data_16006 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein TM1112 ; _BMRB_accession_number 16006 _BMRB_flat_file_name bmr16006.str _Entry_type original _Submission_date 2008-10-27 _Accession_date 2008-10-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanty Biswaranjan . . 2 Pedrini Bill . . 3 Serrano Pedro . . 4 Geralt Michel . . 5 Horst Reto . . 6 Wilson Ian . . 7 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 582 "13C chemical shifts" 414 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 update BMRB 'update entry citation' 2009-04-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_NMR_structure_of_the_protein_TM1112 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparison of NMR and crystal structures for the proteins TM1112 and TM1367.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20944235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Pedrini Bill . . 4 Jaudzems Kristaps . . 5 Geralt Michael . . 6 Horst Reto . . 7 Herrmann Torsten . . 8 Elsliger 'Marc Andre' . . 9 Wilson Ian A. . 10 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun.' _Journal_name_full 'Acta crystallographica. Section F, Structural biology and crystallization communications' _Journal_volume 66 _Journal_issue 'Pt 10' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1381 _Page_last 1392 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TM1112 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TM1112 $TM1112 stop_ _System_molecular_weight 10757.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TM1112 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TM1112 _Molecular_mass 10757.4 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MEVKIEKPTPEKLKELSVEK WPIWEKEVSEFDWYYDTNET CYILEGKVEVTTEDGKKYVI EKGDLVTFPKGLRCRWKVLE PVRKHYNLF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 VAL 4 LYS 5 ILE 6 GLU 7 LYS 8 PRO 9 THR 10 PRO 11 GLU 12 LYS 13 LEU 14 LYS 15 GLU 16 LEU 17 SER 18 VAL 19 GLU 20 LYS 21 TRP 22 PRO 23 ILE 24 TRP 25 GLU 26 LYS 27 GLU 28 VAL 29 SER 30 GLU 31 PHE 32 ASP 33 TRP 34 TYR 35 TYR 36 ASP 37 THR 38 ASN 39 GLU 40 THR 41 CYS 42 TYR 43 ILE 44 LEU 45 GLU 46 GLY 47 LYS 48 VAL 49 GLU 50 VAL 51 THR 52 THR 53 GLU 54 ASP 55 GLY 56 LYS 57 LYS 58 TYR 59 VAL 60 ILE 61 GLU 62 LYS 63 GLY 64 ASP 65 LEU 66 VAL 67 THR 68 PHE 69 PRO 70 LYS 71 GLY 72 LEU 73 ARG 74 CYS 75 ARG 76 TRP 77 LYS 78 VAL 79 LEU 80 GLU 81 PRO 82 VAL 83 ARG 84 LYS 85 HIS 86 TYR 87 ASN 88 LEU 89 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 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 1LKN "Solution Nmr Structure Of Protein Tm_1112 From Thermotoga Maritima. Ontario Centre For Structural Proteomics Target Tm1112_1_89" 100.00 89 100.00 100.00 2.98e-55 PDB 1O5U "Crystal Structure Of A Duf861 Family Protein (Tm1112) From Thermotoga Maritima At 1.83 A Resolution" 100.00 101 100.00 100.00 1.15e-55 PDB 2K9Z "Nmr Structure Of The Protein Tm1112" 100.00 89 100.00 100.00 2.98e-55 GB AAD36188 "hypothetical protein TM_1112 [Thermotoga maritima MSB8]" 100.00 89 100.00 100.00 2.98e-55 GB ABQ47637 "protein of unknown function DUF861, cupin_3 [Thermotoga petrophila RKU-1]" 97.75 87 98.85 100.00 2.25e-53 GB ACB10038 "protein of unknown function DUF861 cupin_3 [Thermotoga sp. RQ2]" 100.00 89 97.75 98.88 3.28e-54 GB ACM23631 "Putative uncharacterized protein [Thermotoga neapolitana DSM 4359]" 100.00 92 97.75 98.88 1.95e-54 GB ADA67724 "protein of unknown function DUF861 cupin_3 [Thermotoga naphthophila RKU-10]" 100.00 89 97.75 98.88 2.01e-54 REF NP_228918 "hypothetical protein TM1112 [Thermotoga maritima MSB8]" 100.00 89 100.00 100.00 2.98e-55 REF WP_004080314 "cupin [Thermotoga maritima]" 100.00 89 100.00 100.00 2.98e-55 REF WP_012311288 "MULTISPECIES: cupin [Thermotoga]" 100.00 89 97.75 98.88 3.28e-54 REF WP_012896586 "cupin [Thermotoga naphthophila]" 100.00 89 97.75 98.88 2.01e-54 REF WP_038067843 "MULTISPECIES: cupin [Thermotoga]" 100.00 89 97.75 98.88 2.70e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM1112 'Thermotoga maritima' 2336 Bacteria Thermotogae Thermotoga maritima 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 $TM1112 'recombinant technology' 'E. Coli' Escherichia coli 'Rosseta DE3' pET25b 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 $TM1112 1.3 mM '[U-98% 13C; U-98% 15N]' D10-DTT 4.5 mM 'natural abundance' DTT 0.5 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ASCAN _Saveframe_category software _Name ASCAN _Version . loop_ _Vendor _Address _Electronic_address 'ASCAN Fiorito, Herrmann, Damberger and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ save_MATCH _Saveframe_category software _Name MATCH _Version . loop_ _Vendor _Address _Electronic_address 'Volk, Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_[15N,1H]_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [15N,1H] HSQC' _Sample_label $sample_1 save_ save_2D_[13C,1H]_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C,1H] HSQC' _Sample_label $sample_1 save_ save_4D-APSY-HACANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-APSY-HACANH _Sample_label $sample_1 save_ save_5D-APSY-HACACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-APSY-HACACONH _Sample_label $sample_1 save_ save_5D-APSY-CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 5D-APSY-CBCACONH _Sample_label $sample_1 save_ save_3D_15N_-_resolved_[1H,1H]_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N - resolved [1H,1H] NOESY' _Sample_label $sample_1 save_ save_3D_13C-resolved_[1H,1H]_NOESY,_aromatic_13C_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-resolved [1H,1H] NOESY, aromatic 13C' _Sample_label $sample_1 save_ save_3D_13C-resolved_[1H,1H]_NOESY,_aliphatic_13C_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-resolved [1H,1H] NOESY, aliphatic 13C' _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 'ionic strength' 0.2 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_ref1 _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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ASCAN $CARA $MATCH stop_ loop_ _Experiment_label '2D [15N,1H] HSQC' '2D [13C,1H] HSQC' 4D-APSY-HACANH 5D-APSY-HACACONH 5D-APSY-CBCACONH '3D 15N - resolved [1H,1H] NOESY' '3D 13C-resolved [1H,1H] NOESY, aromatic 13C' '3D 13C-resolved [1H,1H] NOESY, aliphatic 13C' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $ref1 _Mol_system_component_name TM1112 _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 MET HE H 2.067 0.01 1 2 1 1 MET CE C 17.541 0.200 1 3 2 2 GLU HA H 4.519 0.01 1 4 2 2 GLU HB2 H 1.968 0.01 2 5 2 2 GLU HB3 H 1.804 0.01 2 6 2 2 GLU HG2 H 2.134 0.01 2 7 2 2 GLU HG3 H 2.134 0.01 2 8 2 2 GLU C C 174.820 0.080 1 9 2 2 GLU CA C 55.400 0.200 1 10 2 2 GLU CB C 32.487 0.200 1 11 2 2 GLU CG C 36.125 0.200 1 12 3 3 VAL H H 6.919 0.01 1 13 3 3 VAL HA H 3.610 0.01 1 14 3 3 VAL HB H 0.310 0.01 1 15 3 3 VAL HG1 H -0.255 0.01 2 16 3 3 VAL HG2 H 0.416 0.01 2 17 3 3 VAL C C 174.250 0.080 1 18 3 3 VAL CA C 62.230 0.200 1 19 3 3 VAL CB C 32.236 0.200 1 20 3 3 VAL CG1 C 20.911 0.200 2 21 3 3 VAL CG2 C 23.058 0.200 2 22 3 3 VAL N N 122.180 0.200 1 23 4 4 LYS H H 7.606 0.01 1 24 4 4 LYS HA H 4.382 0.01 1 25 4 4 LYS HB2 H 1.557 0.01 2 26 4 4 LYS HB3 H 1.680 0.01 2 27 4 4 LYS HD2 H 1.462 0.01 2 28 4 4 LYS HD3 H 1.462 0.01 2 29 4 4 LYS HE2 H 2.755 0.01 2 30 4 4 LYS HE3 H 2.755 0.01 2 31 4 4 LYS HG2 H 1.323 0.01 2 32 4 4 LYS HG3 H 1.207 0.01 2 33 4 4 LYS C C 174.510 0.080 1 34 4 4 LYS CA C 55.100 0.200 1 35 4 4 LYS CB C 34.550 0.200 1 36 4 4 LYS CD C 29.309 0.200 1 37 4 4 LYS CE C 42.170 0.200 1 38 4 4 LYS CG C 24.919 0.200 1 39 4 4 LYS N N 127.440 0.200 1 40 5 5 ILE H H 8.361 0.01 1 41 5 5 ILE HA H 4.452 0.01 1 42 5 5 ILE HB H 1.517 0.01 1 43 5 5 ILE HD1 H 0.729 0.01 1 44 5 5 ILE HG12 H 0.593 0.01 2 45 5 5 ILE HG13 H 1.214 0.01 2 46 5 5 ILE HG2 H 0.731 0.01 1 47 5 5 ILE C C 175.080 0.080 1 48 5 5 ILE CA C 61.530 0.200 1 49 5 5 ILE CB C 40.925 0.200 1 50 5 5 ILE CD1 C 15.173 0.200 1 51 5 5 ILE CG1 C 28.659 0.200 1 52 5 5 ILE CG2 C 17.989 0.200 1 53 5 5 ILE N N 124.694 0.200 1 54 6 6 GLU H H 9.094 0.01 1 55 6 6 GLU HA H 4.706 0.01 1 56 6 6 GLU HB2 H 1.969 0.01 2 57 6 6 GLU HB3 H 1.969 0.01 2 58 6 6 GLU HG2 H 1.951 0.01 2 59 6 6 GLU HG3 H 2.075 0.01 2 60 6 6 GLU C C 173.820 0.080 1 61 6 6 GLU CA C 54.220 0.200 1 62 6 6 GLU CB C 34.405 0.200 1 63 6 6 GLU CG C 37.110 0.200 1 64 6 6 GLU N N 127.170 0.200 1 65 7 7 LYS H H 8.557 0.01 1 66 7 7 LYS HA H 5.262 0.01 1 67 7 7 LYS HB2 H 1.791 0.01 2 68 7 7 LYS HB3 H 1.791 0.01 2 69 7 7 LYS HD2 H 1.558 0.01 2 70 7 7 LYS HD3 H 1.651 0.01 2 71 7 7 LYS HE2 H 2.849 0.01 2 72 7 7 LYS HE3 H 2.849 0.01 2 73 7 7 LYS HG2 H 1.491 0.01 2 74 7 7 LYS HG3 H 1.372 0.01 2 75 7 7 LYS C C 176.800 0.080 1 76 7 7 LYS CA C 52.459 0.200 1 77 7 7 LYS CB C 31.887 0.200 1 78 7 7 LYS CD C 29.129 0.200 1 79 7 7 LYS CE C 42.434 0.200 1 80 7 7 LYS CG C 24.731 0.200 1 81 7 7 LYS N N 121.900 0.200 1 82 8 8 PRO HB2 H 1.966 0.01 2 83 8 8 PRO HB3 H 1.864 0.01 2 84 8 8 PRO HD2 H 4.411 0.01 2 85 8 8 PRO HD3 H 3.838 0.01 2 86 8 8 PRO HG2 H 1.966 0.01 2 87 8 8 PRO HG3 H 1.857 0.01 2 88 8 8 PRO CB C 32.450 0.200 1 89 8 8 PRO CD C 51.243 0.200 1 90 8 8 PRO CG C 27.900 0.200 1 91 9 9 THR H H 7.769 0.01 1 92 9 9 THR HA H 4.593 0.01 1 93 9 9 THR HB H 3.830 0.01 1 94 9 9 THR HG2 H 1.365 0.01 1 95 9 9 THR C C 179.820 0.080 1 96 9 9 THR CA C 59.550 0.200 1 97 9 9 THR CB C 60.425 0.200 1 98 9 9 THR CG2 C 22.482 0.200 1 99 9 9 THR N N 111.420 0.200 1 100 10 10 PRO HA H 4.037 0.01 1 101 10 10 PRO HB2 H 2.282 0.01 2 102 10 10 PRO HB3 H 1.797 0.01 2 103 10 10 PRO HD2 H 3.843 0.01 2 104 10 10 PRO HD3 H 3.843 0.01 2 105 10 10 PRO HG2 H 1.973 0.01 2 106 10 10 PRO HG3 H 2.150 0.01 2 107 10 10 PRO CA C 65.124 0.200 1 108 10 10 PRO CB C 32.035 0.200 1 109 10 10 PRO CD C 50.564 0.200 1 110 10 10 PRO CG C 28.152 0.200 1 111 11 11 GLU H H 8.588 0.01 1 112 11 11 GLU HA H 3.830 0.01 1 113 11 11 GLU HB2 H 1.973 0.01 2 114 11 11 GLU HB3 H 1.840 0.01 2 115 11 11 GLU HG2 H 2.152 0.01 2 116 11 11 GLU HG3 H 2.373 0.01 2 117 11 11 GLU C C 178.720 0.080 1 118 11 11 GLU CA C 60.450 0.200 1 119 11 11 GLU CB C 28.714 0.200 1 120 11 11 GLU CG C 37.328 0.200 1 121 11 11 GLU N N 116.990 0.200 1 122 12 12 LYS H H 7.747 0.01 1 123 12 12 LYS HA H 4.029 0.01 1 124 12 12 LYS HB2 H 1.861 0.01 2 125 12 12 LYS HB3 H 1.792 0.01 2 126 12 12 LYS HD2 H 1.542 0.01 2 127 12 12 LYS HD3 H 1.542 0.01 2 128 12 12 LYS HE2 H 2.757 0.01 2 129 12 12 LYS HE3 H 2.757 0.01 2 130 12 12 LYS HG2 H 1.322 0.01 2 131 12 12 LYS HG3 H 1.200 0.01 2 132 12 12 LYS C C 178.290 0.080 1 133 12 12 LYS CA C 58.150 0.200 1 134 12 12 LYS CB C 31.735 0.200 1 135 12 12 LYS CD C 29.370 0.200 1 136 12 12 LYS CE C 42.044 0.200 1 137 12 12 LYS CG C 24.766 0.200 1 138 12 12 LYS N N 123.270 0.200 1 139 13 13 LEU H H 7.590 0.01 1 140 13 13 LEU HA H 3.518 0.01 1 141 13 13 LEU HB2 H 1.607 0.01 2 142 13 13 LEU HB3 H 0.968 0.01 2 143 13 13 LEU HD1 H 0.346 0.01 2 144 13 13 LEU HD2 H -0.013 0.01 2 145 13 13 LEU HG H 1.316 0.01 1 146 13 13 LEU C C 180.020 0.080 1 147 13 13 LEU CA C 57.760 0.200 1 148 13 13 LEU CB C 41.351 0.200 1 149 13 13 LEU CD1 C 25.429 0.200 2 150 13 13 LEU CD2 C 22.395 0.200 2 151 13 13 LEU CG C 26.526 0.200 1 152 13 13 LEU N N 116.860 0.200 1 153 14 14 LYS H H 7.530 0.01 1 154 14 14 LYS HA H 3.936 0.01 1 155 14 14 LYS HB2 H 1.767 0.01 2 156 14 14 LYS HB3 H 1.789 0.01 2 157 14 14 LYS HD2 H 1.628 0.01 2 158 14 14 LYS HD3 H 1.549 0.01 2 159 14 14 LYS HE2 H 2.847 0.01 2 160 14 14 LYS HE3 H 2.847 0.01 2 161 14 14 LYS HG2 H 1.369 0.01 2 162 14 14 LYS HG3 H 1.287 0.01 2 163 14 14 LYS C C 179.610 0.080 1 164 14 14 LYS CA C 58.852 0.200 1 165 14 14 LYS CB C 32.260 0.200 1 166 14 14 LYS CD C 29.232 0.200 1 167 14 14 LYS CE C 42.182 0.200 1 168 14 14 LYS CG C 24.962 0.200 1 169 14 14 LYS N N 118.900 0.200 1 170 15 15 GLU H H 7.941 0.01 1 171 15 15 GLU HA H 3.869 0.01 1 172 15 15 GLU HB2 H 2.091 0.01 2 173 15 15 GLU HB3 H 2.040 0.01 2 174 15 15 GLU HG2 H 2.273 0.01 2 175 15 15 GLU HG3 H 2.100 0.01 2 176 15 15 GLU C C 178.700 0.080 1 177 15 15 GLU CA C 59.080 0.200 1 178 15 15 GLU CB C 29.824 0.200 1 179 15 15 GLU CG C 36.210 0.200 1 180 15 15 GLU N N 121.830 0.200 1 181 16 16 LEU H H 7.672 0.01 1 182 16 16 LEU HA H 4.061 0.01 1 183 16 16 LEU HB2 H 1.417 0.01 2 184 16 16 LEU HB3 H 1.360 0.01 2 185 16 16 LEU HD1 H 0.643 0.01 2 186 16 16 LEU HD2 H 0.802 0.01 2 187 16 16 LEU C C 176.370 0.080 1 188 16 16 LEU CA C 55.400 0.200 1 189 16 16 LEU CB C 44.064 0.200 1 190 16 16 LEU CD1 C 26.317 0.200 2 191 16 16 LEU CD2 C 22.637 0.200 2 192 16 16 LEU N N 117.050 0.200 1 193 17 17 SER H H 7.496 0.01 1 194 17 17 SER HA H 3.860 0.01 1 195 17 17 SER HB2 H 3.863 0.01 2 196 17 17 SER HB3 H 3.941 0.01 2 197 17 17 SER C C 174.660 0.080 1 198 17 17 SER CA C 58.380 0.200 1 199 17 17 SER CB C 61.570 0.200 1 200 17 17 SER N N 110.640 0.200 1 201 18 18 VAL H H 6.475 0.01 1 202 18 18 VAL HA H 1.105 0.01 1 203 18 18 VAL HB H 0.874 0.01 1 204 18 18 VAL HG1 H -0.126 0.01 2 205 18 18 VAL HG2 H -0.126 0.01 2 206 18 18 VAL C C 175.800 0.080 1 207 18 18 VAL CA C 63.300 0.200 1 208 18 18 VAL CB C 31.226 0.200 1 209 18 18 VAL CG2 C 21.366 0.200 2 210 18 18 VAL N N 114.240 0.200 1 211 19 19 GLU H H 8.230 0.01 1 212 19 19 GLU HA H 3.307 0.01 1 213 19 19 GLU HB2 H 1.768 0.01 2 214 19 19 GLU HB3 H 1.768 0.01 2 215 19 19 GLU HG2 H 1.939 0.01 2 216 19 19 GLU HG3 H 2.009 0.01 2 217 19 19 GLU C C 177.180 0.080 1 218 19 19 GLU CA C 57.550 0.200 1 219 19 19 GLU CB C 28.359 0.200 1 220 19 19 GLU CG C 36.268 0.200 1 221 19 19 GLU N N 114.720 0.200 1 222 20 20 LYS H H 7.448 0.01 1 223 20 20 LYS HA H 4.317 0.01 1 224 20 20 LYS HB2 H 2.026 0.01 2 225 20 20 LYS HB3 H 1.864 0.01 2 226 20 20 LYS HD2 H 1.627 0.01 2 227 20 20 LYS HD3 H 1.627 0.01 2 228 20 20 LYS HE2 H 2.932 0.01 2 229 20 20 LYS HE3 H 2.932 0.01 2 230 20 20 LYS HG2 H 1.374 0.01 2 231 20 20 LYS HG3 H 1.321 0.01 2 232 20 20 LYS C C 177.400 0.080 1 233 20 20 LYS CA C 55.700 0.200 1 234 20 20 LYS CB C 32.773 0.200 1 235 20 20 LYS CD C 29.104 0.200 1 236 20 20 LYS CE C 42.426 0.200 1 237 20 20 LYS CG C 25.627 0.200 1 238 20 20 LYS N N 117.460 0.200 1 239 21 21 TRP H H 7.987 0.01 1 240 21 21 TRP HA H 4.969 0.01 1 241 21 21 TRP HB2 H 3.446 0.01 2 242 21 21 TRP HB3 H 3.614 0.01 2 243 21 21 TRP HD1 H 6.800 0.01 1 244 21 21 TRP HE1 H 9.317 0.01 1 245 21 21 TRP HH2 H 6.845 0.01 1 246 21 21 TRP HZ2 H 7.299 0.01 1 247 21 21 TRP HZ3 H 6.562 0.01 1 248 21 21 TRP CA C 53.910 0.200 1 249 21 21 TRP CB C 28.621 0.200 1 250 21 21 TRP CD1 C 125.050 0.200 1 251 21 21 TRP CH2 C 123.454 0.200 1 252 21 21 TRP CZ2 C 115.302 0.200 1 253 21 21 TRP CZ3 C 121.115 0.200 1 254 21 21 TRP N N 124.210 0.200 1 255 21 21 TRP NE1 N 126.791 0.200 1 256 22 22 PRO HA H 4.551 0.01 1 257 22 22 PRO HB2 H 2.300 0.01 2 258 22 22 PRO HB3 H 1.813 0.01 2 259 22 22 PRO HD2 H 4.023 0.01 2 260 22 22 PRO HD3 H 3.647 0.01 2 261 22 22 PRO HG2 H 1.194 0.01 2 262 22 22 PRO HG3 H 1.687 0.01 2 263 22 22 PRO C C 174.010 0.080 1 264 22 22 PRO CA C 63.010 0.200 1 265 22 22 PRO CB C 32.390 0.200 1 266 22 22 PRO CD C 50.643 0.200 1 267 22 22 PRO CG C 27.176 0.200 1 268 23 23 ILE H H 8.175 0.01 1 269 23 23 ILE HA H 5.444 0.01 1 270 23 23 ILE HB H 1.585 0.01 1 271 23 23 ILE HD1 H 0.550 0.01 1 272 23 23 ILE HG12 H 1.536 0.01 2 273 23 23 ILE HG13 H 0.445 0.01 2 274 23 23 ILE HG2 H 0.686 0.01 1 275 23 23 ILE C C 176.390 0.080 1 276 23 23 ILE CA C 59.190 0.200 1 277 23 23 ILE CB C 41.123 0.200 1 278 23 23 ILE CD1 C 13.196 0.200 1 279 23 23 ILE CG1 C 28.470 0.200 1 280 23 23 ILE CG2 C 17.811 0.200 1 281 23 23 ILE N N 117.930 0.200 1 282 24 24 TRP H H 9.188 0.01 1 283 24 24 TRP HA H 4.908 0.01 1 284 24 24 TRP HB2 H 3.098 0.01 2 285 24 24 TRP HB3 H 2.636 0.01 2 286 24 24 TRP HD1 H 7.173 0.01 1 287 24 24 TRP HE1 H 9.836 0.01 1 288 24 24 TRP HE3 H 6.980 0.01 1 289 24 24 TRP HH2 H 6.341 0.01 1 290 24 24 TRP HZ2 H 6.607 0.01 1 291 24 24 TRP C C 173.880 0.080 1 292 24 24 TRP CA C 56.600 0.200 1 293 24 24 TRP CB C 34.550 0.200 1 294 24 24 TRP CD1 C 129.101 0.200 1 295 24 24 TRP CE3 C 119.064 0.200 1 296 24 24 TRP CH2 C 123.181 0.200 1 297 24 24 TRP CZ2 C 114.437 0.200 1 298 24 24 TRP N N 129.850 0.200 1 299 24 24 TRP NE1 N 130.640 0.200 1 300 25 25 GLU H H 7.874 0.01 1 301 25 25 GLU HA H 5.186 0.01 1 302 25 25 GLU HB2 H 1.710 0.01 2 303 25 25 GLU HB3 H 1.761 0.01 2 304 25 25 GLU HG2 H 1.992 0.01 2 305 25 25 GLU HG3 H 1.921 0.01 2 306 25 25 GLU C C 173.470 0.080 1 307 25 25 GLU CA C 53.820 0.200 1 308 25 25 GLU CB C 34.009 0.200 1 309 25 25 GLU CG C 36.544 0.200 1 310 25 25 GLU N N 125.910 0.200 1 311 26 26 LYS H H 8.060 0.01 1 312 26 26 LYS HA H 3.768 0.01 1 313 26 26 LYS HB2 H 0.095 0.01 2 314 26 26 LYS HB3 H 1.184 0.01 2 315 26 26 LYS HD2 H 1.672 0.01 2 316 26 26 LYS HD3 H 1.125 0.01 2 317 26 26 LYS HE2 H 2.450 0.01 2 318 26 26 LYS HE3 H 2.271 0.01 2 319 26 26 LYS HG2 H 1.482 0.01 2 320 26 26 LYS HG3 H 0.988 0.01 2 321 26 26 LYS C C 173.070 0.080 1 322 26 26 LYS CA C 54.760 0.200 1 323 26 26 LYS CB C 37.271 0.200 1 324 26 26 LYS CD C 24.076 0.200 1 325 26 26 LYS CE C 42.395 0.200 1 326 26 26 LYS CG C 27.964 0.200 1 327 26 26 LYS N N 120.730 0.200 1 328 27 27 GLU H H 8.668 0.01 1 329 27 27 GLU HA H 4.139 0.01 1 330 27 27 GLU HB2 H 2.045 0.01 2 331 27 27 GLU HB3 H 2.085 0.01 2 332 27 27 GLU HG2 H 2.320 0.01 2 333 27 27 GLU HG3 H 2.097 0.01 2 334 27 27 GLU C C 175.150 0.080 1 335 27 27 GLU CA C 55.350 0.200 1 336 27 27 GLU CB C 29.857 0.200 1 337 27 27 GLU CG C 35.304 0.200 1 338 27 27 GLU N N 125.260 0.200 1 339 28 28 VAL H H 8.003 0.01 1 340 28 28 VAL HA H 3.573 0.01 1 341 28 28 VAL HB H 1.864 0.01 1 342 28 28 VAL HG1 H 0.835 0.01 2 343 28 28 VAL HG2 H 1.014 0.01 2 344 28 28 VAL C C 176.700 0.080 1 345 28 28 VAL CA C 65.950 0.200 1 346 28 28 VAL CB C 31.562 0.200 1 347 28 28 VAL CG1 C 22.154 0.200 2 348 28 28 VAL CG2 C 20.458 0.200 2 349 28 28 VAL N N 120.070 0.200 1 350 29 29 SER H H 7.782 0.01 1 351 29 29 SER HA H 4.630 0.01 1 352 29 29 SER HB2 H 4.418 0.01 2 353 29 29 SER HB3 H 3.792 0.01 2 354 29 29 SER C C 172.300 0.080 1 355 29 29 SER CA C 58.630 0.200 1 356 29 29 SER CB C 63.940 0.200 1 357 29 29 SER N N 118.810 0.200 1 358 30 30 GLU H H 8.525 0.01 1 359 30 30 GLU HA H 5.636 0.01 1 360 30 30 GLU HB2 H 1.983 0.01 2 361 30 30 GLU HB3 H 1.950 0.01 2 362 30 30 GLU HG2 H 2.113 0.01 2 363 30 30 GLU HG3 H 2.113 0.01 2 364 30 30 GLU C C 175.610 0.080 1 365 30 30 GLU CA C 55.360 0.200 1 366 30 30 GLU CB C 33.658 0.200 1 367 30 30 GLU CG C 36.613 0.200 1 368 30 30 GLU N N 118.000 0.200 1 369 31 31 PHE H H 8.641 0.01 1 370 31 31 PHE HA H 4.969 0.01 1 371 31 31 PHE HB2 H 3.389 0.01 2 372 31 31 PHE HB3 H 3.173 0.01 2 373 31 31 PHE HD1 H 7.038 0.01 3 374 31 31 PHE HD2 H 7.038 0.01 3 375 31 31 PHE HE1 H 6.754 0.01 3 376 31 31 PHE HE2 H 6.754 0.01 3 377 31 31 PHE HZ H 6.598 0.01 1 378 31 31 PHE C C 172.670 0.080 1 379 31 31 PHE CA C 56.300 0.200 1 380 31 31 PHE CB C 39.620 0.200 1 381 31 31 PHE CD1 C 133.127 0.200 3 382 31 31 PHE CE1 C 130.737 0.200 3 383 31 31 PHE CZ C 128.888 0.200 1 384 31 31 PHE N N 119.650 0.200 1 385 32 32 ASP H H 8.744 0.01 1 386 32 32 ASP HA H 5.345 0.01 1 387 32 32 ASP HB2 H 2.732 0.01 2 388 32 32 ASP HB3 H 2.530 0.01 2 389 32 32 ASP C C 175.560 0.080 1 390 32 32 ASP CA C 54.520 0.200 1 391 32 32 ASP CB C 43.213 0.200 1 392 32 32 ASP N N 121.110 0.200 1 393 33 33 TRP H H 9.294 0.01 1 394 33 33 TRP HA H 4.461 0.01 1 395 33 33 TRP HB2 H 2.586 0.01 2 396 33 33 TRP HB3 H 2.535 0.01 2 397 33 33 TRP HE1 H 9.306 0.01 1 398 33 33 TRP HE3 H 7.395 0.01 1 399 33 33 TRP HH2 H 6.553 0.01 1 400 33 33 TRP HZ2 H 6.964 0.01 1 401 33 33 TRP HZ3 H 6.606 0.01 1 402 33 33 TRP C C 173.000 0.080 1 403 33 33 TRP CA C 57.480 0.200 1 404 33 33 TRP CB C 34.190 0.200 1 405 33 33 TRP CE3 C 120.324 0.200 1 406 33 33 TRP CH2 C 123.330 0.200 1 407 33 33 TRP CZ2 C 114.330 0.200 1 408 33 33 TRP CZ3 C 120.689 0.200 1 409 33 33 TRP N N 122.270 0.200 1 410 33 33 TRP NE1 N 129.818 0.200 1 411 34 34 TYR H H 6.864 0.01 1 412 34 34 TYR HA H 5.126 0.01 1 413 34 34 TYR HB2 H 2.713 0.01 2 414 34 34 TYR HB3 H 2.383 0.01 2 415 34 34 TYR HD1 H 6.720 0.01 3 416 34 34 TYR HD2 H 6.720 0.01 3 417 34 34 TYR HE1 H 6.562 0.01 3 418 34 34 TYR HE2 H 6.562 0.01 3 419 34 34 TYR C C 173.640 0.080 1 420 34 34 TYR CA C 55.230 0.200 1 421 34 34 TYR CB C 40.430 0.200 1 422 34 34 TYR CD1 C 132.709 0.200 3 423 34 34 TYR CE1 C 117.674 0.200 3 424 34 34 TYR N N 126.610 0.200 1 425 35 35 TYR H H 7.938 0.01 1 426 35 35 TYR HA H 3.991 0.01 1 427 35 35 TYR HB2 H 3.396 0.01 2 428 35 35 TYR HB3 H 2.649 0.01 2 429 35 35 TYR HD1 H 7.032 0.01 3 430 35 35 TYR HD2 H 7.032 0.01 3 431 35 35 TYR HE1 H 6.375 0.01 3 432 35 35 TYR HE2 H 6.375 0.01 3 433 35 35 TYR C C 174.370 0.080 1 434 35 35 TYR CA C 59.580 0.200 1 435 35 35 TYR CB C 36.274 0.200 1 436 35 35 TYR CD1 C 132.663 0.200 3 437 35 35 TYR CE1 C 118.741 0.200 3 438 35 35 TYR N N 127.070 0.200 1 439 36 36 ASP H H 8.089 0.01 1 440 36 36 ASP HA H 4.185 0.01 1 441 36 36 ASP HB2 H 2.590 0.01 2 442 36 36 ASP HB3 H 2.464 0.01 2 443 36 36 ASP C C 175.460 0.080 1 444 36 36 ASP CA C 55.030 0.200 1 445 36 36 ASP CB C 40.924 0.200 1 446 36 36 ASP N N 125.663 0.200 1 447 37 37 THR H H 7.729 0.01 1 448 37 37 THR HA H 4.371 0.01 1 449 37 37 THR HB H 4.472 0.01 1 450 37 37 THR HG2 H 1.008 0.01 1 451 37 37 THR C C 173.790 0.080 1 452 37 37 THR CA C 59.820 0.200 1 453 37 37 THR CB C 71.306 0.200 1 454 37 37 THR CG2 C 20.288 0.200 1 455 37 37 THR N N 109.230 0.200 1 456 38 38 ASN H H 7.824 0.01 1 457 38 38 ASN HA H 4.727 0.01 1 458 38 38 ASN HB2 H 1.542 0.01 2 459 38 38 ASN HB3 H 0.696 0.01 2 460 38 38 ASN HD21 H 7.103 0.01 2 461 38 38 ASN HD22 H 6.918 0.01 2 462 38 38 ASN C C 176.580 0.080 1 463 38 38 ASN CA C 53.360 0.200 1 464 38 38 ASN CB C 39.313 0.200 1 465 38 38 ASN N N 113.850 0.200 1 466 38 38 ASN ND2 N 119.577 0.200 1 467 39 39 GLU H H 8.714 0.01 1 468 39 39 GLU HA H 5.256 0.01 1 469 39 39 GLU HB2 H 1.990 0.01 2 470 39 39 GLU HB3 H 1.838 0.01 2 471 39 39 GLU HG2 H 2.160 0.01 2 472 39 39 GLU HG3 H 1.863 0.01 2 473 39 39 GLU CA C 55.840 0.200 1 474 39 39 GLU C C 175.470 0.080 1 475 39 39 GLU CB C 34.323 0.200 1 476 39 39 GLU CG C 36.969 0.200 1 477 39 39 GLU N N 123.030 0.200 1 478 40 40 THR H H 9.006 0.01 1 479 40 40 THR HA H 5.959 0.01 1 480 40 40 THR HB H 3.784 0.01 1 481 40 40 THR HG2 H 1.377 0.01 1 482 40 40 THR C C 173.350 0.080 1 483 40 40 THR CA C 61.500 0.200 1 484 40 40 THR CB C 70.660 0.200 1 485 40 40 THR CG2 C 23.168 0.200 1 486 40 40 THR N N 124.710 0.200 1 487 41 41 CYS H H 10.261 0.01 1 488 41 41 CYS HA H 6.238 0.01 1 489 41 41 CYS HB2 H 3.725 0.01 2 490 41 41 CYS HB3 H 3.068 0.01 2 491 41 41 CYS C C 171.800 0.080 1 492 41 41 CYS CA C 54.630 0.200 1 493 41 41 CYS CB C 32.955 0.200 1 494 41 41 CYS N N 121.830 0.200 1 495 42 42 TYR H H 9.515 0.01 1 496 42 42 TYR HA H 5.809 0.01 1 497 42 42 TYR HB2 H 2.823 0.01 2 498 42 42 TYR HB3 H 2.650 0.01 2 499 42 42 TYR HD1 H 6.760 0.01 3 500 42 42 TYR HD2 H 6.760 0.01 3 501 42 42 TYR C C 175.020 0.080 1 502 42 42 TYR CA C 55.430 0.200 1 503 42 42 TYR CB C 42.690 0.200 1 504 42 42 TYR CD1 C 132.323 0.200 3 505 42 42 TYR N N 122.230 0.200 1 506 43 43 ILE H H 8.263 0.01 1 507 43 43 ILE HA H 3.954 0.01 1 508 43 43 ILE HB H 2.154 0.01 1 509 43 43 ILE HD1 H 0.599 0.01 1 510 43 43 ILE HG12 H 1.590 0.01 2 511 43 43 ILE HG13 H 1.088 0.01 2 512 43 43 ILE HG2 H 0.473 0.01 1 513 43 43 ILE C C 174.780 0.080 1 514 43 43 ILE CA C 59.430 0.200 1 515 43 43 ILE CB C 34.729 0.200 1 516 43 43 ILE CD1 C 9.243 0.200 1 517 43 43 ILE CG1 C 25.978 0.200 1 518 43 43 ILE CG2 C 18.170 0.200 1 519 43 43 ILE N N 127.054 0.200 1 520 44 44 LEU H H 8.549 0.01 1 521 44 44 LEU HA H 4.019 0.01 1 522 44 44 LEU HB2 H 1.571 0.01 2 523 44 44 LEU HB3 H 1.571 0.01 2 524 44 44 LEU HD1 H 0.689 0.01 2 525 44 44 LEU HD2 H 1.108 0.01 2 526 44 44 LEU HG H 1.669 0.01 1 527 44 44 LEU C C 177.160 0.080 1 528 44 44 LEU CA C 56.870 0.200 1 529 44 44 LEU CB C 44.368 0.200 1 530 44 44 LEU CD1 C 25.773 0.200 2 531 44 44 LEU CD2 C 23.838 0.200 2 532 44 44 LEU CG C 27.398 0.200 1 533 44 44 LEU N N 130.870 0.200 1 534 45 45 GLU H H 7.708 0.01 1 535 45 45 GLU HA H 4.333 0.01 1 536 45 45 GLU HB2 H 2.045 0.01 2 537 45 45 GLU HB3 H 1.829 0.01 2 538 45 45 GLU HG2 H 2.166 0.01 2 539 45 45 GLU HG3 H 2.166 0.01 2 540 45 45 GLU C C 173.960 0.080 1 541 45 45 GLU CA C 55.240 0.200 1 542 45 45 GLU CB C 34.332 0.200 1 543 45 45 GLU CG C 35.895 0.200 1 544 45 45 GLU N N 113.220 0.200 1 545 46 46 GLY H H 8.573 0.01 1 546 46 46 GLY HA2 H 4.461 0.01 2 547 46 46 GLY HA3 H 3.366 0.01 2 548 46 46 GLY C C 172.180 0.080 1 549 46 46 GLY CA C 45.331 0.200 1 550 46 46 GLY N N 108.790 0.200 1 551 47 47 LYS H H 7.239 0.01 1 552 47 47 LYS HA H 5.024 0.01 1 553 47 47 LYS HB2 H 1.704 0.01 2 554 47 47 LYS HB3 H 1.451 0.01 2 555 47 47 LYS HD2 H 1.542 0.01 2 556 47 47 LYS HD3 H 1.542 0.01 2 557 47 47 LYS HE2 H 2.758 0.01 2 558 47 47 LYS HE3 H 2.758 0.01 2 559 47 47 LYS HG2 H 1.145 0.01 2 560 47 47 LYS HG3 H 1.316 0.01 2 561 47 47 LYS C C 174.860 0.080 1 562 47 47 LYS CA C 56.500 0.200 1 563 47 47 LYS CB C 36.500 0.200 1 564 47 47 LYS CD C 29.690 0.200 1 565 47 47 LYS CE C 42.040 0.200 1 566 47 47 LYS CG C 25.765 0.200 1 567 47 47 LYS N N 116.630 0.200 1 568 48 48 VAL H H 9.243 0.01 1 569 48 48 VAL HA H 4.894 0.01 1 570 48 48 VAL HB H 1.535 0.01 1 571 48 48 VAL HG1 H 0.304 0.01 2 572 48 48 VAL HG2 H 0.808 0.01 2 573 48 48 VAL C C 173.550 0.080 1 574 48 48 VAL CA C 59.900 0.200 1 575 48 48 VAL CB C 36.570 0.200 1 576 48 48 VAL CG1 C 21.655 0.200 2 577 48 48 VAL CG2 C 21.746 0.200 2 578 48 48 VAL N N 126.030 0.200 1 579 49 49 GLU H H 8.983 0.01 1 580 49 49 GLU HA H 5.108 0.01 1 581 49 49 GLU HB2 H 1.881 0.01 2 582 49 49 GLU HB3 H 1.930 0.01 2 583 49 49 GLU HG2 H 2.076 0.01 2 584 49 49 GLU HG3 H 1.893 0.01 2 585 49 49 GLU C C 175.840 0.080 1 586 49 49 GLU CA C 54.470 0.200 1 587 49 49 GLU CB C 32.640 0.200 1 588 49 49 GLU CG C 37.190 0.200 1 589 49 49 GLU N N 124.990 0.200 1 590 50 50 VAL H H 9.491 0.01 1 591 50 50 VAL HA H 4.899 0.01 1 592 50 50 VAL HB H 1.789 0.01 1 593 50 50 VAL HG1 H -0.009 0.01 2 594 50 50 VAL HG2 H 0.754 0.01 2 595 50 50 VAL C C 175.400 0.080 1 596 50 50 VAL CA C 60.670 0.200 1 597 50 50 VAL CB C 34.423 0.200 1 598 50 50 VAL CG1 C 20.466 0.200 2 599 50 50 VAL CG2 C 21.561 0.200 2 600 50 50 VAL N N 130.390 0.200 1 601 51 51 THR H H 8.920 0.01 1 602 51 51 THR HA H 5.545 0.01 1 603 51 51 THR HB H 3.924 0.01 1 604 51 51 THR HG2 H 1.164 0.01 1 605 51 51 THR C C 176.670 0.080 1 606 51 51 THR CA C 60.730 0.200 1 607 51 51 THR CB C 70.230 0.200 1 608 51 51 THR CG2 C 21.118 0.200 1 609 51 51 THR N N 122.230 0.200 1 610 52 52 THR H H 9.588 0.01 1 611 52 52 THR HA H 4.653 0.01 1 612 52 52 THR HB H 4.904 0.01 1 613 52 52 THR HG2 H 1.476 0.01 1 614 52 52 THR C C 176.870 0.080 1 615 52 52 THR CA C 61.830 0.200 1 616 52 52 THR CB C 70.366 0.200 1 617 52 52 THR CG2 C 23.759 0.200 1 618 52 52 THR N N 119.140 0.200 1 619 53 53 GLU H H 8.471 0.01 1 620 53 53 GLU HA H 4.117 0.01 1 621 53 53 GLU HB2 H 2.160 0.01 2 622 53 53 GLU HB3 H 2.086 0.01 2 623 53 53 GLU HG2 H 2.301 0.01 2 624 53 53 GLU HG3 H 2.337 0.01 2 625 53 53 GLU C C 176.480 0.080 1 626 53 53 GLU CA C 59.210 0.200 1 627 53 53 GLU CB C 29.877 0.200 1 628 53 53 GLU CG C 36.164 0.200 1 629 53 53 GLU N N 121.550 0.200 1 630 54 54 ASP H H 8.197 0.01 1 631 54 54 ASP HA H 4.607 0.01 1 632 54 54 ASP HB2 H 2.879 0.01 2 633 54 54 ASP HB3 H 2.675 0.01 2 634 54 54 ASP C C 176.530 0.080 1 635 54 54 ASP CA C 53.410 0.200 1 636 54 54 ASP CB C 40.147 0.200 1 637 54 54 ASP N N 114.680 0.200 1 638 55 55 GLY H H 8.083 0.01 1 639 55 55 GLY HA2 H 4.135 0.01 2 640 55 55 GLY HA3 H 3.533 0.01 2 641 55 55 GLY C C 174.630 0.080 1 642 55 55 GLY CA C 45.925 0.200 1 643 55 55 GLY N N 107.960 0.200 1 644 56 56 LYS H H 7.510 0.01 1 645 56 56 LYS HA H 4.137 0.01 1 646 56 56 LYS HB2 H 1.865 0.01 2 647 56 56 LYS HB3 H 1.476 0.01 2 648 56 56 LYS HD2 H 1.628 0.01 2 649 56 56 LYS HD3 H 1.628 0.01 2 650 56 56 LYS HE2 H 2.839 0.01 2 651 56 56 LYS HE3 H 2.839 0.01 2 652 56 56 LYS HG2 H 1.129 0.01 2 653 56 56 LYS HG3 H 1.253 0.01 2 654 56 56 LYS C C 174.600 0.080 1 655 56 56 LYS CA C 56.470 0.200 1 656 56 56 LYS CB C 33.150 0.200 1 657 56 56 LYS CD C 29.280 0.200 1 658 56 56 LYS CE C 42.390 0.200 1 659 56 56 LYS CG C 25.651 0.200 1 660 56 56 LYS N N 121.560 0.200 1 661 57 57 LYS H H 7.872 0.01 1 662 57 57 LYS HA H 5.243 0.01 1 663 57 57 LYS HB2 H 1.464 0.01 2 664 57 57 LYS HB3 H 1.439 0.01 2 665 57 57 LYS HD2 H 1.459 0.01 2 666 57 57 LYS HD3 H 1.552 0.01 2 667 57 57 LYS HE2 H 2.764 0.01 2 668 57 57 LYS HE3 H 2.764 0.01 2 669 57 57 LYS HG2 H 1.174 0.01 2 670 57 57 LYS HG3 H 1.209 0.01 2 671 57 57 LYS C C 175.490 0.080 1 672 57 57 LYS CA C 54.850 0.200 1 673 57 57 LYS CB C 35.554 0.200 1 674 57 57 LYS CD C 29.446 0.200 1 675 57 57 LYS CE C 42.097 0.200 1 676 57 57 LYS CG C 25.175 0.200 1 677 57 57 LYS N N 121.580 0.200 1 678 58 58 TYR H H 9.231 0.01 1 679 58 58 TYR HA H 4.580 0.01 1 680 58 58 TYR HB2 H 2.661 0.01 2 681 58 58 TYR HB3 H 2.416 0.01 2 682 58 58 TYR HD1 H 6.875 0.01 3 683 58 58 TYR HD2 H 6.875 0.01 3 684 58 58 TYR HE1 H 6.707 0.01 3 685 58 58 TYR HE2 H 6.707 0.01 3 686 58 58 TYR C C 174.460 0.080 1 687 58 58 TYR CA C 56.570 0.200 1 688 58 58 TYR CB C 41.270 0.200 1 689 58 58 TYR CD1 C 133.036 0.200 3 690 58 58 TYR CE1 C 118.245 0.200 3 691 58 58 TYR N N 123.400 0.200 1 692 59 59 VAL H H 8.487 0.01 1 693 59 59 VAL HA H 4.720 0.01 1 694 59 59 VAL HB H 1.872 0.01 1 695 59 59 VAL HG1 H 0.833 0.01 2 696 59 59 VAL HG2 H 0.733 0.01 2 697 59 59 VAL C C 175.050 0.080 1 698 59 59 VAL CA C 62.140 0.200 1 699 59 59 VAL CB C 32.709 0.200 1 700 59 59 VAL CG1 C 21.539 0.200 2 701 59 59 VAL CG2 C 21.516 0.200 2 702 59 59 VAL N N 123.920 0.200 1 703 60 60 ILE H H 8.896 0.01 1 704 60 60 ILE HA H 4.535 0.01 1 705 60 60 ILE HB H 1.498 0.01 1 706 60 60 ILE HD1 H 0.326 0.01 1 707 60 60 ILE HG12 H 1.182 0.01 2 708 60 60 ILE HG13 H 0.753 0.01 2 709 60 60 ILE HG2 H 0.627 0.01 1 710 60 60 ILE C C 173.680 0.080 1 711 60 60 ILE CA C 59.610 0.200 1 712 60 60 ILE CB C 40.953 0.200 1 713 60 60 ILE CD1 C 14.021 0.200 1 714 60 60 ILE CG1 C 27.160 0.200 1 715 60 60 ILE CG2 C 18.446 0.200 1 716 60 60 ILE N N 125.750 0.200 1 717 61 61 GLU H H 9.330 0.01 1 718 61 61 GLU HA H 5.020 0.01 1 719 61 61 GLU HB2 H 1.958 0.01 2 720 61 61 GLU HB3 H 1.935 0.01 2 721 61 61 GLU HG2 H 2.099 0.01 2 722 61 61 GLU HG3 H 2.024 0.01 2 723 61 61 GLU C C 173.750 0.080 1 724 61 61 GLU CA C 53.920 0.200 1 725 61 61 GLU CB C 34.725 0.200 1 726 61 61 GLU CG C 35.066 0.200 1 727 61 61 GLU N N 123.510 0.200 1 728 62 62 LYS H H 7.343 0.01 1 729 62 62 LYS HA H 3.448 0.01 1 730 62 62 LYS HB2 H 1.686 0.01 2 731 62 62 LYS HB3 H 1.686 0.01 2 732 62 62 LYS HD2 H 1.751 0.01 2 733 62 62 LYS HD3 H 1.669 0.01 2 734 62 62 LYS HE2 H 3.010 0.01 2 735 62 62 LYS HE3 H 3.046 0.01 2 736 62 62 LYS HG2 H 1.371 0.01 2 737 62 62 LYS HG3 H 1.117 0.01 2 738 62 62 LYS C C 176.600 0.080 1 739 62 62 LYS CA C 58.100 0.200 1 740 62 62 LYS CB C 33.612 0.200 1 741 62 62 LYS CD C 30.232 0.200 1 742 62 62 LYS CE C 42.317 0.200 1 743 62 62 LYS CG C 24.181 0.200 1 744 62 62 LYS N N 117.940 0.200 1 745 63 63 GLY H H 8.959 0.01 1 746 63 63 GLY HA2 H 3.597 0.01 2 747 63 63 GLY HA3 H 4.362 0.01 2 748 63 63 GLY C C 173.780 0.080 1 749 63 63 GLY CA C 44.764 0.200 1 750 63 63 GLY N N 116.060 0.200 1 751 64 64 ASP H H 7.990 0.01 1 752 64 64 ASP HA H 5.005 0.01 1 753 64 64 ASP HB2 H 2.694 0.01 2 754 64 64 ASP HB3 H 2.218 0.01 2 755 64 64 ASP C C 174.510 0.080 1 756 64 64 ASP CA C 55.200 0.200 1 757 64 64 ASP CB C 42.115 0.200 1 758 64 64 ASP N N 120.920 0.200 1 759 65 65 LEU H H 9.074 0.01 1 760 65 65 LEU HA H 5.600 0.01 1 761 65 65 LEU HB2 H 2.047 0.01 2 762 65 65 LEU HB3 H 1.051 0.01 2 763 65 65 LEU HD1 H 0.862 0.01 2 764 65 65 LEU HD2 H 0.694 0.01 2 765 65 65 LEU HG H 1.426 0.01 1 766 65 65 LEU C C 175.800 0.080 1 767 65 65 LEU CA C 53.570 0.200 1 768 65 65 LEU CB C 45.660 0.200 1 769 65 65 LEU CD1 C 24.822 0.200 2 770 65 65 LEU CD2 C 27.009 0.200 2 771 65 65 LEU CG C 27.421 0.200 1 772 65 65 LEU N N 123.160 0.200 1 773 66 66 VAL H H 9.677 0.01 1 774 66 66 VAL HA H 4.941 0.01 1 775 66 66 VAL HB H 1.963 0.01 1 776 66 66 VAL HG1 H -0.104 0.01 2 777 66 66 VAL HG2 H 0.708 0.01 2 778 66 66 VAL C C 175.160 0.080 1 779 66 66 VAL CA C 60.480 0.200 1 780 66 66 VAL CB C 34.552 0.200 1 781 66 66 VAL CG1 C 22.264 0.200 2 782 66 66 VAL CG2 C 22.415 0.200 2 783 66 66 VAL N N 130.590 0.200 1 784 67 67 THR H H 8.918 0.01 1 785 67 67 THR HA H 5.394 0.01 1 786 67 67 THR HB H 3.781 0.01 1 787 67 67 THR HG2 H 1.104 0.01 1 788 67 67 THR C C 173.210 0.080 1 789 67 67 THR CA C 61.820 0.200 1 790 67 67 THR CB C 70.730 0.200 1 791 67 67 THR CG2 C 20.714 0.200 1 792 67 67 THR N N 121.587 0.200 1 793 68 68 PHE H H 9.720 0.01 1 794 68 68 PHE HA H 4.447 0.01 1 795 68 68 PHE HB2 H 1.287 0.01 2 796 68 68 PHE HB3 H 2.067 0.01 2 797 68 68 PHE HD1 H 6.606 0.01 3 798 68 68 PHE HD2 H 6.606 0.01 3 799 68 68 PHE HE1 H 6.847 0.01 3 800 68 68 PHE HE2 H 6.847 0.01 3 801 68 68 PHE HZ H 6.485 0.01 1 802 68 68 PHE CA C 54.060 0.200 1 803 68 68 PHE CB C 39.677 0.200 1 804 68 68 PHE CD1 C 132.342 0.200 3 805 68 68 PHE CE1 C 130.386 0.200 3 806 68 68 PHE CZ C 128.624 0.200 1 807 68 68 PHE N N 128.960 0.200 1 808 69 69 PRO HA H 4.633 0.01 1 809 69 69 PRO HB2 H 2.027 0.01 2 810 69 69 PRO HB3 H 2.027 0.01 2 811 69 69 PRO HD2 H 3.710 0.01 2 812 69 69 PRO HD3 H 3.430 0.01 2 813 69 69 PRO HG2 H 2.061 0.01 2 814 69 69 PRO HG3 H 1.882 0.01 2 815 69 69 PRO C C 174.720 0.080 1 816 69 69 PRO CA C 60.990 0.200 1 817 69 69 PRO CB C 32.173 0.200 1 818 69 69 PRO CD C 50.848 0.200 1 819 69 69 PRO CG C 27.246 0.200 1 820 70 70 LYS H H 7.304 0.01 1 821 70 70 LYS HA H 3.384 0.01 1 822 70 70 LYS HB2 H 1.306 0.01 2 823 70 70 LYS HB3 H 1.212 0.01 2 824 70 70 LYS HD2 H 1.523 0.01 2 825 70 70 LYS HD3 H 1.488 0.01 2 826 70 70 LYS HE2 H 2.882 0.01 2 827 70 70 LYS HE3 H 2.882 0.01 2 828 70 70 LYS HG2 H 0.886 0.01 2 829 70 70 LYS HG3 H 1.001 0.01 2 830 70 70 LYS C C 177.130 0.080 1 831 70 70 LYS CA C 57.150 0.200 1 832 70 70 LYS CB C 33.133 0.200 1 833 70 70 LYS CD C 29.939 0.200 1 834 70 70 LYS CE C 42.241 0.200 1 835 70 70 LYS CG C 24.446 0.200 1 836 70 70 LYS N N 119.440 0.200 1 837 71 71 GLY H H 9.368 0.01 1 838 71 71 GLY HA2 H 3.504 0.01 2 839 71 71 GLY HA3 H 4.298 0.01 2 840 71 71 GLY C C 174.040 0.080 1 841 71 71 GLY CA C 44.285 0.200 1 842 71 71 GLY N N 115.110 0.200 1 843 72 72 LEU H H 7.615 0.01 1 844 72 72 LEU HA H 4.354 0.01 1 845 72 72 LEU HB2 H 2.119 0.01 2 846 72 72 LEU HB3 H 1.552 0.01 2 847 72 72 LEU HD1 H 0.909 0.01 2 848 72 72 LEU HD2 H 1.071 0.01 2 849 72 72 LEU HG H 1.525 0.01 1 850 72 72 LEU C C 174.470 0.080 1 851 72 72 LEU CA C 56.030 0.200 1 852 72 72 LEU CB C 42.790 0.200 1 853 72 72 LEU CD1 C 27.881 0.200 2 854 72 72 LEU CD2 C 24.739 0.200 2 855 72 72 LEU CG C 27.440 0.200 1 856 72 72 LEU N N 122.850 0.200 1 857 73 73 ARG H H 8.495 0.01 1 858 73 73 ARG HA H 5.252 0.01 1 859 73 73 ARG HB2 H 1.793 0.01 2 860 73 73 ARG HB3 H 1.924 0.01 2 861 73 73 ARG HD2 H 3.184 0.01 2 862 73 73 ARG HD3 H 3.184 0.01 2 863 73 73 ARG HE H 7.275 0.01 1 864 73 73 ARG HG2 H 1.538 0.01 2 865 73 73 ARG HG3 H 1.419 0.01 2 866 73 73 ARG C C 175.390 0.080 1 867 73 73 ARG CA C 55.410 0.200 1 868 73 73 ARG CB C 32.250 0.200 1 869 73 73 ARG CD C 43.489 0.200 1 870 73 73 ARG CG C 28.840 0.200 1 871 73 73 ARG N N 127.030 0.200 1 872 73 73 ARG NE N 84.094 0.200 1 873 74 74 CYS H H 9.021 0.01 1 874 74 74 CYS HA H 5.381 0.01 1 875 74 74 CYS HB2 H 3.021 0.01 2 876 74 74 CYS HB3 H 2.677 0.01 2 877 74 74 CYS C C 170.910 0.080 1 878 74 74 CYS CA C 56.030 0.200 1 879 74 74 CYS CB C 32.767 0.200 1 880 74 74 CYS N N 117.350 0.200 1 881 75 75 ARG H H 8.960 0.01 1 882 75 75 ARG HA H 5.140 0.01 1 883 75 75 ARG HB2 H 1.779 0.01 2 884 75 75 ARG HB3 H 1.693 0.01 2 885 75 75 ARG HD2 H 3.122 0.01 2 886 75 75 ARG HD3 H 3.038 0.01 2 887 75 75 ARG HE H 7.476 0.01 1 888 75 75 ARG HG2 H 1.433 0.01 2 889 75 75 ARG HG3 H 1.479 0.01 2 890 75 75 ARG C C 175.580 0.080 1 891 75 75 ARG CA C 55.510 0.200 1 892 75 75 ARG CB C 33.594 0.200 1 893 75 75 ARG CD C 43.589 0.200 1 894 75 75 ARG CG C 27.815 0.200 1 895 75 75 ARG N N 120.830 0.200 1 896 75 75 ARG NE N 84.192 0.200 1 897 76 76 TRP H H 9.265 0.01 1 898 76 76 TRP HA H 4.324 0.01 1 899 76 76 TRP HB2 H 2.162 0.01 2 900 76 76 TRP HB3 H 1.704 0.01 2 901 76 76 TRP HD1 H 6.986 0.01 1 902 76 76 TRP HE1 H 8.605 0.01 1 903 76 76 TRP HE3 H 7.240 0.01 1 904 76 76 TRP HH2 H 6.439 0.01 1 905 76 76 TRP HZ2 H 6.828 0.01 1 906 76 76 TRP HZ3 H 6.837 0.01 1 907 76 76 TRP C C 174.190 0.080 1 908 76 76 TRP CA C 57.980 0.200 1 909 76 76 TRP CB C 30.520 0.200 1 910 76 76 TRP CD1 C 123.581 0.200 1 911 76 76 TRP CE3 C 120.358 0.200 1 912 76 76 TRP CH2 C 120.185 0.200 1 913 76 76 TRP CZ2 C 116.382 0.200 1 914 76 76 TRP CZ3 C 120.129 0.200 1 915 76 76 TRP N N 127.150 0.200 1 916 76 76 TRP NE1 N 126.732 0.200 1 917 77 77 LYS H H 8.599 0.01 1 918 77 77 LYS HA H 4.771 0.01 1 919 77 77 LYS HB2 H 1.488 0.01 2 920 77 77 LYS HB3 H 2.080 0.01 2 921 77 77 LYS HD2 H 1.542 0.01 2 922 77 77 LYS HD3 H 1.615 0.01 2 923 77 77 LYS HE2 H 2.828 0.01 2 924 77 77 LYS HE3 H 2.828 0.01 2 925 77 77 LYS HG2 H 1.261 0.01 2 926 77 77 LYS HG3 H 1.096 0.01 2 927 77 77 LYS C C 174.860 0.080 1 928 77 77 LYS CA C 55.620 0.200 1 929 77 77 LYS CB C 34.860 0.200 1 930 77 77 LYS CD C 30.305 0.200 1 931 77 77 LYS CE C 42.168 0.200 1 932 77 77 LYS CG C 25.861 0.200 1 933 77 77 LYS N N 122.400 0.200 1 934 78 78 VAL H H 9.236 0.01 1 935 78 78 VAL HA H 4.029 0.01 1 936 78 78 VAL HB H 2.488 0.01 1 937 78 78 VAL HG1 H 0.888 0.01 2 938 78 78 VAL HG2 H 1.312 0.01 2 939 78 78 VAL C C 175.360 0.080 1 940 78 78 VAL CA C 63.920 0.200 1 941 78 78 VAL CB C 32.566 0.200 1 942 78 78 VAL CG1 C 23.008 0.200 2 943 78 78 VAL CG2 C 22.160 0.200 2 944 78 78 VAL N N 127.800 0.200 1 945 79 79 LEU H H 8.657 0.01 1 946 79 79 LEU HA H 4.330 0.01 1 947 79 79 LEU HB2 H 1.406 0.01 2 948 79 79 LEU HB3 H 1.609 0.01 2 949 79 79 LEU HD1 H 0.880 0.01 2 950 79 79 LEU HD2 H 0.762 0.01 2 951 79 79 LEU HG H 0.796 0.01 1 952 79 79 LEU C C 177.750 0.080 1 953 79 79 LEU CA C 56.220 0.200 1 954 79 79 LEU CB C 43.676 0.200 1 955 79 79 LEU CD1 C 23.122 0.200 2 956 79 79 LEU CD2 C 23.180 0.200 2 957 79 79 LEU CG C 25.891 0.200 1 958 79 79 LEU N N 129.300 0.200 1 959 80 80 GLU H H 7.975 0.01 1 960 80 80 GLU HA H 4.565 0.01 1 961 80 80 GLU HB2 H 2.034 0.01 2 962 80 80 GLU HB3 H 1.581 0.01 2 963 80 80 GLU HG2 H 2.071 0.01 2 964 80 80 GLU HG3 H 2.285 0.01 2 965 80 80 GLU CA C 53.540 0.200 1 966 80 80 GLU CB C 32.154 0.200 1 967 80 80 GLU CG C 35.910 0.200 1 968 80 80 GLU N N 119.070 0.200 1 969 81 81 PRO HA H 4.034 0.01 1 970 81 81 PRO HB2 H 2.228 0.01 2 971 81 81 PRO HB3 H 1.835 0.01 2 972 81 81 PRO HD2 H 3.643 0.01 2 973 81 81 PRO HD3 H 3.643 0.01 2 974 81 81 PRO HG2 H 1.971 0.01 2 975 81 81 PRO HG3 H 2.126 0.01 2 976 81 81 PRO C C 175.570 0.080 1 977 81 81 PRO CA C 64.800 0.200 1 978 81 81 PRO CB C 32.436 0.200 1 979 81 81 PRO CD C 50.825 0.200 1 980 81 81 PRO CG C 27.981 0.200 1 981 82 82 VAL H H 8.335 0.01 1 982 82 82 VAL HA H 5.162 0.01 1 983 82 82 VAL HB H 2.039 0.01 1 984 82 82 VAL HG1 H 1.236 0.01 2 985 82 82 VAL HG2 H 1.279 0.01 2 986 82 82 VAL C C 175.040 0.080 1 987 82 82 VAL CA C 58.790 0.200 1 988 82 82 VAL CB C 35.809 0.200 1 989 82 82 VAL CG1 C 22.430 0.200 2 990 82 82 VAL CG2 C 23.492 0.200 2 991 82 82 VAL N N 122.330 0.200 1 992 83 83 ARG H H 8.193 0.01 1 993 83 83 ARG HA H 5.207 0.01 1 994 83 83 ARG HB2 H 1.650 0.01 2 995 83 83 ARG HB3 H 1.561 0.01 2 996 83 83 ARG HD2 H 3.122 0.01 2 997 83 83 ARG HD3 H 3.034 0.01 2 998 83 83 ARG HE H 7.661 0.01 1 999 83 83 ARG HG2 H 1.532 0.01 2 1000 83 83 ARG HG3 H 1.412 0.01 2 1001 83 83 ARG C C 175.090 0.080 1 1002 83 83 ARG CA C 55.620 0.200 1 1003 83 83 ARG CB C 34.386 0.200 1 1004 83 83 ARG CD C 43.546 0.200 1 1005 83 83 ARG CG C 28.910 0.200 1 1006 83 83 ARG N N 125.390 0.200 1 1007 83 83 ARG NE N 85.285 0.200 1 1008 84 84 LYS H H 9.740 0.01 1 1009 84 84 LYS HA H 5.818 0.01 1 1010 84 84 LYS HB2 H 1.652 0.01 2 1011 84 84 LYS HB3 H 2.043 0.01 2 1012 84 84 LYS HD2 H 2.030 0.01 2 1013 84 84 LYS HD3 H 1.272 0.01 2 1014 84 84 LYS HG2 H 2.025 0.01 2 1015 84 84 LYS HG3 H 2.025 0.01 2 1016 84 84 LYS C C 174.610 0.080 1 1017 84 84 LYS CA C 53.870 0.200 1 1018 84 84 LYS CB C 37.133 0.200 1 1019 84 84 LYS CD C 26.032 0.200 1 1020 84 84 LYS CG C 25.766 0.200 1 1021 84 84 LYS N N 122.170 0.200 1 1022 85 85 HIS H H 8.882 0.01 1 1023 85 85 HIS HA H 5.993 0.01 1 1024 85 85 HIS HB2 H 3.045 0.01 2 1025 85 85 HIS HB3 H 3.650 0.01 2 1026 85 85 HIS HD2 H 6.994 0.01 1 1027 85 85 HIS HE1 H 7.750 0.01 1 1028 85 85 HIS C C 177.390 0.080 1 1029 85 85 HIS CA C 55.770 0.200 1 1030 85 85 HIS CB C 33.020 0.200 1 1031 85 85 HIS CD2 C 119.688 0.200 1 1032 85 85 HIS CE1 C 139.921 0.200 1 1033 85 85 HIS N N 122.010 0.200 1 1034 86 86 TYR H H 9.064 0.01 1 1035 86 86 TYR HA H 5.898 0.01 1 1036 86 86 TYR HB2 H 2.953 0.01 2 1037 86 86 TYR HB3 H 2.579 0.01 2 1038 86 86 TYR HD1 H 6.756 0.01 3 1039 86 86 TYR HD2 H 6.756 0.01 3 1040 86 86 TYR HE1 H 6.574 0.01 3 1041 86 86 TYR HE2 H 6.574 0.01 3 1042 86 86 TYR C C 170.830 0.080 1 1043 86 86 TYR CA C 56.770 0.200 1 1044 86 86 TYR CB C 43.420 0.200 1 1045 86 86 TYR CD1 C 133.179 0.200 3 1046 86 86 TYR CE1 C 117.888 0.200 3 1047 86 86 TYR N N 120.560 0.200 1 1048 87 87 ASN H H 8.743 0.01 1 1049 87 87 ASN HA H 4.330 0.01 1 1050 87 87 ASN HB2 H 1.333 0.01 2 1051 87 87 ASN HB3 H -0.116 0.01 2 1052 87 87 ASN HD21 H 6.497 0.01 2 1053 87 87 ASN HD22 H 6.413 0.01 2 1054 87 87 ASN C C 173.230 0.080 1 1055 87 87 ASN CA C 52.160 0.200 1 1056 87 87 ASN CB C 40.323 0.200 1 1057 87 87 ASN N N 118.720 0.200 1 1058 87 87 ASN ND2 N 111.053 0.200 1 1059 88 88 LEU H H 7.798 0.01 1 1060 88 88 LEU HA H 5.191 0.01 1 1061 88 88 LEU HB2 H 1.605 0.01 2 1062 88 88 LEU HB3 H 1.752 0.01 2 1063 88 88 LEU HD1 H 0.996 0.01 2 1064 88 88 LEU HD2 H 0.867 0.01 2 1065 88 88 LEU HG H 1.788 0.01 1 1066 88 88 LEU C C 176.500 0.080 1 1067 88 88 LEU CA C 53.680 0.200 1 1068 88 88 LEU CB C 41.497 0.200 1 1069 88 88 LEU CD1 C 25.550 0.200 2 1070 88 88 LEU CD2 C 22.292 0.200 2 1071 88 88 LEU CG C 27.158 0.200 1 1072 88 88 LEU N N 125.520 0.200 1 1073 89 89 PHE H H 7.803 0.01 1 1074 89 89 PHE HA H 4.535 0.01 1 1075 89 89 PHE HB2 H 2.970 0.01 2 1076 89 89 PHE HB3 H 2.837 0.01 2 1077 89 89 PHE HD1 H 6.973 0.01 3 1078 89 89 PHE HD2 H 6.973 0.01 3 1079 89 89 PHE HE1 H 7.292 0.01 3 1080 89 89 PHE HE2 H 7.292 0.01 3 1081 89 89 PHE HZ H 6.963 0.01 1 1082 89 89 PHE CA C 58.250 0.200 1 1083 89 89 PHE CB C 39.933 0.200 1 1084 89 89 PHE CD1 C 132.829 0.200 3 1085 89 89 PHE CE1 C 131.507 0.200 3 1086 89 89 PHE CZ C 129.851 0.200 1 1087 89 89 PHE N N 124.420 0.200 1 stop_ save_