data_11473 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the CERT PH domain ; _BMRB_accession_number 11473 _BMRB_flat_file_name bmr11473.str _Entry_type original _Submission_date 2012-02-25 _Accession_date 2012-02-26 _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 Sugiki Toshihiko . . 2 Takeuchi Koh . . 3 Tokunaga Yuji . . 4 Kumagai Keigo . . 5 Kawano Miyuki . . 6 Nishijima Masahiro . . 7 Hanada Kentaro . . 8 Takahashi Hideo . . 9 Shimada Ichio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 486 "13C chemical shifts" 363 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-30 update BMRB 'update chemical shifts, etc.' 2012-08-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for the Golgi-association by the pleckstrin homology domain of the ceramide trafficking protein CERT' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22869376 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sugiki Toshihiko . . 2 Takeuchi Koh . . 3 Tokunaga Yuji . . 4 Terasawa Hiroaki . . 5 Kumagai Keigo . . 6 Kawano Miyuki . . 7 Nishijima Masahiro . . 8 Hanada Kentaro . . 9 Takahashi Hideo . . 10 Shimada Ichio . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CERT PH domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CERT PH domain' $CERT 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_CERT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CERT _Molecular_mass 11180.480 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; VERCGVLSKWTNYIHGWQDR WVVLKNNALSYYKSEDETEY GCRGSICLSKAVITPHDFDE CRFDISVNDSVWYLRAQDPD HRQQWIDAIEQHKT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 24 VAL 2 25 GLU 3 26 ARG 4 27 CYS 5 28 GLY 6 29 VAL 7 30 LEU 8 31 SER 9 32 LYS 10 33 TRP 11 34 THR 12 35 ASN 13 36 TYR 14 37 ILE 15 38 HIS 16 39 GLY 17 40 TRP 18 41 GLN 19 42 ASP 20 43 ARG 21 44 TRP 22 45 VAL 23 46 VAL 24 47 LEU 25 48 LYS 26 49 ASN 27 50 ASN 28 51 ALA 29 52 LEU 30 53 SER 31 54 TYR 32 55 TYR 33 56 LYS 34 57 SER 35 58 GLU 36 59 ASP 37 60 GLU 38 61 THR 39 62 GLU 40 63 TYR 41 64 GLY 42 65 CYS 43 66 ARG 44 67 GLY 45 68 SER 46 69 ILE 47 70 CYS 48 71 LEU 49 72 SER 50 73 LYS 51 74 ALA 52 75 VAL 53 76 ILE 54 77 THR 55 78 PRO 56 79 HIS 57 80 ASP 58 81 PHE 59 82 ASP 60 83 GLU 61 84 CYS 62 85 ARG 63 86 PHE 64 87 ASP 65 88 ILE 66 89 SER 67 90 VAL 68 91 ASN 69 92 ASP 70 93 SER 71 94 VAL 72 95 TRP 73 96 TYR 74 97 LEU 75 98 ARG 76 99 ALA 77 100 GLN 78 101 ASP 79 102 PRO 80 103 ASP 81 104 HIS 82 105 ARG 83 106 GLN 84 107 GLN 85 108 TRP 86 109 ILE 87 110 ASP 88 111 ALA 89 112 ILE 90 113 GLU 91 114 GLN 92 115 HIS 93 116 LYS 94 117 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2RSG "Solution Structure Of The Cert Ph Domain" 100.00 94 100.00 100.00 6.05e-63 PDB 4HHV "Crystal Structure Of Ceramide Transfer Protein Pleckstrin Homology Domain" 100.00 105 100.00 100.00 7.02e-63 DBJ BAC03762 "unnamed protein product [Homo sapiens]" 100.00 598 100.00 100.00 2.33e-60 DBJ BAF84776 "unnamed protein product [Homo sapiens]" 100.00 598 100.00 100.00 2.33e-60 DBJ BAG53379 "unnamed protein product [Homo sapiens]" 100.00 752 100.00 100.00 3.07e-60 DBJ BAI45568 "collagen, type IV, alpha 3 (Goodpasture antigen) binding protein [synthetic construct]" 100.00 624 100.00 100.00 2.90e-60 EMBL CAH92584 "hypothetical protein [Pongo abelii]" 100.00 624 100.00 100.00 2.59e-60 GB AAD30288 "goodpasture antigen-binding protein [Homo sapiens]" 100.00 624 100.00 100.00 2.90e-60 GB AAG42046 "Goodpasture antigen-binding protein D26 [Homo sapiens]" 100.00 598 100.00 100.00 2.33e-60 GB AAG42047 "Goodpasture antigen-binding protein [Bos taurus]" 100.00 624 98.94 98.94 9.15e-60 GB AAG42049 "Goodpasture antigen-binding protein D26 [Bos taurus]" 100.00 598 98.94 98.94 9.37e-60 GB AAH00102 "COL4A3BP protein [Homo sapiens]" 100.00 598 100.00 100.00 2.33e-60 REF NP_001102405 "collagen type IV alpha-3-binding protein [Rattus norvegicus]" 100.00 624 97.87 98.94 2.88e-59 REF NP_001123577 "collagen type IV alpha-3-binding protein isoform 3 [Homo sapiens]" 100.00 752 100.00 100.00 3.07e-60 REF NP_001126514 "collagen type IV alpha-3-binding protein [Pongo abelii]" 100.00 624 100.00 100.00 2.59e-60 REF NP_001230955 "collagen type IV alpha-3-binding protein [Cricetulus griseus]" 100.00 624 98.94 98.94 1.25e-59 REF NP_005704 "collagen type IV alpha-3-binding protein isoform 1 [Homo sapiens]" 100.00 624 100.00 100.00 2.90e-60 SP Q5R6M6 "RecName: Full=Collagen type IV alpha-3-binding protein; AltName: Full=Ceramide transfer protein; AltName: Full=START domain-con" 100.00 624 100.00 100.00 2.59e-60 SP Q6VVX2 "RecName: Full=Collagen type IV alpha-3-binding protein; AltName: Full=Ceramide transfer protein" 100.00 598 98.94 98.94 1.01e-59 SP Q9GKI7 "RecName: Full=Collagen type IV alpha-3-binding protein; AltName: Full=Ceramide transfer protein; AltName: Full=Goodpasture anti" 100.00 624 98.94 98.94 9.15e-60 SP Q9Y5P4 "RecName: Full=Collagen type IV alpha-3-binding protein; AltName: Full=Ceramide transfer protein; Short=hCERT; AltName: Full=Goo" 100.00 624 100.00 100.00 2.90e-60 TPG DAA25918 "TPA: collagen type IV alpha-3-binding protein [Bos taurus]" 100.00 624 98.94 98.94 9.15e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CERT Human 9606 Eukaryota Metazoa Homo sapiens 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 $CERT 'recombinant technology' 'E. coli' Escherichia coli . pET28a 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 $CERT 0.2 mM '[U-98% 15N]' HEPES 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 93 % . D2O 7 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CERT 0.2 mM '[U-98% 13C; U-98% 15N]' HEPES 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 93 % . D2O 7 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_13C_15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C 15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 pH 7.20 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D 1H-15N NOESY' '4D 13C 15N NOESY' '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 'CERT PH domain' _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 24 1 VAL H H 8.126 0.002 1 2 24 1 VAL HA H 4.070 0.006 1 3 24 1 VAL HB H 2.071 0.007 1 4 24 1 VAL HG1 H 0.923 0.000 2 5 24 1 VAL HG2 H 0.923 0.000 2 6 24 1 VAL C C 175.862 0.000 1 7 24 1 VAL CA C 62.562 0.009 1 8 24 1 VAL CB C 32.877 0.269 1 9 24 1 VAL N N 120.111 0.054 1 10 25 2 GLU H H 8.490 0.007 1 11 25 2 GLU HA H 4.670 0.003 1 12 25 2 GLU HB2 H 2.006 0.002 2 13 25 2 GLU HB3 H 1.868 0.000 2 14 25 2 GLU HG2 H 2.251 0.001 2 15 25 2 GLU HG3 H 2.251 0.001 2 16 25 2 GLU C C 176.071 0.000 1 17 25 2 GLU CA C 56.042 0.049 1 18 25 2 GLU CB C 31.249 0.043 1 19 25 2 GLU CG C 36.362 0.028 1 20 25 2 GLU N N 126.106 0.041 1 21 26 3 ARG H H 8.188 0.005 1 22 26 3 ARG HA H 4.455 0.004 1 23 26 3 ARG HB2 H 1.375 0.001 2 24 26 3 ARG HB3 H 1.090 0.003 2 25 26 3 ARG HG2 H 1.097 0.001 2 26 26 3 ARG C C 173.022 0.000 1 27 26 3 ARG CA C 55.642 0.044 1 28 26 3 ARG CB C 33.590 0.149 1 29 26 3 ARG CG C 27.910 0.035 1 30 26 3 ARG CD C 42.767 0.047 1 31 26 3 ARG N N 121.101 0.079 1 32 27 4 CYS H H 8.476 0.002 1 33 27 4 CYS HA H 5.838 0.001 1 34 27 4 CYS HB2 H 2.968 0.005 2 35 27 4 CYS HB3 H 2.604 0.003 2 36 27 4 CYS C C 173.580 0.000 1 37 27 4 CYS CA C 54.510 0.019 1 38 27 4 CYS CB C 31.823 0.049 1 39 27 4 CYS N N 119.927 0.041 1 40 28 5 GLY H H 8.119 0.005 1 41 28 5 GLY HA2 H 4.276 0.000 2 42 28 5 GLY HA3 H 4.276 0.000 2 43 28 5 GLY C C 170.256 0.000 1 44 28 5 GLY CA C 45.593 0.057 1 45 28 5 GLY N N 108.641 0.135 1 46 29 6 VAL H H 8.560 0.002 1 47 29 6 VAL HA H 4.928 0.004 1 48 29 6 VAL HB H 2.029 0.003 1 49 29 6 VAL HG1 H 0.921 0.011 2 50 29 6 VAL HG2 H 0.921 0.077 2 51 29 6 VAL C C 177.955 0.000 1 52 29 6 VAL CA C 62.380 0.046 1 53 29 6 VAL CB C 32.750 0.045 1 54 29 6 VAL CG1 C 22.709 0.011 2 55 29 6 VAL CG2 C 21.142 0.077 2 56 29 6 VAL N N 119.786 0.034 1 57 30 7 LEU H H 8.894 0.002 1 58 30 7 LEU HA H 4.545 0.015 1 59 30 7 LEU HB2 H 1.364 0.006 2 60 30 7 LEU HB3 H 1.364 0.006 2 61 30 7 LEU HG H 1.146 0.003 1 62 30 7 LEU HD1 H 0.960 0.004 2 63 30 7 LEU HD2 H 0.909 0.004 2 64 30 7 LEU C C 174.734 0.000 1 65 30 7 LEU CA C 53.506 0.037 1 66 30 7 LEU CB C 47.419 0.081 1 67 30 7 LEU CG C 26.880 0.006 1 68 30 7 LEU CD1 C 25.053 0.008 2 69 30 7 LEU CD2 C 23.300 0.008 2 70 30 7 LEU N N 128.350 0.030 1 71 31 8 SER H H 8.068 0.002 1 72 31 8 SER HA H 4.909 0.001 1 73 31 8 SER HB2 H 3.735 0.000 2 74 31 8 SER HB3 H 3.735 0.000 2 75 31 8 SER C C 173.681 0.000 1 76 31 8 SER CA C 57.686 0.174 1 77 31 8 SER CB C 63.608 0.043 1 78 31 8 SER N N 114.900 0.036 1 79 32 9 LYS H H 9.430 0.003 1 80 32 9 LYS HA H 5.525 0.012 1 81 32 9 LYS HB2 H 1.359 0.010 2 82 32 9 LYS HG2 H 0.816 0.003 2 83 32 9 LYS HG3 H 0.816 0.003 2 84 32 9 LYS C C 175.556 0.000 1 85 32 9 LYS CA C 54.018 0.107 1 86 32 9 LYS CB C 37.295 0.103 1 87 32 9 LYS CG C 24.840 0.052 1 88 32 9 LYS CD C 28.585 0.273 1 89 32 9 LYS CE C 41.449 0.284 1 90 32 9 LYS N N 128.766 0.045 1 91 33 10 TRP H H 7.941 0.006 1 92 33 10 TRP HA H 3.463 0.022 1 93 33 10 TRP HB2 H 2.487 0.003 2 94 33 10 TRP HB3 H 2.487 0.003 2 95 33 10 TRP HD1 H 6.906 0.000 1 96 33 10 TRP HE1 H 9.877 0.014 1 97 33 10 TRP HE3 H 6.908 0.000 1 98 33 10 TRP HZ2 H 6.416 0.000 1 99 33 10 TRP HZ3 H 6.719 0.006 1 100 33 10 TRP HH2 H 6.687 0.000 1 101 33 10 TRP C C 176.223 0.000 1 102 33 10 TRP CA C 58.895 0.051 1 103 33 10 TRP CB C 28.816 0.050 1 104 33 10 TRP CZ2 C 113.865 0.000 1 105 33 10 TRP CZ3 C 121.928 0.000 1 106 33 10 TRP CH2 C 124.445 0.000 1 107 33 10 TRP N N 131.192 0.042 1 108 33 10 TRP NE1 N 129.777 0.152 1 109 34 11 THR H H 7.545 0.023 1 110 34 11 THR HB H 3.694 0.002 1 111 34 11 THR HG2 H 0.927 0.001 1 112 34 11 THR CA C 62.702 0.000 1 113 34 11 THR CB C 69.108 0.010 1 114 34 11 THR CG2 C 21.513 0.000 1 115 34 11 THR N N 124.040 0.070 1 116 35 12 ASN HD21 H 6.837 0.005 2 117 35 12 ASN HD22 H 7.573 0.000 2 118 35 12 ASN ND2 N 114.345 0.048 1 119 36 13 TYR HB2 H 3.111 0.016 2 120 36 13 TYR HB3 H 3.111 0.016 2 121 36 13 TYR HD1 H 7.266 0.014 3 122 36 13 TYR HD2 H 7.266 0.014 3 123 36 13 TYR HE1 H 6.870 0.008 3 124 36 13 TYR HE2 H 6.870 0.008 3 125 36 13 TYR CB C 37.993 0.095 1 126 36 13 TYR CE1 C 118.974 0.000 3 127 36 13 TYR CE2 C 118.974 0.000 3 128 37 14 ILE C C 177.177 0.000 1 129 38 15 HIS H H 7.667 0.005 1 130 38 15 HIS HD2 H 8.102 0.001 1 131 38 15 HIS N N 117.279 0.045 1 132 39 16 GLY C C 174.338 0.000 1 133 40 17 TRP H H 8.538 0.007 1 134 40 17 TRP HA H 4.349 0.005 1 135 40 17 TRP HB2 H 3.234 0.003 2 136 40 17 TRP HB3 H 2.962 0.000 2 137 40 17 TRP HD1 H 7.493 0.003 1 138 40 17 TRP HE1 H 10.167 0.014 1 139 40 17 TRP HE3 H 7.453 0.000 1 140 40 17 TRP HZ2 H 7.023 0.021 1 141 40 17 TRP HZ3 H 7.079 0.000 1 142 40 17 TRP C C 176.403 0.000 1 143 40 17 TRP CA C 57.542 0.029 1 144 40 17 TRP CB C 28.749 0.041 1 145 40 17 TRP CZ2 C 114.242 0.041 1 146 40 17 TRP N N 126.880 0.069 1 147 40 17 TRP NE1 N 130.428 0.081 1 148 41 18 GLN H H 8.541 0.003 1 149 41 18 GLN HA H 4.684 0.000 1 150 41 18 GLN HB2 H 1.978 0.001 2 151 41 18 GLN HB3 H 1.607 0.001 2 152 41 18 GLN HG2 H 2.111 0.003 2 153 41 18 GLN HG3 H 2.111 0.003 2 154 41 18 GLN HE21 H 6.811 0.005 2 155 41 18 GLN HE22 H 7.719 0.001 2 156 41 18 GLN C C 175.221 0.000 1 157 41 18 GLN CA C 54.257 0.031 1 158 41 18 GLN CB C 33.352 0.055 1 159 41 18 GLN CG C 33.940 0.043 1 160 41 18 GLN N N 121.908 0.033 1 161 41 18 GLN NE2 N 114.207 0.059 1 162 42 19 ASP H H 8.834 0.004 1 163 42 19 ASP HA H 4.839 0.009 1 164 42 19 ASP HB2 H 2.637 0.016 2 165 42 19 ASP HB3 H 2.476 0.002 2 166 42 19 ASP C C 176.887 0.000 1 167 42 19 ASP CA C 55.475 0.096 1 168 42 19 ASP CB C 40.385 0.107 1 169 42 19 ASP N N 124.316 0.042 1 170 43 20 ARG H H 9.297 0.003 1 171 43 20 ARG HA H 4.858 0.003 1 172 43 20 ARG HB2 H 2.015 0.003 2 173 43 20 ARG HB3 H 1.404 0.001 2 174 43 20 ARG HG2 H 1.633 0.007 2 175 43 20 ARG HG3 H 1.139 0.005 2 176 43 20 ARG HD2 H 3.782 0.003 2 177 43 20 ARG HD3 H 2.927 0.002 2 178 43 20 ARG C C 173.072 0.000 1 179 43 20 ARG CA C 52.759 0.047 1 180 43 20 ARG CB C 34.146 0.069 1 181 43 20 ARG CG C 27.550 0.047 1 182 43 20 ARG CD C 43.554 0.062 1 183 43 20 ARG N N 123.198 0.051 1 184 44 21 TRP H H 8.164 0.002 1 185 44 21 TRP HA H 4.968 0.015 1 186 44 21 TRP HB2 H 2.923 0.002 2 187 44 21 TRP HB3 H 2.856 0.000 2 188 44 21 TRP HD1 H 6.474 0.007 1 189 44 21 TRP HE1 H 10.191 0.004 1 190 44 21 TRP HE3 H 7.502 0.005 1 191 44 21 TRP HZ2 H 7.484 0.009 1 192 44 21 TRP HZ3 H 7.152 0.009 1 193 44 21 TRP HH2 H 7.166 0.007 1 194 44 21 TRP C C 174.590 0.000 1 195 44 21 TRP CA C 56.402 0.055 1 196 44 21 TRP CB C 31.041 0.063 1 197 44 21 TRP CE3 C 120.433 0.224 1 198 44 21 TRP CZ2 C 115.087 0.059 1 199 44 21 TRP CZ3 C 121.999 0.288 1 200 44 21 TRP CH2 C 125.131 0.000 1 201 44 21 TRP N N 121.975 0.078 1 202 44 21 TRP NE1 N 128.351 0.073 1 203 45 22 VAL H H 8.795 0.001 1 204 45 22 VAL HA H 5.021 0.012 1 205 45 22 VAL HB H 1.692 0.001 1 206 45 22 VAL HG1 H 0.758 0.002 1 207 45 22 VAL HG2 H 0.645 0.004 1 208 45 22 VAL C C 173.777 0.000 1 209 45 22 VAL CA C 61.366 0.019 1 210 45 22 VAL CB C 33.100 0.051 1 211 45 22 VAL CG1 C 22.334 0.030 2 212 45 22 VAL CG2 C 21.707 0.031 2 213 45 22 VAL N N 129.261 0.039 1 214 46 23 VAL H H 8.997 0.001 1 215 46 23 VAL HA H 4.575 0.002 1 216 46 23 VAL HB H 2.150 0.003 1 217 46 23 VAL HG1 H 1.032 0.000 1 218 46 23 VAL HG2 H 1.006 0.005 1 219 46 23 VAL C C 174.506 0.000 1 220 46 23 VAL CA C 61.698 0.073 1 221 46 23 VAL CB C 36.190 0.155 1 222 46 23 VAL CG1 C 21.769 0.008 2 223 46 23 VAL CG2 C 21.857 0.111 2 224 46 23 VAL N N 123.820 0.044 1 225 47 24 LEU H H 9.414 0.003 1 226 47 24 LEU HA H 5.218 0.004 1 227 47 24 LEU HB2 H 2.105 0.006 2 228 47 24 LEU HB3 H 1.228 0.006 2 229 47 24 LEU HD1 H 0.596 0.022 2 230 47 24 LEU HD2 H 0.596 0.022 2 231 47 24 LEU C C 174.084 0.000 1 232 47 24 LEU CA C 53.689 0.084 1 233 47 24 LEU CB C 44.557 0.102 1 234 47 24 LEU CD1 C 27.019 0.100 2 235 47 24 LEU CD2 C 24.691 0.025 2 236 47 24 LEU N N 132.151 0.038 1 237 48 25 LYS H H 8.439 0.009 1 238 48 25 LYS HA H 4.503 0.002 1 239 48 25 LYS HB2 H 1.829 0.001 2 240 48 25 LYS HB3 H 1.829 0.001 2 241 48 25 LYS HG2 H 1.323 0.006 2 242 48 25 LYS HG3 H 1.323 0.006 2 243 48 25 LYS HD2 H 1.594 0.005 2 244 48 25 LYS HD3 H 1.594 0.005 2 245 48 25 LYS HE2 H 2.920 0.001 2 246 48 25 LYS HE3 H 2.920 0.001 2 247 48 25 LYS C C 175.371 0.000 1 248 48 25 LYS CA C 56.680 0.077 1 249 48 25 LYS CB C 35.569 0.032 1 250 48 25 LYS CG C 24.534 0.039 1 251 48 25 LYS CD C 29.830 0.021 1 252 48 25 LYS CE C 42.029 0.025 1 253 48 25 LYS N N 123.729 0.049 1 254 49 26 ASN H H 9.810 0.008 1 255 49 26 ASN HA H 4.483 0.003 1 256 49 26 ASN HB2 H 3.030 0.001 2 257 49 26 ASN HB3 H 2.804 0.002 2 258 49 26 ASN HD21 H 6.995 0.000 2 259 49 26 ASN HD22 H 7.684 0.000 2 260 49 26 ASN CA C 54.713 0.051 1 261 49 26 ASN CB C 37.347 0.149 1 262 49 26 ASN N N 122.863 0.089 1 263 49 26 ASN ND2 N 112.596 0.001 1 264 50 27 ASN HD21 H 6.735 0.000 2 265 50 27 ASN HD22 H 7.405 0.000 2 266 50 27 ASN C C 173.896 0.000 1 267 50 27 ASN CA C 54.115 0.000 1 268 50 27 ASN CB C 38.910 0.000 1 269 50 27 ASN ND2 N 109.755 0.000 1 270 51 28 ALA H H 7.971 0.002 1 271 51 28 ALA HA H 5.164 0.025 1 272 51 28 ALA HB H 1.278 0.003 1 273 51 28 ALA C C 175.051 0.000 1 274 51 28 ALA CA C 51.351 0.048 1 275 51 28 ALA CB C 22.169 0.043 1 276 51 28 ALA N N 120.531 0.042 1 277 52 29 LEU H H 8.381 0.001 1 278 52 29 LEU HA H 5.423 0.002 1 279 52 29 LEU HB2 H 1.706 0.002 2 280 52 29 LEU HB3 H 1.102 0.003 2 281 52 29 LEU HG H 1.581 0.005 1 282 52 29 LEU HD1 H 0.929 0.001 1 283 52 29 LEU HD2 H 0.821 0.000 1 284 52 29 LEU C C 175.408 0.000 1 285 52 29 LEU CA C 52.935 0.026 1 286 52 29 LEU CB C 46.318 0.174 1 287 52 29 LEU CG C 27.203 0.067 1 288 52 29 LEU CD1 C 25.876 0.029 2 289 52 29 LEU CD2 C 26.121 0.040 2 290 52 29 LEU N N 121.846 0.046 1 291 53 30 SER H H 9.161 0.001 1 292 53 30 SER HA H 5.828 0.006 1 293 53 30 SER HB2 H 3.888 0.009 2 294 53 30 SER HB3 H 3.813 0.003 2 295 53 30 SER C C 172.344 0.000 1 296 53 30 SER CA C 57.183 0.043 1 297 53 30 SER CB C 66.645 0.010 1 298 53 30 SER N N 119.067 0.034 1 299 54 31 TYR H H 8.467 0.002 1 300 54 31 TYR HA H 5.828 0.000 1 301 54 31 TYR HB2 H 2.786 0.006 2 302 54 31 TYR HB3 H 2.397 0.003 2 303 54 31 TYR HD1 H 6.392 0.020 3 304 54 31 TYR HD2 H 6.392 0.020 3 305 54 31 TYR HE1 H 6.264 0.021 3 306 54 31 TYR HE2 H 6.264 0.021 3 307 54 31 TYR C C 171.649 0.000 1 308 54 31 TYR CA C 55.201 0.106 1 309 54 31 TYR CB C 42.279 0.086 1 310 54 31 TYR CD1 C 132.687 0.098 3 311 54 31 TYR CD2 C 132.687 0.098 3 312 54 31 TYR CE1 C 117.378 0.259 3 313 54 31 TYR CE2 C 117.378 0.259 3 314 54 31 TYR N N 118.156 0.036 1 315 55 32 TYR H H 9.504 0.007 1 316 55 32 TYR HA H 4.591 0.002 1 317 55 32 TYR HB2 H 3.370 0.066 2 318 55 32 TYR HB3 H 2.847 0.009 2 319 55 32 TYR HD1 H 7.219 0.007 3 320 55 32 TYR HD2 H 7.219 0.007 3 321 55 32 TYR HE1 H 6.742 0.008 3 322 55 32 TYR HE2 H 6.742 0.008 3 323 55 32 TYR C C 175.419 0.000 1 324 55 32 TYR CA C 56.044 0.037 1 325 55 32 TYR CB C 43.153 0.783 1 326 55 32 TYR CD1 C 134.366 0.124 3 327 55 32 TYR CD2 C 134.366 0.124 3 328 55 32 TYR CE1 C 118.225 0.118 3 329 55 32 TYR CE2 C 118.225 0.118 3 330 55 32 TYR N N 119.131 0.034 1 331 56 33 LYS H H 9.826 0.004 1 332 56 33 LYS HA H 4.093 0.001 1 333 56 33 LYS HB2 H 1.863 0.003 2 334 56 33 LYS HB3 H 1.863 0.003 2 335 56 33 LYS HG2 H 1.489 0.001 2 336 56 33 LYS HG3 H 1.390 0.001 2 337 56 33 LYS HD2 H 1.716 0.004 2 338 56 33 LYS HD3 H 1.658 0.007 2 339 56 33 LYS HE2 H 2.955 0.002 2 340 56 33 LYS HE3 H 2.955 0.002 2 341 56 33 LYS C C 175.933 0.000 1 342 56 33 LYS CA C 60.295 0.076 1 343 56 33 LYS CB C 33.219 0.085 1 344 56 33 LYS CG C 25.528 0.028 1 345 56 33 LYS CD C 29.343 0.081 1 346 56 33 LYS CE C 41.910 0.029 1 347 56 33 LYS N N 122.957 0.065 1 348 57 34 SER H H 7.271 0.003 1 349 57 34 SER HA H 4.544 0.001 1 350 57 34 SER HB2 H 3.897 0.000 2 351 57 34 SER HB3 H 3.897 0.000 2 352 57 34 SER C C 173.332 0.000 1 353 57 34 SER CA C 56.921 0.031 1 354 57 34 SER CB C 65.097 0.000 1 355 57 34 SER N N 105.261 0.032 1 356 58 35 GLU H H 8.734 0.002 1 357 58 35 GLU HA H 3.969 0.000 1 358 58 35 GLU C C 176.262 0.000 1 359 58 35 GLU CA C 58.240 0.045 1 360 58 35 GLU CB C 28.699 0.034 1 361 58 35 GLU CG C 35.077 0.149 1 362 58 35 GLU N N 122.468 0.044 1 363 59 36 ASP H H 7.765 0.002 1 364 59 36 ASP HA H 4.339 0.007 1 365 59 36 ASP HB2 H 2.585 0.000 2 366 59 36 ASP HB3 H 2.493 0.000 2 367 59 36 ASP C C 176.698 0.000 1 368 59 36 ASP CA C 54.632 0.020 1 369 59 36 ASP CB C 40.474 0.056 1 370 59 36 ASP N N 114.817 0.031 1 371 60 37 GLU H H 7.339 0.003 1 372 60 37 GLU HA H 4.477 0.000 1 373 60 37 GLU HB2 H 2.456 0.001 2 374 60 37 GLU HB3 H 1.897 0.000 2 375 60 37 GLU HG2 H 2.205 0.002 2 376 60 37 GLU HG3 H 2.205 0.002 2 377 60 37 GLU C C 176.842 0.000 1 378 60 37 GLU CA C 56.176 0.062 1 379 60 37 GLU CB C 30.528 0.043 1 380 60 37 GLU CG C 37.015 0.088 1 381 60 37 GLU N N 118.844 0.060 1 382 61 38 THR H H 7.471 0.002 1 383 61 38 THR HA H 4.491 0.000 1 384 61 38 THR HB H 3.896 0.000 1 385 61 38 THR HG2 H 0.634 0.017 1 386 61 38 THR C C 176.362 0.000 1 387 61 38 THR CA C 63.753 0.039 1 388 61 38 THR CB C 68.947 0.031 1 389 61 38 THR CG2 C 20.977 0.002 1 390 61 38 THR N N 111.326 0.040 1 391 62 39 GLU H H 8.311 0.001 1 392 62 39 GLU HA H 4.050 0.002 1 393 62 39 GLU HB2 H 1.726 0.004 2 394 62 39 GLU HB3 H 1.726 0.004 2 395 62 39 GLU HG2 H 1.948 0.002 2 396 62 39 GLU HG3 H 1.844 0.002 2 397 62 39 GLU C C 176.939 0.000 1 398 62 39 GLU CA C 58.220 0.047 1 399 62 39 GLU CB C 29.465 0.037 1 400 62 39 GLU CG C 36.040 0.070 1 401 62 39 GLU N N 120.911 0.023 1 402 63 40 TYR H H 7.787 0.001 1 403 63 40 TYR HA H 4.759 0.016 1 404 63 40 TYR HB2 H 3.260 0.006 2 405 63 40 TYR HB3 H 2.946 0.000 2 406 63 40 TYR HD1 H 7.085 0.005 3 407 63 40 TYR HD2 H 7.085 0.005 3 408 63 40 TYR HE1 H 6.806 0.005 3 409 63 40 TYR HE2 H 6.806 0.005 3 410 63 40 TYR C C 176.371 0.000 1 411 63 40 TYR CA C 57.571 0.076 1 412 63 40 TYR CB C 38.958 0.061 1 413 63 40 TYR CD1 C 133.214 0.089 3 414 63 40 TYR CD2 C 133.214 0.089 3 415 63 40 TYR CE1 C 118.687 0.000 3 416 63 40 TYR CE2 C 118.687 0.000 3 417 63 40 TYR N N 116.433 0.042 1 418 64 41 GLY H H 7.915 0.002 1 419 64 41 GLY HA2 H 4.201 0.000 2 420 64 41 GLY HA3 H 4.201 0.000 2 421 64 41 GLY C C 173.898 0.000 1 422 64 41 GLY CA C 45.288 0.031 1 423 64 41 GLY N N 108.096 0.254 1 424 65 42 CYS H H 8.499 0.004 1 425 65 42 CYS HA H 3.755 0.001 1 426 65 42 CYS HB2 H 2.817 0.000 2 427 65 42 CYS HB3 H 2.582 0.005 2 428 65 42 CYS C C 175.021 0.000 1 429 65 42 CYS CA C 59.082 0.172 1 430 65 42 CYS CB C 27.405 0.043 1 431 65 42 CYS N N 119.968 0.038 1 432 66 43 ARG H H 8.271 0.002 1 433 66 43 ARG HA H 4.121 0.005 1 434 66 43 ARG HB2 H 1.487 0.002 2 435 66 43 ARG HG2 H 1.590 0.001 2 436 66 43 ARG HG3 H 1.529 0.004 2 437 66 43 ARG HD2 H 3.128 0.003 2 438 66 43 ARG HD3 H 2.982 0.002 2 439 66 43 ARG C C 175.713 0.000 1 440 66 43 ARG CA C 55.339 0.088 1 441 66 43 ARG CB C 30.182 0.111 1 442 66 43 ARG CG C 27.000 0.043 1 443 66 43 ARG CD C 42.935 0.028 1 444 66 43 ARG N N 124.228 0.045 1 445 67 44 GLY H H 6.884 0.006 1 446 67 44 GLY HA2 H 3.954 0.000 2 447 67 44 GLY HA3 H 4.105 0.000 2 448 67 44 GLY C C 171.301 0.000 1 449 67 44 GLY CA C 45.630 0.016 1 450 67 44 GLY N N 106.589 0.048 1 451 68 45 SER H H 8.520 0.002 1 452 68 45 SER HA H 4.776 0.000 1 453 68 45 SER HB2 H 3.722 0.000 2 454 68 45 SER HB3 H 4.090 0.000 2 455 68 45 SER C C 173.056 0.000 1 456 68 45 SER CA C 57.897 0.019 1 457 68 45 SER CB C 65.951 0.009 1 458 68 45 SER N N 115.168 0.030 1 459 69 46 ILE H H 8.902 0.001 1 460 69 46 ILE HA H 4.415 0.002 1 461 69 46 ILE HB H 1.110 0.004 1 462 69 46 ILE HG12 H 0.936 0.002 2 463 69 46 ILE HG13 H 0.089 0.001 2 464 69 46 ILE HG2 H 0.126 0.000 1 465 69 46 ILE C C 173.763 0.000 1 466 69 46 ILE CA C 59.660 0.053 1 467 69 46 ILE CB C 41.802 0.065 1 468 69 46 ILE CG1 C 25.768 0.016 1 469 69 46 ILE CG2 C 18.401 0.296 1 470 69 46 ILE CD1 C 12.903 0.010 1 471 69 46 ILE N N 121.381 0.029 1 472 70 47 CYS H H 8.422 0.003 1 473 70 47 CYS HA H 4.487 0.005 1 474 70 47 CYS HB2 H 3.030 0.000 2 475 70 47 CYS HB3 H 2.741 0.000 2 476 70 47 CYS C C 176.230 0.000 1 477 70 47 CYS CA C 58.669 0.037 1 478 70 47 CYS CB C 27.673 0.013 1 479 70 47 CYS N N 124.366 0.062 1 480 71 48 LEU H H 8.324 0.001 1 481 71 48 LEU HA H 4.102 0.004 1 482 71 48 LEU HB2 H 1.617 0.003 2 483 71 48 LEU HB3 H 1.392 0.002 2 484 71 48 LEU C C 177.787 0.000 1 485 71 48 LEU CA C 55.612 0.033 1 486 71 48 LEU CB C 42.141 0.064 1 487 71 48 LEU CG C 26.926 0.025 1 488 71 48 LEU CD1 C 22.502 0.012 2 489 71 48 LEU CD2 C 22.502 0.012 2 490 71 48 LEU N N 125.342 0.035 1 491 72 49 SER H H 8.077 0.012 1 492 72 49 SER HA H 4.288 0.000 1 493 72 49 SER HB2 H 3.949 0.000 2 494 72 49 SER HB3 H 3.879 0.007 2 495 72 49 SER C C 175.316 0.000 1 496 72 49 SER CA C 62.231 0.036 1 497 72 49 SER CB C 63.244 0.044 1 498 72 49 SER N N 116.687 0.024 1 499 73 50 LYS H H 8.804 0.003 1 500 73 50 LYS HA H 4.463 0.003 1 501 73 50 LYS HB2 H 2.069 0.003 2 502 73 50 LYS HB3 H 1.661 0.001 2 503 73 50 LYS HG2 H 1.377 0.002 2 504 73 50 LYS HG3 H 1.296 0.002 2 505 73 50 LYS HD2 H 1.680 0.001 2 506 73 50 LYS HD3 H 1.612 0.000 2 507 73 50 LYS HE2 H 2.957 0.004 2 508 73 50 LYS HE3 H 2.957 0.004 2 509 73 50 LYS C C 176.036 0.000 1 510 73 50 LYS CA C 54.703 0.060 1 511 73 50 LYS CB C 31.587 0.042 1 512 73 50 LYS CG C 24.776 0.033 1 513 73 50 LYS CD C 28.748 0.023 1 514 73 50 LYS CE C 42.195 0.061 1 515 73 50 LYS N N 118.100 0.037 1 516 74 51 ALA H H 7.289 0.004 1 517 74 51 ALA HA H 4.563 0.003 1 518 74 51 ALA HB H 1.122 0.002 1 519 74 51 ALA C C 176.870 0.000 1 520 74 51 ALA CA C 52.134 0.046 1 521 74 51 ALA CB C 20.241 0.045 1 522 74 51 ALA N N 122.400 0.037 1 523 75 52 VAL H H 8.771 0.004 1 524 75 52 VAL HA H 4.226 0.004 1 525 75 52 VAL HB H 1.964 0.004 1 526 75 52 VAL HG1 H 0.931 0.003 2 527 75 52 VAL HG2 H 0.848 0.004 2 528 75 52 VAL C C 175.428 0.000 1 529 75 52 VAL CA C 61.938 0.158 1 530 75 52 VAL CB C 34.063 0.152 1 531 75 52 VAL CG1 C 21.060 0.019 2 532 75 52 VAL CG2 C 21.060 0.019 2 533 75 52 VAL N N 122.000 0.036 1 534 76 53 ILE H H 9.140 0.002 1 535 76 53 ILE HA H 4.949 0.001 1 536 76 53 ILE HB H 1.960 0.003 1 537 76 53 ILE HG12 H 1.505 0.001 2 538 76 53 ILE HG13 H 1.128 0.001 2 539 76 53 ILE HG2 H 0.894 0.001 1 540 76 53 ILE HD1 H 0.884 0.000 1 541 76 53 ILE C C 175.829 0.000 1 542 76 53 ILE CA C 60.537 0.091 1 543 76 53 ILE CB C 38.738 0.120 1 544 76 53 ILE CG1 C 29.485 0.012 1 545 76 53 ILE CG2 C 19.302 0.023 1 546 76 53 ILE CD1 C 15.245 0.020 1 547 76 53 ILE N N 130.218 0.039 1 548 77 54 THR H H 9.392 0.002 1 549 77 54 THR HA H 4.928 0.002 1 550 77 54 THR HB H 4.000 0.005 1 551 77 54 THR HG2 H 1.129 0.000 1 552 77 54 THR CA C 58.916 0.037 1 553 77 54 THR CB C 70.705 0.032 1 554 77 54 THR CG2 C 21.599 0.033 1 555 77 54 THR N N 124.020 0.052 1 556 78 55 PRO C C 174.814 0.000 1 557 78 55 PRO CA C 62.358 0.000 1 558 78 55 PRO CB C 31.103 0.000 1 559 79 56 HIS H H 8.112 0.005 1 560 79 56 HIS HA H 4.191 0.000 1 561 79 56 HIS HB2 H 3.693 0.000 2 562 79 56 HIS HB3 H 2.758 0.004 2 563 79 56 HIS HD2 H 7.772 0.014 1 564 79 56 HIS C C 176.471 0.000 1 565 79 56 HIS CA C 59.465 0.126 1 566 79 56 HIS CB C 31.898 0.037 1 567 79 56 HIS N N 127.166 0.074 1 568 80 57 ASP H H 8.232 0.005 1 569 80 57 ASP HA H 4.230 0.006 1 570 80 57 ASP HB2 H 2.151 0.003 2 571 80 57 ASP HB3 H 2.048 0.004 2 572 80 57 ASP C C 175.867 0.000 1 573 80 57 ASP CA C 56.392 0.074 1 574 80 57 ASP CB C 41.059 0.092 1 575 80 57 ASP N N 123.024 0.051 1 576 81 58 PHE H H 8.744 0.003 1 577 81 58 PHE HA H 4.785 0.014 1 578 81 58 PHE HB2 H 3.238 0.003 2 579 81 58 PHE HB3 H 3.023 0.002 2 580 81 58 PHE HD1 H 7.230 0.000 3 581 81 58 PHE HD2 H 7.241 0.000 3 582 81 58 PHE HE1 H 7.179 0.000 3 583 81 58 PHE HE2 H 7.179 0.000 3 584 81 58 PHE C C 175.269 0.000 1 585 81 58 PHE CA C 58.800 0.045 1 586 81 58 PHE CB C 41.595 0.047 1 587 81 58 PHE N N 118.599 0.048 1 588 82 59 ASP H H 9.782 0.007 1 589 82 59 ASP HA H 4.572 0.000 1 590 82 59 ASP HB2 H 2.456 0.006 2 591 82 59 ASP HB3 H 2.274 0.009 2 592 82 59 ASP C C 176.739 0.000 1 593 82 59 ASP CA C 52.866 0.081 1 594 82 59 ASP CB C 39.892 0.075 1 595 82 59 ASP N N 124.081 0.032 1 596 83 60 GLU H H 8.394 0.010 1 597 83 60 GLU HA H 4.162 0.004 1 598 83 60 GLU HB2 H 2.193 0.021 2 599 83 60 GLU HB3 H 1.987 0.000 2 600 83 60 GLU HG2 H 2.312 0.004 2 601 83 60 GLU HG3 H 2.312 0.004 2 602 83 60 GLU C C 174.570 0.000 1 603 83 60 GLU CA C 58.289 0.027 1 604 83 60 GLU CB C 29.343 0.031 1 605 83 60 GLU CG C 36.951 0.182 1 606 83 60 GLU N N 123.116 0.102 1 607 84 61 CYS H H 7.508 0.006 1 608 84 61 CYS HA H 4.201 0.001 1 609 84 61 CYS HB2 H 3.239 0.001 2 610 84 61 CYS HB3 H 2.550 0.002 2 611 84 61 CYS C C 175.670 0.000 1 612 84 61 CYS CA C 59.891 0.042 1 613 84 61 CYS CB C 28.608 0.053 1 614 84 61 CYS N N 110.802 0.053 1 615 85 62 ARG H H 7.787 0.006 1 616 85 62 ARG HA H 5.434 0.003 1 617 85 62 ARG HB2 H 1.821 0.002 2 618 85 62 ARG HB3 H 1.486 0.001 2 619 85 62 ARG HG2 H 1.961 0.000 2 620 85 62 ARG HG3 H 1.243 0.004 2 621 85 62 ARG HD2 H 3.032 0.005 2 622 85 62 ARG C C 176.161 0.000 1 623 85 62 ARG CA C 54.881 0.057 1 624 85 62 ARG CB C 32.228 0.049 1 625 85 62 ARG CG C 27.174 0.004 1 626 85 62 ARG CD C 44.779 0.103 1 627 85 62 ARG N N 122.806 0.028 1 628 86 63 PHE H H 9.705 0.010 1 629 86 63 PHE HA H 5.082 0.005 1 630 86 63 PHE HB2 H 2.930 0.000 2 631 86 63 PHE HB3 H 2.496 0.004 2 632 86 63 PHE HD1 H 6.926 0.000 3 633 86 63 PHE HD2 H 6.926 0.000 3 634 86 63 PHE HE1 H 6.709 0.000 3 635 86 63 PHE HE2 H 6.709 0.000 3 636 86 63 PHE HZ H 6.722 0.000 1 637 86 63 PHE C C 169.475 0.000 1 638 86 63 PHE CA C 56.088 0.039 1 639 86 63 PHE CB C 41.681 0.096 1 640 86 63 PHE N N 126.793 0.049 1 641 87 64 ASP H H 8.097 0.004 1 642 87 64 ASP HB2 H 2.518 0.007 2 643 87 64 ASP HB3 H 2.489 0.002 2 644 87 64 ASP C C 176.044 0.000 1 645 87 64 ASP CA C 51.465 0.027 1 646 87 64 ASP CB C 42.735 0.102 1 647 87 64 ASP N N 120.916 0.150 1 648 88 65 ILE H H 9.023 0.005 1 649 88 65 ILE HA H 5.072 0.001 1 650 88 65 ILE HB H 1.477 0.005 1 651 88 65 ILE HG12 H 1.483 0.001 2 652 88 65 ILE HG13 H 0.958 0.004 2 653 88 65 ILE HG2 H 0.550 0.003 1 654 88 65 ILE HD1 H 0.719 0.001 1 655 88 65 ILE C C 173.799 0.000 1 656 88 65 ILE CA C 59.558 0.057 1 657 88 65 ILE CB C 40.859 0.040 1 658 88 65 ILE CG1 C 27.260 0.027 1 659 88 65 ILE CG2 C 17.270 0.020 1 660 88 65 ILE CD1 C 15.180 0.011 1 661 88 65 ILE N N 121.061 0.036 1 662 89 66 SER H H 8.992 0.002 1 663 89 66 SER HA H 5.340 0.001 1 664 89 66 SER HB2 H 3.741 0.008 2 665 89 66 SER HB3 H 3.709 0.000 2 666 89 66 SER C C 173.779 0.000 1 667 89 66 SER CA C 56.227 0.113 1 668 89 66 SER CB C 65.836 0.012 1 669 89 66 SER N N 120.946 0.077 1 670 90 67 VAL H H 8.431 0.002 1 671 90 67 VAL HA H 4.259 0.005 1 672 90 67 VAL HB H 1.977 0.000 1 673 90 67 VAL HG1 H 0.811 0.009 2 674 90 67 VAL HG2 H 0.811 0.009 2 675 90 67 VAL C C 174.933 0.000 1 676 90 67 VAL CA C 61.237 0.051 1 677 90 67 VAL CB C 34.008 0.037 1 678 90 67 VAL CG1 C 21.004 0.015 2 679 90 67 VAL CG2 C 21.004 0.015 2 680 90 67 VAL N N 121.954 0.042 1 681 91 68 ASN H H 9.010 0.002 1 682 91 68 ASN HA H 4.228 0.005 1 683 91 68 ASN HB2 H 2.964 0.000 2 684 91 68 ASN HB3 H 2.946 0.009 2 685 91 68 ASN HD21 H 6.927 0.000 2 686 91 68 ASN HD22 H 7.694 0.000 2 687 91 68 ASN C C 174.763 0.000 1 688 91 68 ASN CA C 55.785 0.040 1 689 91 68 ASN CB C 37.378 0.089 1 690 91 68 ASN N N 123.810 0.066 1 691 91 68 ASN ND2 N 113.736 0.000 1 692 92 69 ASP H H 8.485 0.002 1 693 92 69 ASP HA H 4.601 0.004 1 694 92 69 ASP HB2 H 2.823 0.002 2 695 92 69 ASP HB3 H 2.758 0.002 2 696 92 69 ASP C C 175.678 0.000 1 697 92 69 ASP CA C 54.451 0.041 1 698 92 69 ASP CB C 40.537 0.034 1 699 92 69 ASP N N 118.496 0.018 1 700 93 70 SER H H 8.146 0.004 1 701 93 70 SER HA H 4.725 0.000 1 702 93 70 SER HB2 H 3.812 0.000 2 703 93 70 SER HB3 H 3.711 0.000 2 704 93 70 SER C C 172.525 0.000 1 705 93 70 SER CA C 58.385 0.012 1 706 93 70 SER CB C 65.162 0.034 1 707 93 70 SER N N 116.340 0.092 1 708 94 71 VAL H H 8.294 0.002 1 709 94 71 VAL HA H 4.947 0.002 1 710 94 71 VAL HB H 1.772 0.003 1 711 94 71 VAL HG1 H 0.745 0.001 2 712 94 71 VAL HG2 H 0.506 0.004 2 713 94 71 VAL C C 174.503 0.000 1 714 94 71 VAL CA C 60.579 0.111 1 715 94 71 VAL CB C 35.033 0.187 1 716 94 71 VAL CG1 C 20.981 0.028 2 717 94 71 VAL CG2 C 20.476 0.009 2 718 94 71 VAL N N 123.147 0.059 1 719 95 72 TRP H H 9.184 0.007 1 720 95 72 TRP HA H 4.851 0.004 1 721 95 72 TRP HB2 H 3.002 0.004 2 722 95 72 TRP HB3 H 2.570 0.000 2 723 95 72 TRP HD1 H 6.972 0.000 1 724 95 72 TRP HE1 H 10.198 0.001 1 725 95 72 TRP HE3 H 7.014 0.008 1 726 95 72 TRP HZ2 H 7.248 0.008 1 727 95 72 TRP HZ3 H 6.580 0.037 1 728 95 72 TRP HH2 H 7.101 0.008 1 729 95 72 TRP C C 173.925 0.000 1 730 95 72 TRP CA C 53.702 0.098 1 731 95 72 TRP CB C 31.813 0.036 1 732 95 72 TRP CE3 C 119.240 0.198 1 733 95 72 TRP CZ2 C 114.421 0.274 1 734 95 72 TRP CZ3 C 120.310 0.234 1 735 95 72 TRP CH2 C 125.653 0.000 1 736 95 72 TRP N N 126.485 0.031 1 737 95 72 TRP NE1 N 128.812 0.133 1 738 96 73 TYR H H 8.342 0.005 1 739 96 73 TYR HA H 5.290 0.017 1 740 96 73 TYR HB2 H 2.856 0.003 2 741 96 73 TYR HB3 H 2.856 0.003 2 742 96 73 TYR HD1 H 6.931 0.004 3 743 96 73 TYR HD2 H 6.931 0.004 3 744 96 73 TYR HE1 H 6.498 0.040 3 745 96 73 TYR HE2 H 6.498 0.040 3 746 96 73 TYR C C 174.952 0.000 1 747 96 73 TYR CA C 55.393 0.125 1 748 96 73 TYR CB C 38.867 0.090 1 749 96 73 TYR CD1 C 133.135 0.285 3 750 96 73 TYR CD2 C 133.135 0.285 3 751 96 73 TYR CE1 C 117.914 0.127 3 752 96 73 TYR CE2 C 117.914 0.127 3 753 96 73 TYR N N 122.918 0.022 1 754 97 74 LEU H H 8.382 0.002 1 755 97 74 LEU HA H 4.572 0.000 1 756 97 74 LEU HB2 H 1.266 0.000 2 757 97 74 LEU HB3 H 1.266 0.000 2 758 97 74 LEU HG H 1.876 0.000 1 759 97 74 LEU C C 176.172 0.000 1 760 97 74 LEU CA C 53.085 0.011 1 761 97 74 LEU CB C 45.401 0.042 1 762 97 74 LEU N N 123.487 0.133 1 763 98 75 ARG H H 9.332 0.004 1 764 98 75 ARG HA H 4.858 0.004 1 765 98 75 ARG HB2 H 1.382 0.001 2 766 98 75 ARG HB3 H 1.025 0.003 2 767 98 75 ARG HG2 H 0.855 0.004 2 768 98 75 ARG HG3 H 0.765 0.002 2 769 98 75 ARG C C 175.958 0.000 1 770 98 75 ARG CA C 55.343 0.084 1 771 98 75 ARG CB C 35.014 0.145 1 772 98 75 ARG CG C 28.642 0.054 1 773 98 75 ARG CD C 42.307 0.037 1 774 98 75 ARG N N 117.847 0.044 1 775 99 76 ALA H H 8.594 0.002 1 776 99 76 ALA HA H 4.687 0.000 1 777 99 76 ALA HB H 1.607 0.000 1 778 99 76 ALA CA C 49.979 0.024 1 779 99 76 ALA CB C 20.711 0.048 1 780 99 76 ALA N N 126.122 0.034 1 781 100 77 GLN HE21 H 6.507 0.000 2 782 100 77 GLN HE22 H 7.258 0.000 2 783 100 77 GLN C C 175.435 0.000 1 784 100 77 GLN CA C 58.719 0.000 1 785 100 77 GLN CB C 29.677 0.000 1 786 100 77 GLN NE2 N 111.697 0.001 1 787 101 78 ASP H H 7.822 0.004 1 788 101 78 ASP HA H 4.813 0.003 1 789 101 78 ASP HB2 H 3.085 0.000 2 790 101 78 ASP HB3 H 3.047 0.008 2 791 101 78 ASP CA C 53.691 0.114 1 792 101 78 ASP CB C 39.391 0.055 1 793 101 78 ASP N N 112.619 0.048 1 794 104 81 HIS H H 9.087 0.000 1 795 104 81 HIS HD2 H 7.664 0.000 1 796 104 81 HIS N N 121.133 0.000 1 797 105 82 ARG C C 176.657 0.000 1 798 105 82 ARG CA C 60.943 0.000 1 799 105 82 ARG CB C 30.227 0.000 1 800 106 83 GLN H H 7.853 0.002 1 801 106 83 GLN HA H 3.642 0.004 1 802 106 83 GLN HB2 H 2.261 0.002 2 803 106 83 GLN HB3 H 2.261 0.002 2 804 106 83 GLN HG2 H 2.393 0.002 2 805 106 83 GLN HG3 H 2.393 0.002 2 806 106 83 GLN HE21 H 6.774 0.000 2 807 106 83 GLN HE22 H 7.440 0.000 2 808 106 83 GLN C C 177.312 0.000 1 809 106 83 GLN CA C 58.296 0.032 1 810 106 83 GLN CB C 27.996 0.027 1 811 106 83 GLN CG C 33.453 0.017 1 812 106 83 GLN N N 119.368 0.000 1 813 106 83 GLN NE2 N 112.129 0.000 1 814 107 84 GLN H H 8.022 0.001 1 815 107 84 GLN HA H 3.984 0.003 1 816 107 84 GLN HB2 H 2.089 0.000 2 817 107 84 GLN HB3 H 1.869 0.001 2 818 107 84 GLN HG2 H 2.556 0.002 2 819 107 84 GLN HG3 H 2.285 0.006 2 820 107 84 GLN HE21 H 6.719 0.000 2 821 107 84 GLN HE22 H 7.427 0.000 2 822 107 84 GLN C C 180.241 0.000 1 823 107 84 GLN CA C 59.037 0.059 1 824 107 84 GLN CB C 28.415 0.055 1 825 107 84 GLN CG C 33.903 0.018 1 826 107 84 GLN N N 116.551 0.041 1 827 107 84 GLN NE2 N 112.191 0.000 1 828 108 85 TRP H H 7.770 0.003 1 829 108 85 TRP HA H 3.839 0.024 1 830 108 85 TRP HB2 H 2.987 0.001 2 831 108 85 TRP HB3 H 2.851 0.002 2 832 108 85 TRP HD1 H 6.899 0.000 1 833 108 85 TRP HE1 H 10.604 0.000 1 834 108 85 TRP HE3 H 7.434 0.004 1 835 108 85 TRP HZ3 H 6.772 0.006 1 836 108 85 TRP HH2 H 6.787 0.005 1 837 108 85 TRP C C 177.759 0.000 1 838 108 85 TRP CA C 62.404 0.048 1 839 108 85 TRP CB C 29.582 0.030 1 840 108 85 TRP CE3 C 118.976 0.144 1 841 108 85 TRP CZ2 C 115.038 0.000 1 842 108 85 TRP CZ3 C 121.626 0.181 1 843 108 85 TRP CH2 C 125.407 0.000 1 844 108 85 TRP N N 119.548 0.035 1 845 108 85 TRP NE1 N 129.731 0.000 1 846 109 86 ILE H H 8.221 0.003 1 847 109 86 ILE HA H 3.220 0.003 1 848 109 86 ILE HB H 1.610 0.003 1 849 109 86 ILE HG12 H 1.158 0.002 2 850 109 86 ILE HG13 H 0.332 0.001 2 851 109 86 ILE HG2 H 0.773 0.008 1 852 109 86 ILE HD1 H 0.530 0.000 1 853 109 86 ILE C C 177.465 0.000 1 854 109 86 ILE CA C 66.911 0.041 1 855 109 86 ILE CB C 37.819 0.103 1 856 109 86 ILE CG1 C 28.656 0.021 1 857 109 86 ILE CG2 C 16.616 0.006 1 858 109 86 ILE CD1 C 14.147 0.014 1 859 109 86 ILE N N 119.385 0.031 1 860 110 87 ASP H H 8.726 0.002 1 861 110 87 ASP HA H 4.267 0.000 1 862 110 87 ASP HB2 H 2.636 0.008 2 863 110 87 ASP HB3 H 2.513 0.010 2 864 110 87 ASP C C 178.711 0.000 1 865 110 87 ASP CA C 57.152 0.051 1 866 110 87 ASP CB C 40.103 0.094 1 867 110 87 ASP N N 118.621 0.029 1 868 111 88 ALA H H 7.531 0.002 1 869 111 88 ALA HA H 4.026 0.004 1 870 111 88 ALA HB H 1.197 0.001 1 871 111 88 ALA C C 179.864 0.000 1 872 111 88 ALA CA C 55.156 0.091 1 873 111 88 ALA CB C 18.460 0.068 1 874 111 88 ALA N N 120.921 0.028 1 875 112 89 ILE H H 8.360 0.002 1 876 112 89 ILE HA H 3.522 0.008 1 877 112 89 ILE HB H 1.953 0.001 1 878 112 89 ILE HG12 H 2.265 0.002 2 879 112 89 ILE HG13 H 1.002 0.003 2 880 112 89 ILE HG2 H 0.904 0.001 1 881 112 89 ILE HD1 H 1.016 0.003 1 882 112 89 ILE C C 177.990 0.000 1 883 112 89 ILE CA C 66.225 0.096 1 884 112 89 ILE CB C 38.297 0.058 1 885 112 89 ILE CG1 C 30.758 0.027 1 886 112 89 ILE CG2 C 18.592 0.014 1 887 112 89 ILE CD1 C 15.013 0.097 1 888 112 89 ILE N N 118.786 0.088 1 889 113 90 GLU H H 8.611 0.003 1 890 113 90 GLU HA H 4.020 0.000 1 891 113 90 GLU HB2 H 2.130 0.000 2 892 113 90 GLU HB3 H 2.030 0.008 2 893 113 90 GLU HG2 H 2.423 0.003 2 894 113 90 GLU HG3 H 2.245 0.000 2 895 113 90 GLU C C 179.201 0.000 1 896 113 90 GLU CA C 59.505 0.061 1 897 113 90 GLU CB C 29.418 0.027 1 898 113 90 GLU CG C 36.601 0.126 1 899 113 90 GLU N N 118.150 0.036 1 900 114 91 GLN H H 7.888 0.003 1 901 114 91 GLN HA H 4.099 0.000 1 902 114 91 GLN HB2 H 2.106 0.002 2 903 114 91 GLN HB3 H 2.106 0.002 2 904 114 91 GLN HG2 H 2.527 0.002 2 905 114 91 GLN HG3 H 2.394 0.000 2 906 114 91 GLN HE21 H 6.856 0.000 2 907 114 91 GLN HE22 H 7.986 0.000 2 908 114 91 GLN C C 177.187 0.000 1 909 114 91 GLN CA C 57.646 0.062 1 910 114 91 GLN CB C 28.593 0.074 1 911 114 91 GLN CG C 34.102 0.024 1 912 114 91 GLN N N 116.497 0.058 1 913 114 91 GLN NE2 N 116.588 0.002 1 914 115 92 HIS H H 7.975 0.000 1 915 115 92 HIS HA H 4.317 0.001 1 916 115 92 HIS HB2 H 3.300 0.000 2 917 115 92 HIS HB3 H 3.121 0.000 2 918 115 92 HIS HD2 H 7.767 0.007 1 919 115 92 HIS C C 175.026 0.000 1 920 115 92 HIS CA C 57.908 0.065 1 921 115 92 HIS CB C 30.939 0.028 1 922 115 92 HIS N N 118.144 0.008 1 923 116 93 LYS H H 7.514 0.002 1 924 116 93 LYS HA H 4.361 0.004 1 925 116 93 LYS HB2 H 1.871 0.003 2 926 116 93 LYS HB3 H 1.871 0.003 2 927 116 93 LYS HG2 H 1.543 0.002 2 928 116 93 LYS HG3 H 1.543 0.002 2 929 116 93 LYS HD2 H 1.695 0.001 2 930 116 93 LYS HD3 H 1.695 0.001 2 931 116 93 LYS HE2 H 3.091 0.004 2 932 116 93 LYS HE3 H 3.003 0.003 2 933 116 93 LYS C C 175.933 0.000 1 934 116 93 LYS CA C 57.106 0.022 1 935 116 93 LYS CB C 33.568 0.181 1 936 116 93 LYS CG C 24.191 0.019 1 937 116 93 LYS CD C 29.677 0.034 1 938 116 93 LYS CE C 41.890 0.075 1 939 116 93 LYS N N 118.547 0.077 1 940 117 94 THR H H 7.902 0.005 1 941 117 94 THR HA H 4.136 0.000 1 942 117 94 THR HB H 4.158 0.000 1 943 117 94 THR HG2 H 1.147 0.002 1 944 117 94 THR CA C 63.470 0.167 1 945 117 94 THR CB C 70.883 0.189 1 946 117 94 THR CG2 C 21.895 0.004 1 947 117 94 THR N N 120.685 0.017 1 stop_ save_