data_17768 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of bacteriophage SPP1 gp17 protein ; _BMRB_accession_number 17768 _BMRB_flat_file_name bmr17768.str _Entry_type original _Submission_date 2011-07-07 _Accession_date 2011-07-07 _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 Chagot Benjamin . . 2 Auzat Isabelle . . 3 Gallopin Matthieu . . 4 Petitpas Isabelle . . 5 Gilquin Bernard . . 6 Tavares Paulo . . 7 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" 582 "13C chemical shifts" 282 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-09 original author . stop_ _Original_release_date 2012-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of gp17 from the Siphoviridae bacteriophage SPP1: insights into its role in virion assembly.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22072538 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chagot Benjamin . . 2 Auzat Isabelle . . 3 Gallopin Matthieu . . 4 Petitpas Isabelle . . 5 Gilquin Bernard . . 6 Tavares Paulo . . 7 Zinn-Justin Sophie . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 80 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 319 _Page_last 326 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gp17 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gp17 $gp17 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_gp17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp17 _Molecular_mass 15478.582 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; QGLQTWKLASRALQKATVEN LESYQPLMEMVNQVTESPGK DDPYPYVVIGDQSSTPFETK SSFGENITMDFHVWGGTTRA EAQDISSRVLEALTYKPLMF EGFTFVAKKLVLAQVITDTD GVTKHGIIKVRFTINNNTG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLN 2 . GLY 3 . LEU 4 . GLN 5 . THR 6 3 TRP 7 4 LYS 8 5 LEU 9 6 ALA 10 7 SER 11 8 ARG 12 9 ALA 13 10 LEU 14 11 GLN 15 12 LYS 16 13 ALA 17 14 THR 18 15 VAL 19 16 GLU 20 17 ASN 21 18 LEU 22 19 GLU 23 20 SER 24 21 TYR 25 22 GLN 26 23 PRO 27 24 LEU 28 25 MET 29 26 GLU 30 27 MET 31 28 VAL 32 29 ASN 33 30 GLN 34 31 VAL 35 32 THR 36 33 GLU 37 34 SER 38 35 PRO 39 36 GLY 40 37 LYS 41 38 ASP 42 39 ASP 43 40 PRO 44 41 TYR 45 42 PRO 46 43 TYR 47 44 VAL 48 45 VAL 49 46 ILE 50 47 GLY 51 48 ASP 52 49 GLN 53 50 SER 54 51 SER 55 52 THR 56 53 PRO 57 54 PHE 58 55 GLU 59 56 THR 60 57 LYS 61 58 SER 62 59 SER 63 60 PHE 64 61 GLY 65 62 GLU 66 63 ASN 67 64 ILE 68 65 THR 69 66 MET 70 67 ASP 71 68 PHE 72 69 HIS 73 70 VAL 74 71 TRP 75 72 GLY 76 73 GLY 77 74 THR 78 75 THR 79 76 ARG 80 77 ALA 81 78 GLU 82 79 ALA 83 80 GLN 84 81 ASP 85 82 ILE 86 83 SER 87 84 SER 88 85 ARG 89 86 VAL 90 87 LEU 91 88 GLU 92 89 ALA 93 90 LEU 94 91 THR 95 92 TYR 96 93 LYS 97 94 PRO 98 95 LEU 99 96 MET 100 97 PHE 101 98 GLU 102 99 GLY 103 100 PHE 104 101 THR 105 102 PHE 106 103 VAL 107 104 ALA 108 105 LYS 109 106 LYS 110 107 LEU 111 108 VAL 112 109 LEU 113 110 ALA 114 111 GLN 115 112 VAL 116 113 ILE 117 114 THR 118 115 ASP 119 116 THR 120 117 ASP 121 118 GLY 122 119 VAL 123 120 THR 124 121 LYS 125 122 HIS 126 123 GLY 127 124 ILE 128 125 ILE 129 126 LYS 130 127 VAL 131 128 ARG 132 129 PHE 133 130 THR 134 131 ILE 135 132 ASN 136 133 ASN 137 134 ASN 138 135 THR 139 136 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 2LFP "Structure Of Bacteriophage Spp1 Gp17 Protein" 100.00 139 100.00 100.00 1.94e-97 PDB 5A20 "Structure Of Bacteriophage Spp1 Head-to-tail Interface Filled With Dna And Tape Measure Protein" 95.68 134 100.00 100.00 6.87e-93 PDB 5A21 "Structure Of Bacteriophage Spp1 Head-to-tail Interface Without Dna And Tape Measure Protein" 95.68 134 100.00 100.00 6.87e-93 EMBL CAA66549 "unnamed protein product [Bacillus phage SPP1]" 95.68 134 100.00 100.00 6.87e-93 REF NP_690679 "hypothetical protein SPP1p028 [Bacillus phage SPP1]" 95.68 134 100.00 100.00 6.87e-93 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gp17 'Bacteriophage SPP1' 10724 Viruses . 'Lambda-like 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 _Vector_name $gp17 'recombinant technology' . Escherichia coli . N/A 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 $gp17 0.3 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' TRIS 50 mM 'natural abundance' 'sodium chloride' 50 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 $gp17 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 50 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17 0.6 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 50 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 1.3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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 'coupled with in-a-house INCA routine' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_T1_relaxation_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 relaxation' _Sample_label $sample_3 save_ save_T2_relaxation_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 relaxation' _Sample_label $sample_3 save_ save_heteronuclear_NOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'heteronuclear NOE' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 50 mM Tris, pH 7.5 50 mM NaCl ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details ; 50 mM MES, pH 6.0 500 mM NaCl ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 . M 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 water C 13 protons ppm 4.7 na indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HN(CA)CO' '3D HBHA(CO)NH' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name gp17 _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 3 6 TRP HA H 4.240 0.040 1 2 3 6 TRP HB2 H 3.200 0.040 1 3 3 6 TRP HB3 H 3.200 0.040 1 4 3 6 TRP HD1 H 7.160 0.040 1 5 3 6 TRP HE1 H 10.060 0.040 1 6 3 6 TRP HE3 H 7.340 0.040 1 7 3 6 TRP HZ2 H 7.360 0.040 1 8 3 6 TRP HZ3 H 6.950 0.040 1 9 3 6 TRP HH2 H 7.070 0.040 1 10 3 6 TRP CB C 29.900 0.200 1 11 3 6 TRP CE3 C 120.000 0.200 1 12 3 6 TRP CZ2 C 114.100 0.200 1 13 3 6 TRP CZ3 C 121.100 0.200 1 14 3 6 TRP CH2 C 123.900 0.200 1 15 3 6 TRP NE1 N 129.000 0.200 1 16 5 8 LEU HB2 H 1.700 0.040 1 17 5 8 LEU HB3 H 1.700 0.040 1 18 5 8 LEU CA C 57.800 0.200 1 19 5 8 LEU CB C 39.700 0.200 1 20 6 9 ALA H H 8.150 0.040 1 21 6 9 ALA HA H 2.980 0.040 1 22 6 9 ALA HB H 1.100 0.040 1 23 6 9 ALA CA C 54.700 0.200 1 24 6 9 ALA CB C 18.800 0.200 1 25 6 9 ALA N N 122.500 0.200 1 26 7 10 SER H H 7.910 0.040 1 27 7 10 SER HA H 3.660 0.040 1 28 7 10 SER HB2 H 3.380 0.040 1 29 7 10 SER HB3 H 3.380 0.040 1 30 7 10 SER CA C 62.300 0.200 1 31 7 10 SER N N 112.300 0.200 1 32 8 11 ARG H H 7.390 0.040 1 33 8 11 ARG HA H 3.950 0.040 1 34 8 11 ARG HB2 H 1.760 0.040 1 35 8 11 ARG HB3 H 1.760 0.040 1 36 8 11 ARG HG2 H 1.450 0.040 2 37 8 11 ARG HG3 H 1.570 0.040 2 38 8 11 ARG HD2 H 3.130 0.040 1 39 8 11 ARG HD3 H 3.130 0.040 1 40 8 11 ARG CA C 58.600 0.200 1 41 8 11 ARG CB C 29.800 0.200 1 42 8 11 ARG N N 122.300 0.200 1 43 9 12 ALA H H 7.720 0.040 1 44 9 12 ALA HA H 3.870 0.040 1 45 9 12 ALA HB H 1.630 0.040 1 46 9 12 ALA CA C 55.000 0.200 1 47 9 12 ALA CB C 19.200 0.200 1 48 9 12 ALA N N 121.500 0.200 1 49 10 13 LEU H H 7.940 0.040 1 50 10 13 LEU HA H 2.910 0.040 1 51 10 13 LEU HB2 H 0.050 0.040 2 52 10 13 LEU HB3 H 1.100 0.040 2 53 10 13 LEU HG H 0.690 0.040 1 54 10 13 LEU HD1 H -0.860 0.040 2 55 10 13 LEU HD2 H 0.090 0.040 2 56 10 13 LEU CA C 57.600 0.200 1 57 10 13 LEU CB C 40.000 0.200 1 58 10 13 LEU CD1 C 21.300 0.200 2 59 10 13 LEU CD2 C 27.100 0.200 2 60 10 13 LEU N N 119.000 0.200 1 61 11 14 GLN H H 7.390 0.040 1 62 11 14 GLN HA H 3.350 0.040 1 63 11 14 GLN HB2 H 1.930 0.040 2 64 11 14 GLN HB3 H 2.060 0.040 2 65 11 14 GLN HG2 H 2.180 0.040 1 66 11 14 GLN HG3 H 2.180 0.040 1 67 11 14 GLN CA C 60.700 0.200 1 68 11 14 GLN CB C 28.000 0.200 1 69 11 14 GLN CG C 37.030 0.200 1 70 11 14 GLN N N 119.300 0.200 1 71 12 15 LYS H H 7.470 0.040 1 72 12 15 LYS HA H 3.620 0.040 1 73 12 15 LYS HB2 H 1.050 0.040 2 74 12 15 LYS HB3 H 0.880 0.040 2 75 12 15 LYS HG2 H 1.310 0.040 2 76 12 15 LYS HG3 H 1.230 0.040 2 77 12 15 LYS HD2 H 2.760 0.040 2 78 12 15 LYS HD3 H 2.690 0.040 2 79 12 15 LYS CA C 58.300 0.200 1 80 12 15 LYS CB C 31.800 0.200 1 81 12 15 LYS CG C 28.900 0.200 1 82 12 15 LYS CD C 42.700 0.200 1 83 12 15 LYS N N 116.200 0.200 1 84 13 16 ALA H H 8.560 0.040 1 85 13 16 ALA HA H 4.170 0.040 1 86 13 16 ALA HB H 1.330 0.040 1 87 13 16 ALA CA C 55.400 0.200 1 88 13 16 ALA CB C 19.600 0.200 1 89 13 16 ALA N N 121.700 0.200 1 90 14 17 THR H H 8.210 0.040 1 91 14 17 THR HA H 3.650 0.040 1 92 14 17 THR HB H 3.950 0.040 1 93 14 17 THR HG2 H 1.120 0.040 1 94 14 17 THR CA C 66.500 0.200 1 95 14 17 THR CB C 69.300 0.200 1 96 14 17 THR CG2 C 24.300 0.200 1 97 14 17 THR N N 108.700 0.200 1 98 15 18 VAL H H 7.570 0.040 1 99 15 18 VAL HA H 3.400 0.040 1 100 15 18 VAL HB H 1.990 0.040 1 101 15 18 VAL HG1 H 0.830 0.040 2 102 15 18 VAL HG2 H 0.970 0.040 2 103 15 18 VAL CA C 68.400 0.200 1 104 15 18 VAL CB C 31.500 0.200 1 105 15 18 VAL CG1 C 21.800 0.200 2 106 15 18 VAL CG2 C 24.290 0.200 2 107 15 18 VAL N N 122.600 0.200 1 108 16 19 GLU H H 7.560 0.040 1 109 16 19 GLU HA H 4.170 0.040 1 110 16 19 GLU HB2 H 2.240 0.040 2 111 16 19 GLU HB3 H 2.190 0.040 2 112 16 19 GLU HG2 H 2.440 0.040 2 113 16 19 GLU HG3 H 2.320 0.040 2 114 16 19 GLU CA C 59.700 0.200 1 115 16 19 GLU CB C 29.200 0.200 1 116 16 19 GLU CG C 37.130 0.200 1 117 16 19 GLU N N 117.400 0.200 1 118 17 20 ASN H H 8.150 0.040 1 119 17 20 ASN HA H 4.230 0.040 1 120 17 20 ASN HB2 H 2.660 0.040 2 121 17 20 ASN HB3 H 2.980 0.040 2 122 17 20 ASN CA C 57.200 0.200 1 123 17 20 ASN CB C 37.900 0.200 1 124 17 20 ASN N N 120.900 0.200 1 125 18 21 LEU H H 8.500 0.040 1 126 18 21 LEU HA H 3.920 0.040 1 127 18 21 LEU HB2 H 1.720 0.040 2 128 18 21 LEU HB3 H 1.920 0.040 2 129 18 21 LEU HG H 1.480 0.040 1 130 18 21 LEU HD1 H 1.000 0.040 2 131 18 21 LEU HD2 H 0.780 0.040 2 132 18 21 LEU CA C 60.100 0.200 1 133 18 21 LEU CB C 42.600 0.200 1 134 18 21 LEU N N 119.500 0.200 1 135 19 22 GLU H H 8.450 0.040 1 136 19 22 GLU HA H 4.600 0.040 1 137 19 22 GLU HB2 H 1.930 0.040 2 138 19 22 GLU HB3 H 2.130 0.040 2 139 19 22 GLU HG2 H 2.530 0.040 2 140 19 22 GLU HG3 H 2.210 0.040 2 141 19 22 GLU CA C 58.700 0.200 1 142 19 22 GLU CB C 30.200 0.200 1 143 19 22 GLU N N 112.100 0.200 1 144 20 23 SER H H 7.570 0.040 1 145 20 23 SER HA H 4.490 0.040 1 146 20 23 SER HB2 H 4.190 0.040 2 147 20 23 SER HB3 H 4.120 0.040 2 148 20 23 SER CA C 58.600 0.200 1 149 20 23 SER N N 110.300 0.200 1 150 21 24 TYR H H 7.560 0.040 1 151 21 24 TYR HA H 4.580 0.040 1 152 21 24 TYR HB2 H 2.980 0.040 2 153 21 24 TYR HB3 H 3.160 0.040 2 154 21 24 TYR HD1 H 6.400 0.040 3 155 21 24 TYR HD2 H 6.400 0.040 3 156 21 24 TYR HE1 H 6.490 0.040 3 157 21 24 TYR HE2 H 6.490 0.040 3 158 21 24 TYR CA C 57.700 0.200 1 159 21 24 TYR CB C 37.400 0.200 1 160 21 24 TYR CE1 C 117.820 0.200 3 161 21 24 TYR CE2 C 117.820 0.200 3 162 21 24 TYR N N 125.300 0.200 1 163 22 25 GLN H H 8.710 0.040 1 164 22 25 GLN HA H 3.850 0.040 1 165 22 25 GLN HB2 H 1.920 0.040 1 166 22 25 GLN HB3 H 1.920 0.040 1 167 22 25 GLN HG2 H 2.270 0.040 2 168 22 25 GLN HG3 H 2.350 0.040 2 169 22 25 GLN HE21 H 7.480 0.040 1 170 22 25 GLN HE22 H 6.730 0.040 1 171 22 25 GLN CA C 60.800 0.200 1 172 22 25 GLN CB C 26.300 0.200 1 173 22 25 GLN CG C 31.320 0.200 1 174 22 25 GLN N N 130.000 0.200 1 175 23 26 PRO HA H 4.010 0.040 1 176 23 26 PRO HD2 H 3.030 0.040 2 177 23 26 PRO HD3 H 3.160 0.040 2 178 24 27 LEU H H 6.720 0.040 1 179 24 27 LEU HA H 4.210 0.040 1 180 24 27 LEU HB2 H 1.430 0.040 2 181 24 27 LEU HB3 H 2.400 0.040 2 182 24 27 LEU HG H 1.500 0.040 1 183 24 27 LEU HD1 H 0.860 0.040 2 184 24 27 LEU HD2 H 0.970 0.040 2 185 24 27 LEU CA C 57.300 0.200 1 186 24 27 LEU CB C 43.100 0.200 1 187 24 27 LEU N N 112.400 0.200 1 188 25 28 MET H H 7.620 0.040 1 189 25 28 MET HA H 4.510 0.040 1 190 25 28 MET HB2 H 2.060 0.040 2 191 25 28 MET HB3 H 1.840 0.040 2 192 25 28 MET HG2 H 2.810 0.040 2 193 25 28 MET HG3 H 2.480 0.040 2 194 25 28 MET CA C 55.900 0.200 1 195 25 28 MET CB C 29.100 0.200 1 196 25 28 MET CG C 31.750 0.200 1 197 25 28 MET N N 116.900 0.200 1 198 26 29 GLU H H 8.060 0.040 1 199 26 29 GLU HA H 4.140 0.040 1 200 26 29 GLU HB2 H 1.880 0.040 1 201 26 29 GLU HB3 H 1.880 0.040 1 202 26 29 GLU HG2 H 2.210 0.040 1 203 26 29 GLU HG3 H 2.210 0.040 1 204 26 29 GLU CA C 58.400 0.200 1 205 26 29 GLU CB C 30.300 0.200 1 206 26 29 GLU N N 116.100 0.200 1 207 27 30 MET H H 7.920 0.040 1 208 27 30 MET HA H 4.450 0.040 1 209 27 30 MET HB2 H 2.120 0.040 1 210 27 30 MET HB3 H 2.120 0.040 1 211 27 30 MET HG2 H 2.710 0.040 2 212 27 30 MET HG3 H 2.420 0.040 2 213 27 30 MET CA C 57.000 0.200 1 214 27 30 MET CB C 36.500 0.200 1 215 27 30 MET N N 115.100 0.200 1 216 28 31 VAL H H 7.180 0.040 1 217 28 31 VAL HA H 4.710 0.040 1 218 28 31 VAL HB H 2.200 0.040 1 219 28 31 VAL HG1 H 0.760 0.040 2 220 28 31 VAL HG2 H 0.850 0.040 2 221 28 31 VAL CA C 58.600 0.200 1 222 28 31 VAL CB C 36.500 0.200 1 223 28 31 VAL N N 107.100 0.200 1 224 29 32 ASN H H 8.670 0.040 1 225 29 32 ASN HA H 4.700 0.040 1 226 29 32 ASN HB2 H 2.940 0.040 2 227 29 32 ASN HB3 H 3.020 0.040 2 228 29 32 ASN CA C 55.800 0.200 1 229 29 32 ASN CB C 40.400 0.200 1 230 29 32 ASN N N 115.300 0.200 1 231 30 33 GLN H H 7.190 0.040 1 232 30 33 GLN HA H 4.620 0.040 1 233 30 33 GLN HB2 H 1.910 0.040 1 234 30 33 GLN HB3 H 1.910 0.040 1 235 30 33 GLN HG2 H 2.300 0.040 1 236 30 33 GLN HG3 H 2.300 0.040 1 237 30 33 GLN CA C 55.600 0.200 1 238 30 33 GLN CB C 30.400 0.200 1 239 30 33 GLN N N 108.900 0.200 1 240 31 34 VAL H H 8.860 0.040 1 241 31 34 VAL HA H 4.910 0.040 1 242 31 34 VAL HB H 2.050 0.040 1 243 31 34 VAL HG1 H 0.920 0.040 1 244 31 34 VAL HG2 H 0.920 0.040 1 245 31 34 VAL CA C 62.600 0.200 1 246 31 34 VAL CB C 33.800 0.200 1 247 31 34 VAL N N 122.000 0.200 1 248 32 35 THR H H 8.910 0.040 1 249 32 35 THR HA H 4.900 0.040 1 250 32 35 THR HB H 3.820 0.040 1 251 32 35 THR HG2 H 0.680 0.040 1 252 32 35 THR CA C 59.100 0.200 1 253 32 35 THR CB C 70.100 0.200 1 254 32 35 THR CG2 C 20.000 0.200 1 255 32 35 THR N N 119.200 0.200 1 256 33 36 GLU H H 8.200 0.040 1 257 35 38 PRO HA H 4.120 0.040 1 258 36 39 GLY H H 8.570 0.040 1 259 36 39 GLY HA2 H 4.100 0.040 2 260 36 39 GLY HA3 H 3.510 0.040 2 261 36 39 GLY CA C 44.700 0.200 1 262 36 39 GLY N N 111.100 0.200 1 263 37 40 LYS H H 7.070 0.040 1 264 37 40 LYS HA H 3.820 0.040 1 265 37 40 LYS HB2 H 1.670 0.040 2 266 37 40 LYS HB3 H 1.600 0.040 2 267 37 40 LYS HG2 H 1.270 0.040 1 268 37 40 LYS HG3 H 1.270 0.040 1 269 37 40 LYS HD2 H 1.540 0.040 2 270 37 40 LYS HD3 H 1.580 0.040 2 271 37 40 LYS HE2 H 2.880 0.040 1 272 37 40 LYS HE3 H 2.880 0.040 1 273 37 40 LYS CA C 58.800 0.200 1 274 37 40 LYS CB C 32.600 0.200 1 275 38 41 ASP H H 8.250 0.040 1 276 38 41 ASP HA H 4.570 0.040 1 277 38 41 ASP HB2 H 2.420 0.040 2 278 38 41 ASP HB3 H 2.680 0.040 2 279 38 41 ASP CA C 53.500 0.200 1 280 38 41 ASP CB C 40.800 0.200 1 281 38 41 ASP N N 116.100 0.200 1 282 39 42 ASP H H 7.070 0.040 1 283 39 42 ASP HA H 4.450 0.040 1 284 39 42 ASP HB2 H 2.410 0.040 2 285 39 42 ASP HB3 H 2.110 0.040 2 286 39 42 ASP CA C 53.500 0.200 1 287 39 42 ASP CB C 39.300 0.200 1 288 39 42 ASP N N 123.300 0.200 1 289 40 43 PRO HA H 4.300 0.040 1 290 40 43 PRO HB2 H 1.880 0.040 2 291 40 43 PRO HB3 H 2.140 0.040 2 292 40 43 PRO HG2 H 2.010 0.040 1 293 40 43 PRO HG3 H 2.010 0.040 1 294 40 43 PRO HD2 H 3.610 0.040 2 295 40 43 PRO HD3 H 3.710 0.040 2 296 40 43 PRO CA C 62.500 0.200 1 297 40 43 PRO CB C 32.100 0.200 1 298 40 43 PRO CD C 51.300 0.200 1 299 41 44 TYR H H 8.200 0.040 1 300 41 44 TYR HA H 4.600 0.040 1 301 41 44 TYR HB2 H 3.150 0.040 2 302 41 44 TYR HB3 H 2.750 0.040 2 303 41 44 TYR HD1 H 6.800 0.040 3 304 41 44 TYR HD2 H 6.800 0.040 3 305 41 44 TYR HE1 H 6.600 0.040 3 306 41 44 TYR HE2 H 6.600 0.040 3 307 41 44 TYR CA C 55.100 0.200 1 308 41 44 TYR CB C 37.500 0.200 1 309 41 44 TYR CD1 C 132.200 0.200 3 310 41 44 TYR CD2 C 132.200 0.200 3 311 41 44 TYR CE1 C 118.100 0.200 3 312 41 44 TYR CE2 C 118.100 0.200 3 313 41 44 TYR N N 122.700 0.200 1 314 42 45 PRO HA H 5.600 0.040 1 315 42 45 PRO HB2 H 2.020 0.040 1 316 42 45 PRO HB3 H 2.020 0.040 1 317 42 45 PRO HG2 H 1.920 0.040 1 318 42 45 PRO HG3 H 1.920 0.040 1 319 42 45 PRO CA C 62.500 0.200 1 320 42 45 PRO CB C 36.100 0.200 1 321 43 46 TYR H H 8.640 0.040 1 322 43 46 TYR HA H 5.160 0.040 1 323 43 46 TYR HB2 H 3.210 0.040 2 324 43 46 TYR HB3 H 3.520 0.040 2 325 43 46 TYR HD1 H 6.990 0.040 3 326 43 46 TYR HD2 H 6.990 0.040 3 327 43 46 TYR HE1 H 6.280 0.040 3 328 43 46 TYR HE2 H 6.280 0.040 3 329 43 46 TYR CA C 57.700 0.200 1 330 43 46 TYR CB C 40.900 0.200 1 331 43 46 TYR CD1 C 133.100 0.200 3 332 43 46 TYR CD2 C 133.100 0.200 3 333 43 46 TYR CE1 C 118.000 0.200 3 334 43 46 TYR CE2 C 118.000 0.200 3 335 43 46 TYR N N 113.000 0.200 1 336 44 47 VAL H H 8.210 0.040 1 337 44 47 VAL HA H 5.500 0.040 1 338 44 47 VAL HB H 2.120 0.040 1 339 44 47 VAL HG1 H 1.020 0.040 2 340 44 47 VAL HG2 H 1.070 0.040 2 341 44 47 VAL CA C 60.800 0.200 1 342 44 47 VAL CB C 35.300 0.200 1 343 44 47 VAL CG1 C 21.300 0.200 1 344 44 47 VAL CG2 C 21.300 0.200 1 345 44 47 VAL N N 118.300 0.200 1 346 45 48 VAL H H 9.960 0.040 1 347 45 48 VAL HA H 5.510 0.040 1 348 45 48 VAL HB H 2.230 0.040 1 349 45 48 VAL HG1 H 1.170 0.040 2 350 45 48 VAL HG2 H 0.950 0.040 2 351 45 48 VAL CA C 59.700 0.200 1 352 45 48 VAL CB C 35.300 0.200 1 353 45 48 VAL CG1 C 23.800 0.200 2 354 45 48 VAL CG2 C 21.800 0.200 2 355 45 48 VAL N N 127.100 0.200 1 356 46 49 ILE H H 8.160 0.040 1 357 46 49 ILE HA H 3.990 0.040 1 358 46 49 ILE HB H 1.740 0.040 1 359 46 49 ILE HG12 H 1.160 0.040 1 360 46 49 ILE HG13 H 1.160 0.040 1 361 46 49 ILE HG2 H 0.830 0.040 1 362 46 49 ILE CA C 60.900 0.200 1 363 46 49 ILE CB C 38.200 0.200 1 364 46 49 ILE CG2 C 19.040 0.200 1 365 46 49 ILE N N 126.500 0.200 1 366 47 50 GLY H H 8.100 0.040 1 367 47 50 GLY HA2 H 3.640 0.040 2 368 47 50 GLY HA3 H 4.400 0.040 2 369 47 50 GLY CA C 44.900 0.200 1 370 47 50 GLY N N 116.200 0.200 1 371 48 51 ASP H H 8.150 0.040 1 372 48 51 ASP HA H 4.490 0.040 1 373 48 51 ASP HB2 H 2.540 0.040 2 374 48 51 ASP HB3 H 2.640 0.040 2 375 48 51 ASP CA C 54.900 0.200 1 376 48 51 ASP CB C 42.500 0.200 1 377 48 51 ASP N N 118.000 0.200 1 378 49 52 GLN H H 8.400 0.040 1 379 49 52 GLN HA H 4.910 0.040 1 380 49 52 GLN HB2 H 2.070 0.040 2 381 49 52 GLN HB3 H 2.100 0.040 2 382 49 52 GLN HG2 H 1.750 0.040 2 383 49 52 GLN HG3 H 1.840 0.040 2 384 49 52 GLN CA C 55.000 0.200 1 385 49 52 GLN CB C 31.100 0.200 1 386 49 52 GLN CG C 33.600 0.200 1 387 49 52 GLN N N 118.000 0.200 1 388 50 53 SER H H 8.770 0.040 1 389 50 53 SER CA C 58.200 0.200 1 390 50 53 SER CB C 64.700 0.200 1 391 50 53 SER N N 115.900 0.200 1 392 53 56 PRO HA H 4.300 0.040 1 393 53 56 PRO HB2 H 1.800 0.040 1 394 53 56 PRO HB3 H 1.800 0.040 1 395 54 57 PHE H H 8.620 0.040 1 396 54 57 PHE HA H 4.860 0.040 1 397 54 57 PHE HB2 H 2.630 0.040 2 398 54 57 PHE HB3 H 2.550 0.040 2 399 54 57 PHE HD1 H 6.800 0.040 3 400 54 57 PHE HD2 H 6.800 0.040 3 401 54 57 PHE HE1 H 7.090 0.040 3 402 54 57 PHE HE2 H 7.090 0.040 3 403 54 57 PHE CA C 53.100 0.200 1 404 54 57 PHE CB C 40.400 0.200 1 405 54 57 PHE CE1 C 132.000 0.200 3 406 54 57 PHE CE2 C 132.000 0.200 3 407 54 57 PHE N N 126.200 0.200 1 408 56 59 THR HA H 4.910 0.040 1 409 56 59 THR HB H 3.830 0.040 1 410 57 60 LYS H H 8.760 0.040 1 411 57 60 LYS HA H 4.670 0.040 1 412 57 60 LYS HB2 H 2.050 0.040 2 413 57 60 LYS HB3 H 1.890 0.040 2 414 57 60 LYS CA C 56.900 0.200 1 415 57 60 LYS CB C 31.400 0.200 1 416 57 60 LYS N N 123.900 0.200 1 417 58 61 SER H H 8.400 0.040 1 418 58 61 SER HA H 4.690 0.040 1 419 58 61 SER HB2 H 3.630 0.040 1 420 58 61 SER HB3 H 3.630 0.040 1 421 58 61 SER CA C 55.000 0.200 1 422 58 61 SER CB C 63.000 0.200 1 423 58 61 SER N N 113.900 0.200 1 424 63 66 ASN H H 8.260 0.040 1 425 63 66 ASN HA H 5.660 0.040 1 426 63 66 ASN HB2 H 2.620 0.040 2 427 63 66 ASN HB3 H 2.520 0.040 2 428 63 66 ASN CA C 53.100 0.200 1 429 63 66 ASN CB C 41.400 0.200 1 430 63 66 ASN N N 117.100 0.200 1 431 64 67 ILE H H 8.910 0.040 1 432 64 67 ILE HA H 4.620 0.040 1 433 64 67 ILE HB H 1.570 0.040 1 434 64 67 ILE HG12 H 0.950 0.040 2 435 64 67 ILE HG13 H 1.600 0.040 2 436 64 67 ILE HG2 H 0.770 0.040 1 437 64 67 ILE HD1 H 0.550 0.040 1 438 64 67 ILE CA C 61.300 0.200 1 439 64 67 ILE CB C 43.200 0.200 1 440 64 67 ILE CG1 C 28.320 0.200 1 441 64 67 ILE CG2 C 14.870 0.200 1 442 64 67 ILE N N 120.300 0.200 1 443 65 68 THR H H 8.940 0.040 1 444 65 68 THR HA H 5.490 0.040 1 445 65 68 THR HB H 3.940 0.040 1 446 65 68 THR HG2 H 1.020 0.040 1 447 65 68 THR CA C 61.900 0.200 1 448 65 68 THR CB C 70.200 0.200 1 449 65 68 THR N N 124.100 0.200 1 450 66 69 MET H H 9.200 0.040 1 451 66 69 MET HA H 5.050 0.040 1 452 66 69 MET HB2 H 1.990 0.040 2 453 66 69 MET HB3 H 1.590 0.040 2 454 66 69 MET HE H 1.030 0.040 1 455 66 69 MET CA C 55.100 0.200 1 456 66 69 MET CB C 38.100 0.200 1 457 66 69 MET N N 126.700 0.200 1 458 67 70 ASP H H 7.720 0.040 1 459 67 70 ASP HA H 5.410 0.040 1 460 67 70 ASP HB2 H 2.540 0.040 2 461 67 70 ASP HB3 H 2.080 0.040 2 462 67 70 ASP CA C 53.000 0.200 1 463 67 70 ASP CB C 43.500 0.200 1 464 67 70 ASP N N 123.500 0.200 1 465 68 71 PHE H H 9.130 0.040 1 466 68 71 PHE HA H 4.830 0.040 1 467 68 71 PHE HB2 H 2.620 0.040 2 468 68 71 PHE HB3 H 2.880 0.040 2 469 68 71 PHE HD1 H 7.070 0.040 3 470 68 71 PHE HD2 H 7.070 0.040 3 471 68 71 PHE HE1 H 7.150 0.040 3 472 68 71 PHE HE2 H 7.150 0.040 3 473 68 71 PHE HZ H 7.330 0.040 1 474 68 71 PHE CA C 57.000 0.200 1 475 68 71 PHE CB C 43.000 0.200 1 476 68 71 PHE CD1 C 131.530 0.200 3 477 68 71 PHE CD2 C 131.530 0.200 3 478 68 71 PHE CE1 C 129.900 0.200 3 479 68 71 PHE CE2 C 129.900 0.200 3 480 68 71 PHE CZ C 128.690 0.200 1 481 68 71 PHE N N 116.900 0.200 1 482 69 72 HIS H H 9.350 0.040 1 483 69 72 HIS HA H 5.430 0.040 1 484 69 72 HIS HB2 H 2.860 0.040 2 485 69 72 HIS HB3 H 3.290 0.040 2 486 69 72 HIS HD2 H 6.630 0.040 1 487 69 72 HIS HE1 H 7.890 0.040 1 488 69 72 HIS CA C 55.200 0.200 1 489 69 72 HIS CB C 35.100 0.200 1 490 69 72 HIS N N 120.400 0.200 1 491 70 73 VAL H H 9.610 0.040 1 492 70 73 VAL HA H 4.440 0.040 1 493 70 73 VAL HB H 1.730 0.040 1 494 70 73 VAL HG1 H 0.840 0.040 2 495 70 73 VAL HG2 H 0.800 0.040 2 496 70 73 VAL CA C 62.000 0.200 1 497 70 73 VAL CB C 34.300 0.200 1 498 70 73 VAL N N 124.900 0.200 1 499 71 74 TRP H H 8.790 0.040 1 500 71 74 TRP HA H 4.940 0.040 1 501 71 74 TRP HB2 H 2.540 0.040 2 502 71 74 TRP HB3 H 2.040 0.040 2 503 71 74 TRP HD1 H 6.800 0.040 1 504 71 74 TRP HE1 H 9.910 0.040 1 505 71 74 TRP HE3 H 7.100 0.040 1 506 71 74 TRP HZ2 H 7.080 0.040 1 507 71 74 TRP HZ3 H 6.800 0.040 1 508 71 74 TRP HH2 H 6.810 0.040 1 509 71 74 TRP CA C 55.800 0.200 1 510 71 74 TRP CB C 31.000 0.200 1 511 71 74 TRP CE3 C 119.000 0.200 1 512 71 74 TRP CZ3 C 121.100 0.200 1 513 71 74 TRP CH2 C 124.100 0.200 1 514 71 74 TRP N N 129.500 0.200 1 515 71 74 TRP NE1 N 127.100 0.200 1 516 72 75 GLY HA2 H 3.910 0.040 1 517 72 75 GLY HA3 H 3.910 0.040 1 518 72 75 GLY CA C 44.400 0.200 1 519 73 76 GLY H H 8.710 0.040 1 520 73 76 GLY HA2 H 4.100 0.040 2 521 73 76 GLY HA3 H 3.860 0.040 2 522 73 76 GLY CA C 44.800 0.200 1 523 73 76 GLY N N 105.500 0.200 1 524 74 77 THR H H 9.010 0.040 1 525 74 77 THR HA H 4.460 0.040 1 526 74 77 THR HB H 4.280 0.040 1 527 74 77 THR HG2 H 1.220 0.040 1 528 74 77 THR CA C 62.700 0.200 1 529 74 77 THR CB C 70.000 0.200 1 530 74 77 THR CG2 C 22.500 0.200 1 531 74 77 THR N N 114.200 0.200 1 532 75 78 THR H H 7.960 0.040 1 533 75 78 THR CA C 59.100 0.200 1 534 75 78 THR N N 110.800 0.200 1 535 76 79 ARG CA C 60.300 0.200 1 536 76 79 ARG CB C 29.600 0.200 1 537 77 80 ALA H H 8.290 0.040 1 538 77 80 ALA HA H 4.020 0.040 1 539 77 80 ALA HB H 1.330 0.040 1 540 77 80 ALA CA C 55.400 0.200 1 541 77 80 ALA CB C 18.700 0.200 1 542 77 80 ALA N N 120.500 0.200 1 543 78 81 GLU H H 7.930 0.040 1 544 78 81 GLU HA H 4.040 0.040 1 545 78 81 GLU HB2 H 1.970 0.040 2 546 78 81 GLU HB3 H 2.020 0.040 2 547 78 81 GLU HG2 H 2.100 0.040 2 548 78 81 GLU HG3 H 2.270 0.040 2 549 78 81 GLU CA C 59.700 0.200 1 550 78 81 GLU CB C 30.500 0.200 1 551 78 81 GLU N N 118.800 0.200 1 552 79 82 ALA H H 7.470 0.040 1 553 79 82 ALA HA H 3.880 0.040 1 554 79 82 ALA HB H 1.290 0.040 1 555 79 82 ALA CA C 55.500 0.200 1 556 79 82 ALA CB C 18.400 0.200 1 557 79 82 ALA N N 119.700 0.200 1 558 80 83 GLN H H 8.690 0.040 1 559 80 83 GLN HA H 3.830 0.040 1 560 80 83 GLN HB2 H 2.030 0.040 2 561 80 83 GLN HB3 H 2.150 0.040 2 562 80 83 GLN HG2 H 2.320 0.040 1 563 80 83 GLN HG3 H 2.320 0.040 1 564 80 83 GLN CA C 59.200 0.200 1 565 80 83 GLN CB C 28.700 0.200 1 566 80 83 GLN N N 120.700 0.200 1 567 81 84 ASP H H 8.480 0.040 1 568 81 84 ASP HA H 4.370 0.040 1 569 81 84 ASP HB2 H 2.580 0.040 2 570 81 84 ASP HB3 H 2.810 0.040 2 571 81 84 ASP CA C 58.500 0.200 1 572 81 84 ASP CB C 40.300 0.200 1 573 81 84 ASP N N 123.100 0.200 1 574 82 85 ILE H H 8.340 0.040 1 575 82 85 ILE HA H 3.540 0.040 1 576 82 85 ILE HB H 1.640 0.040 1 577 82 85 ILE HG12 H 2.040 0.040 1 578 82 85 ILE HG13 H 2.040 0.040 1 579 82 85 ILE HG2 H 0.640 0.040 1 580 82 85 ILE HD1 H 0.800 0.040 1 581 82 85 ILE CA C 66.700 0.200 1 582 82 85 ILE CB C 38.500 0.200 1 583 82 85 ILE CG2 C 20.000 0.200 1 584 82 85 ILE CD1 C 14.900 0.200 1 585 82 85 ILE N N 119.300 0.200 1 586 83 86 SER H H 7.880 0.040 1 587 83 86 SER HA H 4.560 0.040 1 588 83 86 SER HB2 H 3.860 0.040 1 589 83 86 SER HB3 H 3.860 0.040 1 590 83 86 SER CA C 63.500 0.200 1 591 83 86 SER N N 114.800 0.200 1 592 84 87 SER H H 8.320 0.040 1 593 84 87 SER HA H 4.400 0.040 1 594 84 87 SER HB2 H 4.070 0.040 1 595 84 87 SER HB3 H 4.070 0.040 1 596 84 87 SER CA C 58.100 0.200 1 597 84 87 SER N N 117.400 0.200 1 598 85 88 ARG H H 7.780 0.040 1 599 85 88 ARG HA H 4.090 0.040 1 600 85 88 ARG HB2 H 1.760 0.040 2 601 85 88 ARG HB3 H 1.930 0.040 2 602 85 88 ARG HG2 H 1.570 0.040 1 603 85 88 ARG HG3 H 1.570 0.040 1 604 85 88 ARG HD2 H 3.090 0.040 1 605 85 88 ARG HD3 H 3.090 0.040 1 606 85 88 ARG CA C 58.700 0.200 1 607 85 88 ARG N N 121.100 0.200 1 608 86 89 VAL H H 8.190 0.040 1 609 86 89 VAL HA H 3.360 0.040 1 610 86 89 VAL HB H 2.300 0.040 1 611 86 89 VAL HG1 H 0.390 0.040 2 612 86 89 VAL HG2 H 0.900 0.040 2 613 86 89 VAL CA C 67.500 0.200 1 614 86 89 VAL CB C 31.000 0.200 1 615 86 89 VAL CG1 C 21.700 0.200 2 616 86 89 VAL CG2 C 25.000 0.200 2 617 86 89 VAL N N 121.200 0.200 1 618 87 90 LEU H H 7.330 0.040 1 619 87 90 LEU HA H 3.690 0.040 1 620 87 90 LEU HB2 H 1.580 0.040 1 621 87 90 LEU HB3 H 1.580 0.040 1 622 87 90 LEU HG H 1.580 0.040 1 623 87 90 LEU HD1 H 0.720 0.040 2 624 87 90 LEU HD2 H 0.680 0.040 2 625 87 90 LEU CA C 58.300 0.200 1 626 87 90 LEU CB C 41.300 0.200 1 627 87 90 LEU CD1 C 25.200 0.200 2 628 87 90 LEU CD2 C 24.900 0.200 2 629 87 90 LEU N N 117.500 0.200 1 630 88 91 GLU H H 7.810 0.040 1 631 88 91 GLU HA H 3.620 0.040 1 632 88 91 GLU HB2 H 1.710 0.040 2 633 88 91 GLU HB3 H 2.130 0.040 2 634 88 91 GLU HG2 H 2.460 0.040 1 635 88 91 GLU HG3 H 2.460 0.040 1 636 88 91 GLU CA C 59.100 0.200 1 637 88 91 GLU CB C 30.600 0.200 1 638 88 91 GLU N N 118.500 0.200 1 639 89 92 ALA H H 7.820 0.040 1 640 89 92 ALA HA H 3.060 0.040 1 641 89 92 ALA HB H 1.490 0.040 1 642 89 92 ALA CA C 54.400 0.200 1 643 89 92 ALA CB C 20.200 0.200 1 644 89 92 ALA N N 121.800 0.200 1 645 90 93 LEU H H 7.570 0.040 1 646 90 93 LEU HA H 4.020 0.040 1 647 90 93 LEU HB2 H 1.310 0.040 2 648 90 93 LEU HB3 H 1.920 0.040 2 649 90 93 LEU HG H 1.860 0.040 1 650 90 93 LEU HD1 H 0.690 0.040 2 651 90 93 LEU HD2 H 0.340 0.040 2 652 90 93 LEU CA C 57.200 0.200 1 653 90 93 LEU CB C 43.700 0.200 1 654 90 93 LEU CG C 26.300 0.200 1 655 90 93 LEU CD1 C 23.100 0.200 2 656 90 93 LEU CD2 C 26.800 0.200 2 657 90 93 LEU N N 113.600 0.200 1 658 91 94 THR H H 7.280 0.040 1 659 91 94 THR HA H 4.510 0.040 1 660 91 94 THR HB H 4.330 0.040 1 661 91 94 THR HG2 H 1.070 0.040 1 662 91 94 THR CA C 61.500 0.200 1 663 91 94 THR CB C 71.300 0.200 1 664 91 94 THR N N 102.400 0.200 1 665 92 95 TYR H H 7.900 0.040 1 666 92 95 TYR HA H 4.330 0.040 1 667 92 95 TYR HB2 H 2.860 0.040 2 668 92 95 TYR HB3 H 3.130 0.040 2 669 92 95 TYR HD1 H 7.270 0.040 3 670 92 95 TYR HD2 H 7.270 0.040 3 671 92 95 TYR HE1 H 6.950 0.040 3 672 92 95 TYR HE2 H 6.950 0.040 3 673 92 95 TYR CA C 59.700 0.200 1 674 92 95 TYR CB C 37.600 0.200 1 675 92 95 TYR CD1 C 134.200 0.200 3 676 92 95 TYR CD2 C 134.200 0.200 3 677 92 95 TYR CE1 C 116.900 0.200 3 678 92 95 TYR CE2 C 116.900 0.200 3 679 92 95 TYR N N 123.600 0.200 1 680 93 96 LYS H H 7.000 0.040 1 681 93 96 LYS HA H 4.550 0.040 1 682 93 96 LYS HB2 H 1.500 0.040 2 683 93 96 LYS HB3 H 1.130 0.040 2 684 93 96 LYS HG2 H 0.920 0.040 2 685 93 96 LYS HG3 H 0.470 0.040 2 686 93 96 LYS HD2 H 1.430 0.040 1 687 93 96 LYS HD3 H 1.430 0.040 1 688 93 96 LYS HE2 H 2.820 0.040 2 689 93 96 LYS HE3 H 3.020 0.040 2 690 93 96 LYS CA C 53.700 0.200 1 691 93 96 LYS CB C 33.500 0.200 1 692 93 96 LYS CG C 23.400 0.200 1 693 93 96 LYS CD C 30.700 0.200 1 694 93 96 LYS CE C 42.000 0.200 1 695 93 96 LYS N N 117.500 0.200 1 696 94 97 PRO HA H 4.370 0.040 1 697 94 97 PRO HB2 H 2.230 0.040 2 698 94 97 PRO HB3 H 1.690 0.040 2 699 94 97 PRO HD2 H 3.440 0.040 2 700 94 97 PRO HD3 H 3.700 0.040 2 701 94 97 PRO CA C 63.600 0.200 1 702 94 97 PRO CB C 32.700 0.200 1 703 95 98 LEU H H 8.380 0.040 1 704 95 98 LEU HA H 4.620 0.040 1 705 95 98 LEU HB2 H 2.420 0.040 2 706 95 98 LEU HB3 H 1.120 0.040 2 707 95 98 LEU HG H 1.820 0.040 1 708 95 98 LEU HD1 H 1.030 0.040 2 709 95 98 LEU HD2 H 0.710 0.040 2 710 95 98 LEU CA C 53.800 0.200 1 711 95 98 LEU CB C 43.600 0.200 1 712 95 98 LEU CG C 27.120 0.200 1 713 95 98 LEU CD1 C 27.800 0.200 2 714 95 98 LEU CD2 C 26.600 0.200 2 715 95 98 LEU N N 125.400 0.200 1 716 96 99 MET H H 8.480 0.040 1 717 96 99 MET HA H 5.480 0.040 1 718 96 99 MET HB2 H 1.860 0.040 2 719 96 99 MET HB3 H 2.040 0.040 2 720 96 99 MET HG2 H 2.560 0.040 2 721 96 99 MET HG3 H 2.310 0.040 2 722 96 99 MET CA C 55.200 0.200 1 723 96 99 MET CB C 37.200 0.200 1 724 96 99 MET CG C 31.800 0.200 1 725 96 99 MET N N 123.100 0.200 1 726 97 100 PHE H H 8.640 0.040 1 727 97 100 PHE HA H 4.390 0.040 1 728 97 100 PHE HB2 H 2.950 0.040 2 729 97 100 PHE HB3 H 3.190 0.040 2 730 97 100 PHE HD1 H 7.280 0.040 3 731 97 100 PHE HD2 H 7.280 0.040 3 732 97 100 PHE HE1 H 7.330 0.040 3 733 97 100 PHE HE2 H 7.330 0.040 3 734 97 100 PHE CA C 60.300 0.200 1 735 97 100 PHE CB C 43.100 0.200 1 736 97 100 PHE CD1 C 131.580 0.200 3 737 97 100 PHE CD2 C 131.580 0.200 3 738 97 100 PHE N N 122.900 0.200 1 739 98 101 GLU H H 8.640 0.040 1 740 98 101 GLU HA H 3.430 0.040 1 741 98 101 GLU HB2 H 2.020 0.040 2 742 98 101 GLU HB3 H 1.800 0.040 2 743 98 101 GLU HG2 H 1.410 0.040 2 744 98 101 GLU HG3 H 1.720 0.040 2 745 98 101 GLU CA C 58.200 0.200 1 746 98 101 GLU CB C 28.400 0.200 1 747 98 101 GLU CG C 37.400 0.200 1 748 98 101 GLU N N 125.300 0.200 1 749 99 102 GLY H H 8.250 0.040 1 750 99 102 GLY HA2 H 3.730 0.040 1 751 99 102 GLY HA3 H 3.730 0.040 1 752 99 102 GLY CA C 45.700 0.200 1 753 99 102 GLY N N 107.100 0.200 1 754 100 103 PHE H H 8.310 0.040 1 755 100 103 PHE HA H 4.730 0.040 1 756 100 103 PHE HB2 H 2.960 0.040 1 757 100 103 PHE HB3 H 2.960 0.040 1 758 100 103 PHE HD1 H 7.120 0.040 3 759 100 103 PHE HD2 H 7.120 0.040 3 760 100 103 PHE HE1 H 7.220 0.040 3 761 100 103 PHE HE2 H 7.220 0.040 3 762 100 103 PHE HZ H 7.240 0.040 1 763 100 103 PHE CA C 57.900 0.200 1 764 100 103 PHE CB C 43.000 0.200 1 765 100 103 PHE CD1 C 132.000 0.200 3 766 100 103 PHE CD2 C 132.000 0.200 3 767 100 103 PHE N N 120.200 0.200 1 768 101 104 THR H H 8.250 0.040 1 769 101 104 THR HA H 4.970 0.040 1 770 101 104 THR HB H 3.840 0.040 1 771 101 104 THR HG2 H 1.060 0.040 1 772 101 104 THR CA C 61.900 0.200 1 773 101 104 THR CB C 71.400 0.200 1 774 101 104 THR N N 116.100 0.200 1 775 102 105 PHE H H 8.840 0.040 1 776 102 105 PHE HA H 5.610 0.040 1 777 102 105 PHE HB2 H 2.850 0.040 2 778 102 105 PHE HB3 H 2.680 0.040 2 779 102 105 PHE HD1 H 6.830 0.040 3 780 102 105 PHE HD2 H 6.830 0.040 3 781 102 105 PHE HE1 H 6.770 0.040 3 782 102 105 PHE HE2 H 6.770 0.040 3 783 102 105 PHE HZ H 7.030 0.040 1 784 102 105 PHE CA C 55.600 0.200 1 785 102 105 PHE CB C 42.600 0.200 1 786 102 105 PHE N N 123.200 0.200 1 787 103 106 VAL H H 8.460 0.040 1 788 103 106 VAL HA H 4.500 0.040 1 789 103 106 VAL HB H 2.000 0.040 1 790 103 106 VAL HG1 H 0.850 0.040 2 791 103 106 VAL HG2 H 0.810 0.040 2 792 103 106 VAL CA C 61.200 0.200 1 793 103 106 VAL CB C 35.200 0.200 1 794 103 106 VAL N N 120.000 0.200 1 795 104 107 ALA H H 9.210 0.040 1 796 104 107 ALA HA H 3.840 0.040 1 797 104 107 ALA HB H 0.900 0.040 1 798 104 107 ALA CA C 52.400 0.200 1 799 104 107 ALA CB C 17.800 0.200 1 800 104 107 ALA N N 130.400 0.200 1 801 105 108 LYS H H 8.670 0.040 1 802 105 108 LYS HA H 4.230 0.040 1 803 105 108 LYS HB2 H 1.630 0.040 1 804 105 108 LYS HB3 H 1.630 0.040 1 805 105 108 LYS HG2 H 1.380 0.040 1 806 105 108 LYS HG3 H 1.380 0.040 1 807 105 108 LYS CA C 56.200 0.200 1 808 105 108 LYS N N 127.100 0.200 1 809 112 115 VAL HA H 4.500 0.040 1 810 112 115 VAL HB H 1.780 0.040 1 811 112 115 VAL HG1 H 0.710 0.040 2 812 112 115 VAL HG2 H 0.640 0.040 2 813 112 115 VAL CA C 62.200 0.200 1 814 112 115 VAL CB C 33.500 0.200 1 815 113 116 ILE H H 8.760 0.040 1 816 113 116 ILE HA H 4.520 0.040 1 817 113 116 ILE HB H 1.840 0.040 1 818 113 116 ILE HG12 H 0.910 0.040 2 819 113 116 ILE HG13 H 1.130 0.040 2 820 113 116 ILE HG2 H 0.740 0.040 1 821 113 116 ILE HD1 H 0.620 0.040 1 822 113 116 ILE CA C 59.900 0.200 1 823 113 116 ILE CB C 41.700 0.200 1 824 113 116 ILE CD1 C 13.900 0.200 1 825 113 116 ILE N N 125.200 0.200 1 826 114 117 THR H H 8.380 0.040 1 827 114 117 THR HA H 4.560 0.040 1 828 114 117 THR HB H 3.930 0.040 1 829 114 117 THR HG2 H 1.140 0.040 1 830 114 117 THR CA C 62.300 0.200 1 831 114 117 THR CB C 69.400 0.200 1 832 114 117 THR N N 119.000 0.200 1 833 115 118 ASP H H 8.920 0.040 1 834 115 118 ASP HA H 4.650 0.040 1 835 115 118 ASP CA C 54.500 0.200 1 836 115 118 ASP CB C 43.300 0.200 1 837 115 118 ASP N N 126.200 0.200 1 838 116 119 THR HA H 3.990 0.040 1 839 116 119 THR HB H 4.230 0.040 1 840 116 119 THR HG2 H 1.270 0.040 1 841 116 119 THR CA C 64.800 0.200 1 842 116 119 THR CB C 69.200 0.200 1 843 116 119 THR CG2 C 22.700 0.200 1 844 117 120 ASP H H 8.360 0.040 1 845 117 120 ASP CA C 54.800 0.200 1 846 117 120 ASP CB C 39.700 0.200 1 847 117 120 ASP N N 120.500 0.200 1 848 118 121 GLY H H 8.310 0.040 1 849 118 121 GLY HA2 H 4.720 0.040 1 850 118 121 GLY HA3 H 4.720 0.040 1 851 118 121 GLY CA C 45.800 0.200 1 852 118 121 GLY N N 108.600 0.200 1 853 119 122 VAL H H 8.500 0.040 1 854 119 122 VAL HA H 4.200 0.040 1 855 119 122 VAL HB H 1.920 0.040 1 856 119 122 VAL HG1 H 0.800 0.040 2 857 119 122 VAL HG2 H 0.850 0.040 2 858 119 122 VAL CA C 63.200 0.200 1 859 119 122 VAL CB C 36.000 0.200 1 860 119 122 VAL N N 118.600 0.200 1 861 120 123 THR H H 9.700 0.040 1 862 120 123 THR HA H 4.030 0.040 1 863 120 123 THR HB H 4.090 0.040 1 864 120 123 THR HG2 H 1.100 0.040 1 865 120 123 THR CA C 64.800 0.200 1 866 120 123 THR CB C 68.400 0.200 1 867 120 123 THR N N 123.300 0.200 1 868 121 124 LYS H H 8.650 0.040 1 869 121 124 LYS HA H 4.550 0.040 1 870 121 124 LYS HB2 H 1.720 0.040 1 871 121 124 LYS HB3 H 1.720 0.040 1 872 121 124 LYS CA C 54.300 0.200 1 873 121 124 LYS N N 125.500 0.200 1 874 122 125 HIS H H 8.580 0.040 1 875 122 125 HIS HA H 5.080 0.040 1 876 122 125 HIS HB2 H 1.990 0.040 2 877 122 125 HIS HB3 H 2.640 0.040 2 878 122 125 HIS CA C 51.600 0.200 1 879 122 125 HIS CB C 31.600 0.200 1 880 122 125 HIS N N 121.400 0.200 1 881 123 126 GLY H H 10.010 0.040 1 882 123 126 GLY HA2 H 4.900 0.040 1 883 123 126 GLY HA3 H 4.900 0.040 1 884 123 126 GLY CA C 44.200 0.200 1 885 123 126 GLY N N 114.000 0.200 1 886 124 127 ILE H H 8.740 0.040 1 887 124 127 ILE HA H 4.480 0.040 1 888 124 127 ILE HB H 1.270 0.040 1 889 124 127 ILE HG12 H 0.770 0.040 2 890 124 127 ILE HG13 H 0.600 0.040 2 891 124 127 ILE HG2 H 0.480 0.040 1 892 124 127 ILE HD1 H 0.400 0.040 1 893 124 127 ILE CA C 60.700 0.200 1 894 124 127 ILE CB C 41.100 0.200 1 895 124 127 ILE CG1 C 28.300 0.200 1 896 124 127 ILE CG2 C 17.900 0.200 1 897 124 127 ILE CD1 C 14.300 0.200 1 898 124 127 ILE N N 124.000 0.200 1 899 125 128 ILE H H 8.640 0.040 1 900 125 128 ILE HA H 4.780 0.040 1 901 125 128 ILE HB H 1.820 0.040 1 902 125 128 ILE HG12 H 1.440 0.040 2 903 125 128 ILE HG13 H 1.250 0.040 2 904 125 128 ILE HG2 H 0.750 0.040 1 905 125 128 ILE CA C 60.100 0.200 1 906 125 128 ILE CB C 41.800 0.200 1 907 125 128 ILE N N 126.200 0.200 1 908 126 129 LYS H H 8.990 0.040 1 909 126 129 LYS HA H 5.410 0.040 1 910 126 129 LYS HB2 H 1.420 0.040 2 911 126 129 LYS HB3 H 1.530 0.040 2 912 126 129 LYS HG2 H 1.290 0.040 2 913 126 129 LYS HG3 H 1.270 0.040 2 914 126 129 LYS CA C 55.600 0.200 1 915 126 129 LYS CB C 36.100 0.200 1 916 126 129 LYS N N 126.300 0.200 1 917 127 130 VAL H H 8.880 0.040 1 918 127 130 VAL HA H 4.560 0.040 1 919 127 130 VAL HB H 1.840 0.040 1 920 127 130 VAL HG1 H -0.060 0.040 2 921 127 130 VAL HG2 H 0.700 0.040 2 922 127 130 VAL CA C 61.100 0.200 1 923 127 130 VAL CB C 36.000 0.200 1 924 127 130 VAL CG1 C 21.400 0.200 2 925 127 130 VAL CG2 C 22.700 0.200 2 926 127 130 VAL N N 126.300 0.200 1 927 128 131 ARG H H 8.720 0.040 1 928 128 131 ARG HA H 4.960 0.040 1 929 128 131 ARG HB2 H 1.500 0.040 2 930 128 131 ARG HB3 H 1.620 0.040 2 931 128 131 ARG CA C 55.600 0.200 1 932 128 131 ARG CB C 32.600 0.200 1 933 128 131 ARG N N 126.600 0.200 1 934 129 132 PHE H H 9.720 0.040 1 935 129 132 PHE HA H 5.610 0.040 1 936 129 132 PHE HB2 H 2.950 0.040 2 937 129 132 PHE HB3 H 2.910 0.040 2 938 129 132 PHE HD1 H 7.050 0.040 3 939 129 132 PHE HD2 H 7.050 0.040 3 940 129 132 PHE HE1 H 7.240 0.040 3 941 129 132 PHE HE2 H 7.240 0.040 3 942 129 132 PHE HZ H 7.160 0.040 1 943 129 132 PHE CA C 56.600 0.200 1 944 129 132 PHE CB C 42.400 0.200 1 945 129 132 PHE N N 125.700 0.200 1 946 130 133 THR H H 9.100 0.040 1 947 130 133 THR HA H 5.070 0.040 1 948 130 133 THR HB H 4.120 0.040 1 949 130 133 THR HG2 H 1.190 0.040 1 950 130 133 THR CA C 61.800 0.200 1 951 130 133 THR CB C 71.100 0.200 1 952 130 133 THR N N 114.700 0.200 1 953 131 134 ILE H H 8.400 0.040 1 954 131 134 ILE HB H 1.790 0.040 1 955 131 134 ILE HG2 H 0.850 0.040 1 956 131 134 ILE CA C 61.400 0.200 1 957 131 134 ILE N N 123.000 0.200 1 958 200 138 THR HA H 4.240 0.040 1 959 200 138 THR HB H 3.870 0.040 1 960 200 138 THR CA C 62.000 0.200 1 961 200 138 THR CB C 69.900 0.200 1 962 201 139 GLY H H 7.900 0.040 1 963 201 139 GLY HA2 H 3.700 0.040 2 964 201 139 GLY HA3 H 3.640 0.040 2 965 201 139 GLY CA C 45.700 0.200 1 966 201 139 GLY N N 117.200 0.200 1 stop_ save_