data_16057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of protein gp15 of bacteriophage SPP1 ; _BMRB_accession_number 16057 _BMRB_flat_file_name bmr16057.str _Entry_type original _Submission_date 2008-12-12 _Accession_date 2008-12-12 _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" 546 "13C chemical shifts" 382 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 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_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _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 gp15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $gp15 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_gp15 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp15 _Molecular_mass 11270.051 _Mol_thiol_state 'all free' loop_ _Biological_function 'SPP1 head-to-tail connector protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; QRVKRLLSITNDKHDEYLTE MVPLLVEFAKDECHNPFIDK DGNESIPSGVLIFVAKAAQF YMTNAGLTGRSMDTVSYNFA TEIPSTILKKLNPYRKMAR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 39 GLN 2 40 ARG 3 41 VAL 4 42 LYS 5 43 ARG 6 44 LEU 7 45 LEU 8 46 SER 9 47 ILE 10 48 THR 11 49 ASN 12 50 ASP 13 51 LYS 14 52 HIS 15 53 ASP 16 54 GLU 17 55 TYR 18 56 LEU 19 57 THR 20 58 GLU 21 59 MET 22 60 VAL 23 61 PRO 24 62 LEU 25 63 LEU 26 64 VAL 27 65 GLU 28 66 PHE 29 67 ALA 30 68 LYS 31 69 ASP 32 70 GLU 33 71 CYS 34 72 HIS 35 73 ASN 36 74 PRO 37 75 PHE 38 76 ILE 39 77 ASP 40 78 LYS 41 79 ASP 42 80 GLY 43 81 ASN 44 82 GLU 45 83 SER 46 84 ILE 47 85 PRO 48 86 SER 49 87 GLY 50 88 VAL 51 89 LEU 52 90 ILE 53 91 PHE 54 92 VAL 55 93 ALA 56 94 LYS 57 95 ALA 58 96 ALA 59 97 GLN 60 98 PHE 61 99 TYR 62 100 MET 63 101 THR 64 102 ASN 65 103 ALA 66 104 GLY 67 105 LEU 68 106 THR 69 107 GLY 70 108 ARG 71 109 SER 72 110 MET 73 111 ASP 74 112 THR 75 113 VAL 76 114 SER 77 115 TYR 78 116 ASN 79 117 PHE 80 118 ALA 81 119 THR 82 120 GLU 83 121 ILE 84 122 PRO 85 123 SER 86 124 THR 87 125 ILE 88 126 LEU 89 127 LYS 90 128 LYS 91 129 LEU 92 130 ASN 93 131 PRO 94 132 TYR 95 133 ARG 96 134 LYS 97 135 MET 98 136 ALA 99 137 ARG 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 2KBZ "Nmr Structure Of Protein Gp15 Of Bacteriophage Spp1" 100.00 99 100.00 100.00 7.71e-67 PDB 5A20 "Structure Of Bacteriophage Spp1 Head-to-tail Interface Filled With Dna And Tape Measure Protein" 100.00 102 100.00 100.00 7.74e-67 PDB 5A21 "Structure Of Bacteriophage Spp1 Head-to-tail Interface Without Dna And Tape Measure Protein" 100.00 102 100.00 100.00 7.74e-67 EMBL CAA61872 "15 [Bacillus phage SPP1]" 100.00 102 100.00 100.00 7.74e-67 EMBL CAA66546 "unnamed protein product [Bacillus phage SPP1]" 100.00 102 100.00 100.00 7.74e-67 REF NP_690676 "hypothetical protein SPP1p025 [Bacillus phage SPP1]" 100.00 102 100.00 100.00 7.74e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gp15 'Bacteriophage 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 _Vector_name $gp15 'recombinant technology' . Escherichia coli 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 $gp15 0.5 mM '[U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp15 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance 2' _Field_strength 600 _Details 'With 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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_H-D_exchange_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H-D exchange' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_nOe_transfer_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N nOe transfer' _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_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _Sample_label $sample_2 save_ save_3D_HCCH_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_2 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144954 $entry_citation $entry_citation TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 $entry_citation $entry_citation TSP N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329112 $entry_citation $entry_citation 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 HNHA' '3D HNCO' '3D HNCA' '3D HNCACO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH TOCSY' 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 entity _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 41 3 VAL HA H 3.360 0.02 1 2 41 3 VAL HB H 2.180 0.02 1 3 41 3 VAL HG1 H 0.660 0.02 1 4 41 3 VAL HG2 H 0.880 0.02 1 5 41 3 VAL CA C 64.070 0.10 1 6 41 3 VAL CB C 28.620 0.10 1 7 41 3 VAL CG1 C 18.540 0.10 1 8 41 3 VAL CG2 C 20.340 0.10 1 9 42 4 LYS H H 8.223 0.02 1 10 42 4 LYS HA H 3.610 0.02 1 11 42 4 LYS HB2 H 2.160 0.02 1 12 42 4 LYS HB3 H 1.790 0.02 1 13 42 4 LYS HE2 H 2.870 0.02 1 14 42 4 LYS HE3 H 2.870 0.02 1 15 42 4 LYS HG2 H 1.710 0.02 1 16 42 4 LYS HG3 H 1.710 0.02 1 17 42 4 LYS C C 175.928 0.10 1 18 42 4 LYS CA C 58.640 0.10 1 19 42 4 LYS CB C 28.640 0.10 1 20 42 4 LYS CE C 39.000 0.10 1 21 42 4 LYS N N 118.080 0.10 1 22 43 5 ARG H H 7.920 0.02 1 23 43 5 ARG HA H 4.060 0.02 1 24 43 5 ARG HB2 H 1.880 0.02 1 25 43 5 ARG HB3 H 1.880 0.02 1 26 43 5 ARG HD2 H 3.150 0.02 1 27 43 5 ARG HD3 H 3.150 0.02 1 28 43 5 ARG HG2 H 1.750 0.02 1 29 43 5 ARG HG3 H 1.750 0.02 1 30 43 5 ARG C C 177.798 0.10 1 31 43 5 ARG CA C 56.640 0.10 1 32 43 5 ARG CB C 27.200 0.10 1 33 43 5 ARG CD C 40.720 0.10 1 34 43 5 ARG N N 117.720 0.10 1 35 44 6 LEU H H 7.660 0.02 1 36 44 6 LEU HA H 4.100 0.02 1 37 44 6 LEU HB2 H 1.330 0.02 1 38 44 6 LEU HB3 H 1.840 0.02 1 39 44 6 LEU HD1 H 0.670 0.02 1 40 44 6 LEU HD2 H 0.730 0.02 1 41 44 6 LEU HG H 1.670 0.02 1 42 44 6 LEU C C 176.114 0.10 1 43 44 6 LEU CA C 55.100 0.10 1 44 44 6 LEU CB C 39.570 0.10 1 45 44 6 LEU CD1 C 23.300 0.10 1 46 44 6 LEU CD2 C 20.780 0.10 1 47 44 6 LEU CG C 24.850 0.10 1 48 44 6 LEU N N 121.040 0.10 1 49 45 7 LEU H H 7.520 0.02 1 50 45 7 LEU HA H 4.350 0.02 1 51 45 7 LEU HB2 H 1.650 0.02 1 52 45 7 LEU HB3 H 1.650 0.02 1 53 45 7 LEU HD1 H 0.720 0.02 1 54 45 7 LEU HD2 H 0.750 0.02 1 55 45 7 LEU HG H 1.720 0.02 1 56 45 7 LEU C C 172.937 0.10 1 57 45 7 LEU CA C 51.480 0.10 1 58 45 7 LEU CB C 40.300 0.10 1 59 45 7 LEU CD1 C 18.820 0.10 1 60 45 7 LEU CD2 C 22.240 0.10 1 61 45 7 LEU CG C 24.000 0.10 1 62 45 7 LEU N N 116.660 0.10 1 63 46 8 SER H H 7.840 0.02 1 64 46 8 SER HA H 3.960 0.02 1 65 46 8 SER HB2 H 4.020 0.02 1 66 46 8 SER HB3 H 4.020 0.02 1 67 46 8 SER CA C 56.360 0.10 1 68 46 8 SER CB C 58.870 0.10 1 69 46 8 SER N N 113.750 0.10 1 70 47 9 ILE H H 8.290 0.02 1 71 47 9 ILE HA H 4.230 0.02 1 72 47 9 ILE HB H 1.530 0.02 1 73 47 9 ILE HD1 H 0.770 0.02 1 74 47 9 ILE HG12 H 1.580 0.02 1 75 47 9 ILE HG13 H 1.000 0.02 1 76 47 9 ILE HG2 H 1.190 0.02 1 77 47 9 ILE C C 174.540 0.10 1 78 47 9 ILE CA C 58.680 0.10 1 79 47 9 ILE CB C 36.912 0.10 1 80 47 9 ILE CD1 C 11.570 0.10 1 81 47 9 ILE CG1 C 24.350 0.10 1 82 47 9 ILE CG2 C 15.960 0.10 1 83 47 9 ILE N N 119.850 0.10 1 84 48 10 THR H H 8.760 0.02 1 85 48 10 THR HA H 4.465 0.02 1 86 48 10 THR HB H 4.490 0.02 1 87 48 10 THR HG2 H 1.070 0.02 1 88 48 10 THR C C 171.266 0.10 1 89 48 10 THR CA C 58.390 0.10 1 90 48 10 THR CB C 66.310 0.10 1 91 48 10 THR CG2 C 18.530 0.10 1 92 48 10 THR N N 117.590 0.10 1 93 49 11 ASN H H 7.360 0.02 1 94 49 11 ASN HA H 4.909 0.02 1 95 49 11 ASN HB2 H 3.154 0.02 1 96 49 11 ASN HB3 H 2.900 0.02 1 97 49 11 ASN HD21 H 6.890 0.02 1 98 49 11 ASN HD22 H 7.640 0.02 1 99 49 11 ASN C C 172.506 0.10 1 100 49 11 ASN CA C 49.430 0.10 1 101 49 11 ASN CB C 37.420 0.10 1 102 49 11 ASN N N 113.560 0.10 1 103 49 11 ASN ND2 N 118.640 0.10 1 104 50 12 ASP H H 8.256 0.02 1 105 50 12 ASP HA H 4.650 0.02 1 106 50 12 ASP HB2 H 2.900 0.02 1 107 50 12 ASP HB3 H 2.608 0.02 1 108 50 12 ASP C C 176.400 0.10 1 109 50 12 ASP CA C 51.210 0.10 1 110 50 12 ASP CB C 38.080 0.10 1 111 50 12 ASP N N 117.210 0.10 1 112 51 13 LYS H H 7.895 0.02 1 113 51 13 LYS HA H 3.840 0.02 1 114 51 13 LYS HB2 H 1.370 0.02 1 115 51 13 LYS HB3 H 1.510 0.02 1 116 51 13 LYS HD2 H 1.520 0.02 1 117 51 13 LYS HD3 H 1.520 0.02 1 118 51 13 LYS HE2 H 2.870 0.02 1 119 51 13 LYS HE3 H 2.870 0.02 1 120 51 13 LYS HG2 H 1.097 0.02 1 121 51 13 LYS HG3 H 1.097 0.02 1 122 51 13 LYS C C 174.700 0.10 1 123 51 13 LYS CA C 56.320 0.10 1 124 51 13 LYS CB C 29.760 0.10 1 125 51 13 LYS CD C 26.320 0.10 1 126 51 13 LYS CE C 39.170 0.10 1 127 51 13 LYS CG C 22.160 0.10 1 128 51 13 LYS N N 120.500 0.10 1 129 52 14 HIS H H 9.000 0.02 1 130 52 14 HIS HA H 5.120 0.02 1 131 52 14 HIS HB2 H 3.440 0.02 1 132 52 14 HIS HB3 H 3.030 0.02 1 133 52 14 HIS HD2 H 6.830 0.02 1 134 52 14 HIS C C 173.200 0.10 1 135 52 14 HIS CA C 52.370 0.10 1 136 52 14 HIS CB C 27.520 0.10 1 137 52 14 HIS N N 116.200 0.10 1 138 53 15 ASP H H 7.640 0.02 1 139 53 15 ASP HA H 4.120 0.02 1 140 53 15 ASP HB2 H 2.810 0.02 1 141 53 15 ASP HB3 H 2.600 0.02 1 142 53 15 ASP C C 176.183 0.10 1 143 53 15 ASP CA C 56.060 0.10 1 144 53 15 ASP CB C 36.350 0.10 1 145 53 15 ASP N N 122.780 0.10 1 146 54 16 GLU H H 8.890 0.02 1 147 54 16 GLU HA H 4.020 0.02 1 148 54 16 GLU HB2 H 2.080 0.02 1 149 54 16 GLU HB3 H 2.080 0.02 1 150 54 16 GLU HG2 H 2.377 0.02 1 151 54 16 GLU HG3 H 2.240 0.02 1 152 54 16 GLU CA C 57.770 0.10 1 153 54 16 GLU CB C 26.330 0.10 1 154 54 16 GLU CG C 33.940 0.10 1 155 54 16 GLU N N 122.770 0.10 1 156 55 17 TYR H H 8.130 0.02 1 157 55 17 TYR HA H 4.390 0.02 1 158 55 17 TYR HB2 H 3.350 0.02 1 159 55 17 TYR HB3 H 3.030 0.02 1 160 55 17 TYR HD1 H 7.060 0.02 1 161 55 17 TYR HE1 H 6.630 0.02 1 162 55 17 TYR C C 175.213 0.10 1 163 55 17 TYR CA C 58.150 0.10 1 164 55 17 TYR CB C 36.000 0.10 1 165 55 17 TYR CE1 C 119.300 0.10 1 166 55 17 TYR CE2 C 119.300 0.10 1 167 55 17 TYR N N 121.000 0.10 1 168 56 18 LEU H H 8.740 0.02 1 169 56 18 LEU HA H 3.710 0.02 1 170 56 18 LEU HB2 H 1.200 0.02 1 171 56 18 LEU HB3 H 1.980 0.02 1 172 56 18 LEU HD1 H 0.720 0.02 1 173 56 18 LEU HD2 H 0.800 0.02 1 174 56 18 LEU HG H 2.080 0.02 1 175 56 18 LEU C C 175.500 0.10 1 176 56 18 LEU CA C 55.470 0.10 1 177 56 18 LEU CB C 39.920 0.10 1 178 56 18 LEU CD1 C 19.620 0.10 1 179 56 18 LEU CD2 C 23.950 0.10 1 180 56 18 LEU CG C 24.440 0.10 1 181 56 18 LEU N N 118.100 0.10 1 182 57 19 THR H H 8.420 0.02 1 183 57 19 THR HA H 3.820 0.02 1 184 57 19 THR HB H 4.340 0.02 1 185 57 19 THR HG2 H 1.260 0.02 1 186 57 19 THR C C 172.234 0.10 1 187 57 19 THR CA C 64.220 0.10 1 188 57 19 THR CB C 66.050 0.10 1 189 57 19 THR CG2 C 18.460 0.10 1 190 57 19 THR N N 114.940 0.10 1 191 58 20 GLU H H 7.087 0.02 1 192 58 20 GLU HA H 4.320 0.02 1 193 58 20 GLU HB2 H 2.060 0.02 1 194 58 20 GLU HB3 H 2.060 0.02 1 195 58 20 GLU HG2 H 2.160 0.02 1 196 58 20 GLU HG3 H 2.310 0.02 1 197 58 20 GLU C C 175.554 0.10 1 198 58 20 GLU CA C 55.170 0.10 1 199 58 20 GLU CB C 27.920 0.10 1 200 58 20 GLU CG C 33.660 0.10 1 201 58 20 GLU N N 117.800 0.10 1 202 59 21 MET H H 8.320 0.02 1 203 59 21 MET HA H 4.330 0.02 1 204 59 21 MET HB2 H 1.420 0.02 1 205 59 21 MET HB3 H 1.520 0.02 1 206 59 21 MET HE H 1.370 0.02 1 207 59 21 MET HG2 H 2.160 0.02 1 208 59 21 MET HG3 H 2.010 0.02 1 209 59 21 MET C C 175.330 0.10 1 210 59 21 MET CA C 54.270 0.10 1 211 59 21 MET CB C 30.620 0.10 1 212 59 21 MET CE C 14.410 0.10 1 213 59 21 MET CG C 29.310 0.10 1 214 59 21 MET N N 116.300 0.10 1 215 60 22 VAL H H 8.800 0.02 1 216 60 22 VAL HA H 3.630 0.02 1 217 60 22 VAL HB H 2.360 0.02 1 218 60 22 VAL HG1 H 0.940 0.02 1 219 60 22 VAL HG2 H 0.940 0.02 1 220 60 22 VAL C C 172.042 0.10 1 221 60 22 VAL CA C 66.980 0.10 1 222 60 22 VAL CB C 26.120 0.10 1 223 60 22 VAL CG1 C 22.670 0.10 1 224 60 22 VAL CG2 C 22.670 0.10 1 225 60 22 VAL N N 117.600 0.10 1 226 61 23 PRO HA H 4.270 0.02 1 227 61 23 PRO HB2 H 2.310 0.02 1 228 61 23 PRO HB3 H 1.830 0.02 1 229 61 23 PRO HD2 H 3.450 0.02 1 230 61 23 PRO HD3 H 3.580 0.02 1 231 61 23 PRO HG2 H 2.170 0.02 1 232 61 23 PRO HG3 H 2.030 0.02 1 233 61 23 PRO C C 177.110 0.10 1 234 61 23 PRO CA C 63.460 0.10 1 235 61 23 PRO CB C 28.400 0.10 1 236 61 23 PRO CD C 47.160 0.10 1 237 62 24 LEU H H 6.700 0.02 1 238 62 24 LEU HA H 4.250 0.02 1 239 62 24 LEU HB2 H 1.720 0.02 1 240 62 24 LEU HB3 H 2.200 0.02 1 241 62 24 LEU HD1 H 0.980 0.02 1 242 62 24 LEU HD2 H 0.980 0.02 1 243 62 24 LEU HG H 2.030 0.02 1 244 62 24 LEU C C 177.872 0.10 1 245 62 24 LEU CA C 55.130 0.10 1 246 62 24 LEU CB C 39.440 0.10 1 247 62 24 LEU CD1 C 23.450 0.10 1 248 62 24 LEU CD2 C 23.450 0.10 1 249 62 24 LEU CG C 23.630 0.10 1 250 62 24 LEU N N 115.750 0.10 1 251 63 25 LEU H H 8.190 0.02 1 252 63 25 LEU HA H 3.920 0.02 1 253 63 25 LEU HB2 H 1.210 0.02 1 254 63 25 LEU HB3 H 2.110 0.02 1 255 63 25 LEU HD1 H -0.030 0.02 1 256 63 25 LEU HD2 H 0.720 0.02 1 257 63 25 LEU HG H 1.410 0.02 1 258 63 25 LEU C C 176.367 0.10 1 259 63 25 LEU CA C 54.950 0.10 1 260 63 25 LEU CB C 41.090 0.10 1 261 63 25 LEU CD1 C 20.140 0.10 1 262 63 25 LEU CD2 C 24.200 0.10 1 263 63 25 LEU CG C 24.700 0.10 1 264 63 25 LEU N N 121.800 0.10 1 265 64 26 VAL H H 8.590 0.02 1 266 64 26 VAL HA H 3.480 0.02 1 267 64 26 VAL HB H 2.180 0.02 1 268 64 26 VAL HG1 H 0.960 0.02 1 269 64 26 VAL HG2 H 1.020 0.02 1 270 64 26 VAL C C 174.801 0.10 1 271 64 26 VAL CA C 64.860 0.10 1 272 64 26 VAL CB C 28.900 0.10 1 273 64 26 VAL CG1 C 19.420 0.10 1 274 64 26 VAL CG2 C 21.770 0.10 1 275 64 26 VAL N N 120.990 0.10 1 276 65 27 GLU H H 8.090 0.02 1 277 65 27 GLU HA H 3.970 0.02 1 278 65 27 GLU HB2 H 2.170 0.02 1 279 65 27 GLU HB3 H 2.230 0.02 1 280 65 27 GLU HG2 H 2.420 0.02 1 281 65 27 GLU HG3 H 2.420 0.02 1 282 65 27 GLU C C 176.169 0.10 1 283 65 27 GLU CA C 56.990 0.10 1 284 65 27 GLU CB C 26.540 0.10 1 285 65 27 GLU CG C 33.980 0.10 1 286 65 27 GLU N N 118.990 0.10 1 287 66 28 PHE H H 8.075 0.02 1 288 66 28 PHE HA H 4.570 0.02 1 289 66 28 PHE HB2 H 3.190 0.02 1 290 66 28 PHE HB3 H 3.580 0.02 1 291 66 28 PHE HD1 H 7.390 0.02 1 292 66 28 PHE HD2 H 7.390 0.02 1 293 66 28 PHE HE1 H 7.210 0.02 1 294 66 28 PHE HZ H 7.020 0.02 1 295 66 28 PHE C C 173.482 0.10 1 296 66 28 PHE CA C 58.390 0.10 1 297 66 28 PHE CB C 36.680 0.10 1 298 66 28 PHE N N 119.000 0.10 1 299 67 29 ALA H H 8.420 0.02 1 300 67 29 ALA HA H 3.500 0.02 1 301 67 29 ALA HB H 1.490 0.02 1 302 67 29 ALA C C 176.624 0.10 1 303 67 29 ALA CA C 52.800 0.10 1 304 67 29 ALA CB C 15.290 0.10 1 305 67 29 ALA N N 121.810 0.10 1 306 68 30 LYS H H 8.227 0.02 1 307 68 30 LYS HA H 4.090 0.02 1 308 68 30 LYS HB2 H 1.860 0.02 1 309 68 30 LYS HB3 H 1.860 0.02 1 310 68 30 LYS HD2 H 1.620 0.02 1 311 68 30 LYS HD3 H 1.620 0.02 1 312 68 30 LYS HE2 H 2.980 0.02 1 313 68 30 LYS HE3 H 2.980 0.02 1 314 68 30 LYS HG2 H 1.370 0.02 1 315 68 30 LYS HG3 H 1.370 0.02 1 316 68 30 LYS C C 177.400 0.10 1 317 68 30 LYS CA C 56.700 0.10 1 318 68 30 LYS CB C 31.230 0.10 1 319 68 30 LYS CD C 26.320 0.10 1 320 68 30 LYS CE C 39.440 0.10 1 321 68 30 LYS CG C 21.730 0.10 1 322 68 30 LYS N N 117.500 0.10 1 323 69 31 ASP H H 7.820 0.02 1 324 69 31 ASP HA H 4.210 0.02 1 325 69 31 ASP HB2 H 2.630 0.02 1 326 69 31 ASP HB3 H 2.740 0.02 1 327 69 31 ASP C C 176.438 0.10 1 328 69 31 ASP CA C 54.310 0.10 1 329 69 31 ASP CB C 38.320 0.10 1 330 69 31 ASP N N 120.370 0.10 1 331 70 32 GLU H H 8.840 0.02 1 332 70 32 GLU HA H 3.730 0.02 1 333 70 32 GLU HB2 H 1.290 0.02 1 334 70 32 GLU HB3 H 1.290 0.02 1 335 70 32 GLU HG2 H 1.520 0.02 1 336 70 32 GLU HG3 H 1.610 0.02 1 337 70 32 GLU C C 176.119 0.10 1 338 70 32 GLU CA C 55.270 0.10 1 339 70 32 GLU CB C 26.810 0.10 1 340 70 32 GLU CG C 32.710 0.10 1 341 70 32 GLU N N 120.750 0.10 1 342 71 33 CYS H H 7.960 0.02 1 343 71 33 CYS HA H 4.070 0.02 1 344 71 33 CYS HB2 H 3.270 0.02 1 345 71 33 CYS HB3 H 2.810 0.02 1 346 71 33 CYS C C 170.993 0.10 1 347 71 33 CYS CA C 58.160 0.10 1 348 71 33 CYS CB C 26.000 0.10 1 349 71 33 CYS N N 111.530 0.10 1 350 72 34 HIS H H 7.560 0.02 1 351 72 34 HIS HA H 4.040 0.02 1 352 72 34 HIS HB2 H 3.370 0.02 1 353 72 34 HIS HB3 H 3.220 0.02 1 354 72 34 HIS C C 170.400 0.10 1 355 72 34 HIS CA C 53.230 0.10 1 356 72 34 HIS CB C 23.830 0.10 1 357 72 34 HIS N N 118.100 0.10 1 358 73 35 ASN H H 7.590 0.02 1 359 73 35 ASN HA H 4.805 0.02 1 360 73 35 ASN HB2 H 2.190 0.02 1 361 73 35 ASN HB3 H 2.190 0.02 1 362 73 35 ASN HD21 H 7.400 0.02 1 363 73 35 ASN HD22 H 8.050 0.02 1 364 73 35 ASN C C 170.429 0.10 1 365 73 35 ASN CA C 46.130 0.10 1 366 73 35 ASN CB C 39.580 0.10 1 367 73 35 ASN N N 112.400 0.10 1 368 73 35 ASN ND2 N 114.610 0.10 1 369 74 36 PRO HA H 4.120 0.02 1 370 74 36 PRO HB2 H 1.910 0.02 1 371 74 36 PRO HB3 H 2.120 0.02 1 372 74 36 PRO HD2 H 3.470 0.02 1 373 74 36 PRO HD3 H 3.800 0.02 1 374 74 36 PRO HG2 H 1.920 0.02 1 375 74 36 PRO HG3 H 1.920 0.02 1 376 74 36 PRO C C 173.450 0.10 1 377 74 36 PRO CA C 59.950 0.10 1 378 74 36 PRO CB C 29.200 0.10 1 379 74 36 PRO CD C 47.400 0.10 1 380 74 36 PRO CG C 24.150 0.10 1 381 75 37 PHE H H 8.057 0.02 1 382 75 37 PHE HA H 4.200 0.02 1 383 75 37 PHE HB2 H 3.210 0.02 1 384 75 37 PHE HB3 H 3.050 0.02 1 385 75 37 PHE HD1 H 7.020 0.02 1 386 75 37 PHE HD2 H 7.000 0.02 1 387 75 37 PHE HE1 H 6.870 0.02 1 388 75 37 PHE C C 171.107 0.10 1 389 75 37 PHE CA C 55.120 0.10 1 390 75 37 PHE CB C 33.760 0.10 1 391 75 37 PHE CZ C 113.600 0.10 1 392 76 38 ILE H H 7.610 0.02 1 393 76 38 ILE HA H 4.870 0.02 1 394 76 38 ILE HB H 1.580 0.02 1 395 76 38 ILE HD1 H 0.780 0.02 1 396 76 38 ILE HG12 H 0.920 0.02 1 397 76 38 ILE HG13 H 1.420 0.02 1 398 76 38 ILE HG2 H 0.780 0.02 1 399 76 38 ILE C C 174.180 0.10 1 400 76 38 ILE CA C 56.300 0.10 1 401 76 38 ILE CB C 38.040 0.10 1 402 76 38 ILE CD1 C 9.920 0.10 1 403 76 38 ILE CG1 C 23.430 0.10 1 404 76 38 ILE CG2 C 14.640 0.10 1 405 76 38 ILE N N 113.800 0.10 1 406 77 39 ASP H H 8.830 0.02 1 407 77 39 ASP HA H 4.710 0.02 1 408 77 39 ASP HB2 H 3.420 0.02 1 409 77 39 ASP HB3 H 2.720 0.02 1 410 77 39 ASP C C 175.969 0.10 1 411 77 39 ASP CA C 49.800 0.10 1 412 77 39 ASP CB C 39.180 0.10 1 413 77 39 ASP N N 125.380 0.10 1 414 78 40 LYS H H 8.370 0.02 1 415 78 40 LYS HA H 4.100 0.02 1 416 78 40 LYS HB2 H 1.900 0.02 1 417 78 40 LYS HB3 H 1.900 0.02 1 418 78 40 LYS HG2 H 1.410 0.02 1 419 78 40 LYS HG3 H 1.410 0.02 1 420 78 40 LYS C C 174.100 0.10 1 421 78 40 LYS CA C 55.800 0.10 1 422 78 40 LYS CB C 29.120 0.10 1 423 78 40 LYS N N 116.800 0.10 1 424 79 41 ASP H H 8.030 0.02 1 425 79 41 ASP HA H 4.810 0.02 1 426 79 41 ASP HB2 H 2.615 0.02 1 427 79 41 ASP HB3 H 2.860 0.02 1 428 79 41 ASP C C 173.360 0.10 1 429 79 41 ASP CA C 51.650 0.10 1 430 79 41 ASP CB C 39.570 0.10 1 431 79 41 ASP N N 118.660 0.10 1 432 80 42 GLY H H 8.090 0.02 1 433 80 42 GLY HA2 H 4.230 0.02 1 434 80 42 GLY HA3 H 3.490 0.02 1 435 80 42 GLY C C 171.399 0.10 1 436 80 42 GLY CA C 42.720 0.10 1 437 80 42 GLY N N 107.750 0.10 1 438 81 43 ASN H H 8.470 0.02 1 439 81 43 ASN HA H 4.815 0.02 1 440 81 43 ASN HB2 H 2.915 0.02 1 441 81 43 ASN HB3 H 2.600 0.02 1 442 81 43 ASN HD21 H 7.090 0.02 1 443 81 43 ASN HD22 H 8.300 0.02 1 444 81 43 ASN C C 172.066 0.10 1 445 81 43 ASN CA C 49.580 0.10 1 446 81 43 ASN CB C 36.800 0.10 1 447 81 43 ASN N N 117.600 0.10 1 448 81 43 ASN ND2 N 120.000 0.10 1 449 82 44 GLU H H 8.730 0.02 1 450 82 44 GLU HA H 4.370 0.02 1 451 82 44 GLU HB2 H 2.010 0.02 1 452 82 44 GLU HB3 H 2.010 0.02 1 453 82 44 GLU HG2 H 2.100 0.02 1 454 82 44 GLU HG3 H 2.220 0.02 1 455 82 44 GLU C C 173.651 0.10 1 456 82 44 GLU CA C 55.170 0.10 1 457 82 44 GLU CB C 27.740 0.10 1 458 82 44 GLU CG C 34.840 0.10 1 459 82 44 GLU N N 123.400 0.10 1 460 83 45 SER H H 8.960 0.02 1 461 83 45 SER HA H 4.510 0.02 1 462 83 45 SER HB2 H 3.590 0.02 1 463 83 45 SER HB3 H 3.500 0.02 1 464 83 45 SER C C 170.100 0.10 1 465 83 45 SER CA C 53.800 0.10 1 466 83 45 SER CB C 60.320 0.10 1 467 83 45 SER N N 123.400 0.10 1 468 84 46 ILE H H 8.990 0.02 1 469 84 46 ILE HA H 3.880 0.02 1 470 84 46 ILE HB H 1.760 0.02 1 471 84 46 ILE HD1 H 0.570 0.02 1 472 84 46 ILE HG12 H 1.440 0.02 1 473 84 46 ILE HG13 H 1.440 0.02 1 474 84 46 ILE HG2 H 0.510 0.02 1 475 84 46 ILE C C 177.600 0.10 1 476 84 46 ILE CA C 55.490 0.10 1 477 84 46 ILE CB C 34.850 0.10 1 478 84 46 ILE CD1 C 9.410 0.10 1 479 84 46 ILE CG1 C 24.730 0.10 1 480 84 46 ILE CG2 C 14.300 0.10 1 481 84 46 ILE N N 127.800 0.10 1 482 85 47 PRO HA H 3.840 0.02 1 483 85 47 PRO HB2 H 1.910 0.02 1 484 85 47 PRO HB3 H 1.910 0.02 1 485 85 47 PRO HD2 H 2.230 0.02 1 486 85 47 PRO HD3 H 3.760 0.02 1 487 85 47 PRO HG2 H 1.290 0.02 1 488 85 47 PRO HG3 H 1.780 0.02 1 489 85 47 PRO C C 172.918 0.10 1 490 85 47 PRO CA C 61.880 0.10 1 491 85 47 PRO CB C 34.920 0.10 1 492 85 47 PRO CD C 48.230 0.10 1 493 85 47 PRO CG C 24.840 0.10 1 494 86 48 SER H H 7.780 0.02 1 495 86 48 SER C C 174.554 0.10 1 496 87 49 GLY H H 8.230 0.02 1 497 87 49 GLY HA2 H 4.300 0.02 1 498 87 49 GLY HA3 H 3.950 0.02 1 499 87 49 GLY C C 173.507 0.10 1 500 87 49 GLY CA C 44.600 0.10 1 501 87 49 GLY N N 105.900 0.10 1 502 88 50 VAL H H 6.855 0.02 1 503 88 50 VAL HA H 3.510 0.02 1 504 88 50 VAL HB H 1.580 0.02 1 505 88 50 VAL HG1 H -0.050 0.02 1 506 88 50 VAL HG2 H 0.530 0.02 1 507 88 50 VAL C C 174.450 0.10 1 508 88 50 VAL CA C 62.420 0.10 1 509 88 50 VAL CB C 28.000 0.10 1 510 88 50 VAL CG1 C 20.140 0.10 1 511 88 50 VAL CG2 C 18.500 0.10 1 512 88 50 VAL N N 119.950 0.10 1 513 89 51 LEU H H 7.360 0.02 1 514 89 51 LEU HA H 3.570 0.02 1 515 89 51 LEU HB2 H 1.610 0.02 1 516 89 51 LEU HB3 H 1.650 0.02 1 517 89 51 LEU HD1 H 0.490 0.02 1 518 89 51 LEU HD2 H 0.490 0.02 1 519 89 51 LEU HG H 1.150 0.02 1 520 89 51 LEU C C 175.078 0.10 1 521 89 51 LEU CA C 55.490 0.10 1 522 89 51 LEU CB C 37.320 0.10 1 523 89 51 LEU CD1 C 21.710 0.10 1 524 89 51 LEU CD2 C 21.710 0.10 1 525 89 51 LEU CG C 24.120 0.10 1 526 89 51 LEU N N 122.100 0.10 1 527 90 52 ILE H H 7.770 0.02 1 528 90 52 ILE HA H 3.600 0.02 1 529 90 52 ILE HB H 1.950 0.02 1 530 90 52 ILE HD1 H 0.820 0.02 1 531 90 52 ILE HG12 H 1.160 0.02 1 532 90 52 ILE HG13 H 1.620 0.02 1 533 90 52 ILE HG2 H 0.910 0.02 1 534 90 52 ILE C C 175.000 0.10 1 535 90 52 ILE CA C 62.720 0.10 1 536 90 52 ILE CB C 34.510 0.10 1 537 90 52 ILE CD1 C 10.080 0.10 1 538 90 52 ILE CG1 C 26.430 0.10 1 539 90 52 ILE CG2 C 15.250 0.10 1 540 90 52 ILE N N 117.460 0.10 1 541 91 53 PHE H H 7.400 0.02 1 542 91 53 PHE HA H 3.900 0.02 1 543 91 53 PHE HB2 H 3.470 0.02 1 544 91 53 PHE HB3 H 3.000 0.02 1 545 91 53 PHE HD1 H 7.190 0.02 1 546 91 53 PHE HD2 H 7.190 0.02 1 547 91 53 PHE HE1 H 7.070 0.02 1 548 91 53 PHE HZ H 7.000 0.02 1 549 91 53 PHE C C 172.073 0.10 1 550 91 53 PHE CA C 59.340 0.10 1 551 91 53 PHE CB C 35.540 0.10 1 552 91 53 PHE N N 119.280 0.10 1 553 92 54 VAL H H 8.450 0.02 1 554 92 54 VAL HA H 2.850 0.02 1 555 92 54 VAL HB H 2.150 0.02 1 556 92 54 VAL HG1 H 0.890 0.02 1 557 92 54 VAL HG2 H 1.100 0.02 1 558 92 54 VAL C C 174.300 0.10 1 559 92 54 VAL CA C 63.860 0.10 1 560 92 54 VAL CB C 28.570 0.10 1 561 92 54 VAL CG1 C 19.850 0.10 1 562 92 54 VAL CG2 C 20.460 0.10 1 563 92 54 VAL N N 119.170 0.10 1 564 93 55 ALA H H 8.615 0.02 1 565 93 55 ALA HA H 3.750 0.02 1 566 93 55 ALA HB H 1.350 0.02 1 567 93 55 ALA C C 176.294 0.10 1 568 93 55 ALA CA C 52.800 0.10 1 569 93 55 ALA CB C 16.050 0.10 1 570 93 55 ALA N N 120.170 0.10 1 571 94 56 LYS H H 8.548 0.02 1 572 94 56 LYS HA H 3.980 0.02 1 573 94 56 LYS HB2 H 1.820 0.02 1 574 94 56 LYS HB3 H 1.620 0.02 1 575 94 56 LYS HE2 H 2.950 0.02 1 576 94 56 LYS HE3 H 2.950 0.02 1 577 94 56 LYS HG2 H 1.510 0.02 1 578 94 56 LYS HG3 H 1.510 0.02 1 579 94 56 LYS C C 177.600 0.10 1 580 94 56 LYS CA C 55.800 0.10 1 581 94 56 LYS CB C 29.500 0.10 1 582 94 56 LYS CE C 39.650 0.10 1 583 94 56 LYS CG C 23.090 0.10 1 584 94 56 LYS N N 115.200 0.10 1 585 95 57 ALA H H 8.840 0.02 1 586 95 57 ALA HA H 3.940 0.02 1 587 95 57 ALA HB H 0.880 0.02 1 588 95 57 ALA C C 175.754 0.10 1 589 95 57 ALA CA C 52.670 0.10 1 590 95 57 ALA CB C 16.070 0.10 1 591 95 57 ALA N N 124.210 0.10 1 592 96 58 ALA H H 8.816 0.02 1 593 96 58 ALA HA H 4.043 0.02 1 594 96 58 ALA HB H 1.280 0.02 1 595 96 58 ALA C C 177.600 0.10 1 596 96 58 ALA CA C 52.770 0.10 1 597 96 58 ALA CB C 13.560 0.10 1 598 96 58 ALA N N 120.500 0.10 1 599 97 59 GLN H H 8.490 0.02 1 600 97 59 GLN HA H 3.960 0.02 1 601 97 59 GLN HB2 H 2.170 0.02 1 602 97 59 GLN HB3 H 2.220 0.02 1 603 97 59 GLN HE21 H 6.870 0.02 1 604 97 59 GLN HE22 H 7.590 0.02 1 605 97 59 GLN HG2 H 2.290 0.02 1 606 97 59 GLN HG3 H 2.220 0.02 1 607 97 59 GLN C C 175.100 0.10 1 608 97 59 GLN CA C 56.370 0.10 1 609 97 59 GLN CB C 26.500 0.10 1 610 97 59 GLN N N 118.750 0.10 1 611 97 59 GLN NE2 N 112.500 0.10 1 612 98 60 PHE H H 8.020 0.02 1 613 98 60 PHE HA H 4.120 0.02 1 614 98 60 PHE HB2 H 3.310 0.02 1 615 98 60 PHE HB3 H 3.040 0.02 1 616 98 60 PHE HD1 H 6.690 0.02 1 617 98 60 PHE HD2 H 6.690 0.02 1 618 98 60 PHE HE1 H 6.850 0.02 1 619 98 60 PHE HZ H 7.100 0.02 1 620 98 60 PHE C C 174.780 0.10 1 621 98 60 PHE CA C 58.650 0.10 1 622 98 60 PHE CB C 35.240 0.10 1 623 98 60 PHE N N 122.380 0.10 1 624 99 61 TYR H H 7.900 0.02 1 625 99 61 TYR HA H 3.900 0.02 1 626 99 61 TYR HB2 H 3.340 0.02 1 627 99 61 TYR HB3 H 2.970 0.02 1 628 99 61 TYR HD1 H 7.210 0.02 1 629 99 61 TYR HE1 H 6.710 0.02 1 630 99 61 TYR C C 175.494 0.10 1 631 99 61 TYR CA C 60.600 0.10 1 632 99 61 TYR CB C 36.120 0.10 1 633 99 61 TYR N N 118.100 0.10 1 634 100 62 MET H H 8.170 0.02 1 635 100 62 MET HA H 3.810 0.02 1 636 100 62 MET HB2 H 2.090 0.02 1 637 100 62 MET HB3 H 1.910 0.02 1 638 100 62 MET HE H 1.530 0.02 1 639 100 62 MET HG2 H 2.480 0.02 1 640 100 62 MET HG3 H 2.480 0.02 1 641 100 62 MET C C 175.130 0.10 1 642 100 62 MET CA C 56.270 0.10 1 643 100 62 MET CB C 31.260 0.10 1 644 100 62 MET CE C 13.460 0.10 1 645 100 62 MET CG C 29.400 0.10 1 646 100 62 MET N N 118.350 0.10 1 647 101 63 THR H H 7.720 0.02 1 648 101 63 THR HA H 4.120 0.02 1 649 101 63 THR HB H 4.180 0.02 1 650 101 63 THR HG2 H 1.144 0.02 1 651 101 63 THR C C 172.265 0.10 1 652 101 63 THR CA C 60.060 0.10 1 653 101 63 THR CB C 66.880 0.10 1 654 101 63 THR CG2 C 18.810 0.10 1 655 101 63 THR N N 110.720 0.10 1 656 102 64 ASN H H 7.620 0.02 1 657 102 64 ASN HA H 4.541 0.02 1 658 102 64 ASN HB2 H 2.550 0.02 1 659 102 64 ASN HB3 H 2.250 0.02 1 660 102 64 ASN HD21 H 6.720 0.02 1 661 102 64 ASN HD22 H 7.010 0.02 1 662 102 64 ASN C C 172.591 0.10 1 663 102 64 ASN CA C 51.480 0.10 1 664 102 64 ASN CB C 36.830 0.10 1 665 102 64 ASN N N 114.000 0.10 1 666 102 64 ASN ND2 N 120.240 0.10 1 667 103 65 ALA H H 8.060 0.02 1 668 103 65 ALA HA H 4.183 0.02 1 669 103 65 ALA HB H 1.390 0.02 1 670 103 65 ALA C C 176.032 0.10 1 671 103 65 ALA CA C 51.130 0.10 1 672 103 65 ALA CB C 16.230 0.10 1 673 103 65 ALA N N 123.910 0.10 1 674 104 66 GLY H H 8.220 0.02 1 675 104 66 GLY HA2 H 3.883 0.02 1 676 104 66 GLY C C 172.222 0.10 1 677 104 66 GLY CA C 43.170 0.10 1 678 104 66 GLY N N 106.420 0.10 1 679 105 67 LEU H H 7.890 0.02 1 680 105 67 LEU HA H 4.290 0.02 1 681 105 67 LEU HB2 H 1.710 0.02 1 682 105 67 LEU HB3 H 1.710 0.02 1 683 105 67 LEU HD1 H 0.820 0.02 1 684 105 67 LEU HD2 H 0.850 0.02 1 685 105 67 LEU HG H 1.600 0.02 1 686 105 67 LEU C C 175.406 0.10 1 687 105 67 LEU CA C 53.110 0.10 1 688 105 67 LEU CB C 39.740 0.10 1 689 105 67 LEU CD1 C 20.560 0.10 1 690 105 67 LEU CD2 C 22.530 0.10 1 691 105 67 LEU CG C 24.500 0.10 1 692 105 67 LEU N N 120.570 0.10 1 693 106 68 THR H H 7.940 0.02 1 694 106 68 THR HA H 4.330 0.02 1 695 106 68 THR HB H 4.230 0.02 1 696 106 68 THR HG2 H 1.230 0.02 1 697 106 68 THR C C 172.806 0.10 1 698 106 68 THR CA C 59.700 0.10 1 699 106 68 THR CB C 67.140 0.10 1 700 106 68 THR CG2 C 18.880 0.10 1 701 106 68 THR N N 111.750 0.10 1 702 107 69 GLY H H 8.340 0.02 1 703 107 69 GLY HA2 H 3.940 0.02 1 704 107 69 GLY C C 171.503 0.10 1 705 107 69 GLY CA C 42.990 0.10 1 706 107 69 GLY N N 110.910 0.10 1 707 108 70 ARG H H 7.930 0.02 1 708 108 70 ARG HA H 4.355 0.02 1 709 108 70 ARG HB2 H 1.800 0.02 1 710 108 70 ARG HB3 H 1.700 0.02 1 711 108 70 ARG HD2 H 3.100 0.02 1 712 108 70 ARG HD3 H 3.100 0.02 1 713 108 70 ARG HG2 H 1.580 0.02 1 714 108 70 ARG HG3 H 1.580 0.02 1 715 108 70 ARG C C 173.543 0.10 1 716 108 70 ARG CA C 53.170 0.10 1 717 108 70 ARG CB C 28.470 0.10 1 718 108 70 ARG CD C 40.590 0.10 1 719 108 70 ARG CG C 24.540 0.10 1 720 108 70 ARG N N 119.900 0.10 1 721 109 71 SER H H 8.400 0.02 1 722 109 71 SER HA H 4.409 0.02 1 723 109 71 SER HB2 H 3.900 0.02 1 724 109 71 SER HB3 H 3.900 0.02 1 725 109 71 SER C C 172.430 0.10 1 726 109 71 SER CA C 55.630 0.10 1 727 109 71 SER CB C 61.060 0.10 1 728 109 71 SER N N 116.970 0.10 1 729 110 72 MET H H 8.590 0.02 1 730 110 72 MET HA H 4.394 0.02 1 731 110 72 MET HB2 H 2.540 0.02 1 732 110 72 MET HB3 H 2.050 0.02 1 733 110 72 MET HE H 1.530 0.02 1 734 110 72 MET C C 173.487 0.10 1 735 110 72 MET CA C 53.320 0.10 1 736 110 72 MET CB C 29.300 0.10 1 737 110 72 MET N N 122.250 0.10 1 738 111 73 ASP H H 8.260 0.02 1 739 111 73 ASP HA H 4.514 0.02 1 740 111 73 ASP HB2 H 2.650 0.02 1 741 111 73 ASP HB3 H 2.650 0.02 1 742 111 73 ASP C C 173.886 0.10 1 743 111 73 ASP CA C 52.150 0.10 1 744 111 73 ASP CB C 38.310 0.10 1 745 111 73 ASP N N 119.420 0.10 1 746 112 74 THR H H 7.900 0.02 1 747 112 74 THR HA H 4.142 0.02 1 748 112 74 THR HB H 4.170 0.02 1 749 112 74 THR HG2 H 1.120 0.02 1 750 112 74 THR C C 172.029 0.10 1 751 112 74 THR CA C 59.640 0.10 1 752 112 74 THR CB C 66.820 0.10 1 753 112 74 THR CG2 C 18.810 0.10 1 754 112 74 THR N N 112.950 0.10 1 755 113 75 VAL H H 7.840 0.02 1 756 113 75 VAL HA H 3.950 0.02 1 757 113 75 VAL HB H 1.970 0.02 1 758 113 75 VAL HG1 H 0.710 0.02 1 759 113 75 VAL HG2 H 0.800 0.02 1 760 113 75 VAL C C 173.067 0.10 1 761 113 75 VAL CA C 60.070 0.10 1 762 113 75 VAL CB C 29.740 0.10 1 763 113 75 VAL CG1 C 18.150 0.10 1 764 113 75 VAL CG2 C 18.150 0.10 1 765 113 75 VAL N N 121.540 0.10 1 766 114 76 SER H H 8.020 0.02 1 767 114 76 SER HA H 3.974 0.02 1 768 114 76 SER HB2 H 3.641 0.02 1 769 114 76 SER HB3 H 3.641 0.02 1 770 114 76 SER C C 171.259 0.10 1 771 114 76 SER CA C 55.100 0.10 1 772 114 76 SER CB C 61.160 0.10 1 773 114 76 SER N N 117.830 0.10 1 774 115 77 TYR H H 7.770 0.02 1 775 115 77 TYR HA H 4.240 0.02 1 776 115 77 TYR HB2 H 2.040 0.02 1 777 115 77 TYR HB3 H 2.240 0.02 1 778 115 77 TYR HD1 H 6.750 0.02 1 779 115 77 TYR HE1 H 6.530 0.02 1 780 115 77 TYR C C 172.865 0.10 1 781 115 77 TYR CA C 55.100 0.10 1 782 115 77 TYR CB C 36.110 0.10 1 783 115 77 TYR N N 121.280 0.10 1 784 116 78 ASN HA H 4.790 0.02 1 785 116 78 ASN HB2 H 2.940 0.02 1 786 116 78 ASN HB3 H 2.490 0.02 1 787 116 78 ASN HD21 H 7.610 0.02 1 788 116 78 ASN HD22 H 6.860 0.02 1 789 116 78 ASN C C 172.080 0.10 1 790 116 78 ASN CA C 48.910 0.10 1 791 116 78 ASN CB C 35.500 0.10 1 792 116 78 ASN N N 112.900 0.10 1 793 117 79 PHE H H 7.410 0.02 1 794 117 79 PHE HA H 4.440 0.02 1 795 117 79 PHE HB2 H 2.100 0.02 1 796 117 79 PHE HB3 H 1.850 0.02 1 797 117 79 PHE HD1 H 7.330 0.02 1 798 117 79 PHE HD2 H 7.330 0.02 1 799 117 79 PHE HE1 H 6.780 0.02 1 800 117 79 PHE HZ H 6.720 0.02 1 801 117 79 PHE C C 174.370 0.10 1 802 117 79 PHE CA C 56.890 0.10 1 803 117 79 PHE CB C 34.540 0.10 1 804 117 79 PHE N N 121.190 0.10 1 805 118 80 ALA H H 8.560 0.02 1 806 118 80 ALA HA H 4.140 0.02 1 807 118 80 ALA HB H 1.660 0.02 1 808 118 80 ALA C C 176.482 0.10 1 809 118 80 ALA CA C 52.430 0.10 1 810 118 80 ALA CB C 16.160 0.10 1 811 118 80 ALA N N 115.100 0.10 1 812 119 81 THR H H 7.330 0.02 1 813 119 81 THR HA H 4.450 0.02 1 814 119 81 THR HB H 4.240 0.02 1 815 119 81 THR HG2 H 1.160 0.02 1 816 119 81 THR C C 172.909 0.10 1 817 119 81 THR CA C 59.270 0.10 1 818 119 81 THR CB C 66.770 0.10 1 819 119 81 THR CG2 C 18.820 0.10 1 820 119 81 THR N N 104.710 0.10 1 821 120 82 GLU H H 7.890 0.02 1 822 120 82 GLU HA H 4.260 0.02 1 823 120 82 GLU HB2 H 2.040 0.02 1 824 120 82 GLU HB3 H 2.210 0.02 1 825 120 82 GLU HG2 H 2.370 0.02 1 826 120 82 GLU C C 177.060 0.10 1 827 120 82 GLU CA C 54.740 0.10 1 828 120 82 GLU N N 120.760 0.10 1 829 121 83 ILE H H 7.630 0.02 1 830 121 83 ILE HA H 3.330 0.02 1 831 121 83 ILE HB H 1.740 0.02 1 832 121 83 ILE HD1 H 0.760 0.02 1 833 121 83 ILE HG12 H 0.710 0.02 1 834 121 83 ILE HG13 H 0.710 0.02 1 835 121 83 ILE HG2 H 0.850 0.02 1 836 121 83 ILE CA C 57.580 0.10 1 837 121 83 ILE CB C 35.770 0.10 1 838 121 83 ILE CD1 C 11.600 0.10 1 839 121 83 ILE CG1 C 18.500 0.10 1 840 121 83 ILE CG2 C 14.950 0.10 1 841 121 83 ILE N N 118.900 0.10 1 842 122 84 PRO HA H 4.200 0.02 1 843 122 84 PRO HB2 H 2.330 0.02 1 844 122 84 PRO HB3 H 0.840 0.02 1 845 122 84 PRO HD2 H 2.360 0.02 1 846 122 84 PRO HD3 H 2.360 0.02 1 847 122 84 PRO HG2 H 1.590 0.02 1 848 122 84 PRO HG3 H 1.590 0.02 1 849 122 84 PRO CA C 60.510 0.10 1 850 122 84 PRO CB C 27.260 0.10 1 851 122 84 PRO CD C 47.060 0.10 1 852 122 84 PRO CG C 25.960 0.10 1 853 124 86 THR HA H 3.869 0.02 1 854 124 86 THR HB H 4.130 0.02 1 855 124 86 THR HG2 H 1.258 0.02 1 856 124 86 THR C C 172.991 0.10 1 857 124 86 THR CA C 61.980 0.10 1 858 124 86 THR CB C 65.710 0.10 1 859 124 86 THR CG2 C 19.830 0.10 1 860 125 87 ILE H H 7.340 0.02 1 861 125 87 ILE HA H 3.920 0.02 1 862 125 87 ILE HB H 1.720 0.02 1 863 125 87 ILE HD1 H 0.600 0.02 1 864 125 87 ILE HG12 H 0.750 0.02 1 865 125 87 ILE HG13 H 1.630 0.02 1 866 125 87 ILE HG2 H 0.750 0.02 1 867 125 87 ILE C C 175.375 0.10 1 868 125 87 ILE CA C 61.900 0.10 1 869 125 87 ILE CB C 35.690 0.10 1 870 125 87 ILE CD1 C 10.540 0.10 1 871 125 87 ILE CG1 C 25.680 0.10 1 872 125 87 ILE CG2 C 15.770 0.10 1 873 125 87 ILE N N 120.800 0.10 1 874 126 88 LEU HA H 4.070 0.02 1 875 126 88 LEU HB2 H 1.760 0.02 1 876 126 88 LEU HB3 H 1.570 0.02 1 877 126 88 LEU HD1 H 1.020 0.02 1 878 126 88 LEU HD2 H 1.080 0.02 1 879 126 88 LEU HG H 1.590 0.02 1 880 126 88 LEU C C 177.060 0.10 1 881 126 88 LEU CA C 55.950 0.10 1 882 126 88 LEU CB C 39.710 0.10 1 883 126 88 LEU CD1 C 23.400 0.10 1 884 126 88 LEU CD2 C 21.080 0.10 1 885 126 88 LEU CG C 24.500 0.10 1 886 127 89 LYS H H 8.095 0.02 1 887 127 89 LYS HA H 4.030 0.02 1 888 127 89 LYS HB2 H 1.830 0.02 1 889 127 89 LYS HB3 H 1.880 0.02 1 890 127 89 LYS HD2 H 1.680 0.02 1 891 127 89 LYS HD3 H 1.680 0.02 1 892 127 89 LYS HE2 H 2.930 0.02 1 893 127 89 LYS HE3 H 2.930 0.02 1 894 127 89 LYS HG2 H 1.540 0.02 1 895 127 89 LYS HG3 H 1.540 0.02 1 896 127 89 LYS C C 176.400 0.10 1 897 127 89 LYS CA C 56.010 0.10 1 898 127 89 LYS CB C 29.650 0.10 1 899 127 89 LYS CD C 26.410 0.10 1 900 127 89 LYS CE C 39.180 0.10 1 901 127 89 LYS CG C 22.550 0.10 1 902 127 89 LYS N N 116.100 0.10 1 903 128 90 LYS H H 7.848 0.02 1 904 128 90 LYS HA H 4.160 0.02 1 905 128 90 LYS HB2 H 2.230 0.02 1 906 128 90 LYS HB3 H 2.230 0.02 1 907 128 90 LYS C C 174.859 0.10 1 908 128 90 LYS CA C 54.750 0.10 1 909 128 90 LYS CB C 29.280 0.10 1 910 128 90 LYS N N 119.230 0.10 1 911 129 91 LEU H H 7.640 0.02 1 912 129 91 LEU HA H 4.250 0.02 1 913 129 91 LEU HB2 H 1.670 0.02 1 914 129 91 LEU HB3 H 1.370 0.02 1 915 129 91 LEU HD1 H 0.075 0.02 1 916 129 91 LEU HD2 H 0.370 0.02 1 917 129 91 LEU HG H 1.000 0.02 1 918 129 91 LEU CA C 52.280 0.10 1 919 129 91 LEU CB C 39.000 0.10 1 920 129 91 LEU CD1 C 21.850 0.10 1 921 129 91 LEU CD2 C 19.500 0.10 1 922 129 91 LEU CG C 23.860 0.10 1 923 129 91 LEU N N 112.650 0.10 1 924 130 92 ASN H H 7.560 0.02 1 925 130 92 ASN HA H 4.300 0.02 1 926 130 92 ASN HB2 H 2.910 0.02 1 927 130 92 ASN HB3 H 3.080 0.02 1 928 130 92 ASN HD21 H 7.190 0.02 1 929 130 92 ASN HD22 H 7.810 0.02 1 930 130 92 ASN C C 172.034 0.10 1 931 130 92 ASN CA C 55.070 0.10 1 932 130 92 ASN CB C 32.670 0.10 1 933 130 92 ASN N N 111.100 0.10 1 934 130 92 ASN ND2 N 117.940 0.10 1 935 131 93 PRO HA H 4.220 0.02 1 936 131 93 PRO HB2 H 0.490 0.02 1 937 131 93 PRO HB3 H 2.030 0.02 1 938 131 93 PRO HD2 H 3.550 0.02 1 939 131 93 PRO HD3 H 3.370 0.02 1 940 131 93 PRO HG2 H 1.710 0.02 1 941 131 93 PRO HG3 H 1.760 0.02 1 942 131 93 PRO C C 173.540 0.10 1 943 131 93 PRO CA C 62.300 0.10 1 944 131 93 PRO CB C 28.140 0.10 1 945 131 93 PRO CD C 48.540 0.10 1 946 132 94 TYR H H 7.630 0.02 1 947 132 94 TYR HA H 4.630 0.02 1 948 132 94 TYR HB2 H 3.550 0.02 1 949 132 94 TYR HB3 H 3.107 0.02 1 950 132 94 TYR HD1 H 7.100 0.02 1 951 132 94 TYR HE1 H 6.800 0.02 1 952 132 94 TYR C C 172.700 0.10 1 953 132 94 TYR CA C 54.130 0.10 1 954 132 94 TYR CB C 36.500 0.10 1 955 132 94 TYR N N 114.100 0.10 1 956 133 95 ARG H H 7.250 0.02 1 957 133 95 ARG HA H 4.290 0.02 1 958 133 95 ARG HB2 H 1.820 0.02 1 959 133 95 ARG HB3 H 1.680 0.02 1 960 133 95 ARG HD2 H 3.130 0.02 1 961 133 95 ARG HD3 H 3.130 0.02 1 962 133 95 ARG HE H 7.140 0.02 1 963 133 95 ARG HG2 H 1.570 0.02 1 964 133 95 ARG HG3 H 1.570 0.02 1 965 133 95 ARG C C 173.763 0.10 1 966 133 95 ARG CA C 54.740 0.10 1 967 133 95 ARG CB C 27.880 0.10 1 968 133 95 ARG CD C 40.690 0.10 1 969 133 95 ARG CG C 24.270 0.10 1 970 133 95 ARG N N 119.390 0.10 1 971 133 95 ARG NE N 117.300 0.10 1 972 134 96 LYS H H 8.658 0.02 1 973 134 96 LYS HA H 4.490 0.02 1 974 134 96 LYS HB2 H 1.900 0.02 1 975 134 96 LYS HB3 H 1.900 0.02 1 976 134 96 LYS HD2 H 1.700 0.02 1 977 134 96 LYS HD3 H 1.700 0.02 1 978 134 96 LYS HE2 H 3.000 0.02 1 979 134 96 LYS HE3 H 3.000 0.02 1 980 134 96 LYS HG2 H 1.420 0.02 1 981 134 96 LYS HG3 H 1.500 0.02 1 982 134 96 LYS C C 173.560 0.10 1 983 134 96 LYS CA C 52.580 0.10 1 984 134 96 LYS CB C 30.590 0.10 1 985 134 96 LYS CD C 25.470 0.10 1 986 134 96 LYS CE C 39.340 0.10 1 987 134 96 LYS CG C 22.240 0.10 1 988 134 96 LYS N N 125.000 0.10 1 989 135 97 MET H H 8.330 0.02 1 990 135 97 MET HA H 4.420 0.02 1 991 135 97 MET HB2 H 1.980 0.02 1 992 135 97 MET HB3 H 2.060 0.02 1 993 135 97 MET HE H 1.530 0.02 1 994 135 97 MET HG2 H 2.060 0.02 1 995 135 97 MET HG3 H 2.520 0.02 1 996 135 97 MET C C 172.970 0.10 1 997 135 97 MET CA C 52.490 0.10 1 998 135 97 MET CB C 30.530 0.10 1 999 135 97 MET CG C 29.820 0.10 1 1000 135 97 MET N N 120.890 0.10 1 1001 136 98 ALA H H 8.290 0.02 1 1002 136 98 ALA HA H 4.180 0.02 1 1003 136 98 ALA HB H 1.210 0.02 1 1004 136 98 ALA C C 173.767 0.10 1 1005 136 98 ALA CA C 49.750 0.10 1 1006 136 98 ALA CB C 16.350 0.10 1 1007 136 98 ALA N N 126.050 0.10 1 1008 137 99 ARG H H 7.870 0.02 1 1009 137 99 ARG HA H 4.088 0.02 1 1010 137 99 ARG HB2 H 1.650 0.02 1 1011 137 99 ARG HB3 H 1.780 0.02 1 1012 137 99 ARG HD2 H 3.130 0.02 1 1013 137 99 ARG HD3 H 3.130 0.02 1 1014 137 99 ARG HG2 H 1.540 0.02 1 1015 137 99 ARG HG3 H 1.540 0.02 1 1016 137 99 ARG C C 178.322 0.10 1 1017 137 99 ARG CA C 54.680 0.10 1 1018 137 99 ARG CB C 28.500 0.10 1 1019 137 99 ARG CD C 40.670 0.10 1 1020 137 99 ARG CG C 24.500 0.10 1 1021 137 99 ARG N N 125.800 0.10 1 stop_ save_