 1 1540 166 151 LYS H H 8.131 0.02 1 1541 166 151 LYS HA H 4.155 0.02 5 1542 166 151 LYS HB2 H 1.814 0.02 5 1543 166 151 LYS HB3 H 1.705 0.02 5 1544 166 151 LYS HD2 H 1.658 0.02 5 1545 166 151 LYS HD3 H 1.658 0.02 5 1546 166 151 LYS HE2 H 2.974 0.02 5 1547 166 151 LYS HE3 H 2.974 0.02 5 1548 166 151 LYS HG2 H 1.396 0.02 5 1549 166 151 LYS HG3 H 1.396 0.02 5 1550 166 151 LYS C C 179.824 0.5 1 1551 166 151 LYS CA C 57.616 0.5 5 1552 166 151 LYS CB C 33.533 0.5 5 1553 166 151 LYS CD C 28.475 0.5 5 1554 166 151 LYS CE C 41.932 0.5 5 1555 166 151 LYS CG C 24.758 0.5 5 1556 166 151 LYS N N 122.064 0.5 1 1557 167 152 HIS H H 8.397 0.02 1 1558 167 152 HIS HA H 4.575 0.02 1 1559 167 152 HIS HB2 H 3.069 0.02 2 1560 167 152 HIS HB3 H 3.01 0.02 2 1561 167 152 HIS HD2 H 6.97 0.02 1 1562 167 152 HIS HE1 H 7.99 0.02 1 1563 167 152 HIS C C 175.498 0.5 1 1564 167 152 HIS CA C 56.015 0.5 1 1565 167 152 HIS CB C 30.549 0.5 1 1566 167 152 HIS N N 120.039 0.5 1 1567 168 153 LEU H H 8.24 0.02 1 1568 168 153 LEU HA H 4.339 0.02 1 1569 168 153 LEU HB2 H 1.597 0.02 1 1570 168 153 LEU HB3 H 1.597 0.02 1 1571 168 153 LEU HD1 H 0.888 0.02 2 1572 168 153 LEU HD2 H 0.834 0.02 2 1573 168 153 LEU HG H 1.472 0.02 1 1574 168 153 LEU C C 175.236 0.5 1 1575 168 153 LEU CA C 55.02 0.5 1 1576 168 153 LEU CB C 42.359 0.5 1 1577 168 153 LEU CD1 C 24.948 0.5 2 1578 168 153 LEU CD2 C 23.285 0.5 2 1579 168 153 LEU CG C 26.779 0.5 1 1580 168 153 LEU N N 123.747 0.5 1 1581 169 154 GLU H H 8.503 0.02 1 1582 169 154 GLU HA H 4.18 0.02 1 1583 169 154 GLU HB2 H 1.921 0.02 1 1584 169 154 GLU HB3 H 1.921 0.02 1 1585 169 154 GLU HG2 H 2.271 0.02 1 1586 169 154 GLU HG3 H 2.271 0.02 1 1587 169 154 GLU C C 176.369 0.5 1 1588 169 154 GLU CA C 57.05 0.5 1 1589 169 154 GLU CB C 30.153 0.5 1 1590 169 154 GLU CG C 36.057 0.5 1 1591 169 154 GLU N N 120.306 0.5 1 1592 170 155 ASP H H 8.159 0.02 1 1593 170 155 ASP HA H 4.55 0.02 1 1594 170 155 ASP HB2 H 2.625 0.02 2 1595 170 155 ASP HB3 H 2.559 0.02 2 1596 170 155 ASP CA C 54.638 0.5 1 1597 170 155 ASP CB C 41.241 0.5 1 1598 170 155 ASP N N 120.101 0.5 1 1599 171 156 GLU H H 8.124 0.02 1 1600 171 156 GLU HA H 4.312 0.02 1 1601 171 156 GLU HB2 H 2.068 0.02 2 1602 171 156 GLU HB3 H 1.937 0.02 2 1603 171 156 GLU HG2 H 2.263 0.02 1 1604 171 156 GLU HG3 H 2.263 0.02 1 1605 171 156 GLU C C 175.388 0.5 1 1606 171 156 GLU CA C 56.396 0.5 1 1607 171 156 GLU CB C 30.314 0.5 1 1608 171 156 GLU CG C 36.129 0.5 1 1609 171 156 GLU N N 120.838 0.5 1 1610 172 157 LEU H H 7.82 0.02 1 1611 172 157 LEU HA H 4.182 0.02 1 1612 172 157 LEU HB2 H 1.574 0.02 1 1613 172 157 LEU HB3 H 1.574 0.02 1 1614 172 157 LEU HD1 H 0.895 0.02 1 1615 172 157 LEU HD2 H 0.895 0.02 1 1616 172 157 LEU HG H 1.551 0.02 1 1617 172 157 LEU CA C 56.663 0.5 1 1618 172 157 LEU CB C 43.337 0.5 1 1619 172 157 LEU CD1 C 25.082 0.5 1 1620 172 157 LEU CD2 C 25.082 0.5 1 1621 172 157 LEU CG C 27.313 0.5 1 1622 172 157 LEU N N 128.92 0.5 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 61 508 '66,513' '68,515' '69,516' '72,519' '251,1383,1525,1541' '252,253,1384,1526,1527,1542,1543' '254,255,1385,1528,1529,1544,1545' '256,257,1386,1387,1530,1531,1546,1547' '258,259,1388,1389,1532,1533,1548,1549' '261,1391,1534,1551' '262,1392,1535,1552' '263,1393,1536,1553' '264,1394,1537,1554' '265,1395,1538,1555' '509,510' '511,511,511' '512,512,512' 517 518 stop_ save_