data_17206 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; villin head piece domain of human ABLIM2 ; _BMRB_accession_number 17206 _BMRB_flat_file_name bmr17206.str _Entry_type original _Submission_date 2010-09-24 _Accession_date 2010-09-24 _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 Bruton Shaun . . 2 Pfuhl Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 451 "13C chemical shifts" 331 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-22 original author . stop_ _Original_release_date 2010-10-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR study of the actin binding domain of ABLIM2' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bruton Shaun . . 2 Pfuhl Mark . . stop_ _Journal_abbreviation 'Not known' _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 . _Details . loop_ _Keyword 'actin binding' 'Villin head piece domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VHD monomer' _Enzyme_commission_number N.A. loop_ _Mol_system_component_name _Mol_label 'VHD in monomer' $VHD stop_ _System_molecular_weight 8212 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VHD _Molecular_mass 8212.633 _Mol_thiol_state 'not present' loop_ _Biological_function 'actin binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; QYKIYPYDSLIVTNRIRVKL PKDVDRTRLERHLSPEEFQE VFGMSIEEFDRLALWKRNDL KKKALLF ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 TYR 3 LYS 4 ILE 5 TYR 6 PRO 7 TYR 8 ASP 9 SER 10 LEU 11 ILE 12 VAL 13 THR 14 ASN 15 ARG 16 ILE 17 ARG 18 VAL 19 LYS 20 LEU 21 PRO 22 LYS 23 ASP 24 VAL 25 ASP 26 ARG 27 THR 28 ARG 29 LEU 30 GLU 31 ARG 32 HIS 33 LEU 34 SER 35 PRO 36 GLU 37 GLU 38 PHE 39 GLN 40 GLU 41 VAL 42 PHE 43 GLY 44 MET 45 SER 46 ILE 47 GLU 48 GLU 49 PHE 50 ASP 51 ARG 52 LEU 53 ALA 54 LEU 55 TRP 56 LYS 57 ARG 58 ASN 59 ASP 60 LEU 61 LYS 62 LYS 63 LYS 64 ALA 65 LEU 66 LEU 67 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2L3X "Villin Head Piece Domain Of Human Ablim2" 100.00 67 100.00 100.00 9.44e-40 DBJ BAB47437 "KIAA1808 protein [Homo sapiens]" 100.00 539 100.00 100.00 3.46e-39 DBJ BAC04414 "unnamed protein product [Homo sapiens]" 100.00 531 100.00 100.00 1.67e-39 DBJ BAC04427 "unnamed protein product [Homo sapiens]" 100.00 346 98.51 100.00 2.39e-36 DBJ BAC32651 "unnamed protein product [Mus musculus]" 100.00 612 98.51 100.00 7.68e-39 DBJ BAC32905 "unnamed protein product [Mus musculus]" 100.00 617 100.00 100.00 2.39e-39 EMBL CAD38885 "hypothetical protein [Homo sapiens]" 100.00 184 100.00 100.00 2.75e-39 EMBL CAG28314 "actin binding LIM protein family, member 2 [Rattus norvegicus]" 100.00 612 98.51 100.00 7.68e-39 EMBL CAG28315 "actin binding LIM protein family, member 2 [Rattus norvegicus]" 100.00 573 100.00 100.00 1.98e-39 EMBL CAG38375 "actin binding LIM protein family member 2 [Homo sapiens]" 100.00 572 100.00 100.00 1.97e-39 EMBL CAG38376 "actin binding LIM protein family member 2 [Homo sapiens]" 100.00 611 98.51 100.00 7.64e-39 GB AAI22568 "ABLIM2 protein [Homo sapiens]" 100.00 521 100.00 100.00 1.58e-39 GB AAI41126 "Ablim2 protein [Mus musculus]" 100.00 606 100.00 100.00 2.26e-39 GB AAI56705 "Actin-binding LIM protein 2 [synthetic construct]" 100.00 612 98.51 100.00 7.68e-39 GB AAP23233 "actin-binding LIM protein 2 [Mus musculus]" 100.00 606 100.00 100.00 2.26e-39 GB ABD83328 "actin-binding LIM protein 2 [Mus musculus]" 100.00 664 98.51 100.00 1.12e-38 REF NP_001001514 "actin-binding LIM protein 2 isoform b [Rattus norvegicus]" 100.00 573 100.00 100.00 1.98e-39 REF NP_001123555 "actin-binding LIM protein 2 isoform 1 [Homo sapiens]" 100.00 645 98.51 100.00 9.59e-39 REF NP_001123556 "actin-binding LIM protein 2 isoform 2 [Homo sapiens]" 100.00 611 98.51 100.00 7.64e-39 REF NP_001123557 "actin-binding LIM protein 2 isoform 3 [Homo sapiens]" 100.00 572 100.00 100.00 1.97e-39 REF NP_001123558 "actin-binding LIM protein 2 isoform 4 [Homo sapiens]" 100.00 559 98.51 100.00 6.14e-39 SP Q6H8Q1 "RecName: Full=Actin-binding LIM protein 2; Short=abLIM-2; AltName: Full=Actin-binding LIM protein family member 2" 100.00 611 98.51 100.00 7.64e-39 SP Q6KC51 "RecName: Full=Actin-binding LIM protein 2; Short=abLIM-2; AltName: Full=Actin-binding LIM protein family member 2" 100.00 612 98.51 100.00 7.68e-39 SP Q8BL65 "RecName: Full=Actin-binding LIM protein 2; Short=abLIM-2; AltName: Full=Actin-binding LIM protein family member 2" 100.00 612 98.51 100.00 7.68e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VHD 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 _Variant _Vector_name $VHD 'recombinant technology' . Escherichia coli BL21 'BL21 STAR (Invitrogen)' pLEICS-07 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 $VHD 0.7 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHD 0.7 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHD 0.7 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VHD 0.7 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address 'CCPN (Laue et al.)' 'University of Cambridge' http://www.ccpn.ac.uk/ stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '3 channels, cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '3 channels, 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_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_2D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_2D_13C_CT-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C CT-HSQC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 90 . mM pH 7.2 0.05 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Ref1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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_ShiftList1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 13C CT-HSQC' stop_ loop_ _Sample_label $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $Ref1 _Mol_system_component_name 'VHD in monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLN HA H 4.202 0.004 1 2 1 1 GLN HB2 H 1.815 0.000 2 3 1 1 GLN HB3 H 1.811 0.005 2 4 1 1 GLN HE21 H 7.391 0.001 2 5 1 1 GLN HE22 H 6.754 0.001 2 6 1 1 GLN HG2 H 2.047 0.002 2 7 1 1 GLN HG3 H 2.142 0.003 2 8 1 1 GLN C C 175.063 0.000 1 9 1 1 GLN CA C 55.362 0.008 1 10 1 1 GLN CB C 29.607 0.000 1 11 1 1 GLN CG C 33.518 0.000 1 12 1 1 GLN N N 112.453 0.026 1 13 1 1 GLN NE2 N 112.466 0.000 1 14 2 2 TYR H H 8.131 0.003 1 15 2 2 TYR HA H 4.397 0.003 1 16 2 2 TYR HB2 H 2.504 0.005 2 17 2 2 TYR HB3 H 2.131 0.004 2 18 2 2 TYR HD1 H 6.779 0.004 3 19 2 2 TYR HD2 H 6.779 0.004 3 20 2 2 TYR HE1 H 6.687 0.003 3 21 2 2 TYR HE2 H 6.687 0.003 3 22 2 2 TYR C C 175.542 0.000 1 23 2 2 TYR CA C 57.026 0.013 1 24 2 2 TYR CB C 38.872 0.082 1 25 2 2 TYR CD1 C 133.915 0.038 3 26 2 2 TYR CD2 C 133.915 0.038 3 27 2 2 TYR CE1 C 118.263 0.071 3 28 2 2 TYR CE2 C 118.263 0.071 3 29 2 2 TYR N N 121.733 0.021 1 30 3 3 LYS H H 8.916 0.003 1 31 3 3 LYS HA H 4.063 0.004 1 32 3 3 LYS HB2 H 1.749 0.006 2 33 3 3 LYS HB3 H 1.660 0.004 2 34 3 3 LYS HD2 H 1.639 0.004 2 35 3 3 LYS HD3 H 1.638 0.003 2 36 3 3 LYS HE2 H 2.820 0.006 2 37 3 3 LYS HE3 H 2.814 0.000 2 38 3 3 LYS HG2 H 1.318 0.005 2 39 3 3 LYS HG3 H 1.129 0.003 2 40 3 3 LYS C C 175.840 0.000 1 41 3 3 LYS CA C 56.611 0.012 1 42 3 3 LYS CB C 32.873 0.000 1 43 3 3 LYS CD C 28.816 0.019 1 44 3 3 LYS CE C 41.963 0.001 1 45 3 3 LYS CG C 25.100 0.019 1 46 3 3 LYS N N 125.174 0.033 1 47 4 4 ILE H H 7.973 0.002 1 48 4 4 ILE HA H 4.715 0.003 1 49 4 4 ILE HB H 1.628 0.005 1 50 4 4 ILE HD1 H 0.712 0.004 2 51 4 4 ILE HG12 H 1.500 0.006 2 52 4 4 ILE HG13 H 1.185 0.009 2 53 4 4 ILE HG2 H 0.837 0.001 2 54 4 4 ILE C C 176.582 0.000 1 55 4 4 ILE CA C 59.509 0.009 1 56 4 4 ILE CB C 37.474 0.033 1 57 4 4 ILE CD1 C 11.547 0.009 1 58 4 4 ILE CG1 C 27.919 0.048 1 59 4 4 ILE CG2 C 17.860 0.000 1 60 4 4 ILE N N 124.961 0.018 1 61 5 5 TYR H H 9.115 0.004 1 62 5 5 TYR HA H 4.908 0.006 1 63 5 5 TYR HB2 H 2.876 0.026 2 64 5 5 TYR HB3 H 2.313 0.003 2 65 5 5 TYR HD1 H 6.966 0.003 3 66 5 5 TYR HD2 H 6.966 0.003 3 67 5 5 TYR HE1 H 6.545 0.003 3 68 5 5 TYR HE2 H 6.545 0.003 3 69 5 5 TYR CA C 55.621 0.047 1 70 5 5 TYR CB C 41.802 0.000 1 71 5 5 TYR CD1 C 133.534 0.027 3 72 5 5 TYR CD2 C 133.534 0.027 3 73 5 5 TYR CE1 C 118.673 0.022 3 74 5 5 TYR CE2 C 118.673 0.022 3 75 5 5 TYR N N 126.648 0.022 1 76 6 6 PRO HA H 4.658 0.004 1 77 6 6 PRO HB2 H 2.565 0.006 2 78 6 6 PRO HB3 H 2.029 0.005 2 79 6 6 PRO HD2 H 3.993 0.009 2 80 6 6 PRO HD3 H 3.766 0.005 2 81 6 6 PRO HG2 H 2.170 0.000 2 82 6 6 PRO HG3 H 2.097 0.000 2 83 6 6 PRO C C 178.042 0.000 1 84 6 6 PRO CA C 62.193 0.016 1 85 6 6 PRO CB C 32.385 0.021 1 86 6 6 PRO CD C 50.753 0.013 1 87 6 6 PRO CG C 27.865 0.000 1 88 7 7 TYR H H 10.315 0.002 1 89 7 7 TYR HA H 4.048 0.007 1 90 7 7 TYR HB2 H 3.089 0.010 2 91 7 7 TYR HB3 H 2.809 0.004 2 92 7 7 TYR HD1 H 6.931 0.003 3 93 7 7 TYR HD2 H 6.931 0.003 3 94 7 7 TYR HE1 H 6.599 0.002 3 95 7 7 TYR HE2 H 6.599 0.002 3 96 7 7 TYR C C 176.702 0.000 1 97 7 7 TYR CA C 61.047 0.006 1 98 7 7 TYR CB C 37.809 0.025 1 99 7 7 TYR CD1 C 133.019 0.034 3 100 7 7 TYR CD2 C 133.019 0.034 3 101 7 7 TYR CE1 C 118.310 0.032 3 102 7 7 TYR CE2 C 118.310 0.032 3 103 7 7 TYR N N 128.942 0.021 1 104 8 8 ASP H H 8.641 0.002 1 105 8 8 ASP HA H 3.899 0.003 1 106 8 8 ASP HB2 H 2.539 0.003 2 107 8 8 ASP HB3 H 2.445 0.020 2 108 8 8 ASP C C 177.274 0.000 1 109 8 8 ASP CA C 56.669 0.044 1 110 8 8 ASP CB C 41.098 0.037 1 111 8 8 ASP N N 113.980 0.019 1 112 9 9 SER H H 7.794 0.003 1 113 9 9 SER HA H 4.335 0.004 1 114 9 9 SER HB2 H 3.934 0.005 2 115 9 9 SER HB3 H 3.814 0.005 2 116 9 9 SER C C 173.823 0.000 1 117 9 9 SER CA C 59.796 0.012 1 118 9 9 SER CB C 64.042 0.010 1 119 9 9 SER N N 112.271 0.020 1 120 10 10 LEU H H 7.508 0.003 1 121 10 10 LEU HA H 4.077 0.006 1 122 10 10 LEU HB2 H 1.642 0.012 2 123 10 10 LEU HB3 H 1.385 0.007 2 124 10 10 LEU HD1 H 0.900 0.008 2 125 10 10 LEU HD2 H 0.457 0.006 2 126 10 10 LEU HG H 1.602 0.003 1 127 10 10 LEU C C 175.443 0.000 1 128 10 10 LEU CA C 54.603 0.032 1 129 10 10 LEU CB C 44.090 0.034 1 130 10 10 LEU CD1 C 26.623 0.054 2 131 10 10 LEU CD2 C 22.112 0.037 2 132 10 10 LEU CG C 25.578 0.008 1 133 10 10 LEU N N 120.512 0.030 1 134 11 11 ILE H H 6.487 0.004 1 135 11 11 ILE HA H 3.908 0.002 1 136 11 11 ILE HB H 1.508 0.003 1 137 11 11 ILE HD1 H 0.521 0.003 2 138 11 11 ILE HG12 H 1.151 0.004 2 139 11 11 ILE HG13 H 0.813 0.000 2 140 11 11 ILE HG2 H 0.558 0.005 2 141 11 11 ILE C C 178.512 0.000 1 142 11 11 ILE CA C 62.479 0.024 1 143 11 11 ILE CB C 39.600 0.040 1 144 11 11 ILE CD1 C 13.479 0.020 1 145 11 11 ILE CG1 C 26.341 0.000 1 146 11 11 ILE CG2 C 18.073 0.020 1 147 11 11 ILE N N 112.881 0.010 1 148 12 12 VAL H H 8.412 0.005 1 149 12 12 VAL HA H 3.947 0.007 1 150 12 12 VAL HB H 1.922 0.002 1 151 12 12 VAL HG1 H 0.810 0.002 2 152 12 12 VAL HG2 H 0.808 0.004 2 153 12 12 VAL C C 176.518 0.000 1 154 12 12 VAL CA C 63.600 0.017 1 155 12 12 VAL CB C 32.977 0.023 1 156 12 12 VAL CG1 C 21.071 0.000 2 157 12 12 VAL CG2 C 20.312 0.000 2 158 12 12 VAL N N 120.733 0.017 1 159 13 13 THR H H 7.275 0.001 1 160 13 13 THR HA H 4.022 0.001 1 161 13 13 THR HB H 3.992 0.004 1 162 13 13 THR HG2 H 1.215 0.002 2 163 13 13 THR CA C 63.160 0.036 1 164 13 13 THR CB C 68.722 0.004 1 165 13 13 THR CG2 C 22.536 0.027 1 166 13 13 THR N N 114.032 0.027 1 167 14 14 ASN HA H 4.726 0.002 1 168 14 14 ASN HB2 H 2.882 0.006 2 169 14 14 ASN HB3 H 2.706 0.001 2 170 14 14 ASN HD21 H 7.714 0.000 2 171 14 14 ASN HD22 H 6.875 0.002 2 172 14 14 ASN CA C 53.445 0.058 1 173 14 14 ASN CB C 38.406 0.010 1 174 14 14 ASN ND2 N 113.487 0.022 1 175 15 15 ARG HA H 4.272 0.006 1 176 15 15 ARG HB2 H 1.732 0.012 2 177 15 15 ARG HB3 H 1.732 0.012 2 178 15 15 ARG HD2 H 3.100 0.003 2 179 15 15 ARG HD3 H 3.101 0.003 2 180 15 15 ARG HG2 H 1.553 0.003 2 181 15 15 ARG HG3 H 1.554 0.004 2 182 15 15 ARG C C 176.531 0.000 1 183 15 15 ARG CA C 56.716 0.031 1 184 15 15 ARG CB C 30.598 0.003 1 185 15 15 ARG CD C 43.023 0.000 1 186 15 15 ARG CG C 26.931 0.024 1 187 16 16 ILE H H 7.794 0.001 1 188 16 16 ILE HA H 4.030 0.003 1 189 16 16 ILE HB H 1.848 0.005 1 190 16 16 ILE HD1 H 0.805 0.005 2 191 16 16 ILE HG12 H 1.384 0.004 2 192 16 16 ILE HG13 H 1.183 0.010 2 193 16 16 ILE HG2 H 0.852 0.005 2 194 16 16 ILE C C 176.327 0.000 1 195 16 16 ILE CA C 61.958 0.056 1 196 16 16 ILE CB C 38.120 0.015 1 197 16 16 ILE CD1 C 12.826 0.016 1 198 16 16 ILE CG1 C 27.541 0.078 1 199 16 16 ILE CG2 C 17.517 0.042 1 200 16 16 ILE N N 117.694 0.022 1 201 17 17 ARG H H 7.935 0.000 1 202 17 17 ARG HA H 4.251 0.004 1 203 17 17 ARG HB2 H 1.774 0.005 2 204 17 17 ARG HB3 H 1.774 0.005 2 205 17 17 ARG HD2 H 3.141 0.001 2 206 17 17 ARG HD3 H 3.141 0.001 2 207 17 17 ARG HG2 H 1.546 0.001 2 208 17 17 ARG HG3 H 1.546 0.001 2 209 17 17 ARG C C 175.947 0.000 1 210 17 17 ARG CA C 56.564 0.000 1 211 17 17 ARG CB C 30.620 0.003 1 212 17 17 ARG CD C 42.978 0.030 1 213 17 17 ARG CG C 27.344 0.016 1 214 17 17 ARG N N 121.108 0.000 1 215 18 18 VAL H H 7.827 0.001 1 216 18 18 VAL HA H 4.049 0.003 1 217 18 18 VAL HB H 1.980 0.002 1 218 18 18 VAL HG1 H 0.847 0.005 2 219 18 18 VAL HG2 H 0.850 0.005 2 220 18 18 VAL C C 175.087 0.000 1 221 18 18 VAL CA C 61.818 0.008 1 222 18 18 VAL CB C 33.158 0.023 1 223 18 18 VAL CG1 C 20.889 0.037 2 224 18 18 VAL CG2 C 21.052 0.000 2 225 18 18 VAL N N 119.588 0.014 1 226 19 19 LYS H H 8.241 0.003 1 227 19 19 LYS HA H 4.273 0.008 1 228 19 19 LYS HB2 H 1.631 0.001 2 229 19 19 LYS HB3 H 1.714 0.003 2 230 19 19 LYS HD2 H 1.607 0.001 2 231 19 19 LYS HD3 H 1.607 0.001 2 232 19 19 LYS HE2 H 2.907 0.002 2 233 19 19 LYS HE3 H 2.907 0.002 2 234 19 19 LYS HG2 H 1.310 0.006 2 235 19 19 LYS HG3 H 1.307 0.003 2 236 19 19 LYS C C 175.904 0.000 1 237 19 19 LYS CA C 55.284 0.014 1 238 19 19 LYS CB C 32.247 0.000 1 239 19 19 LYS CD C 28.890 0.005 1 240 19 19 LYS CE C 41.758 0.001 1 241 19 19 LYS CG C 24.511 0.003 1 242 19 19 LYS N N 125.066 0.025 1 243 20 20 LEU H H 8.144 0.001 1 244 20 20 LEU HA H 4.372 0.003 1 245 20 20 LEU HB2 H 1.440 0.009 2 246 20 20 LEU HB3 H 1.106 0.003 2 247 20 20 LEU HD1 H 0.660 0.003 2 248 20 20 LEU HD2 H 0.631 0.003 2 249 20 20 LEU HG H 1.485 0.001 1 250 20 20 LEU CA C 52.775 0.037 1 251 20 20 LEU CB C 41.917 0.052 1 252 20 20 LEU CD1 C 25.507 0.017 2 253 20 20 LEU CD2 C 23.437 0.012 2 254 20 20 LEU CG C 26.725 0.024 1 255 20 20 LEU N N 125.353 0.024 1 256 21 21 PRO HA H 4.299 0.005 1 257 21 21 PRO HB2 H 2.207 0.006 2 258 21 21 PRO HB3 H 1.613 0.006 2 259 21 21 PRO HD2 H 3.732 0.007 2 260 21 21 PRO HD3 H 2.883 0.006 2 261 21 21 PRO HG2 H 1.609 0.000 2 262 21 21 PRO HG3 H 1.206 0.000 2 263 21 21 PRO C C 177.274 0.000 1 264 21 21 PRO CA C 62.518 0.033 1 265 21 21 PRO CB C 32.546 0.022 1 266 21 21 PRO CD C 50.451 0.019 1 267 21 21 PRO CG C 27.339 0.000 1 268 22 22 LYS H H 8.495 0.004 1 269 22 22 LYS HA H 3.984 0.010 1 270 22 22 LYS HB2 H 1.798 0.004 2 271 22 22 LYS HB3 H 1.798 0.004 2 272 22 22 LYS HD2 H 1.643 0.001 2 273 22 22 LYS HD3 H 1.643 0.001 2 274 22 22 LYS HE2 H 2.948 0.004 2 275 22 22 LYS HE3 H 2.953 0.006 2 276 22 22 LYS HG2 H 1.444 0.006 2 277 22 22 LYS HG3 H 1.444 0.006 2 278 22 22 LYS C C 176.465 0.000 1 279 22 22 LYS CA C 57.984 0.009 1 280 22 22 LYS CB C 32.298 0.007 1 281 22 22 LYS CD C 29.001 0.049 1 282 22 22 LYS CE C 41.741 0.019 1 283 22 22 LYS CG C 24.514 0.016 1 284 22 22 LYS N N 120.273 0.031 1 285 23 23 ASP H H 8.105 0.002 1 286 23 23 ASP HA H 4.486 0.004 1 287 23 23 ASP HB2 H 2.941 0.003 2 288 23 23 ASP HB3 H 2.554 0.005 2 289 23 23 ASP C C 175.640 0.000 1 290 23 23 ASP CA C 53.397 0.025 1 291 23 23 ASP CB C 39.609 0.031 1 292 23 23 ASP N N 114.896 0.011 1 293 24 24 VAL H H 6.943 0.003 1 294 24 24 VAL HA H 4.030 0.004 1 295 24 24 VAL HB H 1.525 0.003 1 296 24 24 VAL HG1 H 0.311 0.006 2 297 24 24 VAL HG2 H 0.185 0.003 2 298 24 24 VAL C C 175.226 0.000 1 299 24 24 VAL CA C 60.948 0.014 1 300 24 24 VAL CB C 32.168 0.025 1 301 24 24 VAL CG1 C 21.535 0.021 2 302 24 24 VAL CG2 C 21.897 0.022 2 303 24 24 VAL N N 116.559 0.017 1 304 25 25 ASP H H 9.742 0.001 1 305 25 25 ASP HA H 4.682 0.020 1 306 25 25 ASP HB2 H 3.181 0.004 2 307 25 25 ASP HB3 H 2.655 0.003 2 308 25 25 ASP C C 177.014 0.000 1 309 25 25 ASP CA C 52.446 0.013 1 310 25 25 ASP CB C 40.939 0.029 1 311 25 25 ASP N N 128.563 0.016 1 312 26 26 ARG H H 8.640 0.001 1 313 26 26 ARG HA H 3.825 0.005 1 314 26 26 ARG HB2 H 1.857 0.009 2 315 26 26 ARG HB3 H 1.857 0.009 2 316 26 26 ARG HD2 H 3.186 0.000 2 317 26 26 ARG HD3 H 3.075 0.000 2 318 26 26 ARG HG2 H 1.679 0.013 2 319 26 26 ARG HG3 H 1.560 0.013 2 320 26 26 ARG C C 177.492 0.000 1 321 26 26 ARG CA C 57.965 0.023 1 322 26 26 ARG CB C 29.631 0.031 1 323 26 26 ARG CD C 42.860 0.000 1 324 26 26 ARG CG C 27.801 0.027 1 325 26 26 ARG N N 124.916 0.037 1 326 27 27 THR H H 8.724 0.004 1 327 27 27 THR HA H 4.467 0.006 1 328 27 27 THR HB H 4.354 0.007 1 329 27 27 THR HG2 H 1.226 0.000 2 330 27 27 THR C C 175.349 0.000 1 331 27 27 THR CA C 62.683 0.004 1 332 27 27 THR CB C 69.415 0.019 1 333 27 27 THR CG2 C 21.804 0.008 1 334 27 27 THR N N 110.779 0.024 1 335 28 28 ARG H H 7.714 0.003 1 336 28 28 ARG HA H 4.944 0.004 1 337 28 28 ARG HB2 H 1.790 0.003 2 338 28 28 ARG HB3 H 1.424 0.010 2 339 28 28 ARG HD2 H 3.143 0.001 2 340 28 28 ARG HD3 H 3.051 0.002 2 341 28 28 ARG HG2 H 1.656 0.003 2 342 28 28 ARG HG3 H 1.511 0.009 2 343 28 28 ARG C C 176.703 0.000 1 344 28 28 ARG CA C 53.737 0.012 1 345 28 28 ARG CB C 30.900 0.041 1 346 28 28 ARG CD C 43.322 0.000 1 347 28 28 ARG CG C 26.578 0.012 1 348 28 28 ARG N N 124.233 0.015 1 349 29 29 LEU H H 8.272 0.001 1 350 29 29 LEU HA H 4.098 0.006 1 351 29 29 LEU HB2 H 1.458 0.002 2 352 29 29 LEU HB3 H 1.905 0.010 2 353 29 29 LEU HD1 H 0.770 0.009 2 354 29 29 LEU HD2 H 0.937 0.013 2 355 29 29 LEU HG H 1.921 0.002 1 356 29 29 LEU C C 178.454 0.000 1 357 29 29 LEU CA C 58.349 0.024 1 358 29 29 LEU CB C 43.431 0.036 1 359 29 29 LEU CD1 C 24.824 0.026 2 360 29 29 LEU CD2 C 26.514 0.041 2 361 29 29 LEU CG C 26.856 0.032 1 362 29 29 LEU N N 120.495 0.024 1 363 30 30 GLU H H 10.176 0.001 1 364 30 30 GLU HA H 4.133 0.009 1 365 30 30 GLU HB2 H 1.933 0.000 2 366 30 30 GLU HB3 H 1.831 0.000 2 367 30 30 GLU HG2 H 2.360 0.013 2 368 30 30 GLU HG3 H 2.263 0.006 2 369 30 30 GLU C C 177.116 0.000 1 370 30 30 GLU CA C 58.325 0.000 1 371 30 30 GLU CG C 33.114 0.011 1 372 30 30 GLU N N 115.901 0.024 1 373 31 31 ARG H H 7.731 0.002 1 374 31 31 ARG HA H 3.857 0.003 1 375 31 31 ARG HB2 H 1.192 0.013 2 376 31 31 ARG HB3 H 0.794 0.010 2 377 31 31 ARG HD2 H 2.545 0.005 2 378 31 31 ARG HD3 H 2.818 0.004 2 379 31 31 ARG HG2 H 1.363 0.006 2 380 31 31 ARG HG3 H 1.130 0.001 2 381 31 31 ARG C C 175.348 0.000 1 382 31 31 ARG CA C 56.205 0.062 1 383 31 31 ARG CB C 28.935 0.078 1 384 31 31 ARG CD C 41.999 0.019 1 385 31 31 ARG CG C 27.871 0.028 1 386 31 31 ARG N N 119.316 0.025 1 387 32 32 HIS H H 7.703 0.003 1 388 32 32 HIS HA H 4.443 0.002 1 389 32 32 HIS HB2 H 3.847 0.007 2 390 32 32 HIS HB3 H 3.336 0.006 2 391 32 32 HIS HD2 H 7.044 0.004 1 392 32 32 HIS HE1 H 8.287 0.002 1 393 32 32 HIS C C 172.712 0.000 1 394 32 32 HIS CA C 56.333 0.023 1 395 32 32 HIS CB C 29.120 0.030 1 396 32 32 HIS CD2 C 130.421 0.026 1 397 32 32 HIS CE1 C 139.437 0.018 1 398 32 32 HIS N N 115.047 0.024 1 399 33 33 LEU H H 6.624 0.003 1 400 33 33 LEU HA H 5.060 0.004 1 401 33 33 LEU HB2 H 2.059 0.004 2 402 33 33 LEU HB3 H 1.680 0.007 2 403 33 33 LEU HD1 H 1.108 0.003 2 404 33 33 LEU HD2 H 0.914 0.000 2 405 33 33 LEU HG H 1.924 0.000 1 406 33 33 LEU C C 178.490 0.000 1 407 33 33 LEU CA C 53.165 0.022 1 408 33 33 LEU CB C 43.984 0.020 1 409 33 33 LEU CD1 C 24.525 0.030 2 410 33 33 LEU CD2 C 26.652 0.000 2 411 33 33 LEU CG C 26.868 0.000 1 412 33 33 LEU N N 115.408 0.026 1 413 34 34 SER H H 9.940 0.002 1 414 34 34 SER HA H 4.441 0.006 1 415 34 34 SER HB2 H 4.504 0.004 2 416 34 34 SER HB3 H 4.065 0.003 2 417 34 34 SER CA C 56.109 0.042 1 418 34 34 SER CB C 62.189 0.014 1 419 34 34 SER N N 120.867 0.104 1 420 35 35 PRO HA H 4.516 0.007 1 421 35 35 PRO HB2 H 2.313 0.005 2 422 35 35 PRO HB3 H 1.908 0.005 2 423 35 35 PRO HD2 H 3.925 0.002 2 424 35 35 PRO HD3 H 3.857 0.002 2 425 35 35 PRO HG2 H 2.202 0.000 2 426 35 35 PRO HG3 H 2.051 0.001 2 427 35 35 PRO C C 180.014 0.000 1 428 35 35 PRO CA C 65.497 0.018 1 429 35 35 PRO CB C 31.224 0.025 1 430 35 35 PRO CD C 49.507 0.010 1 431 35 35 PRO CG C 28.099 0.000 1 432 36 36 GLU H H 8.772 0.001 1 433 36 36 GLU HA H 4.035 0.005 1 434 36 36 GLU HB2 H 2.064 0.030 2 435 36 36 GLU HB3 H 1.923 0.008 2 436 36 36 GLU HG2 H 2.446 0.001 2 437 36 36 GLU HG3 H 2.216 0.009 2 438 36 36 GLU C C 179.679 0.000 1 439 36 36 GLU CA C 60.496 0.022 1 440 36 36 GLU CB C 28.623 0.033 1 441 36 36 GLU CG C 37.112 0.015 1 442 36 36 GLU N N 117.055 0.027 1 443 37 37 GLU H H 8.015 0.001 1 444 37 37 GLU HA H 4.100 0.010 1 445 37 37 GLU HB2 H 2.128 0.007 2 446 37 37 GLU HB3 H 1.890 0.006 2 447 37 37 GLU HG2 H 2.493 0.007 2 448 37 37 GLU HG3 H 2.111 0.032 2 449 37 37 GLU C C 177.932 0.000 1 450 37 37 GLU CA C 60.163 0.000 1 451 37 37 GLU CB C 29.827 0.021 1 452 37 37 GLU CG C 39.142 0.042 1 453 37 37 GLU N N 120.774 0.023 1 454 38 38 PHE H H 9.410 0.004 1 455 38 38 PHE HA H 3.648 0.004 1 456 38 38 PHE HB2 H 3.263 0.007 2 457 38 38 PHE HB3 H 2.996 0.005 2 458 38 38 PHE HD1 H 7.097 0.001 3 459 38 38 PHE HD2 H 7.097 0.001 3 460 38 38 PHE HE1 H 7.012 0.002 3 461 38 38 PHE HE2 H 7.012 0.002 3 462 38 38 PHE HZ H 6.805 0.001 1 463 38 38 PHE C C 177.651 0.000 1 464 38 38 PHE CA C 62.845 0.025 1 465 38 38 PHE CB C 39.553 0.024 1 466 38 38 PHE CD1 C 132.801 0.033 3 467 38 38 PHE CD2 C 132.801 0.033 3 468 38 38 PHE CE1 C 131.276 0.035 3 469 38 38 PHE CE2 C 131.276 0.035 3 470 38 38 PHE CZ C 129.218 0.046 1 471 38 38 PHE N N 121.510 0.030 1 472 39 39 GLN H H 7.872 0.001 1 473 39 39 GLN HA H 4.140 0.007 1 474 39 39 GLN HB2 H 2.214 0.011 2 475 39 39 GLN HB3 H 2.047 0.004 2 476 39 39 GLN HE21 H 7.295 0.001 2 477 39 39 GLN HE22 H 6.565 0.000 2 478 39 39 GLN HG2 H 2.238 0.000 2 479 39 39 GLN HG3 H 2.351 0.001 2 480 39 39 GLN C C 179.315 0.000 1 481 39 39 GLN CA C 58.334 0.032 1 482 39 39 GLN CB C 27.553 0.052 1 483 39 39 GLN CD C 179.561 0.000 1 484 39 39 GLN CG C 33.133 0.000 1 485 39 39 GLN N N 116.948 0.028 1 486 39 39 GLN NE2 N 109.970 0.025 1 487 40 40 GLU H H 7.465 0.006 1 488 40 40 GLU HA H 3.882 0.010 1 489 40 40 GLU HB2 H 1.991 0.007 2 490 40 40 GLU HB3 H 2.089 0.005 2 491 40 40 GLU HG2 H 2.241 0.006 2 492 40 40 GLU HG3 H 2.127 0.010 2 493 40 40 GLU C C 178.030 0.000 1 494 40 40 GLU CA C 59.030 0.000 1 495 40 40 GLU CB C 29.743 0.019 1 496 40 40 GLU CG C 35.790 0.023 1 497 40 40 GLU N N 119.937 0.028 1 498 41 41 VAL H H 8.077 0.005 1 499 41 41 VAL HA H 3.178 0.004 1 500 41 41 VAL HB H 1.119 0.007 1 501 41 41 VAL HG1 H -0.052 0.004 2 502 41 41 VAL HG2 H -0.494 0.003 2 503 41 41 VAL C C 177.566 0.000 1 504 41 41 VAL CA C 65.379 0.041 1 505 41 41 VAL CB C 32.099 0.049 1 506 41 41 VAL CG1 C 21.025 0.025 2 507 41 41 VAL CG2 C 20.717 0.027 2 508 41 41 VAL N N 118.390 0.031 1 509 42 42 PHE H H 8.408 0.003 1 510 42 42 PHE HA H 4.307 0.006 1 511 42 42 PHE HB2 H 2.776 0.005 2 512 42 42 PHE HB3 H 2.335 0.010 2 513 42 42 PHE HD1 H 6.207 0.011 3 514 42 42 PHE HD2 H 6.207 0.011 3 515 42 42 PHE HE1 H 6.424 0.002 3 516 42 42 PHE HE2 H 6.424 0.002 3 517 42 42 PHE HZ H 6.561 0.001 1 518 42 42 PHE C C 176.858 0.000 1 519 42 42 PHE CA C 59.489 0.060 1 520 42 42 PHE CB C 40.015 0.024 1 521 42 42 PHE CD1 C 132.141 0.058 3 522 42 42 PHE CD2 C 132.141 0.058 3 523 42 42 PHE CE1 C 129.889 0.031 3 524 42 42 PHE CE2 C 129.889 0.031 3 525 42 42 PHE CZ C 127.549 0.019 1 526 42 42 PHE N N 113.570 0.015 1 527 43 43 GLY H H 8.091 0.001 1 528 43 43 GLY HA2 H 3.903 0.008 2 529 43 43 GLY HA3 H 3.903 0.008 2 530 43 43 GLY C C 173.007 0.000 1 531 43 43 GLY CA C 46.361 0.014 1 532 43 43 GLY N N 108.977 0.019 1 533 44 44 MET H H 7.573 0.004 1 534 44 44 MET HA H 4.731 0.010 1 535 44 44 MET HB2 H 2.331 0.009 2 536 44 44 MET HB3 H 2.156 0.035 2 537 44 44 MET HE H 2.119 0.003 2 538 44 44 MET HG2 H 2.737 0.001 2 539 44 44 MET HG3 H 2.225 0.006 2 540 44 44 MET C C 172.092 0.000 1 541 44 44 MET CA C 53.588 0.011 1 542 44 44 MET CB C 34.376 0.027 1 543 44 44 MET CE C 16.562 0.013 1 544 44 44 MET CG C 29.188 0.007 1 545 44 44 MET N N 113.741 0.018 1 546 45 45 SER H H 8.477 0.005 1 547 45 45 SER HA H 4.715 0.005 1 548 45 45 SER HB2 H 4.237 0.004 2 549 45 45 SER HB3 H 3.973 0.011 2 550 45 45 SER C C 176.467 0.000 1 551 45 45 SER CA C 56.946 0.020 1 552 45 45 SER CB C 65.851 0.044 1 553 45 45 SER N N 112.450 0.030 1 554 46 46 ILE H H 8.721 0.002 1 555 46 46 ILE HA H 3.319 0.011 1 556 46 46 ILE HB H 0.175 0.004 1 557 46 46 ILE HD1 H 0.356 0.006 2 558 46 46 ILE HG12 H 0.777 0.002 2 559 46 46 ILE HG13 H 0.780 0.004 2 560 46 46 ILE HG2 H 0.543 0.002 2 561 46 46 ILE C C 176.010 0.000 1 562 46 46 ILE CA C 64.393 0.025 1 563 46 46 ILE CB C 37.226 0.034 1 564 46 46 ILE CD1 C 14.262 0.025 1 565 46 46 ILE CG1 C 29.244 0.023 1 566 46 46 ILE CG2 C 16.168 0.007 1 567 46 46 ILE N N 123.820 0.022 1 568 47 47 GLU H H 8.050 0.001 1 569 47 47 GLU HA H 3.950 0.006 1 570 47 47 GLU HB2 H 1.930 0.014 2 571 47 47 GLU HB3 H 1.767 0.006 2 572 47 47 GLU HG2 H 2.160 0.001 2 573 47 47 GLU HG3 H 2.270 0.004 2 574 47 47 GLU C C 179.559 0.000 1 575 47 47 GLU CA C 59.791 0.013 1 576 47 47 GLU CB C 28.593 0.017 1 577 47 47 GLU CG C 36.938 0.007 1 578 47 47 GLU N N 120.765 0.010 1 579 48 48 GLU H H 7.219 0.004 1 580 48 48 GLU HA H 3.796 0.007 1 581 48 48 GLU HB2 H 2.007 0.008 2 582 48 48 GLU HB3 H 2.199 0.002 2 583 48 48 GLU HG2 H 2.240 0.001 2 584 48 48 GLU HG3 H 2.239 0.000 2 585 48 48 GLU C C 179.150 0.000 1 586 48 48 GLU CA C 58.750 0.014 1 587 48 48 GLU CB C 29.912 0.016 1 588 48 48 GLU CG C 37.097 0.000 1 589 48 48 GLU N N 118.111 0.019 1 590 49 49 PHE H H 8.331 0.002 1 591 49 49 PHE HA H 4.083 0.006 1 592 49 49 PHE HB2 H 3.290 0.006 2 593 49 49 PHE HB3 H 2.903 0.005 2 594 49 49 PHE HD1 H 7.379 0.002 3 595 49 49 PHE HD2 H 7.379 0.002 3 596 49 49 PHE HE1 H 6.236 0.007 3 597 49 49 PHE HE2 H 6.236 0.007 3 598 49 49 PHE HZ H 5.478 0.005 1 599 49 49 PHE C C 176.947 0.000 1 600 49 49 PHE CA C 60.941 0.000 1 601 49 49 PHE CB C 40.366 0.010 1 602 49 49 PHE CD1 C 132.870 0.036 3 603 49 49 PHE CD2 C 132.870 0.036 3 604 49 49 PHE CE1 C 130.990 0.006 3 605 49 49 PHE CE2 C 130.990 0.006 3 606 49 49 PHE CZ C 129.383 0.049 1 607 49 49 PHE N N 123.947 0.028 1 608 50 50 ASP H H 8.431 0.005 1 609 50 50 ASP HA H 4.273 0.004 1 610 50 50 ASP HB2 H 2.531 0.026 2 611 50 50 ASP HB3 H 2.525 0.026 2 612 50 50 ASP C C 177.493 0.000 1 613 50 50 ASP CA C 56.066 0.002 1 614 50 50 ASP CB C 40.302 0.000 1 615 50 50 ASP N N 116.461 0.023 1 616 51 51 ARG H H 7.042 0.002 1 617 51 51 ARG HA H 4.136 0.001 1 618 51 51 ARG HB2 H 1.878 0.013 2 619 51 51 ARG HB3 H 1.704 0.009 2 620 51 51 ARG HD2 H 3.146 0.000 2 621 51 51 ARG HD3 H 3.081 0.001 2 622 51 51 ARG HG2 H 1.852 0.006 2 623 51 51 ARG HG3 H 1.551 0.002 2 624 51 51 ARG C C 177.377 0.000 1 625 51 51 ARG CA C 56.423 0.024 1 626 51 51 ARG CB C 30.968 0.027 1 627 51 51 ARG CD C 43.628 0.000 1 628 51 51 ARG CG C 27.873 0.018 1 629 51 51 ARG N N 116.016 0.013 1 630 52 52 LEU H H 7.404 0.003 1 631 52 52 LEU HA H 4.058 0.008 1 632 52 52 LEU HB2 H 0.887 0.005 2 633 52 52 LEU HB3 H 1.669 0.007 2 634 52 52 LEU HD1 H 0.560 0.005 2 635 52 52 LEU HD2 H 0.657 0.004 2 636 52 52 LEU HG H 1.825 0.001 1 637 52 52 LEU C C 176.995 0.000 1 638 52 52 LEU CA C 53.909 0.025 1 639 52 52 LEU CB C 42.729 0.034 1 640 52 52 LEU CD1 C 26.251 0.025 2 641 52 52 LEU CD2 C 22.001 0.014 2 642 52 52 LEU CG C 25.636 0.027 1 643 52 52 LEU N N 120.459 0.022 1 644 53 53 ALA H H 8.150 0.001 1 645 53 53 ALA HA H 4.056 0.006 1 646 53 53 ALA HB H 1.119 0.005 2 647 53 53 ALA C C 178.349 0.000 1 648 53 53 ALA CA C 51.724 0.019 1 649 53 53 ALA CB C 18.885 0.026 1 650 53 53 ALA N N 123.361 0.032 1 651 54 54 LEU H H 8.694 0.000 1 652 54 54 LEU HA H 3.668 0.003 1 653 54 54 LEU HB2 H 1.831 0.014 2 654 54 54 LEU HB3 H 1.524 0.006 2 655 54 54 LEU HD1 H 0.902 0.006 2 656 54 54 LEU HD2 H 0.889 0.004 2 657 54 54 LEU C C 178.106 0.000 1 658 54 54 LEU CA C 58.736 0.032 1 659 54 54 LEU CB C 41.398 0.016 1 660 54 54 LEU CD1 C 25.553 0.113 2 661 54 54 LEU CD2 C 23.085 0.019 2 662 54 54 LEU N N 124.353 0.000 1 663 55 55 TRP H H 8.044 0.001 1 664 55 55 TRP HA H 4.302 0.009 1 665 55 55 TRP HB2 H 3.451 0.004 2 666 55 55 TRP HB3 H 3.198 0.010 2 667 55 55 TRP HD1 H 7.453 0.009 1 668 55 55 TRP HE1 H 10.300 0.001 1 669 55 55 TRP HE3 H 7.385 0.005 1 670 55 55 TRP HH2 H 7.201 0.000 1 671 55 55 TRP HZ2 H 7.451 0.001 1 672 55 55 TRP HZ3 H 7.094 0.001 1 673 55 55 TRP C C 177.881 0.000 1 674 55 55 TRP CA C 59.254 0.018 1 675 55 55 TRP CB C 26.656 0.036 1 676 55 55 TRP CD1 C 127.996 0.058 1 677 55 55 TRP CE3 C 121.387 0.061 1 678 55 55 TRP CH2 C 125.299 0.018 1 679 55 55 TRP CZ2 C 115.001 0.041 1 680 55 55 TRP CZ3 C 122.754 0.044 1 681 55 55 TRP N N 114.222 0.017 1 682 55 55 TRP NE1 N 129.910 0.024 1 683 56 56 LYS H H 5.948 0.002 1 684 56 56 LYS HA H 3.537 0.009 1 685 56 56 LYS HB2 H 1.351 0.005 2 686 56 56 LYS HB3 H 0.397 0.013 2 687 56 56 LYS HD2 H 1.482 0.000 2 688 56 56 LYS HD3 H 1.390 0.000 2 689 56 56 LYS HE2 H 2.722 0.000 2 690 56 56 LYS HE3 H 2.836 0.000 2 691 56 56 LYS HG2 H 0.652 0.009 2 692 56 56 LYS HG3 H 0.900 0.000 2 693 56 56 LYS C C 178.130 0.000 1 694 56 56 LYS CA C 57.638 0.011 1 695 56 56 LYS CB C 31.110 0.020 1 696 56 56 LYS CD C 28.614 0.011 1 697 56 56 LYS CE C 41.532 0.037 1 698 56 56 LYS CG C 24.553 0.069 1 699 56 56 LYS N N 124.104 0.021 1 700 57 57 ARG H H 7.736 0.004 1 701 57 57 ARG HA H 3.374 0.004 1 702 57 57 ARG HB2 H 1.693 0.024 2 703 57 57 ARG HB3 H 1.398 0.025 2 704 57 57 ARG HD2 H 2.543 0.004 2 705 57 57 ARG HD3 H 2.962 0.006 2 706 57 57 ARG HE H 6.394 0.003 1 707 57 57 ARG HG2 H -0.184 0.004 2 708 57 57 ARG HG3 H 0.876 0.011 2 709 57 57 ARG C C 179.019 0.000 1 710 57 57 ARG CA C 60.312 0.038 1 711 57 57 ARG CB C 30.634 0.038 1 712 57 57 ARG CD C 43.916 0.024 1 713 57 57 ARG CG C 28.435 0.015 1 714 57 57 ARG N N 119.689 0.017 1 715 57 57 ARG NE N 108.780 0.030 1 716 58 58 ASN H H 8.397 0.002 1 717 58 58 ASN HA H 4.562 0.009 1 718 58 58 ASN HB2 H 2.852 0.005 2 719 58 58 ASN HB3 H 2.559 0.007 2 720 58 58 ASN HD21 H 7.661 0.001 2 721 58 58 ASN HD22 H 6.945 0.001 2 722 58 58 ASN C C 177.757 0.000 1 723 58 58 ASN CA C 55.513 0.016 1 724 58 58 ASN CB C 37.077 0.047 1 725 58 58 ASN CG C 174.835 0.000 1 726 58 58 ASN N N 116.293 0.016 1 727 58 58 ASN ND2 N 110.219 0.019 1 728 59 59 ASP H H 7.946 0.004 1 729 59 59 ASP HA H 4.384 0.005 1 730 59 59 ASP HB2 H 2.833 0.005 2 731 59 59 ASP HB3 H 2.728 0.003 2 732 59 59 ASP C C 179.166 0.000 1 733 59 59 ASP CA C 58.104 0.012 1 734 59 59 ASP CB C 41.532 0.037 1 735 59 59 ASP N N 122.930 0.021 1 736 60 60 LEU H H 8.410 0.006 1 737 60 60 LEU HA H 4.136 0.006 1 738 60 60 LEU HB2 H 2.321 0.005 2 739 60 60 LEU HB3 H 1.712 0.006 2 740 60 60 LEU HD1 H 0.969 0.003 2 741 60 60 LEU HD2 H 0.979 0.007 2 742 60 60 LEU HG H 1.959 0.000 1 743 60 60 LEU C C 181.121 0.000 1 744 60 60 LEU CA C 57.918 0.000 1 745 60 60 LEU CB C 42.052 0.035 1 746 60 60 LEU CD2 C 22.494 0.056 2 747 60 60 LEU CG C 27.045 0.000 1 748 60 60 LEU N N 119.199 0.094 1 749 61 61 LYS H H 8.763 0.003 1 750 61 61 LYS HA H 3.993 0.003 1 751 61 61 LYS HB2 H 2.108 0.006 2 752 61 61 LYS HB3 H 1.869 0.006 2 753 61 61 LYS HD2 H 1.367 0.000 2 754 61 61 LYS HD3 H 1.367 0.000 2 755 61 61 LYS HE2 H 2.887 0.003 2 756 61 61 LYS HE3 H 3.127 0.000 2 757 61 61 LYS HG2 H 0.835 0.000 2 758 61 61 LYS HG3 H 0.946 0.000 2 759 61 61 LYS C C 178.388 0.000 1 760 61 61 LYS CA C 61.260 0.000 1 761 61 61 LYS CB C 31.615 0.013 1 762 61 61 LYS CE C 42.630 0.023 1 763 61 61 LYS CG C 24.686 0.000 1 764 61 61 LYS N N 119.499 0.024 1 765 62 62 LYS H H 8.606 0.003 1 766 62 62 LYS HA H 4.147 0.007 1 767 62 62 LYS HB2 H 1.917 0.003 2 768 62 62 LYS HB3 H 1.917 0.003 2 769 62 62 LYS HD2 H 1.448 0.003 2 770 62 62 LYS HD3 H 1.448 0.003 2 771 62 62 LYS HE2 H 2.374 0.000 2 772 62 62 LYS HE3 H 2.374 0.000 2 773 62 62 LYS HG2 H 1.282 0.006 2 774 62 62 LYS HG3 H 1.160 0.003 2 775 62 62 LYS C C 181.046 0.000 1 776 62 62 LYS CA C 60.176 0.017 1 777 62 62 LYS CB C 32.134 0.044 1 778 62 62 LYS CD C 29.281 0.033 1 779 62 62 LYS CE C 41.401 0.000 1 780 62 62 LYS CG C 26.056 0.005 1 781 62 62 LYS N N 121.435 0.023 1 782 63 63 LYS H H 7.888 0.008 1 783 63 63 LYS HA H 4.000 0.007 1 784 63 63 LYS HB2 H 1.940 0.012 2 785 63 63 LYS HB3 H 1.940 0.012 2 786 63 63 LYS HD2 H 1.644 0.000 2 787 63 63 LYS HD3 H 1.644 0.000 2 788 63 63 LYS HE2 H 2.956 0.000 2 789 63 63 LYS HE3 H 2.956 0.000 2 790 63 63 LYS HG2 H 1.568 0.000 2 791 63 63 LYS HG3 H 1.426 0.002 2 792 63 63 LYS C C 177.192 0.000 1 793 63 63 LYS CA C 59.186 0.015 1 794 63 63 LYS CB C 32.162 0.010 1 795 63 63 LYS CD C 28.923 0.000 1 796 63 63 LYS CE C 41.659 0.000 1 797 63 63 LYS CG C 25.568 0.000 1 798 63 63 LYS N N 121.604 0.035 1 799 64 64 ALA H H 7.514 0.004 1 800 64 64 ALA HA H 4.195 0.005 1 801 64 64 ALA HB H 1.053 0.003 2 802 64 64 ALA C C 176.529 0.000 1 803 64 64 ALA CA C 51.407 0.008 1 804 64 64 ALA CB C 19.880 0.041 1 805 64 64 ALA N N 117.839 0.018 1 806 65 65 LEU H H 7.860 0.003 1 807 65 65 LEU HA H 4.192 0.008 1 808 65 65 LEU HB2 H 2.480 0.007 2 809 65 65 LEU HB3 H 1.624 0.003 2 810 65 65 LEU HD1 H 0.899 0.000 2 811 65 65 LEU HD2 H 0.924 0.000 2 812 65 65 LEU HG H 1.481 0.000 1 813 65 65 LEU C C 175.926 0.000 1 814 65 65 LEU CA C 56.108 0.025 1 815 65 65 LEU CB C 38.491 0.025 1 816 65 65 LEU CD1 C 25.841 0.000 2 817 65 65 LEU CD2 C 22.588 0.000 2 818 65 65 LEU CG C 26.726 0.000 1 819 65 65 LEU N N 114.376 0.028 1 820 66 66 LEU H H 8.403 0.003 1 821 66 66 LEU HA H 4.707 0.005 1 822 66 66 LEU HB2 H 1.973 0.003 2 823 66 66 LEU HB3 H 1.440 0.007 2 824 66 66 LEU HD1 H 0.979 0.009 2 825 66 66 LEU HD2 H 0.820 0.000 2 826 66 66 LEU HG H 1.877 0.000 1 827 66 66 LEU C C 173.977 0.000 1 828 66 66 LEU CA C 52.770 0.023 1 829 66 66 LEU CB C 43.086 0.000 1 830 66 66 LEU CD1 C 27.278 0.060 2 831 66 66 LEU CD2 C 23.628 0.000 2 832 66 66 LEU CG C 25.695 0.000 1 833 66 66 LEU N N 117.033 0.022 1 834 67 67 PHE H H 7.324 0.002 1 835 67 67 PHE HA H 4.398 0.002 1 836 67 67 PHE HB2 H 2.749 0.003 2 837 67 67 PHE HB3 H 2.900 0.015 2 838 67 67 PHE HD1 H 7.189 0.001 3 839 67 67 PHE HD2 H 7.189 0.001 3 840 67 67 PHE HE1 H 7.370 0.002 3 841 67 67 PHE HE2 H 7.370 0.002 3 842 67 67 PHE HZ H 7.324 0.001 1 843 67 67 PHE CA C 59.555 0.021 1 844 67 67 PHE CB C 42.124 0.010 1 845 67 67 PHE CD1 C 132.195 0.041 3 846 67 67 PHE CD2 C 132.195 0.041 3 847 67 67 PHE CE1 C 132.011 0.045 3 848 67 67 PHE CE2 C 132.011 0.045 3 849 67 67 PHE CZ C 130.422 0.000 1 850 67 67 PHE N N 124.611 0.035 1 stop_ save_