data_16068 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; gp16 ; _BMRB_accession_number 16068 _BMRB_flat_file_name bmr16068.str _Entry_type original _Submission_date 2008-12-18 _Accession_date 2008-12-18 _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 Gallopin Matthieu . . 2 Gilquin Bernard . . 3 Zinn-Justin Sophie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 389 "13C chemical shifts" 357 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-06-01 update BMRB 'complete entry citation' 2009-05-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of bacteriophage SPP1 head-to-tail connection reveals mechanism for viral DNA gating' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19433794 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lhuillier Sophie . . 2 Gallopin Matthieu . . 3 Gilquin Bernard . . 4 Brasiles Sandrine . . 5 Lancelot Nathalie . . 6 Letellier Guillaume . . 7 Gilles Mathilde . . 8 Dethan Guillaume . . 9 Orlova Elena V. . 10 Couprie Joel . . 11 Tavares Paulo . . 12 Zinn-Justin Sophie . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 106 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8507 _Page_last 8512 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gp16 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gp16 $gp16 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_gp16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp16 _Molecular_mass 12615.187 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MYEEFRDVITFQSYVEQSNG EGGKTYKWVDEFTAAAHVQP ISQEEYYKAQQLQTPIGYNI YTPYDDRIDKKMRVIYRGKI VTFIGDPVDLSGLQEITRIK GKEDGAYVG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 GLU 4 GLU 5 PHE 6 ARG 7 ASP 8 VAL 9 ILE 10 THR 11 PHE 12 GLN 13 SER 14 TYR 15 VAL 16 GLU 17 GLN 18 SER 19 ASN 20 GLY 21 GLU 22 GLY 23 GLY 24 LYS 25 THR 26 TYR 27 LYS 28 TRP 29 VAL 30 ASP 31 GLU 32 PHE 33 THR 34 ALA 35 ALA 36 ALA 37 HIS 38 VAL 39 GLN 40 PRO 41 ILE 42 SER 43 GLN 44 GLU 45 GLU 46 TYR 47 TYR 48 LYS 49 ALA 50 GLN 51 GLN 52 LEU 53 GLN 54 THR 55 PRO 56 ILE 57 GLY 58 TYR 59 ASN 60 ILE 61 TYR 62 THR 63 PRO 64 TYR 65 ASP 66 ASP 67 ARG 68 ILE 69 ASP 70 LYS 71 LYS 72 MET 73 ARG 74 VAL 75 ILE 76 TYR 77 ARG 78 GLY 79 LYS 80 ILE 81 VAL 82 THR 83 PHE 84 ILE 85 GLY 86 ASP 87 PRO 88 VAL 89 ASP 90 LEU 91 SER 92 GLY 93 LEU 94 GLN 95 GLU 96 ILE 97 THR 98 ARG 99 ILE 100 LYS 101 GLY 102 LYS 103 GLU 104 ASP 105 GLY 106 ALA 107 TYR 108 VAL 109 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2KCA Gp16 100.00 109 100.00 100.00 3.62e-72 PDB 5A20 "Structure Of Bacteriophage Spp1 Head-to-tail Interface Filled With Dna And Tape Measure Protein" 100.00 109 100.00 100.00 3.62e-72 PDB 5A21 "Structure Of Bacteriophage Spp1 Head-to-tail Interface Without Dna And Tape Measure Protein" 100.00 109 100.00 100.00 3.62e-72 EMBL CAA66547 "unnamed protein product [Bacillus phage SPP1]" 100.00 109 99.08 99.08 5.24e-71 REF NP_690677 "hypothetical protein SPP1p026 [Bacillus phage SPP1]" 100.00 109 99.08 99.08 5.24e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gp16 'Bacillus phage SPP1' 10724 Viruses . Bacteriophage SPP1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $gp16 'recombinant technology' . Escherichia coli BL21 DE3 pLysS 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 $gp16 0.35 mM 'natural abundance' HEPES 5 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp16 0.35 mM '[U-100% 15N]' HEPES 5 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp16 0.35 mM '[U-100% 13C; U-100% 15N]' HEPES 5 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp16 0.35 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' HEPES 5 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_INCA _Saveframe_category software _Name INCA _Version . loop_ _Vendor _Address _Electronic_address 'Bernard Gilquin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance 2' _Field_strength 600 _Details 'wtih cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance 2' _Field_strength 700 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1H-2H_exchange_experiments_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-2H exchange experiments' _Sample_label $sample_2 save_ save_3D_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_1H-15N_nOe_transfer_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N nOe transfer' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_3 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label $sample_3 save_ save_3D_HBHACONH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACONH' _Sample_label $sample_3 save_ save_3D_HCCH_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _Sample_label $sample_3 save_ save_3D_HCCH_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_4 save_ save_HNCACO_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_4 save_ save_HNCOCACB_17 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCACB _Sample_label $sample_4 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' 0.3 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144954 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 TSP N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329112 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNHA' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D HNCA' '3D HNCACO' '3D CBCACONH' '3D HCCH COSY' '3D HCCH TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name gp16 _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 35 1 MET H H 7.977 0.02 1 2 35 1 MET HA H 4.073 0.02 1 3 35 1 MET HB2 H 2.180 0.02 1 4 35 1 MET HB3 H 1.740 0.02 1 5 35 1 MET C C 175.700 0.10 1 6 35 1 MET CA C 56.519 0.10 1 7 35 1 MET CB C 31.877 0.10 1 8 35 1 MET N N 120.632 0.10 1 9 36 2 TYR H H 7.537 0.02 1 10 36 2 TYR HA H 3.945 0.02 1 11 36 2 TYR HB2 H 2.720 0.02 1 12 36 2 TYR HB3 H 2.630 0.02 1 13 36 2 TYR HD1 H 6.770 0.02 1 14 36 2 TYR HE1 H 6.640 0.02 1 15 36 2 TYR C C 176.000 0.10 1 16 36 2 TYR CA C 57.871 0.10 1 17 36 2 TYR CB C 37.248 0.10 1 18 36 2 TYR N N 117.048 0.10 1 19 37 3 GLU H H 7.718 0.02 1 20 37 3 GLU HA H 4.025 0.02 1 21 37 3 GLU HB2 H 1.910 0.02 1 22 37 3 GLU HB3 H 1.730 0.02 1 23 37 3 GLU HG2 H 2.100 0.02 1 24 37 3 GLU C C 176.100 0.10 1 25 37 3 GLU CA C 56.788 0.10 1 26 37 3 GLU CB C 29.527 0.10 1 27 37 3 GLU CG C 35.700 0.10 1 28 37 3 GLU N N 118.925 0.10 1 29 38 4 GLU H H 7.866 0.02 1 30 38 4 GLU HA H 4.215 0.02 1 31 38 4 GLU HB2 H 1.790 0.02 1 32 38 4 GLU HB3 H 2.070 0.02 1 33 38 4 GLU HG2 H 1.980 0.02 1 34 38 4 GLU HG3 H 2.150 0.02 1 35 38 4 GLU C C 176.205 0.10 1 36 38 4 GLU CA C 55.595 0.10 1 37 38 4 GLU CB C 29.162 0.10 1 38 38 4 GLU N N 116.623 0.10 1 39 39 5 PHE H H 8.087 0.02 1 40 39 5 PHE HA H 4.780 0.02 1 41 39 5 PHE HB2 H 3.250 0.02 1 42 39 5 PHE HB3 H 3.020 0.02 1 43 39 5 PHE HD1 H 7.160 0.02 1 44 39 5 PHE HE1 H 6.940 0.02 1 45 39 5 PHE HZ H 7.010 0.02 1 46 39 5 PHE C C 176.758 0.10 1 47 39 5 PHE CA C 54.914 0.10 1 48 39 5 PHE CB C 36.531 0.10 1 49 39 5 PHE N N 121.852 0.10 1 50 40 6 ARG HA H 4.515 0.02 1 51 40 6 ARG C C 176.376 0.10 1 52 40 6 ARG CA C 56.288 0.10 1 53 40 6 ARG CB C 31.100 0.10 1 54 41 7 ASP H H 8.851 0.02 1 55 41 7 ASP HA H 5.182 0.02 1 56 41 7 ASP HB2 H 2.590 0.02 1 57 41 7 ASP C C 175.379 0.10 1 58 41 7 ASP CA C 53.324 0.10 1 59 41 7 ASP CB C 44.292 0.10 1 60 41 7 ASP N N 119.795 0.10 1 61 42 8 VAL H H 8.580 0.02 1 62 42 8 VAL HA H 4.856 0.02 1 63 42 8 VAL HB H 1.890 0.02 1 64 42 8 VAL HG1 H 0.910 0.02 1 65 42 8 VAL HG2 H 0.860 0.02 1 66 42 8 VAL C C 175.170 0.10 1 67 42 8 VAL CA C 61.398 0.10 1 68 42 8 VAL CB C 33.643 0.10 1 69 42 8 VAL CG1 C 20.300 0.10 1 70 42 8 VAL CG2 C 20.700 0.10 1 71 42 8 VAL N N 120.042 0.10 1 72 43 9 ILE H H 8.765 0.02 1 73 43 9 ILE HA H 4.939 0.02 1 74 43 9 ILE HB H 1.550 0.02 1 75 43 9 ILE C C 173.755 0.10 1 76 43 9 ILE CA C 58.528 0.10 1 77 43 9 ILE CB C 40.437 0.10 1 78 43 9 ILE N N 117.778 0.10 1 79 44 10 THR H H 7.834 0.02 1 80 44 10 THR HA H 4.709 0.02 1 81 44 10 THR HB H 3.610 0.02 1 82 44 10 THR HG2 H 0.970 0.02 1 83 44 10 THR C C 173.691 0.10 1 84 44 10 THR CA C 61.662 0.10 1 85 44 10 THR CB C 70.906 0.10 1 86 44 10 THR CG2 C 20.300 0.10 1 87 44 10 THR N N 116.613 0.10 1 88 45 11 PHE H H 8.821 0.02 1 89 45 11 PHE HA H 4.807 0.02 1 90 45 11 PHE C C 175.619 0.10 1 91 45 11 PHE CA C 57.779 0.10 1 92 45 11 PHE CB C 39.649 0.10 1 93 45 11 PHE N N 125.155 0.10 1 94 46 12 GLN H H 9.103 0.02 1 95 46 12 GLN HA H 5.573 0.02 1 96 46 12 GLN HB2 H 2.110 0.02 1 97 46 12 GLN HB3 H 1.890 0.02 1 98 46 12 GLN HG2 H 2.220 0.02 1 99 46 12 GLN C C 175.011 0.10 1 100 46 12 GLN CA C 54.423 0.10 1 101 46 12 GLN CB C 34.467 0.10 1 102 46 12 GLN N N 119.069 0.10 1 103 47 13 SER H H 8.730 0.02 1 104 47 13 SER HA H 5.229 0.02 1 105 47 13 SER HB2 H 3.680 0.02 1 106 47 13 SER C C 171.559 0.10 1 107 47 13 SER CA C 56.514 0.10 1 108 47 13 SER CB C 66.075 0.10 1 109 47 13 SER N N 114.734 0.10 1 110 48 14 TYR H H 8.544 0.02 1 111 48 14 TYR HA H 4.256 0.02 1 112 48 14 TYR HB2 H 2.120 0.02 1 113 48 14 TYR HB3 H 0.460 0.02 1 114 48 14 TYR HD1 H 5.770 0.02 1 115 48 14 TYR HE1 H 6.260 0.02 1 116 48 14 TYR C C 175.437 0.10 1 117 48 14 TYR CA C 56.137 0.10 1 118 48 14 TYR CB C 36.242 0.10 1 119 48 14 TYR CD1 C 132.300 0.10 1 120 48 14 TYR CE1 C 117.100 0.10 1 121 48 14 TYR N N 126.962 0.10 1 122 49 15 VAL H H 8.537 0.02 1 123 49 15 VAL HA H 4.360 0.02 1 124 49 15 VAL HB H 1.900 0.02 1 125 49 15 VAL HG1 H 0.760 0.02 1 126 49 15 VAL C C 174.600 0.10 1 127 49 15 VAL CA C 62.600 0.10 1 128 49 15 VAL CB C 35.100 0.10 1 129 49 15 VAL CG1 C 19.800 0.10 1 130 49 15 VAL N N 123.837 0.10 1 131 50 16 GLU H H 8.296 0.02 1 132 50 16 GLU HA H 3.702 0.02 1 133 50 16 GLU HB2 H 1.680 0.02 1 134 50 16 GLU HB3 H 1.570 0.02 1 135 50 16 GLU HG2 H 1.800 0.02 1 136 50 16 GLU C C 175.947 0.10 1 137 50 16 GLU CA C 55.400 0.10 1 138 50 16 GLU CB C 30.100 0.10 1 139 50 16 GLU N N 124.989 0.10 1 140 51 17 GLN H H 8.529 0.02 1 141 51 17 GLN HA H 4.415 0.02 1 142 51 17 GLN HB2 H 1.940 0.02 1 143 51 17 GLN HB3 H 1.730 0.02 1 144 51 17 GLN HG2 H 2.080 0.02 1 145 51 17 GLN C C 175.122 0.10 1 146 51 17 GLN CA C 54.060 0.10 1 147 51 17 GLN CB C 29.943 0.10 1 148 51 17 GLN CG C 33.300 0.10 1 149 51 17 GLN N N 124.656 0.10 1 150 52 18 SER HA H 4.420 0.02 1 151 52 18 SER C C 173.505 0.10 1 152 52 18 SER CA C 58.279 0.10 1 153 52 18 SER CB C 63.835 0.10 1 154 53 19 ASN H H 8.109 0.02 1 155 53 19 ASN HA H 4.399 0.02 1 156 53 19 ASN HB2 H 2.700 0.02 1 157 53 19 ASN HB3 H 2.370 0.02 1 158 53 19 ASN C C 179.837 0.10 1 159 53 19 ASN CA C 54.664 0.10 1 160 53 19 ASN CB C 39.983 0.10 1 161 53 19 ASN N N 126.199 0.10 1 162 54 20 GLY H H 8.166 0.02 1 163 54 20 GLY HA2 H 3.911 0.02 1 164 54 20 GLY C C 174.876 0.10 1 165 54 20 GLY CA C 45.206 0.10 1 166 54 20 GLY N N 113.067 0.10 1 167 56 22 GLY CA C 45.279 0.10 1 168 57 23 GLY H H 8.235 0.02 1 169 57 23 GLY HA2 H 3.929 0.02 1 170 57 23 GLY C C 173.796 0.10 1 171 57 23 GLY CA C 45.348 0.10 1 172 57 23 GLY N N 108.389 0.10 1 173 58 24 LYS HA H 4.804 0.02 1 174 58 24 LYS C C 175.908 0.10 1 175 58 24 LYS CA C 54.833 0.10 1 176 58 24 LYS CB C 34.402 0.10 1 177 59 25 THR H H 8.413 0.02 1 178 59 25 THR HA H 4.482 0.02 1 179 59 25 THR HB H 4.010 0.02 1 180 59 25 THR HG2 H 1.060 0.02 1 181 59 25 THR C C 171.934 0.10 1 182 59 25 THR CA C 60.144 0.10 1 183 59 25 THR CB C 71.035 0.10 1 184 59 25 THR CG2 C 20.300 0.10 1 185 59 25 THR N N 115.947 0.10 1 186 60 26 TYR H H 8.182 0.02 1 187 60 26 TYR HA H 4.883 0.02 1 188 60 26 TYR HB2 H 2.330 0.02 1 189 60 26 TYR HB3 H 1.530 0.02 1 190 60 26 TYR HD1 H 6.530 0.02 1 191 60 26 TYR HE1 H 6.660 0.02 1 192 60 26 TYR C C 173.593 0.10 1 193 60 26 TYR CA C 54.043 0.10 1 194 60 26 TYR CB C 40.100 0.10 1 195 60 26 TYR CD1 C 132.700 0.10 1 196 60 26 TYR N N 121.985 0.10 1 197 61 27 LYS H H 8.385 0.02 1 198 61 27 LYS HA H 4.563 0.02 1 199 61 27 LYS C C 174.186 0.10 1 200 61 27 LYS CA C 54.589 0.10 1 201 61 27 LYS CB C 35.801 0.10 1 202 61 27 LYS N N 120.203 0.10 1 203 62 28 TRP H H 8.524 0.02 1 204 62 28 TRP HA H 5.361 0.02 1 205 62 28 TRP HB2 H 3.010 0.02 1 206 62 28 TRP HB3 H 2.890 0.02 1 207 62 28 TRP HD1 H 7.120 0.02 1 208 62 28 TRP HE1 H 9.740 0.02 1 209 62 28 TRP C C 176.934 0.10 1 210 62 28 TRP CA C 56.499 0.10 1 211 62 28 TRP CB C 29.300 0.10 1 212 62 28 TRP N N 122.913 0.10 1 213 62 28 TRP NE1 N 130.200 0.10 1 214 63 29 VAL H H 9.470 0.02 1 215 63 29 VAL HA H 4.626 0.02 1 216 63 29 VAL HB H 2.080 0.02 1 217 63 29 VAL HG1 H 0.900 0.02 1 218 63 29 VAL HG2 H 0.850 0.02 1 219 63 29 VAL C C 175.264 0.10 1 220 63 29 VAL CA C 59.163 0.10 1 221 63 29 VAL CB C 34.759 0.10 1 222 63 29 VAL CG1 C 20.800 0.10 1 223 63 29 VAL CG2 C 19.500 0.10 1 224 63 29 VAL N N 120.454 0.10 1 225 64 30 ASP H H 8.576 0.02 1 226 64 30 ASP HA H 4.386 0.02 1 227 64 30 ASP C C 174.186 0.10 1 228 64 30 ASP CA C 55.907 0.10 1 229 64 30 ASP CB C 39.942 0.10 1 230 64 30 ASP N N 123.588 0.10 1 231 65 31 GLU H H 9.482 0.02 1 232 65 31 GLU HA H 4.674 0.02 1 233 65 31 GLU HB2 H 2.170 0.02 1 234 65 31 GLU HB3 H 1.760 0.02 1 235 65 31 GLU HG2 H 2.350 0.02 1 236 65 31 GLU C C 176.000 0.10 1 237 65 31 GLU CA C 57.263 0.10 1 238 65 31 GLU CB C 30.200 0.10 1 239 65 31 GLU CG C 34.600 0.10 1 240 65 31 GLU N N 124.008 0.10 1 241 66 32 PHE H H 7.257 0.02 1 242 66 32 PHE HA H 4.940 0.02 1 243 66 32 PHE HB2 H 2.350 0.02 1 244 66 32 PHE C C 172.742 0.10 1 245 66 32 PHE CA C 56.316 0.10 1 246 66 32 PHE CB C 38.948 0.10 1 247 66 32 PHE N N 110.866 0.10 1 248 67 33 THR H H 8.603 0.02 1 249 67 33 THR HA H 5.377 0.02 1 250 67 33 THR HB H 4.000 0.02 1 251 67 33 THR HG2 H 1.210 0.02 1 252 67 33 THR C C 173.388 0.10 1 253 67 33 THR CA C 60.207 0.10 1 254 67 33 THR CB C 71.620 0.10 1 255 67 33 THR CG2 C 21.100 0.10 1 256 67 33 THR N N 114.847 0.10 1 257 68 34 ALA H H 9.185 0.02 1 258 68 34 ALA HA H 4.873 0.02 1 259 68 34 ALA HB H 1.510 0.02 1 260 68 34 ALA C C 174.999 0.10 1 261 68 34 ALA CA C 50.660 0.10 1 262 68 34 ALA CB C 23.911 0.10 1 263 68 34 ALA N N 125.817 0.10 1 264 69 35 ALA H H 8.347 0.02 1 265 69 35 ALA HA H 4.889 0.02 1 266 69 35 ALA HB H 1.490 0.02 1 267 69 35 ALA C C 176.937 0.10 1 268 69 35 ALA CA C 51.329 0.10 1 269 69 35 ALA CB C 19.210 0.10 1 270 69 35 ALA N N 122.342 0.10 1 271 70 36 ALA H H 8.468 0.02 1 272 70 36 ALA HA H 4.996 0.02 1 273 70 36 ALA HB H 0.980 0.02 1 274 70 36 ALA C C 175.102 0.10 1 275 70 36 ALA CA C 50.876 0.10 1 276 70 36 ALA CB C 23.556 0.10 1 277 70 36 ALA N N 120.267 0.10 1 278 71 37 HIS H H 9.136 0.02 1 279 71 37 HIS HA H 5.343 0.02 1 280 71 37 HIS HB2 H 3.080 0.02 1 281 71 37 HIS HB3 H 2.980 0.02 1 282 71 37 HIS C C 174.002 0.10 1 283 71 37 HIS CA C 54.803 0.10 1 284 71 37 HIS CB C 32.322 0.10 1 285 71 37 HIS N N 119.360 0.10 1 286 72 38 VAL H H 8.557 0.02 1 287 72 38 VAL HA H 4.174 0.02 1 288 72 38 VAL HB H 1.390 0.02 1 289 72 38 VAL HG1 H 0.050 0.02 1 290 72 38 VAL HG2 H -0.290 0.02 1 291 72 38 VAL C C 174.000 0.10 1 292 72 38 VAL CA C 61.587 0.10 1 293 72 38 VAL CB C 31.381 0.10 1 294 72 38 VAL CG1 C 19.900 0.10 1 295 72 38 VAL CG2 C 20.300 0.10 1 296 72 38 VAL N N 127.947 0.10 1 297 73 39 GLN H H 8.971 0.02 1 298 73 39 GLN HA H 5.019 0.02 1 299 73 39 GLN HB2 H 2.400 0.02 1 300 73 39 GLN HB3 H 1.960 0.02 1 301 73 39 GLN C C 173.260 0.10 1 302 73 39 GLN CA C 51.310 0.10 1 303 73 39 GLN CB C 30.955 0.10 1 304 73 39 GLN N N 127.985 0.10 1 305 74 40 PRO HA H 4.707 0.02 1 306 74 40 PRO HD3 H 3.990 0.02 1 307 74 40 PRO HG2 H 2.170 0.02 1 308 74 40 PRO HG3 H 2.030 0.02 1 309 74 40 PRO C C 3.820 0.10 1 310 74 40 PRO CA C 176.828 0.10 1 311 74 40 PRO CB C 62.215 0.10 1 312 74 40 PRO CG C 32.400 0.10 1 313 74 40 PRO N N 50.800 0.10 1 314 75 41 ILE H H 8.105 0.02 1 315 75 41 ILE HA H 4.074 0.02 1 316 75 41 ILE HB H 1.480 0.02 1 317 75 41 ILE HG12 H 0.790 0.02 1 318 75 41 ILE C C 175.881 0.10 1 319 75 41 ILE CA C 61.399 0.10 1 320 75 41 ILE CB C 38.214 0.10 1 321 75 41 ILE CG1 C 17.000 0.10 1 322 75 41 ILE N N 122.818 0.10 1 323 77 43 GLN HA H 4.267 0.02 1 324 77 43 GLN C C 176.255 0.10 1 325 77 43 GLN CA C 56.500 0.10 1 326 77 43 GLN CB C 29.100 0.10 1 327 78 44 GLU H H 8.458 0.02 1 328 78 44 GLU HA H 4.184 0.02 1 329 78 44 GLU HB2 H 1.890 0.02 1 330 78 44 GLU HG2 H 2.260 0.02 1 331 78 44 GLU C C 177.000 0.10 1 332 78 44 GLU CA C 57.400 0.10 1 333 78 44 GLU CB C 29.148 0.10 1 334 78 44 GLU CG C 35.900 0.10 1 335 78 44 GLU N N 120.627 0.10 1 336 79 45 GLU H H 8.283 0.02 1 337 79 45 GLU HA H 4.121 0.02 1 338 79 45 GLU HB2 H 1.890 0.02 1 339 79 45 GLU HG2 H 2.180 0.02 1 340 79 45 GLU C C 176.972 0.10 1 341 79 45 GLU CA C 57.106 0.10 1 342 79 45 GLU CB C 29.680 0.10 1 343 79 45 GLU CG C 36.000 0.10 1 344 79 45 GLU N N 119.997 0.10 1 345 80 46 TYR H H 7.961 0.02 1 346 80 46 TYR HA H 4.369 0.02 1 347 80 46 TYR HB2 H 2.940 0.02 1 348 80 46 TYR HD1 H 6.890 0.02 1 349 80 46 TYR C C 176.086 0.10 1 350 80 46 TYR CA C 58.284 0.10 1 351 80 46 TYR CB C 38.214 0.10 1 352 80 46 TYR N N 119.582 0.10 1 353 81 47 TYR H H 7.918 0.02 1 354 81 47 TYR HA H 4.399 0.02 1 355 81 47 TYR HB2 H 3.040 0.02 1 356 81 47 TYR HB3 H 2.970 0.02 1 357 81 47 TYR HD1 H 7.110 0.02 1 358 81 47 TYR C C 176.566 0.10 1 359 81 47 TYR CA C 58.479 0.10 1 360 81 47 TYR CB C 38.042 0.10 1 361 81 47 TYR N N 119.336 0.10 1 362 82 48 LYS HA H 4.090 0.02 1 363 82 48 LYS C C 176.894 0.10 1 364 82 48 LYS CA C 56.786 0.10 1 365 82 48 LYS CB C 32.306 0.10 1 366 83 49 ALA H H 7.999 0.02 1 367 83 49 ALA HA H 4.178 0.02 1 368 83 49 ALA HB H 1.400 0.02 1 369 83 49 ALA C C 178.193 0.10 1 370 83 49 ALA CA C 52.825 0.10 1 371 83 49 ALA CB C 18.200 0.10 1 372 83 49 ALA N N 122.394 0.10 1 373 84 50 GLN H H 8.006 0.02 1 374 84 50 GLN HA H 4.167 0.02 1 375 84 50 GLN HB2 H 2.120 0.02 1 376 84 50 GLN HB3 H 2.000 0.02 1 377 84 50 GLN HG2 H 2.320 0.02 1 378 84 50 GLN C C 176.200 0.10 1 379 84 50 GLN CA C 56.016 0.10 1 380 84 50 GLN CB C 28.467 0.10 1 381 84 50 GLN CG C 33.300 0.10 1 382 84 50 GLN N N 116.623 0.10 1 383 85 51 GLN H H 8.085 0.02 1 384 85 51 GLN HA H 4.223 0.02 1 385 85 51 GLN HB2 H 2.120 0.02 1 386 85 51 GLN HB3 H 2.000 0.02 1 387 85 51 GLN HG2 H 2.290 0.02 1 388 85 51 GLN CA C 56.393 0.10 1 389 85 51 GLN CB C 28.600 0.10 1 390 85 51 GLN CG C 33.600 0.10 1 391 85 51 GLN N N 118.681 0.10 1 392 87 53 GLN HA H 4.268 0.02 1 393 87 53 GLN C C 175.517 0.10 1 394 87 53 GLN CA C 55.821 0.10 1 395 87 53 GLN CB C 28.296 0.10 1 396 88 54 THR H H 7.950 0.02 1 397 88 54 THR HA H 4.540 0.02 1 398 88 54 THR HB H 4.090 0.02 1 399 88 54 THR HG2 H 1.160 0.02 1 400 88 54 THR C C 172.445 0.10 1 401 88 54 THR CA C 59.184 0.10 1 402 88 54 THR CB C 69.534 0.10 1 403 88 54 THR CG2 C 20.500 0.10 1 404 88 54 THR N N 116.337 0.10 1 405 89 55 PRO HA H 4.410 0.02 1 406 89 55 PRO HB2 H 1.810 0.02 1 407 89 55 PRO HD3 H 3.760 0.02 1 408 89 55 PRO HG2 H 1.970 0.02 1 409 89 55 PRO C C 3.600 0.10 1 410 89 55 PRO CA C 176.508 0.10 1 411 89 55 PRO CB C 62.325 0.10 1 412 89 55 PRO CD C 26.900 0.10 1 413 89 55 PRO CG C 31.672 0.10 1 414 89 55 PRO N N 50.400 0.10 1 415 90 56 ILE H H 8.247 0.02 1 416 90 56 ILE HA H 3.993 0.02 1 417 90 56 ILE HB H 1.690 0.02 1 418 90 56 ILE HG2 H 0.640 0.02 1 419 90 56 ILE C C 175.132 0.10 1 420 90 56 ILE CA C 60.718 0.10 1 421 90 56 ILE CB C 38.277 0.10 1 422 90 56 ILE CG2 C 17.100 0.10 1 423 90 56 ILE N N 121.921 0.10 1 424 91 57 GLY H H 7.820 0.02 1 425 91 57 GLY HA2 H 4.550 0.02 1 426 91 57 GLY HA3 H 3.640 0.02 1 427 91 57 GLY C C 172.184 0.10 1 428 91 57 GLY CA C 43.575 0.10 1 429 91 57 GLY N N 110.987 0.10 1 430 92 58 TYR H H 8.593 0.02 1 431 92 58 TYR HA H 5.166 0.02 1 432 92 58 TYR HB2 H 2.540 0.02 1 433 92 58 TYR HB3 H 1.900 0.02 1 434 92 58 TYR HD1 H 6.450 0.02 1 435 92 58 TYR HE1 H 6.660 0.02 1 436 92 58 TYR C C 175.122 0.10 1 437 92 58 TYR CA C 56.544 0.10 1 438 92 58 TYR CB C 43.819 0.10 1 439 92 58 TYR CD1 C 132.400 0.10 1 440 92 58 TYR CE1 C 117.600 0.10 1 441 92 58 TYR N N 116.307 0.10 1 442 93 59 ASN H H 8.964 0.02 1 443 93 59 ASN HA H 5.116 0.02 1 444 93 59 ASN HB2 H 2.760 0.02 1 445 93 59 ASN HB3 H 2.060 0.02 1 446 93 59 ASN C C 173.457 0.10 1 447 93 59 ASN CA C 52.717 0.10 1 448 93 59 ASN CB C 40.420 0.10 1 449 93 59 ASN N N 119.232 0.10 1 450 94 60 ILE H H 9.013 0.02 1 451 94 60 ILE HA H 4.383 0.02 1 452 94 60 ILE C C 173.370 0.10 1 453 94 60 ILE CA C 60.231 0.10 1 454 94 60 ILE CB C 38.728 0.10 1 455 94 60 ILE N N 123.021 0.10 1 456 95 61 TYR H H 8.867 0.02 1 457 95 61 TYR HA H 5.279 0.02 1 458 95 61 TYR HB2 H 2.880 0.02 1 459 95 61 TYR HB3 H 2.670 0.02 1 460 95 61 TYR HD1 H 6.980 0.02 1 461 95 61 TYR HE1 H 6.690 0.02 1 462 95 61 TYR C C 174.262 0.10 1 463 95 61 TYR CA C 55.732 0.10 1 464 95 61 TYR CB C 39.723 0.10 1 465 95 61 TYR CD1 C 133.000 0.10 1 466 95 61 TYR CE1 C 117.400 0.10 1 467 95 61 TYR N N 125.343 0.10 1 468 96 62 THR H H 8.998 0.02 1 469 96 62 THR HA H 4.889 0.02 1 470 96 62 THR HB H 3.830 0.02 1 471 96 62 THR HG2 H 1.060 0.02 1 472 96 62 THR C C 172.708 0.10 1 473 96 62 THR CA C 58.248 0.10 1 474 96 62 THR CB C 73.097 0.10 1 475 96 62 THR CG2 C 17.600 0.10 1 476 96 62 THR N N 119.223 0.10 1 477 97 63 PRO HA H 4.410 0.02 1 478 97 63 PRO HD3 H 3.780 0.02 1 479 97 63 PRO C C 3.190 0.10 1 480 97 63 PRO CA C 175.250 0.10 1 481 97 63 PRO CB C 63.642 0.10 1 482 97 63 PRO CG C 31.126 0.10 1 483 97 63 PRO N N 51.700 0.10 1 484 98 64 TYR H H 7.826 0.02 1 485 98 64 TYR HA H 4.265 0.02 1 486 98 64 TYR HB2 H 2.440 0.02 1 487 98 64 TYR HB3 H 2.350 0.02 1 488 98 64 TYR HD1 H 6.840 0.02 1 489 98 64 TYR HE1 H 6.740 0.02 1 490 98 64 TYR C C 175.150 0.10 1 491 98 64 TYR CA C 59.434 0.10 1 492 98 64 TYR CB C 37.240 0.10 1 493 98 64 TYR CD1 C 132.900 0.10 1 494 98 64 TYR N N 122.118 0.10 1 495 99 65 ASP H H 5.931 0.02 1 496 99 65 ASP HA H 4.255 0.02 1 497 99 65 ASP HB2 H 2.310 0.02 1 498 99 65 ASP HB3 H 2.150 0.02 1 499 99 65 ASP C C 176.079 0.10 1 500 99 65 ASP CA C 52.885 0.10 1 501 99 65 ASP CB C 43.486 0.10 1 502 99 65 ASP N N 125.409 0.10 1 503 100 66 ASP H H 8.703 0.02 1 504 100 66 ASP HA H 4.058 0.02 1 505 100 66 ASP HB2 H 2.760 0.02 1 506 100 66 ASP HB3 H 2.620 0.02 1 507 100 66 ASP C C 176.300 0.10 1 508 100 66 ASP CA C 55.332 0.10 1 509 100 66 ASP CB C 40.206 0.10 1 510 100 66 ASP N N 128.295 0.10 1 511 101 67 ARG H H 8.832 0.02 1 512 101 67 ARG HA H 3.944 0.02 1 513 101 67 ARG HB2 H 1.340 0.02 1 514 101 67 ARG C C 177.624 0.10 1 515 101 67 ARG CA C 56.509 0.10 1 516 101 67 ARG CB C 31.162 0.10 1 517 101 67 ARG N N 117.507 0.10 1 518 102 68 ILE H H 7.004 0.02 1 519 102 68 ILE HA H 3.507 0.02 1 520 102 68 ILE HB H 1.650 0.02 1 521 102 68 ILE HG2 H 0.710 0.02 1 522 102 68 ILE C C 174.835 0.10 1 523 102 68 ILE CA C 63.638 0.10 1 524 102 68 ILE CB C 36.617 0.10 1 525 102 68 ILE CG2 C 16.500 0.10 1 526 102 68 ILE N N 116.003 0.10 1 527 103 69 ASP H H 8.026 0.02 1 528 103 69 ASP HA H 4.954 0.02 1 529 103 69 ASP HB2 H 2.770 0.02 1 530 103 69 ASP HB3 H 2.580 0.02 1 531 103 69 ASP C C 175.574 0.10 1 532 103 69 ASP CA C 52.485 0.10 1 533 103 69 ASP CB C 45.984 0.10 1 534 103 69 ASP N N 129.672 0.10 1 535 104 70 LYS H H 8.505 0.02 1 536 104 70 LYS C C 175.300 0.10 1 537 104 70 LYS CA C 58.027 0.10 1 538 104 70 LYS CB C 31.376 0.10 1 539 104 70 LYS N N 119.646 0.10 1 540 105 71 LYS H H 8.653 0.02 1 541 105 71 LYS HA H 4.513 0.02 1 542 105 71 LYS HB2 H 2.110 0.02 1 543 105 71 LYS HB3 H 1.900 0.02 1 544 105 71 LYS HG2 H 1.690 0.02 1 545 105 71 LYS C C 178.190 0.10 1 546 105 71 LYS CA C 56.415 0.10 1 547 105 71 LYS CB C 30.942 0.10 1 548 105 71 LYS CD C 27.000 0.10 1 549 105 71 LYS N N 118.554 0.10 1 550 106 72 MET H H 7.596 0.02 1 551 106 72 MET HA H 5.019 0.02 1 552 106 72 MET C C 172.309 0.10 1 553 106 72 MET CA C 56.500 0.10 1 554 106 72 MET CB C 34.892 0.10 1 555 106 72 MET N N 119.949 0.10 1 556 107 73 ARG H H 8.266 0.02 1 557 107 73 ARG HA H 4.075 0.02 1 558 107 73 ARG HB2 H 0.950 0.02 1 559 107 73 ARG C C 172.995 0.10 1 560 107 73 ARG CA C 53.348 0.10 1 561 107 73 ARG CB C 31.579 0.10 1 562 107 73 ARG N N 112.423 0.10 1 563 108 74 VAL H H 8.371 0.02 1 564 108 74 VAL HA H 4.954 0.02 1 565 108 74 VAL HB H 1.470 0.02 1 566 108 74 VAL HG1 H 0.330 0.02 1 567 108 74 VAL HG2 H 0.300 0.02 1 568 108 74 VAL C C 173.137 0.10 1 569 108 74 VAL CA C 58.400 0.10 1 570 108 74 VAL CB C 35.700 0.10 1 571 108 74 VAL CG1 C 22.300 0.10 1 572 108 74 VAL CG2 C 21.300 0.10 1 573 108 74 VAL N N 117.751 0.10 1 574 109 75 ILE H H 8.644 0.02 1 575 109 75 ILE HA H 4.772 0.02 1 576 109 75 ILE HB H 1.610 0.02 1 577 109 75 ILE HG2 H 0.480 0.02 1 578 109 75 ILE C C 176.377 0.10 1 579 109 75 ILE CA C 57.500 0.10 1 580 109 75 ILE CB C 35.550 0.10 1 581 109 75 ILE CG2 C 16.200 0.10 1 582 109 75 ILE N N 122.741 0.10 1 583 110 76 TYR H H 8.928 0.02 1 584 110 76 TYR HA H 4.873 0.02 1 585 110 76 TYR HB2 H 2.480 0.02 1 586 110 76 TYR HB3 H 2.270 0.02 1 587 110 76 TYR HD1 H 6.710 0.02 1 588 110 76 TYR HE1 H 6.580 0.02 1 589 110 76 TYR C C 173.400 0.10 1 590 110 76 TYR CA C 54.699 0.10 1 591 110 76 TYR CB C 40.392 0.10 1 592 110 76 TYR CD1 C 132.700 0.10 1 593 110 76 TYR CE1 C 117.900 0.10 1 594 110 76 TYR N N 129.091 0.10 1 595 111 77 ARG H H 9.206 0.02 1 596 111 77 ARG HA H 3.537 0.02 1 597 111 77 ARG HB2 H 1.560 0.02 1 598 111 77 ARG HB3 H 1.010 0.02 1 599 111 77 ARG HD2 H 2.860 0.02 1 600 111 77 ARG HD3 H 2.770 0.02 1 601 111 77 ARG C C 176.065 0.10 1 602 111 77 ARG CA C 56.490 0.10 1 603 111 77 ARG CB C 27.448 0.10 1 604 111 77 ARG N N 126.774 0.10 1 605 112 78 GLY H H 8.155 0.02 1 606 112 78 GLY HA2 H 4.040 0.02 1 607 112 78 GLY HA3 H 3.540 0.02 1 608 112 78 GLY C C 173.810 0.10 1 609 112 78 GLY CA C 45.284 0.10 1 610 112 78 GLY N N 102.172 0.10 1 611 113 79 LYS HA H 3.910 0.02 1 612 113 79 LYS C C 174.750 0.10 1 613 113 79 LYS CA C 53.808 0.10 1 614 113 79 LYS CB C 33.298 0.10 1 615 114 80 ILE H H 8.484 0.02 1 616 114 80 ILE HA H 3.860 0.02 1 617 114 80 ILE HB H 1.350 0.02 1 618 114 80 ILE HG2 H 0.460 0.02 1 619 114 80 ILE C C 174.732 0.10 1 620 114 80 ILE CA C 61.130 0.10 1 621 114 80 ILE CB C 37.740 0.10 1 622 114 80 ILE CG2 C 17.600 0.10 1 623 114 80 ILE N N 121.186 0.10 1 624 115 81 VAL H H 9.395 0.02 1 625 115 81 VAL HA H 4.645 0.02 1 626 115 81 VAL HB H 1.760 0.02 1 627 115 81 VAL HG1 H 0.580 0.02 1 628 115 81 VAL C C 174.934 0.10 1 629 115 81 VAL CA C 60.401 0.10 1 630 115 81 VAL CB C 32.142 0.10 1 631 115 81 VAL CG1 C 20.700 0.10 1 632 115 81 VAL N N 129.212 0.10 1 633 116 82 THR H H 8.661 0.02 1 634 116 82 THR HA H 4.483 0.02 1 635 116 82 THR HB H 4.020 0.02 1 636 116 82 THR HG2 H 1.090 0.02 1 637 116 82 THR C C 175.000 0.10 1 638 116 82 THR CA C 59.911 0.10 1 639 116 82 THR CB C 69.844 0.10 1 640 116 82 THR CG2 C 21.800 0.10 1 641 116 82 THR N N 120.129 0.10 1 642 117 83 PHE H H 9.153 0.02 1 643 117 83 PHE HA H 5.003 0.02 1 644 117 83 PHE HB2 H 3.350 0.02 1 645 117 83 PHE C C 177.126 0.10 1 646 117 83 PHE CA C 55.003 0.10 1 647 117 83 PHE CB C 37.018 0.10 1 648 117 83 PHE N N 123.251 0.10 1 649 118 84 ILE H H 8.882 0.02 1 650 118 84 ILE HA H 4.320 0.02 1 651 118 84 ILE HB H 1.690 0.02 1 652 118 84 ILE HD1 H 0.710 0.02 1 653 118 84 ILE HG12 H 1.310 0.02 1 654 118 84 ILE HG2 H 0.830 0.02 1 655 118 84 ILE C C 175.958 0.10 1 656 118 84 ILE CA C 60.275 0.10 1 657 118 84 ILE CB C 37.057 0.10 1 658 118 84 ILE CD1 C 12.900 0.10 1 659 118 84 ILE CG2 C 16.900 0.10 1 660 118 84 ILE N N 122.450 0.10 1 661 119 85 GLY H H 8.198 0.02 1 662 119 85 GLY HA2 H 4.050 0.02 1 663 119 85 GLY HA3 H 3.900 0.02 1 664 119 85 GLY C C 172.376 0.10 1 665 119 85 GLY CA C 44.033 0.10 1 666 119 85 GLY N N 112.995 0.10 1 667 120 86 ASP H H 8.132 0.02 1 668 120 86 ASP HA H 4.938 0.02 1 669 120 86 ASP HB2 H 2.690 0.02 1 670 120 86 ASP HB3 H 2.400 0.02 1 671 120 86 ASP C C 175.418 0.10 1 672 120 86 ASP CA C 52.656 0.10 1 673 120 86 ASP CB C 40.163 0.10 1 674 120 86 ASP N N 119.130 0.10 1 675 121 87 PRO HA H 4.470 0.02 1 676 121 87 PRO HD3 H 3.800 0.02 1 677 121 87 PRO HG2 H 1.910 0.02 1 678 121 87 PRO HG3 H 1.550 0.02 1 679 121 87 PRO CA C 175.750 0.10 1 680 121 87 PRO CB C 62.414 0.10 1 681 121 87 PRO CD C 27.000 0.10 1 682 121 87 PRO CG C 30.431 0.10 1 683 121 87 PRO N N 49.700 0.10 1 684 122 88 VAL H H 8.707 0.02 1 685 122 88 VAL HA H 4.400 0.02 1 686 122 88 VAL HB H 2.000 0.02 1 687 122 88 VAL HG1 H 1.020 0.02 1 688 122 88 VAL HG2 H 0.940 0.02 1 689 122 88 VAL C C 174.250 0.10 1 690 122 88 VAL CA C 60.598 0.10 1 691 122 88 VAL CB C 34.847 0.10 1 692 122 88 VAL CG1 C 20.900 0.10 1 693 122 88 VAL CG2 C 20.600 0.10 1 694 122 88 VAL N N 121.987 0.10 1 695 123 89 ASP H H 8.437 0.02 1 696 123 89 ASP HA H 5.068 0.02 1 697 123 89 ASP HB2 H 2.860 0.02 1 698 123 89 ASP HB3 H 2.700 0.02 1 699 123 89 ASP C C 177.435 0.10 1 700 123 89 ASP CA C 52.751 0.10 1 701 123 89 ASP CB C 40.191 0.10 1 702 123 89 ASP N N 125.856 0.10 1 703 124 90 LEU H H 8.793 0.02 1 704 124 90 LEU HA H 4.047 0.02 1 705 124 90 LEU CA C 56.836 0.10 1 706 124 90 LEU CB C 41.301 0.10 1 707 124 90 LEU N N 128.178 0.10 1 708 125 91 SER H H 8.927 0.02 1 709 125 91 SER HA H 4.287 0.02 1 710 125 91 SER C C 173.984 0.10 1 711 125 91 SER CA C 58.498 0.10 1 712 125 91 SER CB C 63.600 0.10 1 713 125 91 SER N N 115.226 0.10 1 714 126 92 GLY H H 8.250 0.02 1 715 126 92 GLY HA2 H 3.950 0.02 1 716 126 92 GLY HA3 H 3.670 0.02 1 717 126 92 GLY C C 174.700 0.10 1 718 126 92 GLY CA C 45.900 0.10 1 719 126 92 GLY N N 109.395 0.10 1 720 128 94 GLN C C 174.459 0.10 1 721 128 94 GLN CA C 56.434 0.10 1 722 128 94 GLN CB C 25.491 0.10 1 723 129 95 GLU H H 8.474 0.02 1 724 129 95 GLU HA H 4.596 0.02 1 725 129 95 GLU HB2 H 2.110 0.02 1 726 129 95 GLU HB3 H 1.900 0.02 1 727 129 95 GLU HG2 H 2.250 0.02 1 728 129 95 GLU C C 177.559 0.10 1 729 129 95 GLU CA C 57.183 0.10 1 730 129 95 GLU CB C 31.432 0.10 1 731 129 95 GLU N N 115.145 0.10 1 732 130 96 ILE H H 9.393 0.02 1 733 130 96 ILE HA H 4.660 0.02 1 734 130 96 ILE HB H 1.830 0.02 1 735 130 96 ILE HG2 H 1.030 0.02 1 736 130 96 ILE C C 173.821 0.10 1 737 130 96 ILE CA C 59.481 0.10 1 738 130 96 ILE CB C 41.386 0.10 1 739 130 96 ILE N N 124.603 0.10 1 740 131 97 THR H H 9.341 0.02 1 741 131 97 THR HA H 5.135 0.02 1 742 131 97 THR HB H 3.590 0.02 1 743 131 97 THR HG2 H 0.980 0.02 1 744 131 97 THR C C 172.742 0.10 1 745 131 97 THR CA C 62.458 0.10 1 746 131 97 THR CB C 69.995 0.10 1 747 131 97 THR CG2 C 22.200 0.10 1 748 131 97 THR N N 125.280 0.10 1 749 132 98 ARG H H 9.286 0.02 1 750 132 98 ARG HA H 5.263 0.02 1 751 132 98 ARG HB2 H 1.710 0.02 1 752 132 98 ARG HB3 H 1.360 0.02 1 753 132 98 ARG HD2 H 2.930 0.02 1 754 132 98 ARG HG2 H 0.950 0.02 1 755 132 98 ARG HG3 H 0.830 0.02 1 756 132 98 ARG C C 175.462 0.10 1 757 132 98 ARG CA C 53.122 0.10 1 758 132 98 ARG CB C 32.555 0.10 1 759 132 98 ARG N N 126.525 0.10 1 760 133 99 ILE H H 9.338 0.02 1 761 133 99 ILE HA H 3.959 0.02 1 762 133 99 ILE HB H 1.040 0.02 1 763 133 99 ILE HD1 H 0.310 0.02 1 764 133 99 ILE HG12 H 0.510 0.02 1 765 133 99 ILE HG2 H -0.120 0.02 1 766 133 99 ILE C C 173.860 0.10 1 767 133 99 ILE CA C 59.719 0.10 1 768 133 99 ILE CB C 41.429 0.10 1 769 133 99 ILE CG1 C 14.500 0.10 1 770 133 99 ILE CG2 C 16.500 0.10 1 771 133 99 ILE N N 129.483 0.10 1 772 134 100 LYS H H 8.457 0.02 1 773 134 100 LYS HA H 4.990 0.02 1 774 134 100 LYS C C 175.750 0.10 1 775 134 100 LYS CA C 54.548 0.10 1 776 134 100 LYS CB C 32.800 0.10 1 777 134 100 LYS N N 128.506 0.10 1 778 135 101 GLY H H 8.968 0.02 1 779 135 101 GLY HA2 H 5.350 0.02 1 780 135 101 GLY HA3 H 3.290 0.02 1 781 135 101 GLY C C 171.558 0.10 1 782 135 101 GLY CA C 44.286 0.10 1 783 135 101 GLY N N 110.167 0.10 1 784 136 102 LYS H H 9.158 0.02 1 785 136 102 LYS C C 174.516 0.10 1 786 136 102 LYS CA C 53.781 0.10 1 787 136 102 LYS CB C 34.807 0.10 1 788 136 102 LYS N N 119.838 0.10 1 789 137 103 GLU H H 8.711 0.02 1 790 137 103 GLU HA H 4.709 0.02 1 791 137 103 GLU C C 176.875 0.10 1 792 137 103 GLU CA C 56.833 0.10 1 793 137 103 GLU CB C 30.640 0.10 1 794 137 103 GLU N N 124.293 0.10 1 795 138 104 ASP H H 9.334 0.02 1 796 138 104 ASP HA H 4.954 0.02 1 797 138 104 ASP HB2 H 2.650 0.02 1 798 138 104 ASP HB3 H 2.180 0.02 1 799 138 104 ASP C C 175.340 0.10 1 800 138 104 ASP CA C 53.107 0.10 1 801 138 104 ASP CB C 42.374 0.10 1 802 138 104 ASP N N 127.542 0.10 1 803 139 105 GLY H H 7.732 0.02 1 804 139 105 GLY HA2 H 4.360 0.02 1 805 139 105 GLY HA3 H 3.800 0.02 1 806 139 105 GLY C C 172.374 0.10 1 807 139 105 GLY CA C 43.800 0.10 1 808 139 105 GLY N N 106.466 0.10 1 809 140 106 ALA H H 8.191 0.02 1 810 140 106 ALA HA H 4.564 0.02 1 811 140 106 ALA HB H 1.350 0.02 1 812 140 106 ALA C C 177.004 0.10 1 813 140 106 ALA CA C 51.406 0.10 1 814 140 106 ALA CB C 19.500 0.10 1 815 140 106 ALA N N 120.674 0.10 1 816 141 107 TYR H H 8.458 0.02 1 817 141 107 TYR HA H 4.578 0.02 1 818 141 107 TYR HB2 H 2.570 0.02 1 819 141 107 TYR HD1 H 6.930 0.02 1 820 141 107 TYR HE1 H 6.760 0.02 1 821 141 107 TYR C C 174.746 0.10 1 822 141 107 TYR CA C 56.554 0.10 1 823 141 107 TYR CB C 38.649 0.10 1 824 141 107 TYR CD1 C 133.100 0.10 1 825 141 107 TYR CE1 C 117.900 0.10 1 826 141 107 TYR N N 121.312 0.10 1 827 142 108 VAL H H 7.941 0.02 1 828 142 108 VAL HA H 4.008 0.02 1 829 142 108 VAL HB H 2.020 0.02 1 830 142 108 VAL HG1 H 0.790 0.02 1 831 142 108 VAL HG2 H 0.760 0.02 1 832 142 108 VAL C C 174.701 0.10 1 833 142 108 VAL CA C 60.912 0.10 1 834 142 108 VAL CB C 32.065 0.10 1 835 142 108 VAL CG1 C 20.700 0.10 1 836 142 108 VAL CG2 C 19.100 0.10 1 837 142 108 VAL N N 125.257 0.10 1 838 143 109 GLY H H 6.826 0.02 1 839 143 109 GLY HA2 H 3.610 0.02 1 840 143 109 GLY HA3 H 3.470 0.02 1 841 143 109 GLY C C 178.505 0.10 1 842 143 109 GLY CA C 45.440 0.10 1 843 143 109 GLY N N 116.746 0.10 1 stop_ save_