data_16009 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignment of DnaE intein from Nostoc punctiforme ; _BMRB_accession_number 16009 _BMRB_flat_file_name bmr16009.str _Entry_type original _Submission_date 2008-10-29 _Accession_date 2008-10-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR resonance assignment of DnaE intein from Nostoc punctiforme' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heinamaki Kimmo . . 2 Djupsjobacka Janica . . 3 Oemig Jesper S. . 4 Iwai Hideo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 801 "13C chemical shifts" 611 "15N chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-20 update BMRB 'added PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2009-01-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR resonance assignment of DnaE intein from Nostoc punctiforme' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636943 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heinamaki Kimmo . . 2 Oeemig Jesper S. . 3 Djupsjobacka Janica . . 4 Iwai Hideo . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 41 _Page_last 43 _Year 2009 _Details . loop_ _Keyword intein 'protein splicing' 'protein trans-splicing' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Highly efficient protein trans-splicing by a naturally split DnaE intein from Nostoc punctiforme.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16516207 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Iwai Hideo . . 2 Zuger Sara . . 3 Jin Jennifer . . 4 Tam Pui-Hang . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full . _Journal_volume 580 _Journal_issue . _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 1853 _Page_last 1858 _Year 2006 _Details . loop_ _Keyword intein 'protein splicing' 'protein trans-splicing' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NpuDnaE intein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'single chain intein' $intein_polypeptide 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_intein_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common intein_polypeptide _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function intein 'protein splicing domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; GGALSYETEILTVEYGLLPI GKIVEKRIECTVYSVDNNGN IYTQPVAQWHDRGEQEVFEY CLEDGSLIRATKDHKFMTVD GQMLPIDEIFERELDLMRVD NLPNIKIATRKYLGKQNVYD IGVERDHNFALKNGFIASN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 GLY 3 1 ALA 4 2 LEU 5 3 SER 6 4 TYR 7 5 GLU 8 6 THR 9 7 GLU 10 8 ILE 11 9 LEU 12 10 THR 13 11 VAL 14 12 GLU 15 13 TYR 16 14 GLY 17 15 LEU 18 16 LEU 19 17 PRO 20 18 ILE 21 19 GLY 22 20 LYS 23 21 ILE 24 22 VAL 25 23 GLU 26 24 LYS 27 25 ARG 28 26 ILE 29 27 GLU 30 28 CYS 31 29 THR 32 30 VAL 33 31 TYR 34 32 SER 35 33 VAL 36 34 ASP 37 35 ASN 38 36 ASN 39 37 GLY 40 38 ASN 41 39 ILE 42 40 TYR 43 41 THR 44 42 GLN 45 43 PRO 46 44 VAL 47 45 ALA 48 46 GLN 49 47 TRP 50 48 HIS 51 49 ASP 52 50 ARG 53 51 GLY 54 52 GLU 55 53 GLN 56 54 GLU 57 55 VAL 58 56 PHE 59 57 GLU 60 58 TYR 61 59 CYS 62 60 LEU 63 61 GLU 64 62 ASP 65 63 GLY 66 64 SER 67 65 LEU 68 66 ILE 69 67 ARG 70 68 ALA 71 69 THR 72 70 LYS 73 71 ASP 74 72 HIS 75 73 LYS 76 74 PHE 77 75 MET 78 76 THR 79 77 VAL 80 78 ASP 81 79 GLY 82 80 GLN 83 81 MET 84 82 LEU 85 83 PRO 86 84 ILE 87 85 ASP 88 86 GLU 89 87 ILE 90 88 PHE 91 89 GLU 92 90 ARG 93 91 GLU 94 92 LEU 95 93 ASP 96 94 LEU 97 95 MET 98 96 ARG 99 97 VAL 100 98 ASP 101 99 ASN 102 100 LEU 103 101 PRO 104 102 ASN 105 103 ILE 106 104 LYS 107 105 ILE 108 106 ALA 109 107 THR 110 108 ARG 111 109 LYS 112 110 TYR 113 111 LEU 114 112 GLY 115 113 LYS 116 114 GLN 117 115 ASN 118 116 VAL 119 117 TYR 120 118 ASP 121 119 ILE 122 120 GLY 123 121 VAL 124 122 GLU 125 123 ARG 126 124 ASP 127 125 HIS 128 126 ASN 129 127 PHE 130 128 ALA 131 129 LEU 132 130 LYS 133 131 ASN 134 132 GLY 135 133 PHE 136 134 ILE 137 135 ALA 138 136 SER 139 137 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KEQ "Solution Structure Of Dnae Intein From Nostoc Punctiforme" 100.00 139 100.00 100.00 2.05e-97 PDB 4KL5 "Crystal Structure Of Npudnae Intein" 100.00 144 100.00 100.00 1.48e-97 PDB 4QFQ "Crystal Structure Of Natvie Npu Dnae Split Intein" 74.82 111 97.12 99.04 7.73e-68 GB ACC83218 "DNA polymerase III, alpha subunit [Nostoc punctiforme PCC 73102]" 73.38 876 99.02 99.02 5.22e-62 GB ADG44968 "A-IntN [Expression vector pEBDuet23A]" 72.66 483 100.00 100.00 1.06e-64 GB ADG44969 "H6-A-IntN [Expression vector pEBDuet28A]" 72.66 500 100.00 100.00 2.13e-64 GB AIS22787 "UmuD-T7 RNA polymerase(1-514)-NpuN [synthetic vector pCOLA-AraC-pBAD-SspC-T7_RNAP(515-884)-UmuD-T7RNAP(1-514)-NpuN]" 72.66 654 99.01 99.01 4.94e-62 GB AIS22800 "UmuD-T7 RNA polymerase(1-514)-NpuN [synthetic vector pCOLA-AraC-pBAD-UmuD-T7_RNAP(1-514)-NpuN]" 72.66 654 99.01 99.01 4.94e-62 REF WP_012411174 "DNA polymerase III subunit alpha [Nostoc punctiforme]" 73.38 876 99.02 99.02 5.22e-62 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 _Variant _Gene_mnemonic _Details $intein_polypeptide cyanobacterium 272131 Bacteria . Nostoc 'Nostoc punctiforme' 'Nostoc punctiforme' 'PCC 73102' DnaE 'intein fragments in DNA polymerase III, alpha subunit.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $intein_polypeptide 'recombinant technology' . Escherichia coli ER2566 'pRSF vector' pHYRSF53 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $intein_polypeptide 2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $intein_polypeptide 2 mM '[U-20% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 1.0.19 loop_ _Vendor _Address _Electronic_address CCPN . http://www.ccpn.ac.uk/ccpn stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Equipped with a triple resonance cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_CCCONH_16 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample_1 save_ save_HCC_17 _Saveframe_category NMR_applied_experiment _Experiment_name HCC _Sample_label $sample_1 save_ save_CBCGCDHD_18 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDHD _Sample_label $sample_1 save_ save_CBCGCDHDHE_19 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDHDHE _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details ; Data includes stereospecific assignments of diastereoscopic methyl groups in leucines and valines. When possible, HB;-atoms were stereospecifically assigned with 15N-1HB; coupling constant and HN-HB;, HA;-HB; NOEs. ; loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CO)CA' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D HNHA' '3D HCCH-COSY' '3D 1H-15N TOCSY' '3D HNHB' CCCONH HCC CBCGCDHD CBCGCDHDHE stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'single chain intein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 1 GLY HA2 H 3.836 0.004 2 2 -1 1 GLY HA3 H 4.011 0.006 2 3 -1 1 GLY C C 173.56 0.019 1 4 -1 1 GLY CA C 44.872 0.031 1 5 0 2 GLY H H 8.06 0.006 1 6 0 2 GLY HA2 H 3.368 0.005 2 7 0 2 GLY HA3 H 3.857 0.006 2 8 0 2 GLY C C 173.034 0.019 1 9 0 2 GLY CA C 45.396 0.037 1 10 0 2 GLY N N 108.102 0.033 1 11 1 3 ALA H H 9.184 0.005 1 12 1 3 ALA HA H 4.907 0.006 1 13 1 3 ALA HB H 1.435 0.007 1 14 1 3 ALA C C 173.904 0.019 1 15 1 3 ALA CA C 52.528 0.036 1 16 1 3 ALA CB C 24.086 0.063 1 17 1 3 ALA N N 122.223 0.018 1 18 2 4 LEU H H 9.85 0.005 1 19 2 4 LEU HA H 5.266 0.009 1 20 2 4 LEU HB2 H 1.961 0.016 2 21 2 4 LEU HB3 H 2.073 0.006 2 22 2 4 LEU HD1 H 0.982 0.002 1 23 2 4 LEU HD2 H 0.908 0.006 1 24 2 4 LEU HG H 1.57 0.01 1 25 2 4 LEU C C 176.251 0.017 1 26 2 4 LEU CA C 53.722 0.027 1 27 2 4 LEU CB C 45.458 0.037 1 28 2 4 LEU CD1 C 25.999 0.063 1 29 2 4 LEU CD2 C 23.206 0.047 1 30 2 4 LEU CG C 27.376 0.055 1 31 2 4 LEU N N 119.406 0.028 1 32 3 5 SER H H 7.899 0.005 1 33 3 5 SER HA H 4.652 0.007 1 34 3 5 SER HB2 H 3.745 0.006 2 35 3 5 SER HB3 H 4.335 0.004 2 36 3 5 SER C C 174.661 0.013 1 37 3 5 SER CA C 59.447 0.028 1 38 3 5 SER CB C 64.053 0.037 1 39 3 5 SER N N 114.469 0.036 1 40 4 6 TYR H H 9.556 0.006 1 41 4 6 TYR HA H 3.5 0.006 1 42 4 6 TYR HB2 H 3.38 0.003 1 43 4 6 TYR HB3 H 3.217 0.004 1 44 4 6 TYR HD1 H 7.048 0.002 3 45 4 6 TYR HD2 H 7.048 0.002 3 46 4 6 TYR HE1 H 6.557 0.002 3 47 4 6 TYR HE2 H 6.557 0.002 3 48 4 6 TYR C C 175.868 0.014 1 49 4 6 TYR CA C 62.361 0.028 1 50 4 6 TYR CB C 40.48 0.024 1 51 4 6 TYR CE1 C 117.257 0.022 3 52 4 6 TYR CE2 C 117.257 0.022 3 53 4 6 TYR N N 120.905 0.028 1 54 5 7 GLU H H 9.198 0.004 1 55 5 7 GLU HA H 4.44 0.007 1 56 5 7 GLU HB2 H 2.262 0.001 2 57 5 7 GLU HB3 H 2.312 0.009 2 58 5 7 GLU HG2 H 2.343 0 2 59 5 7 GLU HG3 H 2.455 0.003 2 60 5 7 GLU C C 176.164 0.052 1 61 5 7 GLU CA C 56.778 0.045 1 62 5 7 GLU CB C 28.293 0.055 1 63 5 7 GLU CG C 35.696 0.022 1 64 5 7 GLU N N 111.898 0.038 1 65 6 8 THR H H 8.03 0.005 1 66 6 8 THR HA H 4.064 0.006 1 67 6 8 THR HB H 4.45 0.005 1 68 6 8 THR HG2 H 1.477 0.007 1 69 6 8 THR C C 173.767 0.011 1 70 6 8 THR CA C 65.318 0.032 1 71 6 8 THR CB C 68.641 0.068 1 72 6 8 THR CG2 C 22.165 0.094 1 73 6 8 THR N N 121.393 0.036 1 74 7 9 GLU H H 9.271 0.009 1 75 7 9 GLU HA H 4.541 0.006 1 76 7 9 GLU HB2 H 2.107 0.031 1 77 7 9 GLU HB3 H 1.771 0.007 1 78 7 9 GLU HG2 H 1.774 0.004 2 79 7 9 GLU HG3 H 2.667 0.003 2 80 7 9 GLU C C 174.69 0.033 1 81 7 9 GLU CA C 56.694 0.07 1 82 7 9 GLU CB C 31.755 0.081 1 83 7 9 GLU CG C 37.469 0.042 1 84 7 9 GLU N N 130.051 0.039 1 85 8 10 ILE H H 8.913 0.006 1 86 8 10 ILE HA H 4.414 0.006 1 87 8 10 ILE HB H 1.929 0.005 1 88 8 10 ILE HD1 H 0.705 0.004 1 89 8 10 ILE HG12 H 1.207 0.003 2 90 8 10 ILE HG13 H 1.527 0.012 2 91 8 10 ILE HG2 H 0.923 0.005 1 92 8 10 ILE C C 175.671 0.013 1 93 8 10 ILE CA C 58.465 0.142 1 94 8 10 ILE CB C 39.227 0.051 1 95 8 10 ILE CD1 C 12.136 0.059 1 96 8 10 ILE CG1 C 27.266 0.047 1 97 8 10 ILE CG2 C 17.849 0.097 1 98 8 10 ILE N N 123.426 0.063 1 99 9 11 LEU H H 7.299 0.005 1 100 9 11 LEU HA H 4.256 0.005 1 101 9 11 LEU HB2 H 1.216 0.006 2 102 9 11 LEU HB3 H 1.791 0.006 2 103 9 11 LEU HD1 H 0.763 0.006 1 104 9 11 LEU HD2 H 0.401 0.004 1 105 9 11 LEU HG H 1.398 0.003 1 106 9 11 LEU C C 175.163 0.05 1 107 9 11 LEU CA C 56.157 0.107 1 108 9 11 LEU CB C 42.014 0.052 1 109 9 11 LEU CD1 C 22.98 0.044 1 110 9 11 LEU CD2 C 25.181 0.048 1 111 9 11 LEU CG C 27.011 0.04 1 112 9 11 LEU N N 125.463 0.036 1 113 10 12 THR H H 7.67 0.004 1 114 10 12 THR HA H 5.899 0.007 1 115 10 12 THR HB H 4.432 0.002 1 116 10 12 THR HG2 H 1.289 0.005 1 117 10 12 THR C C 176.176 0.038 1 118 10 12 THR CA C 59.256 0.082 1 119 10 12 THR CB C 73.375 0.074 1 120 10 12 THR CG2 C 22.37 0.064 1 121 10 12 THR N N 117.056 0.038 1 122 11 13 VAL H H 8.938 0.005 1 123 11 13 VAL HA H 3.682 0.005 1 124 11 13 VAL HB H 1.674 0.006 1 125 11 13 VAL HG1 H 0.798 0.005 1 126 11 13 VAL HG2 H 0.602 0.004 1 127 11 13 VAL C C 178.946 0.014 1 128 11 13 VAL CA C 65.773 0.075 1 129 11 13 VAL CB C 33.317 0.079 1 130 11 13 VAL CG1 C 20.972 0.051 1 131 11 13 VAL CG2 C 22.132 0.006 1 132 11 13 VAL N N 125.225 0.044 1 133 12 14 GLU H H 10.004 0.004 1 134 12 14 GLU HA H 3.686 0.005 1 135 12 14 GLU HB2 H 0.967 0.005 2 136 12 14 GLU HB3 H 1.288 0.001 2 137 12 14 GLU HG2 H 2.001 0.002 2 138 12 14 GLU HG3 H 2.427 0.002 2 139 12 14 GLU C C 178.472 0.068 1 140 12 14 GLU CA C 60.399 0.032 1 141 12 14 GLU CB C 28.036 0.079 1 142 12 14 GLU CG C 36.427 0.034 1 143 12 14 GLU N N 116.372 0.027 1 144 13 15 TYR H H 7.442 0.005 1 145 13 15 TYR HA H 4.889 0.009 1 146 13 15 TYR HB2 H 2.641 0.006 2 147 13 15 TYR HB3 H 3.283 0.007 2 148 13 15 TYR HD1 H 6.794 0.002 3 149 13 15 TYR HD2 H 6.794 0.002 3 150 13 15 TYR HE1 H 6.824 0 3 151 13 15 TYR HE2 H 6.824 0 3 152 13 15 TYR C C 175.96 0.007 1 153 13 15 TYR CA C 56.043 0.057 1 154 13 15 TYR CB C 40.361 0.038 1 155 13 15 TYR CD1 C 128.962 0 3 156 13 15 TYR CD2 C 128.962 0 3 157 13 15 TYR N N 111.694 0.055 1 158 14 16 GLY H H 7.206 0.004 1 159 14 16 GLY HA2 H 3.861 0.009 2 160 14 16 GLY HA3 H 4.248 0.004 2 161 14 16 GLY C C 176.114 0.023 1 162 14 16 GLY CA C 45.179 0.033 1 163 14 16 GLY N N 109.018 0.035 1 164 15 17 LEU H H 8.85 0.009 1 165 15 17 LEU HA H 4.775 0.004 1 166 15 17 LEU HB2 H 1.397 0.006 2 167 15 17 LEU HB3 H 1.845 0.011 2 168 15 17 LEU HD1 H 0.978 0.002 1 169 15 17 LEU HD2 H 0.728 0.003 1 170 15 17 LEU HG H 1.751 0.004 1 171 15 17 LEU C C 177.288 0.034 1 172 15 17 LEU CA C 55.573 0.046 1 173 15 17 LEU CB C 42.206 0.044 1 174 15 17 LEU CD1 C 25.834 0.07 1 175 15 17 LEU CD2 C 23.243 0.021 1 176 15 17 LEU CG C 26.792 0.029 1 177 15 17 LEU N N 127.337 0.047 1 178 16 18 LEU H H 8.751 0.005 1 179 16 18 LEU HA H 5.082 0.006 1 180 16 18 LEU HB2 H 1.268 0.007 1 181 16 18 LEU HB3 H 1.573 0.014 1 182 16 18 LEU HD1 H 0.732 0.001 1 183 16 18 LEU HD2 H 0.814 0.003 1 184 16 18 LEU HG H 1.516 0.004 1 185 16 18 LEU C C 173.987 0.016 1 186 16 18 LEU CA C 51.581 0.037 1 187 16 18 LEU CB C 47.184 0.055 1 188 16 18 LEU CD1 C 26.68 0.002 1 189 16 18 LEU CD2 C 24.371 0.059 1 190 16 18 LEU CG C 26.45 0.034 1 191 16 18 LEU N N 124.635 0.033 1 192 17 19 PRO HA H 4.509 0.01 1 193 17 19 PRO HB2 H 1.804 0.015 2 194 17 19 PRO HB3 H 2.475 0.002 2 195 17 19 PRO HD2 H 3.461 0.004 2 196 17 19 PRO HD3 H 4.05 0.01 2 197 17 19 PRO HG2 H 2.157 0.006 1 198 17 19 PRO HG3 H 2.159 0.002 1 199 17 19 PRO C C 178.189 0.009 1 200 17 19 PRO CA C 62.329 0.049 1 201 17 19 PRO CB C 32.412 0.059 1 202 17 19 PRO CD C 51.279 0.062 1 203 17 19 PRO CG C 27.693 0.061 1 204 18 20 ILE H H 9.643 0.005 1 205 18 20 ILE HA H 3.697 0.004 1 206 18 20 ILE HB H 1.784 0.007 1 207 18 20 ILE HD1 H 0.9 0.003 1 208 18 20 ILE HG12 H 1.091 0.004 2 209 18 20 ILE HG13 H 1.239 0.008 2 210 18 20 ILE HG2 H 1.03 0.007 1 211 18 20 ILE C C 175.587 0.044 1 212 18 20 ILE CA C 64.781 0.064 1 213 18 20 ILE CB C 37.755 0.075 1 214 18 20 ILE CD1 C 15.445 0.116 1 215 18 20 ILE CG1 C 29.496 0.058 1 216 18 20 ILE CG2 C 17.899 0.14 1 217 18 20 ILE N N 128.252 0.028 1 218 19 21 GLY H H 8.839 0.005 1 219 19 21 GLY HA2 H 1.386 0.009 2 220 19 21 GLY HA3 H 1.683 0.006 2 221 19 21 GLY C C 174.669 0.017 1 222 19 21 GLY CA C 45.116 0.044 1 223 19 21 GLY N N 109.813 0.039 1 224 20 22 LYS H H 6.102 0.003 1 225 20 22 LYS HA H 3.993 0.005 1 226 20 22 LYS HB2 H 1.665 0.004 2 227 20 22 LYS HB3 H 1.754 0.012 2 228 20 22 LYS HD2 H 1.601 0.006 1 229 20 22 LYS HD3 H 1.601 0.006 1 230 20 22 LYS HG2 H 1.276 0.001 2 231 20 22 LYS HG3 H 1.386 0.007 2 232 20 22 LYS C C 177.978 0.007 1 233 20 22 LYS CA C 58.535 0.033 1 234 20 22 LYS CB C 33.128 0.032 1 235 20 22 LYS CD C 29.499 0.001 1 236 20 22 LYS CE C 41.829 0.007 1 237 20 22 LYS CG C 25.006 0.022 1 238 20 22 LYS N N 118.832 0.021 1 239 21 23 ILE H H 7.311 0.007 1 240 21 23 ILE HA H 3.336 0.005 1 241 21 23 ILE HB H 1.922 0.004 1 242 21 23 ILE HD1 H 0.689 0.006 1 243 21 23 ILE HG12 H 0.767 0.004 2 244 21 23 ILE HG13 H 1.607 0.002 2 245 21 23 ILE HG2 H 0.998 0.002 1 246 21 23 ILE C C 178.021 0.011 1 247 21 23 ILE CA C 65.588 0.041 1 248 21 23 ILE CB C 38.416 0.063 1 249 21 23 ILE CD1 C 13.756 0.057 1 250 21 23 ILE CG1 C 29.136 0.014 1 251 21 23 ILE CG2 C 16.643 0.086 1 252 21 23 ILE N N 117.06 0.052 1 253 22 24 VAL H H 8.239 0.005 1 254 22 24 VAL HA H 3.956 0.004 1 255 22 24 VAL HB H 1.957 0.012 1 256 22 24 VAL HG1 H 1.056 0.007 1 257 22 24 VAL HG2 H 1.237 0.009 1 258 22 24 VAL C C 178.647 0.017 1 259 22 24 VAL CA C 67.601 0.023 1 260 22 24 VAL CB C 31.69 0.105 1 261 22 24 VAL CG1 C 21.003 0.003 1 262 22 24 VAL CG2 C 24.341 0.087 1 263 22 24 VAL N N 115.395 0.035 1 264 23 25 GLU H H 8.735 0.004 1 265 23 25 GLU HA H 4.029 0.007 1 266 23 25 GLU HB2 H 1.974 0.008 2 267 23 25 GLU HB3 H 2.242 0.008 2 268 23 25 GLU HG2 H 2.4 0.003 2 269 23 25 GLU HG3 H 2.633 0.005 2 270 23 25 GLU C C 178.779 0.046 1 271 23 25 GLU CA C 60.173 0.047 1 272 23 25 GLU CB C 29.662 0.097 1 273 23 25 GLU CG C 37.371 0.012 1 274 23 25 GLU N N 120.219 0.045 1 275 24 26 LYS H H 7.659 0.006 1 276 24 26 LYS HA H 4.27 0.006 1 277 24 26 LYS HB2 H 1.645 0.008 1 278 24 26 LYS HB3 H 1.832 0.009 1 279 24 26 LYS HD2 H 1.536 0.001 1 280 24 26 LYS HD3 H 1.536 0.001 1 281 24 26 LYS HG2 H 1.35 0.005 2 282 24 26 LYS HG3 H 1.449 0.009 2 283 24 26 LYS C C 174.63 0.001 1 284 24 26 LYS CA C 54.512 0.058 1 285 24 26 LYS CB C 31.422 0.039 1 286 24 26 LYS CD C 28.292 0.045 1 287 24 26 LYS CE C 42.021 0.014 1 288 24 26 LYS CG C 25.105 0.029 1 289 24 26 LYS N N 113.38 0.035 1 290 25 27 ARG H H 7.457 0.005 1 291 25 27 ARG HA H 2.593 0.007 1 292 25 27 ARG HB2 H 0.829 0.007 2 293 25 27 ARG HB3 H 1.09 0.007 2 294 25 27 ARG HD2 H 2.753 0.003 1 295 25 27 ARG HD3 H 2.757 0.003 1 296 25 27 ARG HG2 H 0.483 0.006 2 297 25 27 ARG HG3 H 0.688 0.009 2 298 25 27 ARG C C 174.468 0.028 1 299 25 27 ARG CA C 55.78 0.031 1 300 25 27 ARG CB C 27.512 0.036 1 301 25 27 ARG CD C 43.226 0.03 1 302 25 27 ARG CG C 27.745 0.027 1 303 25 27 ARG N N 124.358 0.039 1 304 25 27 ARG NE N 85.313 0.011 1 305 26 28 ILE H H 8.452 0.005 1 306 26 28 ILE HA H 3.528 0.004 1 307 26 28 ILE HB H 1.67 0.008 1 308 26 28 ILE HD1 H 0.483 0.003 1 309 26 28 ILE HG12 H 0.845 0.004 2 310 26 28 ILE HG13 H 1.521 0.003 2 311 26 28 ILE HG2 H 0.684 0.005 1 312 26 28 ILE C C 176.913 0.036 1 313 26 28 ILE CA C 63.287 0.039 1 314 26 28 ILE CB C 38.877 0.052 1 315 26 28 ILE CD1 C 12.856 0.06 1 316 26 28 ILE CG1 C 28.464 0.056 1 317 26 28 ILE CG2 C 16.985 0.093 1 318 26 28 ILE N N 118.167 0.044 1 319 27 29 GLU H H 8.5 0.005 1 320 27 29 GLU HA H 4.956 0.013 1 321 27 29 GLU HB2 H 2.003 0.014 2 322 27 29 GLU HB3 H 2.121 0.006 2 323 27 29 GLU HG2 H 2.448 0.003 1 324 27 29 GLU HG3 H 2.448 0.003 1 325 27 29 GLU C C 175.456 0.044 1 326 27 29 GLU CA C 56.174 0.034 1 327 27 29 GLU CB C 28.725 0.094 1 328 27 29 GLU CG C 36.156 0.012 1 329 27 29 GLU N N 129.247 0.035 1 330 28 30 CYS H H 8.26 0.006 1 331 28 30 CYS HA H 4.889 0.005 1 332 28 30 CYS HB2 H 2.877 0.006 2 333 28 30 CYS HB3 H 3.495 0.005 2 334 28 30 CYS C C 171.375 0.005 1 335 28 30 CYS CA C 55.951 0.043 1 336 28 30 CYS CB C 30.074 0.047 1 337 28 30 CYS N N 119.145 0.041 1 338 29 31 THR H H 10.719 0.004 1 339 29 31 THR HA H 4.632 0.01 1 340 29 31 THR HB H 3.901 0.008 1 341 29 31 THR HG2 H 1.007 0.005 1 342 29 31 THR C C 173.948 0.011 1 343 29 31 THR CA C 62.861 0.063 1 344 29 31 THR CB C 68.317 0.059 1 345 29 31 THR CG2 C 22.923 0.091 1 346 29 31 THR N N 121.554 0.029 1 347 30 32 VAL H H 8.693 0.005 1 348 30 32 VAL HA H 5.021 0.005 1 349 30 32 VAL HB H 2.99 0.006 1 350 30 32 VAL HG1 H 0.648 0.003 1 351 30 32 VAL HG2 H 0.661 0.001 1 352 30 32 VAL C C 173.551 0.022 1 353 30 32 VAL CA C 58.972 0.046 1 354 30 32 VAL CB C 33.151 0.049 1 355 30 32 VAL CG1 C 21.986 0.044 1 356 30 32 VAL CG2 C 17.657 0.047 1 357 30 32 VAL N N 119.418 0.068 1 358 31 33 TYR H H 8.944 0.005 1 359 31 33 TYR HA H 4.92 0.012 1 360 31 33 TYR HB2 H 2.494 0.003 2 361 31 33 TYR HB3 H 2.933 0.007 2 362 31 33 TYR HD1 H 6.898 0.002 3 363 31 33 TYR HD2 H 6.898 0.002 3 364 31 33 TYR HE1 H 6.372 0.002 3 365 31 33 TYR HE2 H 6.372 0.002 3 366 31 33 TYR C C 174.84 0.019 1 367 31 33 TYR CA C 57.383 0.09 1 368 31 33 TYR CB C 40.189 0.032 1 369 31 33 TYR CD1 C 133.308 0.01 3 370 31 33 TYR CD2 C 133.308 0.01 3 371 31 33 TYR CE1 C 117.965 0.003 3 372 31 33 TYR CE2 C 117.965 0.003 3 373 31 33 TYR N N 117.457 0.032 1 374 32 34 SER H H 8.679 0.004 1 375 32 34 SER HA H 4.723 0.014 1 376 32 34 SER HB2 H 1.994 0.011 2 377 32 34 SER HB3 H 3.469 0.006 2 378 32 34 SER C C 170.764 0.006 1 379 32 34 SER CA C 56.613 0.043 1 380 32 34 SER CB C 66.664 0.019 1 381 32 34 SER N N 116.362 0.03 1 382 33 35 VAL H H 9.344 0.007 1 383 33 35 VAL HA H 5.081 0.005 1 384 33 35 VAL HB H 1.652 0.006 1 385 33 35 VAL HG1 H 0.804 0.002 1 386 33 35 VAL HG2 H 0.758 0.006 1 387 33 35 VAL C C 176.683 0.039 1 388 33 35 VAL CA C 59.304 0.034 1 389 33 35 VAL CB C 35.022 0.037 1 390 33 35 VAL CG1 C 21.196 0.005 1 391 33 35 VAL CG2 C 20.609 0.009 1 392 33 35 VAL N N 117.878 0.024 1 393 34 36 ASP H H 8.635 0.004 1 394 34 36 ASP HA H 4.871 0.012 1 395 34 36 ASP HB2 H 2.76 0.003 2 396 34 36 ASP HB3 H 3.413 0.006 2 397 34 36 ASP C C 178.171 0.03 1 398 34 36 ASP CA C 52.111 0.056 1 399 34 36 ASP CB C 41.734 0.037 1 400 34 36 ASP N N 124.153 0.042 1 401 35 37 ASN H H 8.746 0.007 1 402 35 37 ASN HA H 4.412 0.005 1 403 35 37 ASN HB2 H 2.824 0.009 2 404 35 37 ASN HB3 H 2.857 0.002 2 405 35 37 ASN HD21 H 7.513 0.018 1 406 35 37 ASN HD22 H 6.755 0.016 1 407 35 37 ASN C C 175.784 0.009 1 408 35 37 ASN CA C 55.26 0.034 1 409 35 37 ASN CB C 37.934 0.03 1 410 35 37 ASN CG C 176.763 0.002 1 411 35 37 ASN N N 115.359 0.033 1 412 35 37 ASN ND2 N 111.68 0.115 1 413 36 38 ASN H H 8.346 0.005 1 414 36 38 ASN HA H 4.908 0.009 1 415 36 38 ASN HB2 H 2.638 0.009 2 416 36 38 ASN HB3 H 2.955 0.007 2 417 36 38 ASN HD21 H 7.662 0.008 1 418 36 38 ASN HD22 H 6.817 0.02 1 419 36 38 ASN C C 175.193 0.01 1 420 36 38 ASN CA C 52.801 0.069 1 421 36 38 ASN CB C 40.094 0.031 1 422 36 38 ASN CG C 177.46 0.024 1 423 36 38 ASN N N 117.095 0.059 1 424 36 38 ASN ND2 N 113.723 0.187 1 425 37 39 GLY H H 8.108 0.009 1 426 37 39 GLY HA2 H 3.443 0.01 2 427 37 39 GLY HA3 H 4.159 0.007 2 428 37 39 GLY C C 173.975 0.004 1 429 37 39 GLY CA C 45.55 0.037 1 430 37 39 GLY N N 108.451 0.026 1 431 38 40 ASN H H 8.548 0.01 1 432 38 40 ASN HA H 4.763 0.005 1 433 38 40 ASN HB2 H 2.662 0.013 2 434 38 40 ASN HB3 H 2.967 0.005 2 435 38 40 ASN HD21 H 8.361 0.014 1 436 38 40 ASN HD22 H 7.127 0.01 1 437 38 40 ASN C C 174.193 0.035 1 438 38 40 ASN CA C 53.236 0.06 1 439 38 40 ASN CB C 39.23 0.028 1 440 38 40 ASN CG C 177.219 0.006 1 441 38 40 ASN N N 120.176 0.096 1 442 38 40 ASN ND2 N 117.84 0.114 1 443 39 41 ILE H H 8.449 0.007 1 444 39 41 ILE HA H 5.207 0.006 1 445 39 41 ILE HB H 1.802 0.005 1 446 39 41 ILE HD1 H 0.82 0.002 1 447 39 41 ILE HG12 H 1.204 0.008 2 448 39 41 ILE HG13 H 1.669 0.004 2 449 39 41 ILE HG2 H 1.018 0.004 1 450 39 41 ILE C C 176.296 0.011 1 451 39 41 ILE CA C 59.769 0.072 1 452 39 41 ILE CB C 38.945 0.057 1 453 39 41 ILE CD1 C 13.268 0.068 1 454 39 41 ILE CG1 C 28.444 0.057 1 455 39 41 ILE CG2 C 17.952 0.061 1 456 39 41 ILE N N 123.546 0.083 1 457 40 42 TYR H H 9.35 0.007 1 458 40 42 TYR HA H 5.04 0.011 1 459 40 42 TYR HB2 H 2.945 0.007 2 460 40 42 TYR HB3 H 3.122 0.008 2 461 40 42 TYR HD1 H 6.975 0.002 3 462 40 42 TYR HD2 H 6.975 0.002 3 463 40 42 TYR HE1 H 6.326 0.003 3 464 40 42 TYR HE2 H 6.326 0.003 3 465 40 42 TYR C C 172.021 0.01 1 466 40 42 TYR CA C 55.764 0.049 1 467 40 42 TYR CB C 40.016 0.04 1 468 40 42 TYR CD1 C 134.12 0.024 3 469 40 42 TYR CD2 C 134.12 0.024 3 470 40 42 TYR CE1 C 117.686 0 3 471 40 42 TYR CE2 C 117.686 0 3 472 40 42 TYR N N 127.535 0.037 1 473 41 43 THR H H 7.864 0.005 1 474 41 43 THR HA H 5.479 0.005 1 475 41 43 THR HB H 3.795 0.005 1 476 41 43 THR HG2 H 0.343 0.004 1 477 41 43 THR C C 174.891 0.024 1 478 41 43 THR CA C 58.003 0.061 1 479 41 43 THR CB C 70.818 0.104 1 480 41 43 THR CG2 C 21.82 0.066 1 481 41 43 THR N N 107.093 0.025 1 482 42 44 GLN H H 8.707 0.008 1 483 42 44 GLN HA H 5.121 0.006 1 484 42 44 GLN HB2 H 2.156 0.009 2 485 42 44 GLN HB3 H 2.26 0.01 2 486 42 44 GLN HG2 H 1.917 0 2 487 42 44 GLN HG3 H 2.086 0.01 2 488 42 44 GLN C C 171.261 0 1 489 42 44 GLN CA C 53.838 0.046 1 490 42 44 GLN CB C 29.822 0.027 1 491 42 44 GLN CG C 32.079 0.027 1 492 42 44 GLN N N 116.938 0.035 1 493 43 45 PRO HA H 4.938 0.009 1 494 43 45 PRO HB2 H 1.796 0.004 2 495 43 45 PRO HB3 H 2.361 0.007 2 496 43 45 PRO HG2 H 2.056 0.003 1 497 43 45 PRO HG3 H 2.057 0.001 1 498 43 45 PRO C C 177.378 0.004 1 499 43 45 PRO CA C 62.417 0.041 1 500 43 45 PRO CB C 32.485 0.044 1 501 43 45 PRO CD C 50.907 0.021 1 502 43 45 PRO CG C 27.452 0.061 1 503 44 46 VAL H H 8.41 0.007 1 504 44 46 VAL HA H 3.342 0.007 1 505 44 46 VAL HB H 1.727 0.008 1 506 44 46 VAL HG1 H -0.247 0.004 1 507 44 46 VAL HG2 H 0.734 0.006 1 508 44 46 VAL C C 175.094 0.055 1 509 44 46 VAL CA C 65.825 0.069 1 510 44 46 VAL CB C 31.658 0.079 1 511 44 46 VAL CG1 C 20.932 0.077 1 512 44 46 VAL CG2 C 25.779 0.086 1 513 44 46 VAL N N 121.413 0.047 1 514 45 47 ALA H H 8.429 0.007 1 515 45 47 ALA HA H 4.29 0.019 1 516 45 47 ALA HB H 1.204 0.015 1 517 45 47 ALA C C 176.093 0.057 1 518 45 47 ALA CA C 51.684 0.07 1 519 45 47 ALA CB C 22.097 0.103 1 520 45 47 ALA N N 128.124 0.025 1 521 46 48 GLN H H 6.972 0.006 1 522 46 48 GLN HA H 4.249 0.012 1 523 46 48 GLN HB2 H 1.128 0.004 2 524 46 48 GLN HB3 H 1.345 0.009 2 525 46 48 GLN HE21 H 7.529 0.008 1 526 46 48 GLN HE22 H 6.776 0.011 1 527 46 48 GLN HG2 H 2.026 0.008 2 528 46 48 GLN HG3 H 2.238 0.008 2 529 46 48 GLN C C 172.784 0.02 1 530 46 48 GLN CA C 54.722 0.036 1 531 46 48 GLN CB C 33.817 0.034 1 532 46 48 GLN CD C 179.961 0.009 1 533 46 48 GLN CG C 33.561 0.041 1 534 46 48 GLN N N 114.242 0.03 1 535 46 48 GLN NE2 N 112.165 0.233 1 536 47 49 TRP H H 8.622 0.009 1 537 47 49 TRP HA H 4.359 0.009 1 538 47 49 TRP HB2 H 3.012 0.006 2 539 47 49 TRP HB3 H 3.309 0.014 2 540 47 49 TRP HD1 H 7.005 0.002 1 541 47 49 TRP HE1 H 9.483 0.005 1 542 47 49 TRP HE3 H 7.498 0.002 1 543 47 49 TRP HH2 H 7.024 0.002 1 544 47 49 TRP HZ3 H 6.87 0.001 1 545 47 49 TRP C C 174.136 0.012 1 546 47 49 TRP CA C 58.6 0.033 1 547 47 49 TRP CB C 31.56 0.084 1 548 47 49 TRP CD1 C 125.612 0.023 1 549 47 49 TRP CE3 C 120.297 0.016 1 550 47 49 TRP CH2 C 124.326 0.032 1 551 47 49 TRP CZ3 C 121.86 0.01 1 552 47 49 TRP N N 123.692 0.067 1 553 47 49 TRP NE1 N 127.629 0.024 1 554 48 50 HIS H H 8.431 0.01 1 555 48 50 HIS HA H 5.093 0.006 1 556 48 50 HIS HB2 H 2.569 0.007 2 557 48 50 HIS HB3 H 2.891 0.016 2 558 48 50 HIS HD2 H 6.248 0.006 1 559 48 50 HIS HE1 H 8.511 0.003 1 560 48 50 HIS C C 174.009 0.024 1 561 48 50 HIS CA C 55.076 0.062 1 562 48 50 HIS CB C 32.14 0.053 1 563 48 50 HIS CD2 C 118.634 0.007 1 564 48 50 HIS CE1 C 136.529 0.012 1 565 48 50 HIS N N 120.057 0.124 1 566 49 51 ASP H H 9.127 0.009 1 567 49 51 ASP HA H 4.745 0.005 1 568 49 51 ASP HB2 H 2.544 0.006 2 569 49 51 ASP HB3 H 3.087 0.012 2 570 49 51 ASP C C 177.467 0.017 1 571 49 51 ASP CA C 53.747 0.039 1 572 49 51 ASP CB C 40.616 0.04 1 573 49 51 ASP N N 127.583 0.039 1 574 50 52 ARG H H 8.068 0.006 1 575 50 52 ARG HA H 4.325 0.007 1 576 50 52 ARG HB2 H 1.264 0.01 2 577 50 52 ARG HB3 H 1.762 0.011 2 578 50 52 ARG HD2 H 2.882 0.007 2 579 50 52 ARG HD3 H 3.157 0.002 2 580 50 52 ARG HG2 H 1.447 0.004 1 581 50 52 ARG HG3 H 1.447 0.004 1 582 50 52 ARG C C 175.813 0.038 1 583 50 52 ARG CA C 54.658 0.033 1 584 50 52 ARG CB C 29.911 0.048 1 585 50 52 ARG CD C 43.034 0.042 1 586 50 52 ARG CG C 26.818 0.063 1 587 50 52 ARG N N 123.878 0.036 1 588 51 53 GLY H H 8.472 0.005 1 589 51 53 GLY HA2 H 3.8 0.002 2 590 51 53 GLY HA3 H 3.89 0.019 2 591 51 53 GLY C C 171.802 0.017 1 592 51 53 GLY CA C 45.059 0.04 1 593 51 53 GLY N N 110.13 0.042 1 594 52 54 GLU H H 8.191 0.007 1 595 52 54 GLU HA H 4.541 0.004 1 596 52 54 GLU HB2 H 1.693 0.004 2 597 52 54 GLU HB3 H 1.835 0.002 2 598 52 54 GLU HG2 H 1.768 0.002 2 599 52 54 GLU HG3 H 2.029 0.007 2 600 52 54 GLU C C 176.802 0.012 1 601 52 54 GLU CA C 55.646 0.037 1 602 52 54 GLU CB C 30.588 0.096 1 603 52 54 GLU CG C 37.305 0.046 1 604 52 54 GLU N N 119.067 0.021 1 605 53 55 GLN H H 8.601 0.007 1 606 53 55 GLN HA H 4.751 0.007 1 607 53 55 GLN HB2 H 1.437 0.007 2 608 53 55 GLN HB3 H 2.416 0.005 2 609 53 55 GLN HE21 H 7.184 0.012 1 610 53 55 GLN HE22 H 7.066 0.011 1 611 53 55 GLN HG2 H 2.069 0.001 2 612 53 55 GLN HG3 H 2.279 0.008 2 613 53 55 GLN C C 174.228 0.011 1 614 53 55 GLN CA C 53.876 0.034 1 615 53 55 GLN CB C 34.286 0.062 1 616 53 55 GLN CG C 33.94 0.044 1 617 53 55 GLN N N 122.865 0.057 1 618 53 55 GLN NE2 N 111.167 0.098 1 619 54 56 GLU H H 8.754 0.005 1 620 54 56 GLU HA H 4.094 0.017 1 621 54 56 GLU HB2 H 1.968 0.004 2 622 54 56 GLU HB3 H 2.254 0.008 2 623 54 56 GLU HG2 H 2.367 0.003 2 624 54 56 GLU HG3 H 2.471 0.002 2 625 54 56 GLU C C 175.499 0.008 1 626 54 56 GLU CA C 57.722 0.033 1 627 54 56 GLU CB C 30.611 0.08 1 628 54 56 GLU CG C 36.806 0.068 1 629 54 56 GLU N N 119.352 0.024 1 630 55 57 VAL H H 8.38 0.005 1 631 55 57 VAL HA H 4.086 0.006 1 632 55 57 VAL HB H 1.651 0.008 1 633 55 57 VAL HG1 H 0.705 0.009 1 634 55 57 VAL HG2 H 0.738 0.001 1 635 55 57 VAL C C 173.242 0.01 1 636 55 57 VAL CA C 62.204 0.021 1 637 55 57 VAL CB C 33.955 0.06 1 638 55 57 VAL CG1 C 22.963 0.041 1 639 55 57 VAL CG2 C 24.579 0.066 1 640 55 57 VAL N N 124.588 0.068 1 641 56 58 PHE H H 8.659 0.005 1 642 56 58 PHE HA H 4.701 0.009 1 643 56 58 PHE HB2 H 2.013 0.006 2 644 56 58 PHE HB3 H 2.905 0.006 2 645 56 58 PHE HD1 H 7.063 0.003 3 646 56 58 PHE HD2 H 7.063 0.003 3 647 56 58 PHE HE1 H 7.415 0.003 3 648 56 58 PHE HE2 H 7.415 0.003 3 649 56 58 PHE C C 172.232 0.029 1 650 56 58 PHE CA C 56.267 0.051 1 651 56 58 PHE CB C 42.709 0.037 1 652 56 58 PHE CD1 C 131.684 0.107 3 653 56 58 PHE CD2 C 131.684 0.107 3 654 56 58 PHE CE1 C 131.361 0 3 655 56 58 PHE CE2 C 131.361 0 3 656 56 58 PHE N N 125.209 0.053 1 657 57 59 GLU H H 9.323 0.004 1 658 57 59 GLU HA H 4.79 0.006 1 659 57 59 GLU HB2 H 1.787 0.012 2 660 57 59 GLU HB3 H 1.955 0.017 2 661 57 59 GLU HG2 H 1.77 0.005 1 662 57 59 GLU HG3 H 1.769 0.004 1 663 57 59 GLU C C 174.383 0.005 1 664 57 59 GLU CA C 54.777 0.039 1 665 57 59 GLU CB C 33.352 0.04 1 666 57 59 GLU CG C 39.163 0.012 1 667 57 59 GLU N N 120.88 0.026 1 668 58 60 TYR H H 9.778 0.006 1 669 58 60 TYR HA H 4.813 0.01 1 670 58 60 TYR HB2 H 2.581 0.005 2 671 58 60 TYR HB3 H 2.784 0.005 2 672 58 60 TYR C C 173.864 0.06 1 673 58 60 TYR CA C 57.228 0.089 1 674 58 60 TYR CB C 37.633 0.034 1 675 58 60 TYR N N 131.519 0.069 1 676 59 61 CYS H H 8.616 0.006 1 677 59 61 CYS HA H 5.147 0.01 1 678 59 61 CYS HB2 H 2.576 0.004 2 679 59 61 CYS HB3 H 3.114 0.005 2 680 59 61 CYS C C 174.699 0.007 1 681 59 61 CYS CA C 57.151 0.057 1 682 59 61 CYS CB C 27.293 0.058 1 683 59 61 CYS N N 124.097 0.03 1 684 60 62 LEU H H 9.407 0.008 1 685 60 62 LEU HA H 4.91 0.004 1 686 60 62 LEU HB2 H 1.801 0.009 2 687 60 62 LEU HB3 H 2.189 0.006 2 688 60 62 LEU HD1 H 0.565 0.001 1 689 60 62 LEU HD2 H 0.545 0.009 1 690 60 62 LEU HG H 1.585 0.003 1 691 60 62 LEU C C 179.761 0.011 1 692 60 62 LEU CA C 56.066 0.045 1 693 60 62 LEU CB C 42.241 0.026 1 694 60 62 LEU CD1 C 25.051 0.018 1 695 60 62 LEU CD2 C 26.204 0.047 1 696 60 62 LEU CG C 30.322 0.014 1 697 60 62 LEU N N 130.268 0.041 1 698 61 63 GLU H H 8.529 0.005 1 699 61 63 GLU HA H 4.058 0.005 1 700 61 63 GLU HB2 H 2.141 0.002 2 701 61 63 GLU HB3 H 2.195 0.008 2 702 61 63 GLU HG2 H 2.343 0.005 2 703 61 63 GLU HG3 H 2.504 0.004 2 704 61 63 GLU C C 175.54 0.005 1 705 61 63 GLU CA C 59.667 0.029 1 706 61 63 GLU CB C 31.029 0.116 1 707 61 63 GLU CG C 37.546 0.077 1 708 61 63 GLU N N 118.173 0.034 1 709 62 64 ASP H H 7.483 0.009 1 710 62 64 ASP HA H 4.683 0.01 1 711 62 64 ASP HB2 H 2.569 0.007 2 712 62 64 ASP HB3 H 3.109 0.008 2 713 62 64 ASP C C 177.186 0.015 1 714 62 64 ASP CA C 53.301 0.035 1 715 62 64 ASP CB C 40.691 0.039 1 716 62 64 ASP N N 114.528 0.059 1 717 63 65 GLY H H 8.153 0.004 1 718 63 65 GLY HA2 H 3.53 0.006 2 719 63 65 GLY HA3 H 4.309 0.006 2 720 63 65 GLY C C 174.586 0.009 1 721 63 65 GLY CA C 45.115 0.039 1 722 63 65 GLY N N 109.075 0.025 1 723 64 66 SER H H 8.309 0.007 1 724 64 66 SER HA H 4.324 0.007 1 725 64 66 SER HB2 H 3.994 0.004 2 726 64 66 SER HB3 H 4.126 0.007 2 727 64 66 SER C C 172.105 0.006 1 728 64 66 SER CA C 60.133 0.028 1 729 64 66 SER CB C 63.691 0.028 1 730 64 66 SER N N 118.383 0.028 1 731 65 67 LEU H H 8.231 0.006 1 732 65 67 LEU HA H 5.443 0.005 1 733 65 67 LEU HB2 H 1.177 0.009 2 734 65 67 LEU HB3 H 1.688 0.009 2 735 65 67 LEU HD1 H 0.809 0.005 1 736 65 67 LEU HD2 H 0.786 0.008 1 737 65 67 LEU HG H 1.297 0.002 1 738 65 67 LEU C C 177.575 0.025 1 739 65 67 LEU CA C 54.04 0.094 1 740 65 67 LEU CB C 46.189 0.056 1 741 65 67 LEU CD1 C 25.587 0.034 1 742 65 67 LEU CD2 C 24.374 0.007 1 743 65 67 LEU N N 118.475 0.049 1 744 66 68 ILE H H 8.897 0.006 1 745 66 68 ILE HA H 4.115 0.009 1 746 66 68 ILE HB H 1.252 0.007 1 747 66 68 ILE HD1 H -0.311 0.005 1 748 66 68 ILE HG12 H 0.65 0.008 2 749 66 68 ILE HG13 H 1.085 0.003 2 750 66 68 ILE HG2 H 0.584 0.01 1 751 66 68 ILE C C 174.562 0.006 1 752 66 68 ILE CA C 61.598 0.035 1 753 66 68 ILE CB C 42.28 0.04 1 754 66 68 ILE CD1 C 13.18 0.047 1 755 66 68 ILE CG1 C 27.151 0.05 1 756 66 68 ILE CG2 C 17.681 0.067 1 757 66 68 ILE N N 122.282 0.043 1 758 67 69 ARG H H 9.515 0.007 1 759 67 69 ARG HA H 5.678 0.008 1 760 67 69 ARG HB2 H 1.382 0.009 2 761 67 69 ARG HB3 H 2.175 0.009 2 762 67 69 ARG HD2 H 2.959 0.005 2 763 67 69 ARG HD3 H 3.375 0.002 2 764 67 69 ARG HE H 8.136 0 1 765 67 69 ARG HG2 H 1.344 0.002 2 766 67 69 ARG HG3 H 1.603 0.005 2 767 67 69 ARG C C 173.908 0.021 1 768 67 69 ARG CA C 55.183 0.043 1 769 67 69 ARG CB C 29.558 0.05 1 770 67 69 ARG CD C 43.872 0.058 1 771 67 69 ARG CG C 28.691 0.018 1 772 67 69 ARG N N 129.605 0.032 1 773 67 69 ARG NE N 86.19 0.004 1 774 68 70 ALA H H 9.004 0.007 1 775 68 70 ALA HA H 5.314 0.005 1 776 68 70 ALA HB H 1.754 0.005 1 777 68 70 ALA C C 177.127 0.022 1 778 68 70 ALA CA C 50.528 0.026 1 779 68 70 ALA CB C 25.231 0.051 1 780 68 70 ALA N N 124.452 0.046 1 781 69 71 THR H H 8.559 0.005 1 782 69 71 THR HA H 5.176 0.007 1 783 69 71 THR HB H 4.994 0.006 1 784 69 71 THR HG2 H 1.364 0.004 1 785 69 71 THR C C 175.711 0.051 1 786 69 71 THR CA C 62.15 0.026 1 787 69 71 THR CB C 70.012 0.045 1 788 69 71 THR CG2 C 22.574 0.057 1 789 69 71 THR N N 110.6 0.027 1 790 70 72 LYS H H 9.015 0.005 1 791 70 72 LYS HA H 4.292 0.016 1 792 70 72 LYS HB2 H 1.519 0.008 2 793 70 72 LYS HB3 H 1.656 0.015 2 794 70 72 LYS HD2 H 1.25 0.002 2 795 70 72 LYS HD3 H 1.373 0.005 2 796 70 72 LYS HE2 H 2.251 0.005 2 797 70 72 LYS HE3 H 2.484 0.003 2 798 70 72 LYS HG2 H 1.178 0.001 2 799 70 72 LYS HG3 H 1.303 0.003 2 800 70 72 LYS C C 176.631 0.032 1 801 70 72 LYS CA C 59.198 0.04 1 802 70 72 LYS CB C 33.782 0.039 1 803 70 72 LYS CD C 29.837 0.032 1 804 70 72 LYS CE C 41.35 0.029 1 805 70 72 LYS CG C 24.795 0.017 1 806 70 72 LYS N N 118.694 0.029 1 807 71 73 ASP H H 8.787 0.007 1 808 71 73 ASP HA H 4.542 0.007 1 809 71 73 ASP HB2 H 2.612 0.004 2 810 71 73 ASP HB3 H 2.86 0.009 2 811 71 73 ASP C C 177.051 0.036 1 812 71 73 ASP CA C 52.532 0.067 1 813 71 73 ASP CB C 40.202 0.029 1 814 71 73 ASP N N 110.084 0.035 1 815 72 74 HIS H H 7.905 0.005 1 816 72 74 HIS HA H 4.301 0.008 1 817 72 74 HIS HB2 H 3.235 0.008 2 818 72 74 HIS HB3 H 3.547 0.005 2 819 72 74 HIS HD2 H 6.723 0.003 1 820 72 74 HIS HE1 H 7.962 0.003 1 821 72 74 HIS C C 176.08 0.022 1 822 72 74 HIS CA C 58.077 0.031 1 823 72 74 HIS CB C 28.496 0.074 1 824 72 74 HIS CD2 C 121.288 0.014 1 825 72 74 HIS CE1 C 137.532 0.003 1 826 72 74 HIS N N 120.321 0.031 1 827 73 75 LYS H H 9.426 0.011 1 828 73 75 LYS HA H 4.941 0.003 1 829 73 75 LYS HB2 H 1.096 0.005 2 830 73 75 LYS HB3 H 1.717 0.012 2 831 73 75 LYS HE2 H 2.912 0.002 1 832 73 75 LYS HE3 H 2.912 0.002 1 833 73 75 LYS HG2 H 1.574 0.002 1 834 73 75 LYS HG3 H 1.574 0.002 1 835 73 75 LYS C C 178.158 0.03 1 836 73 75 LYS CA C 57.167 0.047 1 837 73 75 LYS CB C 34.077 0.048 1 838 73 75 LYS CD C 29.493 0.022 1 839 73 75 LYS CE C 42.282 0.066 1 840 73 75 LYS CG C 26.212 0.02 1 841 73 75 LYS N N 129.62 0.058 1 842 74 76 PHE H H 9.065 0.006 1 843 74 76 PHE HA H 5.05 0.008 1 844 74 76 PHE HB2 H 2.585 0.008 2 845 74 76 PHE HB3 H 2.878 0.003 2 846 74 76 PHE HD1 H 7.228 0.001 3 847 74 76 PHE HD2 H 7.228 0.001 3 848 74 76 PHE HE1 H 6.816 0 3 849 74 76 PHE HE2 H 6.816 0 3 850 74 76 PHE C C 173.66 0.023 1 851 74 76 PHE CA C 56.832 0.057 1 852 74 76 PHE CB C 45.691 0.067 1 853 74 76 PHE CD1 C 133.045 0.011 3 854 74 76 PHE CD2 C 133.045 0.011 3 855 74 76 PHE N N 122.901 0.056 1 856 75 77 MET H H 8.344 0.005 1 857 75 77 MET HA H 5.35 0.006 1 858 75 77 MET HB2 H 1.675 0.006 2 859 75 77 MET HB3 H 2.126 0.013 2 860 75 77 MET HE H 1.943 0.001 1 861 75 77 MET HG2 H 2.371 0.003 2 862 75 77 MET HG3 H 2.855 0.003 2 863 75 77 MET C C 177.812 0.01 1 864 75 77 MET CA C 55.47 0.05 1 865 75 77 MET CB C 35.407 0.038 1 866 75 77 MET CE C 17.671 0.014 1 867 75 77 MET CG C 32.029 0.04 1 868 75 77 MET N N 118.408 0.047 1 869 76 78 THR H H 9.312 0.006 1 870 76 78 THR HA H 5.051 0.008 1 871 76 78 THR HB H 4.644 0.004 1 872 76 78 THR HG2 H 1.151 0.003 1 873 76 78 THR C C 176.895 0.048 1 874 76 78 THR CA C 60.955 0.054 1 875 76 78 THR CB C 71.032 0.12 1 876 76 78 THR CG2 C 22.714 0.004 1 877 76 78 THR N N 119.26 0.027 1 878 77 79 VAL H H 8.301 0.01 1 879 77 79 VAL HA H 3.829 0.005 1 880 77 79 VAL HB H 1.991 0.006 1 881 77 79 VAL HG1 H 1.015 0.002 1 882 77 79 VAL HG2 H 1.04 0.001 1 883 77 79 VAL C C 175.181 0.021 1 884 77 79 VAL CA C 65.021 0.049 1 885 77 79 VAL CB C 32.197 0.074 1 886 77 79 VAL CG1 C 21.183 0.018 1 887 77 79 VAL CG2 C 21.703 0.003 1 888 77 79 VAL N N 118.867 0.063 1 889 78 80 ASP H H 8.243 0.016 1 890 78 80 ASP HA H 4.612 0.011 1 891 78 80 ASP HB2 H 2.721 0.005 2 892 78 80 ASP HB3 H 2.899 0.013 2 893 78 80 ASP C C 176.39 0.013 1 894 78 80 ASP CA C 53.601 0.045 1 895 78 80 ASP CB C 39.888 0.045 1 896 78 80 ASP N N 117.337 0.094 1 897 79 81 GLY H H 8.328 0.009 1 898 79 81 GLY HA2 H 3.605 0.009 2 899 79 81 GLY HA3 H 4.157 0.006 2 900 79 81 GLY C C 174.435 0.005 1 901 79 81 GLY CA C 45.849 0.042 1 902 79 81 GLY N N 108.097 0.045 1 903 80 82 GLN H H 7.322 0.005 1 904 80 82 GLN HA H 4.318 0.007 1 905 80 82 GLN HB2 H 1.906 0.013 2 906 80 82 GLN HB3 H 2.047 0.001 2 907 80 82 GLN HE21 H 8.136 0.004 1 908 80 82 GLN HE22 H 6.667 0.017 1 909 80 82 GLN HG2 H 2.043 0.008 2 910 80 82 GLN HG3 H 2.295 0.005 2 911 80 82 GLN C C 174.383 0.009 1 912 80 82 GLN CA C 55.662 0.035 1 913 80 82 GLN CB C 30.802 0.022 1 914 80 82 GLN CG C 34.947 0.109 1 915 80 82 GLN N N 117.797 0.037 1 916 80 82 GLN NE2 N 113.234 0.084 1 917 81 83 MET H H 8.584 0.01 1 918 81 83 MET HA H 4.981 0.003 1 919 81 83 MET HB2 H 1.552 0.003 2 920 81 83 MET HB3 H 2.108 0.014 2 921 81 83 MET HE H 2.101 0.001 1 922 81 83 MET HG2 H 2.521 0.001 2 923 81 83 MET HG3 H 2.608 0.002 2 924 81 83 MET C C 174.761 0.028 1 925 81 83 MET CA C 53.627 0.036 1 926 81 83 MET CB C 32.807 0.055 1 927 81 83 MET CE C 18.103 0.003 1 928 81 83 MET CG C 32.465 0.033 1 929 81 83 MET N N 119.793 0.052 1 930 82 84 LEU H H 8.292 0.004 1 931 82 84 LEU HA H 5.068 0.005 1 932 82 84 LEU HB2 H 1.297 0.002 1 933 82 84 LEU HB3 H 1.299 0.005 1 934 82 84 LEU HD1 H 0.67 0.001 1 935 82 84 LEU HD2 H 0.901 0.003 1 936 82 84 LEU HG H 1.374 0.004 1 937 82 84 LEU C C 173.67 0 1 938 82 84 LEU CA C 51.328 0.044 1 939 82 84 LEU CB C 45.668 0.03 1 940 82 84 LEU CD1 C 26.08 0.08 1 941 82 84 LEU CD2 C 22.787 0.009 1 942 82 84 LEU CG C 26.797 0.097 1 943 82 84 LEU N N 122.885 0.022 1 944 83 85 PRO HA H 4.053 0.011 1 945 83 85 PRO HB2 H 2.008 0.004 2 946 83 85 PRO HB3 H 2.501 0.01 2 947 83 85 PRO HD2 H 3.801 0.002 1 948 83 85 PRO HD3 H 3.801 0.002 1 949 83 85 PRO HG2 H 1.998 0.001 2 950 83 85 PRO HG3 H 2.321 0.001 2 951 83 85 PRO C C 178.068 0.021 1 952 83 85 PRO CA C 63.065 0.046 1 953 83 85 PRO CB C 33.016 0.053 1 954 83 85 PRO CD C 50.75 0.061 1 955 83 85 PRO CG C 28.12 0.031 1 956 84 86 ILE H H 8.934 0.007 1 957 84 86 ILE HA H 3.829 0.01 1 958 84 86 ILE HB H 1.96 0.009 1 959 84 86 ILE HD1 H -0.174 0.004 1 960 84 86 ILE HG12 H -0.299 0.005 2 961 84 86 ILE HG13 H 0.364 0.004 2 962 84 86 ILE HG2 H 0.976 0.006 1 963 84 86 ILE C C 175.402 0.016 1 964 84 86 ILE CA C 63.699 0.06 1 965 84 86 ILE CB C 37.364 0.07 1 966 84 86 ILE CD1 C 14.546 0.071 1 967 84 86 ILE CG1 C 28.399 0.044 1 968 84 86 ILE CG2 C 16.973 0.078 1 969 84 86 ILE N N 126.319 0.036 1 970 85 87 ASP H H 7.718 0.004 1 971 85 87 ASP HA H 4.634 0.003 1 972 85 87 ASP HB2 H 2.43 0.005 2 973 85 87 ASP HB3 H 2.875 0.008 2 974 85 87 ASP C C 177.996 0.005 1 975 85 87 ASP CA C 58.599 0.056 1 976 85 87 ASP CB C 42.526 0.054 1 977 85 87 ASP N N 119.849 0.033 1 978 86 88 GLU H H 7.1 0.003 1 979 86 88 GLU HA H 4.128 0.007 1 980 86 88 GLU HB2 H 2.078 0.004 1 981 86 88 GLU HB3 H 2.081 0.002 1 982 86 88 GLU HG2 H 2.036 0.001 2 983 86 88 GLU HG3 H 2.338 0.014 2 984 86 88 GLU C C 178.077 0.029 1 985 86 88 GLU CA C 58.733 0.037 1 986 86 88 GLU CB C 29.721 0.102 1 987 86 88 GLU CG C 36.546 0.059 1 988 86 88 GLU N N 117.137 0.025 1 989 87 89 ILE H H 7.649 0.004 1 990 87 89 ILE HA H 3.29 0.005 1 991 87 89 ILE HB H 1.918 0.007 1 992 87 89 ILE HD1 H 0.779 0.002 1 993 87 89 ILE HG12 H 0.556 0.004 2 994 87 89 ILE HG13 H 1.67 0.007 2 995 87 89 ILE HG2 H 0.795 0.006 1 996 87 89 ILE C C 177.971 0.035 1 997 87 89 ILE CA C 66.444 0.026 1 998 87 89 ILE CB C 38.093 0.072 1 999 87 89 ILE CD1 C 14.892 0.11 1 1000 87 89 ILE CG1 C 30.179 0.068 1 1001 87 89 ILE CG2 C 17.32 0.108 1 1002 87 89 ILE N N 121.086 0.041 1 1003 88 90 PHE H H 8.13 0.004 1 1004 88 90 PHE HA H 4.515 0.004 1 1005 88 90 PHE HB2 H 3.243 0.018 2 1006 88 90 PHE HB3 H 3.368 0.008 2 1007 88 90 PHE HD1 H 7.172 0.004 3 1008 88 90 PHE HD2 H 7.172 0.004 3 1009 88 90 PHE HE1 H 7.113 0 3 1010 88 90 PHE HE2 H 7.113 0 3 1011 88 90 PHE C C 178.886 0.012 1 1012 88 90 PHE CA C 59.647 0.05 1 1013 88 90 PHE CB C 38.713 0.032 1 1014 88 90 PHE CD1 C 131.754 0.05 3 1015 88 90 PHE CD2 C 131.754 0.05 3 1016 88 90 PHE N N 116.562 0.04 1 1017 89 91 GLU H H 8.612 0.01 1 1018 89 91 GLU HA H 3.453 0.004 1 1019 89 91 GLU HB2 H 1.974 0.001 2 1020 89 91 GLU HB3 H 2.088 0.002 2 1021 89 91 GLU HG2 H 2.222 0.007 2 1022 89 91 GLU HG3 H 2.583 0.008 2 1023 89 91 GLU C C 178.5 0.034 1 1024 89 91 GLU CA C 59.861 0.085 1 1025 89 91 GLU CB C 29.701 0.117 1 1026 89 91 GLU CG C 36.711 0.018 1 1027 89 91 GLU N N 121.63 0.022 1 1028 90 92 ARG H H 8.305 0.006 1 1029 90 92 ARG HA H 4.175 0.007 1 1030 90 92 ARG HB2 H 1.573 0.007 2 1031 90 92 ARG HB3 H 2.043 0.01 2 1032 90 92 ARG HD2 H 3.009 0.001 2 1033 90 92 ARG HD3 H 3.256 0.004 2 1034 90 92 ARG HE H 7.465 0.001 1 1035 90 92 ARG HG2 H 1.591 0.003 2 1036 90 92 ARG HG3 H 1.899 0.005 2 1037 90 92 ARG C C 174.478 0.009 1 1038 90 92 ARG CA C 56.412 0.037 1 1039 90 92 ARG CB C 30.631 0.032 1 1040 90 92 ARG CD C 44.683 0.039 1 1041 90 92 ARG CG C 27.624 0.046 1 1042 90 92 ARG N N 114.754 0.032 1 1043 90 92 ARG NE N 84.425 0.009 1 1044 91 93 GLU H H 7.534 0.004 1 1045 91 93 GLU HA H 4.233 0.007 1 1046 91 93 GLU HB2 H 2.003 0.012 2 1047 91 93 GLU HB3 H 2.177 0.007 2 1048 91 93 GLU HG2 H 1.995 0.002 2 1049 91 93 GLU HG3 H 2.179 0.002 2 1050 91 93 GLU C C 175.526 0.006 1 1051 91 93 GLU CA C 56.337 0.031 1 1052 91 93 GLU CB C 26.719 0.083 1 1053 91 93 GLU CG C 36.428 0.091 1 1054 91 93 GLU N N 116.115 0.029 1 1055 92 94 LEU H H 7.881 0.006 1 1056 92 94 LEU HA H 4.498 0.01 1 1057 92 94 LEU HB2 H 1.482 0.01 2 1058 92 94 LEU HB3 H 1.639 0.003 2 1059 92 94 LEU HD1 H 0.745 0.005 1 1060 92 94 LEU HD2 H 0.777 0.004 1 1061 92 94 LEU HG H 1.483 0.004 1 1062 92 94 LEU C C 175.798 0.047 1 1063 92 94 LEU CA C 53.508 0.046 1 1064 92 94 LEU CB C 43.131 0.042 1 1065 92 94 LEU CD1 C 26.055 0.045 1 1066 92 94 LEU CD2 C 21.753 0.053 1 1067 92 94 LEU CG C 26.72 0.02 1 1068 92 94 LEU N N 117.297 0.038 1 1069 93 95 ASP H H 8.339 0.015 1 1070 93 95 ASP HA H 4.671 0.008 1 1071 93 95 ASP HB2 H 2.238 0.013 2 1072 93 95 ASP HB3 H 2.472 0.01 2 1073 93 95 ASP C C 176.747 0.014 1 1074 93 95 ASP CA C 53.863 0.038 1 1075 93 95 ASP CB C 41.972 0.03 1 1076 93 95 ASP N N 118.4 0.019 1 1077 94 96 LEU H H 8.756 0.008 1 1078 94 96 LEU HA H 4.365 0.006 1 1079 94 96 LEU HB2 H 1.765 0.008 2 1080 94 96 LEU HB3 H 1.942 0.007 2 1081 94 96 LEU HD1 H 0.543 0.001 1 1082 94 96 LEU HD2 H 0.688 0.002 1 1083 94 96 LEU HG H 1.539 0.001 1 1084 94 96 LEU C C 176.877 0.032 1 1085 94 96 LEU CA C 56.025 0.041 1 1086 94 96 LEU CB C 42.194 0.064 1 1087 94 96 LEU CD1 C 26.44 0.05 1 1088 94 96 LEU CD2 C 26.082 0.001 1 1089 94 96 LEU CG C 29.071 0.001 1 1090 94 96 LEU N N 123.994 0.042 1 1091 95 97 MET H H 8.27 0.007 1 1092 95 97 MET HA H 4.183 0.012 1 1093 95 97 MET HB2 H 1.687 0.002 1 1094 95 97 MET HB3 H 1.686 0.001 1 1095 95 97 MET HE H 2.116 0 1 1096 95 97 MET HG2 H 2.42 0.003 2 1097 95 97 MET HG3 H 2.49 0.005 2 1098 95 97 MET C C 175.113 0.046 1 1099 95 97 MET CA C 55.504 0.057 1 1100 95 97 MET CB C 33.734 0.02 1 1101 95 97 MET CE C 17.838 0.016 1 1102 95 97 MET CG C 32.464 0.034 1 1103 95 97 MET N N 121.478 0.046 1 1104 96 98 ARG H H 8.361 0.01 1 1105 96 98 ARG HA H 5.08 0.01 1 1106 96 98 ARG HB2 H 1.388 0.011 2 1107 96 98 ARG HB3 H 1.678 0.005 2 1108 96 98 ARG HD2 H 2.814 0.005 2 1109 96 98 ARG HD3 H 3.074 0.004 2 1110 96 98 ARG HE H 6.171 0.004 1 1111 96 98 ARG HG2 H 1.067 0.004 2 1112 96 98 ARG HG3 H 1.444 0.003 2 1113 96 98 ARG C C 176.839 0.049 1 1114 96 98 ARG CA C 54.482 0.047 1 1115 96 98 ARG CB C 36.374 0.031 1 1116 96 98 ARG CD C 44.638 0.033 1 1117 96 98 ARG CG C 27.262 0.046 1 1118 96 98 ARG N N 123.127 0.075 1 1119 96 98 ARG NE N 84.012 0.012 1 1120 97 99 VAL H H 8.268 0.006 1 1121 97 99 VAL HA H 4.264 0.011 1 1122 97 99 VAL HB H 2.205 0.011 1 1123 97 99 VAL HG1 H 0.783 0.005 1 1124 97 99 VAL HG2 H 0.701 0.012 1 1125 97 99 VAL C C 174.441 0.01 1 1126 97 99 VAL CA C 61.356 0.069 1 1127 97 99 VAL CB C 32.123 0.05 1 1128 97 99 VAL CG1 C 22.085 0.089 1 1129 97 99 VAL CG2 C 18.316 0.055 1 1130 97 99 VAL N N 115.171 0.025 1 1131 98 100 ASP H H 8.056 0.008 1 1132 98 100 ASP HA H 4.215 0.006 1 1133 98 100 ASP HB2 H 2.513 0.01 2 1134 98 100 ASP HB3 H 2.753 0.006 2 1135 98 100 ASP C C 175.026 0.023 1 1136 98 100 ASP CA C 55.078 0.043 1 1137 98 100 ASP CB C 39.591 0.064 1 1138 98 100 ASP N N 114.514 0.042 1 1139 99 101 ASN H H 8.553 0.006 1 1140 99 101 ASN HA H 4.316 0.006 1 1141 99 101 ASN HB2 H 2.732 0.005 2 1142 99 101 ASN HB3 H 2.945 0.007 2 1143 99 101 ASN HD21 H 7.515 0.015 1 1144 99 101 ASN HD22 H 6.83 0.008 1 1145 99 101 ASN C C 174.84 0.005 1 1146 99 101 ASN CA C 54.183 0.041 1 1147 99 101 ASN CB C 37.682 0.048 1 1148 99 101 ASN CG C 178.694 0.013 1 1149 99 101 ASN N N 111.759 0.05 1 1150 99 101 ASN ND2 N 113.011 0.178 1 1151 100 102 LEU H H 7.163 0.004 1 1152 100 102 LEU HA H 4.406 0.006 1 1153 100 102 LEU HB2 H 1.11 0.005 2 1154 100 102 LEU HB3 H 1.481 0.009 2 1155 100 102 LEU HD1 H 0.732 0.003 1 1156 100 102 LEU HD2 H 0.831 0.006 1 1157 100 102 LEU HG H 1.598 0.003 1 1158 100 102 LEU C C 174.838 0 1 1159 100 102 LEU CA C 53.63 0.071 1 1160 100 102 LEU CB C 41.082 0.036 1 1161 100 102 LEU CD1 C 25.189 0.06 1 1162 100 102 LEU CD2 C 22.643 0.031 1 1163 100 102 LEU N N 121.527 0.023 1 1164 101 103 PRO HA H 4.342 0.011 1 1165 101 103 PRO HB2 H 1.824 0.005 2 1166 101 103 PRO HB3 H 2.252 0.005 2 1167 101 103 PRO HD2 H 3.485 0.002 2 1168 101 103 PRO HD3 H 3.745 0.005 2 1169 101 103 PRO HG2 H 1.929 0.003 2 1170 101 103 PRO HG3 H 2.01 0.015 2 1171 101 103 PRO C C 176.36 0.022 1 1172 101 103 PRO CA C 63.007 0.028 1 1173 101 103 PRO CB C 32.145 0.063 1 1174 101 103 PRO CD C 50.259 0.047 1 1175 101 103 PRO CG C 27.565 0.06 1 1176 102 104 ASN H H 8.436 0.006 1 1177 102 104 ASN HA H 4.619 0.005 1 1178 102 104 ASN HB2 H 2.63 0.005 1 1179 102 104 ASN HB3 H 2.636 0.002 1 1180 102 104 ASN HD21 H 7.643 0.012 1 1181 102 104 ASN HD22 H 7.186 0.009 1 1182 102 104 ASN C C 174.355 0.022 1 1183 102 104 ASN CA C 54.649 0.036 1 1184 102 104 ASN CB C 38.727 0.035 1 1185 102 104 ASN CG C 176.318 0.051 1 1186 102 104 ASN N N 119.725 0.043 1 1187 102 104 ASN ND2 N 111.706 0.118 1 1188 103 105 ILE H H 7.977 0.008 1 1189 103 105 ILE HA H 4.709 0.008 1 1190 103 105 ILE HB H 2.041 0.008 1 1191 103 105 ILE HD1 H 0.969 0.004 1 1192 103 105 ILE HG12 H 1.424 0.003 2 1193 103 105 ILE HG13 H 1.618 0.004 2 1194 103 105 ILE HG2 H 0.982 0.004 1 1195 103 105 ILE C C 173.397 0.033 1 1196 103 105 ILE CA C 59.918 0.093 1 1197 103 105 ILE CB C 42.762 0.075 1 1198 103 105 ILE CD1 C 14.77 0.085 1 1199 103 105 ILE CG1 C 26.086 0.025 1 1200 103 105 ILE CG2 C 18.26 0.023 1 1201 103 105 ILE N N 118.581 0.028 1 1202 104 106 LYS H H 8.58 0.015 1 1203 104 106 LYS HA H 4.692 0.012 1 1204 104 106 LYS HB2 H 1.651 0.003 2 1205 104 106 LYS HB3 H 1.79 0.005 2 1206 104 106 LYS HD2 H 1.483 0.002 1 1207 104 106 LYS HD3 H 1.482 0.001 1 1208 104 106 LYS HG2 H 1.285 0.001 1 1209 104 106 LYS HG3 H 1.285 0.001 1 1210 104 106 LYS C C 176.197 0.009 1 1211 104 106 LYS CA C 54.598 0.038 1 1212 104 106 LYS CB C 35.192 0.041 1 1213 104 106 LYS CD C 29.081 0.002 1 1214 104 106 LYS CE C 42.269 0.006 1 1215 104 106 LYS CG C 24.361 0.015 1 1216 104 106 LYS N N 121.646 0.056 1 1217 105 107 ILE H H 9.67 0.006 1 1218 105 107 ILE HA H 3.964 0.008 1 1219 105 107 ILE HB H 1.997 0.005 1 1220 105 107 ILE HD1 H 0.624 0.004 1 1221 105 107 ILE HG12 H 0.575 0.004 2 1222 105 107 ILE HG13 H 1.852 0.003 2 1223 105 107 ILE HG2 H 1.064 0.002 1 1224 105 107 ILE C C 175.233 0.024 1 1225 105 107 ILE CA C 63.034 0.029 1 1226 105 107 ILE CB C 38.806 0.052 1 1227 105 107 ILE CD1 C 14.83 0.1 1 1228 105 107 ILE CG1 C 28.099 0.055 1 1229 105 107 ILE CG2 C 21.987 0.104 1 1230 105 107 ILE N N 120.534 0.031 1 1231 106 108 ALA H H 9.519 0.005 1 1232 106 108 ALA HA H 4.622 0.006 1 1233 106 108 ALA HB H 1.437 0.005 1 1234 106 108 ALA C C 178.293 0.012 1 1235 106 108 ALA CA C 54.282 0.057 1 1236 106 108 ALA CB C 21.143 0.035 1 1237 106 108 ALA N N 131.828 0.045 1 1238 107 109 THR H H 7.939 0.005 1 1239 107 109 THR HA H 4.824 0.006 1 1240 107 109 THR HB H 4.224 0.005 1 1241 107 109 THR HG2 H 1.15 0.002 1 1242 107 109 THR C C 171.166 0.004 1 1243 107 109 THR CA C 60.079 0.07 1 1244 107 109 THR CB C 73.743 0.099 1 1245 107 109 THR CG2 C 21.852 0.006 1 1246 107 109 THR N N 106.364 0.039 1 1247 108 110 ARG H H 8.333 0.006 1 1248 108 110 ARG HA H 4.656 0.006 1 1249 108 110 ARG HB2 H 0.036 0.012 2 1250 108 110 ARG HB3 H 1.118 0.008 2 1251 108 110 ARG HD2 H 2.561 0.004 2 1252 108 110 ARG HD3 H 2.727 0.002 2 1253 108 110 ARG HE H 7.248 0.002 1 1254 108 110 ARG HG2 H 0.38 0.004 2 1255 108 110 ARG HG3 H 0.91 0.001 2 1256 108 110 ARG C C 174.676 0.006 1 1257 108 110 ARG CA C 54.347 0.033 1 1258 108 110 ARG CB C 33.607 0.04 1 1259 108 110 ARG CD C 43.992 0.019 1 1260 108 110 ARG CG C 26.88 0.029 1 1261 108 110 ARG N N 121.389 0.05 1 1262 108 110 ARG NE N 83.882 0 1 1263 109 111 LYS H H 8.668 0.005 1 1264 109 111 LYS HA H 4.737 0.006 1 1265 109 111 LYS HB2 H 1.702 0.004 1 1266 109 111 LYS HB3 H 1.71 0 1 1267 109 111 LYS HD2 H 1.578 0.001 1 1268 109 111 LYS HD3 H 1.578 0.001 1 1269 109 111 LYS HE2 H 2.837 0.002 2 1270 109 111 LYS HE3 H 2.864 0.003 2 1271 109 111 LYS HG2 H 1.285 0.008 1 1272 109 111 LYS HG3 H 1.275 0.002 1 1273 109 111 LYS C C 174.615 0.025 1 1274 109 111 LYS CA C 54.57 0.042 1 1275 109 111 LYS CB C 36.484 0.035 1 1276 109 111 LYS CD C 29.235 0.079 1 1277 109 111 LYS CE C 41.75 0.045 1 1278 109 111 LYS CG C 24.35 0.029 1 1279 109 111 LYS N N 126.904 0.061 1 1280 110 112 TYR H H 9.007 0.006 1 1281 110 112 TYR HA H 3.946 0.011 1 1282 110 112 TYR HB2 H 2.71 0.01 2 1283 110 112 TYR HB3 H 2.947 0.01 2 1284 110 112 TYR HD1 H 6.341 0.002 3 1285 110 112 TYR HD2 H 6.341 0.002 3 1286 110 112 TYR HE1 H 6.498 0.001 3 1287 110 112 TYR HE2 H 6.498 0.001 3 1288 110 112 TYR C C 174.899 0.051 1 1289 110 112 TYR CA C 57.831 0.117 1 1290 110 112 TYR CB C 38.308 0.029 1 1291 110 112 TYR CD1 C 133.291 0.002 3 1292 110 112 TYR CD2 C 133.291 0.002 3 1293 110 112 TYR CE1 C 118.1 0.002 3 1294 110 112 TYR CE2 C 118.1 0.002 3 1295 110 112 TYR N N 126.054 0.022 1 1296 111 113 LEU H H 8.008 0.005 1 1297 111 113 LEU HA H 4.221 0.006 1 1298 111 113 LEU HB2 H 1.19 0.005 1 1299 111 113 LEU HB3 H 1.192 0.001 1 1300 111 113 LEU HD1 H 0.72 0.001 1 1301 111 113 LEU HD2 H 0.601 0.002 1 1302 111 113 LEU HG H 1.315 0.001 1 1303 111 113 LEU C C 176.563 0.007 1 1304 111 113 LEU CA C 54.586 0.042 1 1305 111 113 LEU CB C 42.798 0.04 1 1306 111 113 LEU CD1 C 25.051 0.011 1 1307 111 113 LEU CD2 C 22.425 0.029 1 1308 111 113 LEU CG C 26.324 0.024 1 1309 111 113 LEU N N 127.227 0.035 1 1310 112 114 GLY H H 5.766 0.004 1 1311 112 114 GLY HA2 H 3.148 0.008 2 1312 112 114 GLY HA3 H 4.055 0.013 2 1313 112 114 GLY C C 171.595 0.024 1 1314 112 114 GLY CA C 44.033 0.032 1 1315 112 114 GLY N N 105.413 0.029 1 1316 113 115 LYS H H 8.234 0.008 1 1317 113 115 LYS HA H 4.749 0.009 1 1318 113 115 LYS HB2 H 1.394 0.011 2 1319 113 115 LYS HB3 H 1.597 0.012 2 1320 113 115 LYS HG2 H 1.052 0.001 1 1321 113 115 LYS HG3 H 1.053 0.004 1 1322 113 115 LYS C C 176.985 0.006 1 1323 113 115 LYS CA C 55.737 0.022 1 1324 113 115 LYS CB C 33.051 0.06 1 1325 113 115 LYS CD C 29.14 0.012 1 1326 113 115 LYS CE C 41.87 0 1 1327 113 115 LYS CG C 25.823 0.038 1 1328 113 115 LYS N N 118.98 0.026 1 1329 114 116 GLN H H 8.641 0.009 1 1330 114 116 GLN HA H 4.713 0.015 1 1331 114 116 GLN HB2 H 1.668 0.01 2 1332 114 116 GLN HB3 H 2.186 0.004 2 1333 114 116 GLN HE21 H 7.189 0.006 1 1334 114 116 GLN HE22 H 6.351 0.005 1 1335 114 116 GLN HG2 H 1.94 0.006 2 1336 114 116 GLN HG3 H 2.315 0.016 2 1337 114 116 GLN C C 174.295 0.018 1 1338 114 116 GLN CA C 53.631 0.069 1 1339 114 116 GLN CB C 33.009 0.025 1 1340 114 116 GLN CD C 180.127 0.003 1 1341 114 116 GLN CG C 32.802 0.031 1 1342 114 116 GLN N N 120.133 0.04 1 1343 114 116 GLN NE2 N 108.335 0.127 1 1344 115 117 ASN H H 8.897 0.008 1 1345 115 117 ASN HA H 4.617 0.009 1 1346 115 117 ASN HB2 H 2.532 0.005 2 1347 115 117 ASN HB3 H 2.91 0.006 2 1348 115 117 ASN HD21 H 6.594 0.009 1 1349 115 117 ASN HD22 H 7.592 0.006 1 1350 115 117 ASN C C 175.092 0.021 1 1351 115 117 ASN CA C 54.796 0.039 1 1352 115 117 ASN CB C 39.436 0.033 1 1353 115 117 ASN CG C 177.329 0.008 1 1354 115 117 ASN N N 121.66 0.057 1 1355 115 117 ASN ND2 N 113.495 0.129 1 1356 116 118 VAL H H 8.282 0.016 1 1357 116 118 VAL HA H 5.011 0.007 1 1358 116 118 VAL HB H 2.16 0.013 1 1359 116 118 VAL HG1 H 0.671 0.004 1 1360 116 118 VAL HG2 H 0.581 0.001 1 1361 116 118 VAL C C 175.567 0.024 1 1362 116 118 VAL CA C 60.323 0.062 1 1363 116 118 VAL CB C 35.099 0.047 1 1364 116 118 VAL CG1 C 23.309 0.036 1 1365 116 118 VAL CG2 C 21.27 0.069 1 1366 116 118 VAL N N 117.579 0.087 1 1367 117 119 TYR H H 8.833 0.004 1 1368 117 119 TYR HA H 5.31 0.005 1 1369 117 119 TYR HB2 H 2.453 0.011 2 1370 117 119 TYR HB3 H 3.114 0.005 2 1371 117 119 TYR HD1 H 7.103 0.004 3 1372 117 119 TYR HD2 H 7.103 0.004 3 1373 117 119 TYR HE1 H 6.91 0.002 3 1374 117 119 TYR HE2 H 6.91 0.002 3 1375 117 119 TYR C C 174.207 0.015 1 1376 117 119 TYR CA C 58.735 0.096 1 1377 117 119 TYR CB C 45.706 0.034 1 1378 117 119 TYR CD1 C 133.072 0.013 3 1379 117 119 TYR CD2 C 133.072 0.013 3 1380 117 119 TYR CE1 C 118.567 0 3 1381 117 119 TYR CE2 C 118.567 0 3 1382 117 119 TYR N N 115.655 0.025 1 1383 118 120 ASP H H 9.601 0.004 1 1384 118 120 ASP HA H 5.341 0.01 1 1385 118 120 ASP HB2 H 2.59 0.008 2 1386 118 120 ASP HB3 H 2.966 0.011 2 1387 118 120 ASP C C 173.89 0.045 1 1388 118 120 ASP CA C 54.304 0.074 1 1389 118 120 ASP CB C 45.751 0.034 1 1390 118 120 ASP N N 119.54 0.032 1 1391 119 121 ILE H H 7.385 0.011 1 1392 119 121 ILE HA H 4.598 0.006 1 1393 119 121 ILE HB H 1.356 0.012 1 1394 119 121 ILE HD1 H -0.004 0.003 1 1395 119 121 ILE HG12 H 0.044 0 2 1396 119 121 ILE HG13 H 0.37 0 2 1397 119 121 ILE HG2 H 0.561 0.001 1 1398 119 121 ILE C C 173.534 0.036 1 1399 119 121 ILE CA C 59.099 0.032 1 1400 119 121 ILE CB C 42.325 0.055 1 1401 119 121 ILE CD1 C 14.507 0.123 1 1402 119 121 ILE CG1 C 25.203 0.003 1 1403 119 121 ILE CG2 C 18.478 0.028 1 1404 119 121 ILE N N 111.427 0.042 1 1405 120 122 GLY H H 8.12 0.006 1 1406 120 122 GLY HA2 H 3.534 0.006 2 1407 120 122 GLY HA3 H 4.924 0.01 2 1408 120 122 GLY C C 172.283 0.01 1 1409 120 122 GLY CA C 43.777 0.04 1 1410 120 122 GLY N N 106.096 0.064 1 1411 121 123 VAL H H 8.689 0.006 1 1412 121 123 VAL HA H 4.506 0.009 1 1413 121 123 VAL HB H 2.069 0.006 1 1414 121 123 VAL HG1 H 0.68 0.003 1 1415 121 123 VAL HG2 H 0.915 0.004 1 1416 121 123 VAL C C 175.801 0 1 1417 121 123 VAL CA C 59.46 0.032 1 1418 121 123 VAL CB C 35.194 0.04 1 1419 121 123 VAL CG1 C 22.299 0.025 1 1420 121 123 VAL CG2 C 19.411 0.042 1 1421 121 123 VAL N N 114.777 0.031 1 1422 122 124 GLU H H 8.437 0.002 1 1423 125 127 HIS H H 8.608 0 1 1424 125 127 HIS HA H 4.335 0.011 1 1425 125 127 HIS HB2 H 3.442 0.005 2 1426 125 127 HIS HB3 H 3.572 0.001 2 1427 125 127 HIS HD2 H 7.286 0.007 1 1428 125 127 HIS HE1 H 7.684 0.001 1 1429 125 127 HIS CB C 26.128 0.031 1 1430 125 127 HIS CD2 C 120.153 0.001 1 1431 125 127 HIS CE1 C 139.042 0.026 1 1432 126 128 ASN H H 8.229 0.007 1 1433 126 128 ASN HA H 5.272 0.005 1 1434 126 128 ASN HB2 H 2.476 0.003 2 1435 126 128 ASN HB3 H 2.571 0.005 2 1436 126 128 ASN HD21 H 6.67 0 1 1437 126 128 ASN HD22 H 7.879 0.002 1 1438 126 128 ASN C C 172.163 0.022 1 1439 126 128 ASN CA C 52.875 0.051 1 1440 126 128 ASN CB C 41.301 0.095 1 1441 126 128 ASN ND2 N 114.121 0.012 1 1442 127 129 PHE H H 8.217 0.006 1 1443 127 129 PHE HA H 5.774 0.008 1 1444 127 129 PHE HB2 H 2.846 0.01 2 1445 127 129 PHE HB3 H 3.18 0.008 2 1446 127 129 PHE HD1 H 6.709 0.001 3 1447 127 129 PHE HD2 H 6.709 0.001 3 1448 127 129 PHE HE1 H 7.044 0.001 3 1449 127 129 PHE HE2 H 7.044 0.001 3 1450 127 129 PHE C C 174.161 0.006 1 1451 127 129 PHE CA C 55.41 0.113 1 1452 127 129 PHE CB C 39.349 0.031 1 1453 127 129 PHE CD1 C 132.579 0.026 3 1454 127 129 PHE CD2 C 132.579 0.026 3 1455 127 129 PHE CE1 C 130.763 0 3 1456 127 129 PHE CE2 C 130.763 0 3 1457 127 129 PHE N N 113.532 0.047 1 1458 128 130 ALA H H 8.464 0.008 1 1459 128 130 ALA HA H 5.237 0.004 1 1460 128 130 ALA HB H 1.335 0.005 1 1461 128 130 ALA C C 178.472 0.014 1 1462 128 130 ALA CA C 51.817 0.086 1 1463 128 130 ALA CB C 20.024 0.039 1 1464 128 130 ALA N N 121.641 0.057 1 1465 129 131 LEU H H 9.037 0.006 1 1466 129 131 LEU HA H 5.123 0.006 1 1467 129 131 LEU HB2 H 1.934 0.008 2 1468 129 131 LEU HB3 H 2.206 0.005 2 1469 129 131 LEU HD1 H 1.118 0.002 1 1470 129 131 LEU HD2 H 1.042 0.004 1 1471 129 131 LEU HG H 1.922 0.004 1 1472 129 131 LEU C C 177.544 0.026 1 1473 129 131 LEU CA C 53.076 0.05 1 1474 129 131 LEU CB C 45.82 0.067 1 1475 129 131 LEU CD1 C 26.404 0.043 1 1476 129 131 LEU CD2 C 24.829 0.043 1 1477 129 131 LEU CG C 28.361 0.037 1 1478 129 131 LEU N N 121.333 0.028 1 1479 130 132 LYS H H 7.804 0.004 1 1480 130 132 LYS HA H 3.899 0.007 1 1481 130 132 LYS HB2 H 1.804 0.007 2 1482 130 132 LYS HB3 H 1.99 0.01 2 1483 130 132 LYS HE2 H 2.952 0.001 2 1484 130 132 LYS HE3 H 3.069 0.001 2 1485 130 132 LYS HG2 H 1.456 0.006 1 1486 130 132 LYS HG3 H 1.456 0.006 1 1487 130 132 LYS C C 176.365 0 1 1488 130 132 LYS CA C 58.498 0.048 1 1489 130 132 LYS CB C 33.742 0.041 1 1490 130 132 LYS CG C 24.906 0 1 1491 130 132 LYS N N 119.118 0.031 1 1492 131 133 ASN H H 8.617 0.002 1 1493 131 133 ASN HA H 4.214 0.006 1 1494 131 133 ASN HB2 H 2.815 0.007 2 1495 131 133 ASN HB3 H 3.179 0.006 2 1496 131 133 ASN C C 174.158 0.06 1 1497 131 133 ASN CA C 54.935 0.035 1 1498 131 133 ASN CB C 37.792 0.075 1 1499 131 133 ASN N N 124.099 0.027 1 1500 132 134 GLY H H 8.149 0.003 1 1501 132 134 GLY HA2 H 3.541 0.008 2 1502 132 134 GLY HA3 H 3.737 0.004 2 1503 132 134 GLY C C 172.727 0.022 1 1504 132 134 GLY CA C 46.407 0.032 1 1505 132 134 GLY N N 103.537 0.043 1 1506 133 135 PHE H H 6.037 0.004 1 1507 133 135 PHE HA H 4.838 0.006 1 1508 133 135 PHE HB2 H 2.677 0.005 2 1509 133 135 PHE HB3 H 3.514 0.021 2 1510 133 135 PHE HD1 H 7.32 0.011 3 1511 133 135 PHE HD2 H 7.32 0.011 3 1512 133 135 PHE HE1 H 6.855 0.005 3 1513 133 135 PHE HE2 H 6.855 0.005 3 1514 133 135 PHE C C 173.569 0.011 1 1515 133 135 PHE CA C 57.668 0.078 1 1516 133 135 PHE CB C 40.028 0.029 1 1517 133 135 PHE CD1 C 131.597 0.045 3 1518 133 135 PHE CD2 C 131.597 0.045 3 1519 133 135 PHE CE1 C 129.49 0.04 3 1520 133 135 PHE CE2 C 129.49 0.04 3 1521 133 135 PHE N N 115.711 0.022 1 1522 134 136 ILE H H 9.571 0.005 1 1523 134 136 ILE HA H 4.535 0.004 1 1524 134 136 ILE HB H 1.914 0.008 1 1525 134 136 ILE HD1 H 0.562 0.003 1 1526 134 136 ILE HG12 H 1.245 0.003 2 1527 134 136 ILE HG13 H 1.297 0.003 2 1528 134 136 ILE HG2 H 0.625 0.004 1 1529 134 136 ILE C C 174.656 0.044 1 1530 134 136 ILE CA C 58.816 0.051 1 1531 134 136 ILE CB C 38.372 0.058 1 1532 134 136 ILE CD1 C 11.095 0.028 1 1533 134 136 ILE CG1 C 25.401 0.004 1 1534 134 136 ILE CG2 C 18.471 0.045 1 1535 134 136 ILE N N 121.662 0.034 1 1536 135 137 ALA H H 8.11 0.005 1 1537 135 137 ALA HA H 3.548 0.007 1 1538 135 137 ALA HB H 0.234 0.005 1 1539 135 137 ALA C C 175.729 0.005 1 1540 135 137 ALA CA C 50.243 0.08 1 1541 135 137 ALA CB C 20.679 0.037 1 1542 135 137 ALA N N 130.024 0.024 1 1543 136 138 SER H H 7.689 0.009 1 1544 136 138 SER HA H 5.106 0.015 1 1545 136 138 SER HB2 H 3.184 0.004 2 1546 136 138 SER HB3 H 3.804 0.005 2 1547 136 138 SER C C 172.974 0.008 1 1548 136 138 SER CA C 56.7 0.081 1 1549 136 138 SER CB C 67.399 0.042 1 1550 136 138 SER N N 112.757 0.036 1 1551 137 139 ASN H H 8.535 0.007 1 1552 137 139 ASN HA H 4.224 0.006 1 1553 137 139 ASN HB2 H 2.731 0.005 2 1554 137 139 ASN HB3 H 2.869 0.007 2 1555 137 139 ASN C C 178.809 0 1 1556 137 139 ASN CA C 54.492 0.023 1 1557 137 139 ASN CB C 39.423 0.042 1 1558 137 139 ASN N N 126.338 0.024 1 stop_ save_