data_6167 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural studies on the Ca-binding domain of human nucleobindin (CALNUC) ; _BMRB_accession_number 6167 _BMRB_flat_file_name bmr6167.str _Entry_type original _Submission_date 2004-04-02 _Accession_date 2004-04-02 _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 'de Alba' Eva . . 2 Tjandra Nico . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 "13C chemical shifts" 433 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-25 original author . stop_ _Original_release_date 2004-06-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural studies on the Ca-binding domain of human nucleobindin (CALNUC)' _Citation_status submitted _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 'de Alba' Eva . . 2 Tjandra Nico . . stop_ _Journal_abbreviation Biochemistry _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 EF-HAND CALCIUM-BINDING NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_Nuc _Saveframe_category molecular_system _Mol_system_name Nucleobindin _Abbreviation_common Nuc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nucleobindin $Nucleobindin 'calcium ion, 1' $CA 'calcium ion, 2' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Calcium storage' DNA-binding stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nucleobindin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nucleobindin _Abbreviation_common Nuc _Molecular_mass 12403 _Mol_thiol_state 'not present' _Details 'Consists of twp EF-hands and it is bound to two calcium ions.' ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; LKEVWEELDGLDPNRFNPKT FFILHDINSDGVLDEQELEA LFTKELEKVYDPKNEEDDMR EMEEERLRMREHVMKNVDTN QDRLVTLEEFLASTQRKEF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 LYS 3 3 GLU 4 4 VAL 5 5 TRP 6 6 GLU 7 7 GLU 8 8 LEU 9 9 ASP 10 10 GLY 11 11 LEU 12 12 ASP 13 13 PRO 14 14 ASN 15 15 ARG 16 16 PHE 17 17 ASN 18 18 PRO 19 19 LYS 20 20 THR 21 21 PHE 22 22 PHE 23 23 ILE 24 24 LEU 25 25 HIS 26 26 ASP 27 27 ILE 28 28 ASN 29 29 SER 30 30 ASP 31 31 GLY 32 32 VAL 33 33 LEU 34 34 ASP 35 35 GLU 36 36 GLN 37 37 GLU 38 38 LEU 39 39 GLU 40 40 ALA 41 41 LEU 42 42 PHE 43 43 THR 44 44 LYS 45 45 GLU 46 46 LEU 47 47 GLU 48 48 LYS 49 49 VAL 50 50 TYR 51 51 ASP 52 52 PRO 53 53 LYS 54 54 ASN 55 55 GLU 56 56 GLU 57 57 ASP 58 58 ASP 59 59 MET 60 60 ARG 61 61 GLU 62 62 MET 63 63 GLU 64 64 GLU 65 65 GLU 66 66 ARG 67 67 LEU 68 68 ARG 69 69 MET 70 70 ARG 71 71 GLU 72 72 HIS 73 73 VAL 74 74 MET 75 75 LYS 76 76 ASN 77 77 VAL 78 78 ASP 79 79 THR 80 80 ASN 81 81 GLN 82 82 ASP 83 83 ARG 84 84 LEU 85 85 VAL 86 86 THR 87 87 LEU 88 88 GLU 89 89 GLU 90 90 PHE 91 91 LEU 92 92 ALA 93 93 SER 94 94 THR 95 95 GLN 96 96 ARG 97 97 LYS 98 98 GLU 99 99 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1SNL "Nmr Solution Structure Of The Calcium-Binding Domain Of Nucleobindin (Calnuc)" 100.00 103 100.00 100.00 1.44e-62 DBJ BAB23644 "unnamed protein product [Mus musculus]" 100.00 459 100.00 100.00 1.88e-60 DBJ BAB25383 "unnamed protein product [Mus musculus]" 100.00 459 100.00 100.00 2.09e-60 DBJ BAC32214 "unnamed protein product [Mus musculus]" 100.00 459 100.00 100.00 1.80e-60 DBJ BAD96525 "nucleobindin 1 variant [Homo sapiens]" 100.00 461 100.00 100.00 4.74e-60 DBJ BAE24451 "unnamed protein product [Mus musculus]" 100.00 459 100.00 100.00 1.88e-60 EMBL CAA85285 "Calcium binding protein [Rattus norvegicus]" 100.00 459 100.00 100.00 1.82e-60 EMBL CAH89813 "hypothetical protein [Pongo abelii]" 100.00 464 100.00 100.00 3.20e-60 EMBL CAH93225 "hypothetical protein [Pongo abelii]" 100.00 463 98.99 98.99 2.56e-59 GB AAA36383 "nucleobindin [Homo sapiens]" 100.00 460 97.98 98.99 2.67e-58 GB AAA39842 "nucleobindin [Mus musculus]" 100.00 455 100.00 100.00 1.67e-60 GB AAB60431 "nucleobindin [Homo sapiens]" 100.00 461 100.00 100.00 5.22e-60 GB AAH02356 "Nucleobindin 1 [Homo sapiens]" 100.00 461 100.00 100.00 4.09e-60 GB AAH72554 "Nucb1 protein [Mus musculus]" 100.00 459 100.00 100.00 1.88e-60 REF NP_001068667 "nucleobindin-1 precursor [Bos taurus]" 100.00 474 98.99 100.00 1.30e-59 REF NP_001126897 "nucleobindin-1 precursor [Pongo abelii]" 100.00 463 98.99 98.99 2.56e-59 REF NP_001128752 "DKFZP459P137 protein precursor [Pongo abelii]" 100.00 464 100.00 100.00 3.20e-60 REF NP_001157134 "nucleobindin-1 isoform 1 precursor [Mus musculus]" 100.00 459 100.00 100.00 1.88e-60 REF NP_001231417 "nucleobindin-1 precursor [Sus scrofa]" 100.00 457 98.99 100.00 1.17e-59 SP Q02818 "RecName: Full=Nucleobindin-1; AltName: Full=CALNUC; Flags: Precursor [Homo sapiens]" 100.00 461 100.00 100.00 4.09e-60 SP Q02819 "RecName: Full=Nucleobindin-1; AltName: Full=CALNUC; Flags: Precursor [Mus musculus]" 100.00 459 100.00 100.00 1.88e-60 SP Q0P569 "RecName: Full=Nucleobindin-1; Flags: Precursor [Bos taurus]" 100.00 474 98.99 100.00 1.30e-59 SP Q5R4U1 "RecName: Full=Nucleobindin-1; Flags: Precursor [Pongo abelii]" 100.00 463 98.99 98.99 2.56e-59 SP Q63083 "RecName: Full=Nucleobindin-1; AltName: Full=Bone 63 kDa calcium-binding protein; AltName: Full=CALNUC; Flags: Precursor [Rattus" 100.00 459 100.00 100.00 1.82e-60 TPG DAA19548 "TPA: nucleobindin-1 precursor [Bos taurus]" 100.00 474 98.99 100.00 1.30e-59 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nucleobindin 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 $Nucleobindin 'recombinant technology' . . . . . 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 $Nucleobindin 1 mM [U-15N] CaCl2 5 mM . NaN3 0.1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nucleobindin 1 mM '[U-15N; U-13C]' CaCl2 5 mM . NaN3 0.1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nucleobindin 1 mM '[U-15N; U-13C]' CaCl2 5 mM . NaN3 0.1 mM . D2O 100 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nucleobindin 0.7 mM '[U-15N; U-13C]' CaCl2 5 mM . NaN3 0.1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Saveframe_category software _Name UXNMR _Version 2.5 loop_ _Task collection stop_ _Details Bruker save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.5 loop_ _Task 'data analysis' stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.2.8 loop_ _Task 'data analysis' stop_ _Details 'Garrett, D.' save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.9.3 loop_ _Task refinement stop_ _Details 'Schwieters, kuszewski, Tjandra, Clore' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_3D-15N_separated-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-15N separated-NOESY' _Sample_label . save_ save_4D-15N_3 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-15N _Sample_label . save_ save_13C_separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C separated NOESY' _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HCCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_CCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_4D-13C,13C_separated_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D-13C,13C separated NOESY' _Sample_label . save_ save_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCACONH _Sample_label . save_ save_13C-HSQC_JMOD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC JMOD' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 pH temperature 300 0.1 K 'ionic strength' 10 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Nucleobindin _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 LEU CA C 55.9760 . 1 2 . 1 LEU C C 177.7340 . 1 3 . 1 LEU CB C 41.5330 . 1 4 . 2 LYS H H 8.0000 . 1 5 . 2 LYS N N 119.4630 . 1 6 . 2 LYS CA C 57.55 . 1 7 . 2 LYS HA H 4.076 . 1 8 . 2 LYS CB C 33.10 . 1 9 . 2 LYS CG C 24.84 . 1 10 . 2 LYS CD C 29.74 . 1 11 . 2 LYS CE C 41.79 . 1 12 . 2 LYS HB2 H 1.749 . 1 13 . 2 LYS HG2 H 1.319 . 1 14 . 2 LYS HD2 H 1.745 . 1 15 . 2 LYS HE2 H 2.927 . 1 16 . 4 VAL CA C 63.9380 . 1 17 . 4 VAL HA H 3.761 . 1 18 . 4 VAL CB C 32.0190 . 1 19 . 4 VAL HB H 1.827 . 1 20 . 4 VAL CG1 C 21.38 . 2 21 . 4 VAL HG1 H 0.684 . 2 22 . 4 VAL CG2 C 21.296 . 2 23 . 4 VAL HG2 H 0.635 . 2 24 . 5 TRP H H 7.7530 . 1 25 . 5 TRP N N 119.3700 . 1 26 . 5 TRP CA C 58.22 . 1 27 . 5 TRP HA H 4.466 . 1 28 . 5 TRP CB C 29.659 . 1 29 . 5 TRP CD1 C 126.8 . 1 30 . 5 TRP HD1 H 7.128 . 1 31 . 5 TRP NE1 N 128.119 . 1 32 . 5 TRP HE1 H 10.046 . 1 33 . 5 TRP CE3 C 122.07 . 1 34 . 5 TRP HE3 H 7.80 . 1 35 . 5 TRP CZ2 C 114.064 . 1 36 . 5 TRP HZ2 H 7.299 . 1 37 . 5 TRP HB2 H 3.784 . 1 38 . 7 GLU H H 7.9030 . 1 39 . 7 GLU CA C 56.8930 . 1 40 . 7 GLU HA H 4.202 . 1 41 . 7 GLU CB C 29.7670 . 1 42 . 7 GLU HB3 H 1.881 . 2 43 . 7 GLU CG C 36.10 . 1 44 . 7 GLU HB2 H 2.014 . 2 45 . 7 GLU HG2 H 2.161 . 1 46 . 8 LEU H H 7.9150 . 1 47 . 8 LEU N N 120.7610 . 1 48 . 8 LEU CA C 55.599 . 1 49 . 8 LEU HA H 4.236 . 1 50 . 8 LEU C C 177.2190 . 1 51 . 8 LEU CB C 42.31 . 1 52 . 8 LEU HB3 H 1.494 . 2 53 . 8 LEU CG C 26.72 . 1 54 . 8 LEU CD1 C 25.20 . 2 55 . 8 LEU HD1 H 0.746 . 1 56 . 8 LEU CD2 C 23.40 . 2 57 . 8 LEU HD2 H 0.746 . 1 58 . 8 LEU HG H 1.645 . 1 59 . 8 LEU HB2 H 1.628 . 2 60 . 9 ASP H H 8.2140 . 1 61 . 9 ASP N N 119.2700 . 1 62 . 9 ASP CA C 54.7400 . 1 63 . 9 ASP HA H 4.569 . 1 64 . 9 ASP C C 176.8290 . 1 65 . 9 ASP CB C 41.2800 . 1 66 . 9 ASP HB2 H 2.690 . 1 67 . 10 GLY H H 8.1470 . 1 68 . 10 GLY N N 107.605 . 1 69 . 10 GLY CA C 45.5800 . 1 70 . 10 GLY C C 174.1950 . 1 71 . 10 GLY HA2 H 3.878 . 1 72 . 11 LEU H H 7.9580 . 1 73 . 11 LEU N N 119.9830 . 1 74 . 11 LEU CA C 54.909 . 1 75 . 11 LEU HA H 4.331 . 1 76 . 11 LEU C C 176.8410 . 1 77 . 11 LEU CB C 42.341 . 1 78 . 11 LEU CG C 27.089 . 1 79 . 11 LEU CD1 C 25.32 . 2 80 . 11 LEU HD1 H 0.869 . 2 81 . 11 LEU CD2 C 23.34 . 2 82 . 11 LEU HD2 H 0.789 . 2 83 . 11 LEU HG H 1.506 . 1 84 . 11 LEU HB2 H 1.55 . 1 85 . 12 ASP H H 8.1890 . 1 86 . 12 ASP N N 121.3760 . 1 87 . 12 ASP CA C 51.6500 . 1 88 . 12 ASP HA H 4.92 . 1 89 . 12 ASP CB C 41.91 . 1 90 . 12 ASP HB3 H 2.640 . 2 91 . 12 ASP HB2 H 2.826 . 2 92 . 13 PRO CA C 64.221 . 1 93 . 13 PRO HA H 4.518 . 1 94 . 13 PRO C C 177.4450 . 1 95 . 13 PRO CB C 32.26 . 1 96 . 13 PRO HB3 H 2.013 . 2 97 . 13 PRO CG C 27.16 . 1 98 . 13 PRO CD C 51.18 . 1 99 . 13 PRO HB2 H 2.34 . 2 100 . 13 PRO HG2 H 2.028 . 1 101 . 13 PRO HD2 H 3.933 . 1 102 . 14 ASN H H 8.5420 . 1 103 . 14 ASN N N 115.7010 . 1 104 . 14 ASN CA C 54.18 . 1 105 . 14 ASN HA H 4.700 . 1 106 . 14 ASN C C 175.5410 . 1 107 . 14 ASN CB C 38.74 . 1 108 . 14 ASN ND2 N 114.41 . 1 109 . 14 ASN HD21 H 7.873 . 2 110 . 14 ASN HD22 H 6.976 . 2 111 . 14 ASN HB2 H 2.846 . 1 112 . 15 ARG H H 7.7540 . 1 113 . 15 ARG N N 118.8700 . 1 114 . 15 ARG CA C 56.3570 . 1 115 . 15 ARG HA H 4.304 . 1 116 . 15 ARG CB C 31.3560 . 1 117 . 15 ARG CG C 27.105 . 1 118 . 15 ARG CD C 43.232 . 1 119 . 15 ARG HB2 H 1.753 . 1 120 . 15 ARG HG2 H 1.497 . 1 121 . 15 ARG HD3 H 3.214 . 1 122 . 16 PHE H H 7.77 . 1 123 . 16 PHE CA C 57.7980 . 1 124 . 16 PHE CB C 40.3260 . 1 125 . 17 ASN H H 8.1658 . 1 126 . 17 ASN N N 123.5323 . 1 127 . 17 ASN CA C 50.37 . 1 128 . 17 ASN HA H 5.04 . 1 129 . 17 ASN CB C 39.463 . 1 130 . 17 ASN HB3 H 2.791 . 2 131 . 17 ASN ND2 N 113.06 . 1 132 . 17 ASN HD21 H 7.718 . 2 133 . 17 ASN HD22 H 6.991 . 2 134 . 17 ASN HB2 H 3.069 . 2 135 . 18 PRO CA C 65.376 . 1 136 . 18 PRO HA H 4.210 . 1 137 . 18 PRO C C 177.6470 . 1 138 . 18 PRO CB C 32.73 . 1 139 . 18 PRO HB3 H 1.981 . 2 140 . 18 PRO CG C 27.44 . 1 141 . 18 PRO CD C 51.05 . 1 142 . 18 PRO HB2 H 2.302 . 2 143 . 18 PRO HG2 H 2.020 . 1 144 . 18 PRO HD2 H 3.876 . 1 145 . 19 LYS H H 7.9770 . 1 146 . 19 LYS N N 116.8150 . 1 147 . 19 LYS CA C 60.4090 . 1 148 . 19 LYS HA H 4.084 . 1 149 . 19 LYS C C 177.8990 . 1 150 . 19 LYS CB C 32.3620 . 1 151 . 19 LYS HB3 H 1.912 . 2 152 . 19 LYS CG C 25.99 . 1 153 . 19 LYS CD C 29.45 . 1 154 . 19 LYS CE C 42.002 . 1 155 . 19 LYS HB2 H 1.996 . 2 156 . 19 LYS HG2 H 1.501 . 1 157 . 19 LYS HD2 H 1.761 . 1 158 . 19 LYS HE2 H 2.971 . 1 159 . 20 THR H H 7.5520 . 1 160 . 20 THR N N 113.2420 . 1 161 . 20 THR CA C 65.9950 . 1 162 . 20 THR HA H 3.92 . 1 163 . 20 THR C C 176.1250 . 1 164 . 20 THR CB C 68.3960 . 1 165 . 20 THR HB H 4.254 . 1 166 . 20 THR CG2 C 22.44 . 1 167 . 20 THR HG2 H 1.280 . 1 168 . 21 PHE H H 8.0090 . 1 169 . 21 PHE N N 121.9110 . 1 170 . 21 PHE CA C 61.8510 . 1 171 . 21 PHE HA H 4.113 . 1 172 . 21 PHE CB C 40.0930 . 1 173 . 21 PHE CD1 C 132.21 . 1 174 . 21 PHE HD1 H 7.191 . 1 175 . 21 PHE CD2 C 132.21 . 1 176 . 21 PHE HD2 H 7.191 . 1 177 . 21 PHE CE1 C 131.276 . 1 178 . 21 PHE HE1 H 7.116 . 1 179 . 21 PHE CE2 C 131.276 . 1 180 . 21 PHE HE2 H 7.116 . 1 181 . 21 PHE CZ C 130.22 . 1 182 . 21 PHE HZ H 7.014 . 1 183 . 21 PHE HB2 H 3.195 . 1 184 . 22 PHE CA C 62.5860 . 1 185 . 22 PHE HA H 3.3668 . 1 186 . 22 PHE C C 176.7230 . 1 187 . 22 PHE CB C 39.6170 . 1 188 . 22 PHE HB3 H 2.798 . 2 189 . 22 PHE CD1 C 131.6 . 1 190 . 22 PHE HD1 H 6.687 . 1 191 . 22 PHE CD2 C 131.6 . 1 192 . 22 PHE HD2 H 6.687 . 1 193 . 22 PHE CE1 C 130.91 . 1 194 . 22 PHE HE1 H 6.939 . 1 195 . 22 PHE CE2 C 130.91 . 1 196 . 22 PHE HE2 H 6.939 . 1 197 . 22 PHE CZ C 130.13 . 1 198 . 22 PHE HZ H 7.204 . 1 199 . 22 PHE HB2 H 3.363 . 2 200 . 23 ILE H H 8.1150 . 1 201 . 23 ILE N N 116.6680 . 1 202 . 23 ILE CA C 64.8400 . 1 203 . 23 ILE HA H 3.780 . 1 204 . 23 ILE C C 178.8740 . 1 205 . 23 ILE CB C 38.5190 . 1 206 . 23 ILE HB H 1.944 . 1 207 . 23 ILE CG2 C 16.91 . 1 208 . 23 ILE HG2 H 0.993 . 1 209 . 23 ILE CG1 C 29.25 . 1 210 . 23 ILE HG13 H 1.414 . 2 211 . 23 ILE CD1 C 13.75 . 1 212 . 23 ILE HD1 H 0.927 . 1 213 . 23 ILE HG12 H 1.947 . 2 214 . 24 LEU H H 7.7070 . 1 215 . 24 LEU N N 118.2200 . 1 216 . 24 LEU CA C 56.75 . 1 217 . 24 LEU HA H 3.848 . 1 218 . 24 LEU C C 177.9870 . 1 219 . 24 LEU CB C 41.784 . 1 220 . 24 LEU HB3 H 1.151 . 2 221 . 24 LEU CG C 26.38 . 1 222 . 24 LEU CD1 C 24.344 . 2 223 . 24 LEU HD1 H 0.735 . 2 224 . 24 LEU CD2 C 24.096 . 2 225 . 24 LEU HD2 H 0.666 . 2 226 . 24 LEU HG H 1.206 . 1 227 . 24 LEU HB2 H 1.436 . 2 228 . 25 HIS H H 6.8640 . 1 229 . 25 HIS N N 113.1480 . 1 230 . 25 HIS CA C 57.7670 . 1 231 . 25 HIS HA H 4.214 . 1 232 . 25 HIS C C 173.7770 . 1 233 . 25 HIS CB C 29.9040 . 1 234 . 25 HIS CD2 C 119.816 . 1 235 . 25 HIS HD2 H 7.095 . 1 236 . 25 HIS HB2 H 2.072 . 1 237 . 26 ASP H H 7.3660 . 1 238 . 26 ASP N N 122.2690 . 1 239 . 26 ASP CA C 52.1360 . 1 240 . 26 ASP HA H 4.392 . 1 241 . 26 ASP C C 177.4550 . 1 242 . 26 ASP CB C 38.1 . 1 243 . 26 ASP HB3 H 1.879 . 2 244 . 26 ASP HB2 H 2.794 . 2 245 . 27 ILE H H 7.2070 . 1 246 . 27 ILE N N 122.8570 . 1 247 . 27 ILE CA C 63.78 . 1 248 . 27 ILE HA H 3.68 . 1 249 . 27 ILE C C 177.4630 . 1 250 . 27 ILE CB C 37.2740 . 1 251 . 27 ILE HB H 1.987 . 1 252 . 27 ILE CG2 C 17.39 . 1 253 . 27 ILE HG2 H 0.933 . 1 254 . 27 ILE CG1 C 27.808 . 1 255 . 27 ILE HG13 H 1.381 . 2 256 . 27 ILE CD1 C 11.67 . 1 257 . 27 ILE HD1 H 0.862 . 1 258 . 27 ILE HG12 H 1.57 . 2 259 . 28 ASN H H 7.8150 . 1 260 . 28 ASN N N 114.3420 . 1 261 . 28 ASN CA C 51.5140 . 1 262 . 28 ASN HA H 4.784 . 1 263 . 28 ASN C C 174.8020 . 1 264 . 28 ASN CB C 37.1580 . 1 265 . 28 ASN HB3 H 2.766 . 2 266 . 28 ASN ND2 N 112.36 . 1 267 . 28 ASN HD21 H 7.783 . 2 268 . 28 ASN HD22 H 6.709 . 2 269 . 28 ASN HB2 H 3.287 . 2 270 . 29 SER H H 7.8160 . 1 271 . 29 SER N N 111.9930 . 1 272 . 29 SER CA C 58.9840 . 1 273 . 29 SER HA H 4.020 . 1 274 . 29 SER C C 174.0370 . 1 275 . 29 SER CB C 61.7130 . 1 276 . 29 SER HB3 H 3.850 . 2 277 . 29 SER HB2 H 4.094 . 2 278 . 30 ASP H H 8.2240 . 1 279 . 30 ASP N N 118.1340 . 1 280 . 30 ASP CA C 52.6870 . 1 281 . 30 ASP HA H 4.710 . 1 282 . 30 ASP C C 178.0890 . 1 283 . 30 ASP CB C 40.6 . 1 284 . 30 ASP HB3 H 2.402 . 2 285 . 30 ASP HB2 H 3.096 . 2 286 . 31 GLY H H 10.5890 . 1 287 . 31 GLY N N 112.5070 . 1 288 . 31 GLY CA C 45.5650 . 1 289 . 31 GLY HA3 H 3.694 . 2 290 . 31 GLY C C 173.7380 . 1 291 . 31 GLY HA2 H 4.374 . 2 292 . 32 VAL H H 7.9320 . 1 293 . 32 VAL N N 114.1340 . 1 294 . 32 VAL CA C 58.93 . 1 295 . 32 VAL HA H 5.240 . 1 296 . 32 VAL C C 174.5720 . 1 297 . 32 VAL CB C 36.28 . 1 298 . 32 VAL HB H 1.852 . 1 299 . 32 VAL CG1 C 22.775 . 2 300 . 32 VAL HG1 H 0.882 . 2 301 . 32 VAL CG2 C 20.307 . 2 302 . 32 VAL HG2 H 0.845 . 2 303 . 33 LEU H H 9.4830 . 1 304 . 33 LEU N N 124.9480 . 1 305 . 33 LEU CA C 52.698 . 1 306 . 33 LEU HA H 5.382 . 1 307 . 33 LEU C C 176.0850 . 1 308 . 33 LEU CB C 42.0650 . 1 309 . 33 LEU HB3 H 0.928 . 2 310 . 33 LEU CG C 25.54 . 1 311 . 33 LEU CD1 C 25.33 . 2 312 . 33 LEU HD1 H 0.244 . 2 313 . 33 LEU CD2 C 22.19 . 2 314 . 33 LEU HD2 H 0.060 . 2 315 . 33 LEU HG H 1.057 . 1 316 . 33 LEU HB2 H 1.818 . 2 317 . 34 ASP H H 8.6190 . 1 318 . 34 ASP N N 123.5900 . 1 319 . 34 ASP CA C 51.48 . 1 320 . 34 ASP HA H 4.959 . 1 321 . 34 ASP C C 175.8680 . 1 322 . 34 ASP CB C 41.88 . 1 323 . 34 ASP HB3 H 2.502 . 2 324 . 34 ASP HB2 H 3.339 . 2 325 . 35 GLU H H 8.6510 . 1 326 . 35 GLU N N 115.5820 . 1 327 . 35 GLU CA C 60.9100 . 1 328 . 35 GLU HA H 3.952 . 1 329 . 35 GLU C C 178.7580 . 1 330 . 35 GLU CB C 30.2700 . 1 331 . 35 GLU HB3 H 2.148 . 2 332 . 35 GLU CG C 37.23 . 1 333 . 35 GLU HG3 H 2.329 . 2 334 . 35 GLU HB2 H 2.199 . 2 335 . 35 GLU HG2 H 2.543 . 2 336 . 36 GLN H H 8.0310 . 1 337 . 36 GLN N N 117.9620 . 1 338 . 36 GLN CA C 59.25 . 1 339 . 36 GLN HA H 4.133 . 1 340 . 36 GLN C C 179.9140 . 1 341 . 36 GLN CB C 28.1100 . 1 342 . 36 GLN HB3 H 2.171 . 2 343 . 36 GLN CG C 34.44 . 1 344 . 36 GLN NE2 N 112.20 . 1 345 . 36 GLN HE21 H 7.601 . 2 346 . 36 GLN HE22 H 6.813 . 2 347 . 36 GLN HB2 H 2.26 . 2 348 . 36 GLN HG2 H 2.428 . 1 349 . 37 GLU H H 8.6930 . 1 350 . 37 GLU N N 122.6510 . 1 351 . 37 GLU CA C 58.6700 . 1 352 . 37 GLU HA H 4.082 . 1 353 . 37 GLU C C 180.9700 . 1 354 . 37 GLU CB C 29.8280 . 1 355 . 37 GLU HB3 H 1.953 . 2 356 . 37 GLU CG C 36.792 . 1 357 . 37 GLU HG3 H 2.22 . 2 358 . 37 GLU HB2 H 2.38 . 2 359 . 37 GLU HG2 H 2.849 . 2 360 . 38 LEU H H 8.9080 . 1 361 . 38 LEU N N 121.1250 . 1 362 . 38 LEU CA C 57.57 . 1 363 . 38 LEU HA H 3.674 . 1 364 . 38 LEU C C 176.9350 . 1 365 . 38 LEU CB C 41.7 . 1 366 . 38 LEU HB3 H 1.185 . 2 367 . 38 LEU CG C 27.02 . 1 368 . 38 LEU CD1 C 23.876 . 2 369 . 38 LEU HD1 H 0.834 . 2 370 . 38 LEU CD2 C 25.925 . 2 371 . 38 LEU HD2 H 0.830 . 2 372 . 38 LEU HG H 1.539 . 1 373 . 38 LEU HB2 H 1.857 . 2 374 . 39 GLU H H 7.8270 . 1 375 . 39 GLU N N 116.2290 . 1 376 . 39 GLU CA C 59.22 . 1 377 . 39 GLU HA H 3.921 . 1 378 . 39 GLU C C 179.6310 . 1 379 . 39 GLU CB C 28.9640 . 1 380 . 39 GLU CG C 36.032 . 1 381 . 39 GLU HB2 H 2.132 . 1 382 . 39 GLU HG2 H 2.507 . 1 383 . 40 ALA H H 7.5500 . 1 384 . 40 ALA N N 120.4720 . 1 385 . 40 ALA CA C 54.74 . 1 386 . 40 ALA HA H 4.208 . 1 387 . 40 ALA C C 179.7800 . 1 388 . 40 ALA CB C 18.135 . 1 389 . 40 ALA HB H 1.538 . 1 390 . 41 LEU H H 7.5610 . 1 391 . 41 LEU N N 122.0020 . 1 392 . 41 LEU CA C 59.09 . 1 393 . 41 LEU HA H 3.911 . 1 394 . 41 LEU C C 178.8350 . 1 395 . 41 LEU CB C 41.619 . 1 396 . 41 LEU HB3 H 1.384 . 2 397 . 41 LEU CG C 26.94 . 1 398 . 41 LEU CD1 C 24.878 . 2 399 . 41 LEU HD1 H 0.734 . 2 400 . 41 LEU CD2 C 26.003 . 2 401 . 41 LEU HD2 H 0.437 . 2 402 . 41 LEU HG H 1.125 . 1 403 . 41 LEU HB2 H 1.824 . 2 404 . 42 PHE H H 8.5180 . 1 405 . 42 PHE N N 118.0200 . 1 406 . 42 PHE CA C 58.62 . 1 407 . 42 PHE HA H 4.518 . 1 408 . 42 PHE C C 178.2740 . 1 409 . 42 PHE CB C 37.2490 . 1 410 . 42 PHE CD1 C 131.5 . 1 411 . 42 PHE HD1 H 7.264 . 1 412 . 42 PHE CD2 C 131.5 . 1 413 . 42 PHE HD2 H 7.264 . 1 414 . 42 PHE CE1 C 130.62 . 1 415 . 42 PHE HE1 H 7.228 . 1 416 . 42 PHE CE2 C 130.62 . 1 417 . 42 PHE HE2 H 7.228 . 1 418 . 42 PHE CZ C 128.55 . 1 419 . 42 PHE HZ H 7.091 . 1 420 . 42 PHE HB2 H 3.366 . 1 421 . 43 THR H H 8.3710 . 1 422 . 43 THR N N 115.0950 . 1 423 . 43 THR CA C 67.1960 . 1 424 . 43 THR HA H 3.931 . 1 425 . 43 THR C C 175.4070 . 1 426 . 43 THR CB C 69.0890 . 1 427 . 43 THR HB H 4.396 . 1 428 . 43 THR CG2 C 22.341 . 1 429 . 43 THR HG2 H 1.267 . 1 430 . 44 LYS H H 7.9810 . 1 431 . 44 LYS N N 120.0940 . 1 432 . 44 LYS CA C 59.1780 . 1 433 . 44 LYS HA H 4.138 . 1 434 . 44 LYS C C 179.6370 . 1 435 . 44 LYS CB C 32.4670 . 1 436 . 44 LYS CG C 25.374 . 1 437 . 44 LYS CD C 29.067 . 1 438 . 44 LYS CE C 41.99 . 1 439 . 44 LYS HB2 H 2.051 . 1 440 . 44 LYS HG2 H 1.659 . 1 441 . 44 LYS HD2 H 1.793 . 1 442 . 44 LYS HE2 H 2.992 . 1 443 . 45 GLU H H 8.2930 . 1 444 . 45 GLU N N 117.3090 . 1 445 . 45 GLU CA C 58.6380 . 1 446 . 45 GLU HA H 4.262 . 1 447 . 45 GLU C C 179.5040 . 1 448 . 45 GLU CB C 29.6650 . 1 449 . 45 GLU CG C 36.491 . 1 450 . 45 GLU HG3 H 2.364 . 2 451 . 45 GLU HB2 H 2.178 . 1 452 . 45 GLU HG2 H 2.527 . 2 453 . 46 LEU H H 8.7010 . 1 454 . 46 LEU N N 119.8120 . 1 455 . 46 LEU CA C 57.6990 . 1 456 . 46 LEU HA H 4.291 . 1 457 . 46 LEU C C 179.5120 . 1 458 . 46 LEU CB C 42.1330 . 1 459 . 46 LEU HB3 H 1.574 . 2 460 . 46 LEU CG C 27.24 . 1 461 . 46 LEU CD1 C 23.99 . 2 462 . 46 LEU HD1 H 1.037 . 2 463 . 46 LEU CD2 C 25.81 . 2 464 . 46 LEU HD2 H 0.875 . 2 465 . 46 LEU HG H 1.977 . 1 466 . 46 LEU HB2 H 2.155 . 2 467 . 47 GLU H H 8.3520 . 1 468 . 47 GLU N N 118.3330 . 1 469 . 47 GLU CA C 58.270 . 1 470 . 47 GLU HA H 4.367 . 1 471 . 47 GLU C C 177.5020 . 1 472 . 47 GLU CB C 29.4110 . 1 473 . 47 GLU CG C 37.201 . 1 474 . 47 GLU HG3 H 2.310 . 2 475 . 47 GLU HB2 H 2.156 . 1 476 . 47 GLU HG2 H 2.647 . 2 477 . 48 LYS H H 7.3960 . 1 478 . 48 LYS N N 116.4800 . 1 479 . 48 LYS CA C 58.16 . 1 480 . 48 LYS HA H 4.260 . 1 481 . 48 LYS C C 177.4060 . 1 482 . 48 LYS CB C 33.2820 . 1 483 . 48 LYS HB3 H 1.97 . 2 484 . 48 LYS CG C 25.67 . 1 485 . 48 LYS HG3 H 1.516 . 2 486 . 48 LYS CD C 29.67 . 1 487 . 48 LYS CE C 42.08 . 1 488 . 48 LYS HB2 H 1.99 . 2 489 . 48 LYS HG2 H 1.783 . 2 490 . 48 LYS HD2 H 1.750 . 1 491 . 48 LYS HE2 H 2.999 . 1 492 . 49 VAL H H 7.4420 . 1 493 . 49 VAL N N 114.7650 . 1 494 . 49 VAL CA C 62.684 . 1 495 . 49 VAL HA H 4.063 . 1 496 . 49 VAL C C 175.3330 . 1 497 . 49 VAL CB C 33.651 . 1 498 . 49 VAL HB H 1.904 . 1 499 . 49 VAL CG1 C 20.98 . 2 500 . 49 VAL HG1 H 0.845 . 2 501 . 49 VAL CG2 C 21.23 . 2 502 . 49 VAL HG2 H 0.492 . 2 503 . 50 TYR H H 8.1360 . 1 504 . 50 TYR N N 120.4350 . 1 505 . 50 TYR CA C 58.1570 . 1 506 . 50 TYR HA H 4.577 . 1 507 . 50 TYR C C 174.5320 . 1 508 . 50 TYR CB C 40.6090 . 1 509 . 50 TYR HB3 H 2.883 . 2 510 . 50 TYR CD1 C 133.375 . 1 511 . 50 TYR HD1 H 7.221 . 1 512 . 50 TYR CD2 C 133.375 . 1 513 . 50 TYR HD2 H 7.221 . 1 514 . 50 TYR CE1 C 117.838 . 1 515 . 50 TYR HE1 H 6.741 . 1 516 . 50 TYR CE2 C 117.838 . 1 517 . 50 TYR HE2 H 6.741 . 1 518 . 50 TYR HB2 H 2.978 . 2 519 . 51 ASP H H 9.0960 . 1 520 . 51 ASP N N 121.3730 . 1 521 . 51 ASP CA C 51.41 . 1 522 . 51 ASP HA H 5.035 . 1 523 . 51 ASP CB C 41.88 . 1 524 . 51 ASP HB3 H 2.582 . 2 525 . 51 ASP HB2 H 2.911 . 2 526 . 52 PRO CA C 63.9190 . 1 527 . 52 PRO HA H 4.487 . 1 528 . 52 PRO C C 177.4080 . 1 529 . 52 PRO CB C 32.44 . 1 530 . 52 PRO HB3 H 2.075 . 2 531 . 52 PRO CG C 27.44 . 1 532 . 52 PRO CD C 50.93 . 1 533 . 52 PRO HD3 H 3.699 . 2 534 . 52 PRO HB2 H 2.296 . 2 535 . 52 PRO HG2 H 2.052 . 1 536 . 52 PRO HD2 H 3.97 . 2 537 . 53 LYS H H 8.4030 . 1 538 . 53 LYS N N 117.8060 . 1 539 . 53 LYS CA C 57.16 . 1 540 . 53 LYS HA H 4.266 . 1 541 . 53 LYS C C 176.9520 . 1 542 . 53 LYS CB C 32.25 . 1 543 . 53 LYS CG C 24.97 . 1 544 . 53 LYS CD C 28.81 . 1 545 . 53 LYS CE C 41.65 . 1 546 . 53 LYS HB2 H 1.878 . 1 547 . 53 LYS HG2 H 1.45 . 1 548 . 53 LYS HD2 H 1.73 . 1 549 . 53 LYS HE2 H 3.038 . 1 550 . 54 ASN H H 7.7770 . 1 551 . 54 ASN N N 116.3320 . 1 552 . 54 ASN CA C 53.00 . 1 553 . 54 ASN HA H 4.829 . 1 554 . 54 ASN C C 175.1370 . 1 555 . 54 ASN CB C 39.4990 . 1 556 . 54 ASN HB3 H 2.797 . 2 557 . 54 ASN ND2 N 114.55 . 1 558 . 54 ASN HD21 H 8.065 . 2 559 . 54 ASN HD22 H 6.950 . 2 560 . 54 ASN HB2 H 3.010 . 2 561 . 55 GLU H H 8.2860 . 1 562 . 55 GLU N N 120.5590 . 1 563 . 55 GLU CA C 56.73 . 1 564 . 55 GLU HA H 4.436 . 1 565 . 55 GLU C C 176.6170 . 1 566 . 55 GLU CB C 30.08 . 1 567 . 55 GLU CG C 36.30 . 1 568 . 55 GLU HB2 H 2.118 . 1 569 . 55 GLU HG2 H 2.313 . 1 570 . 56 GLU H H 8.6190 . 1 571 . 56 GLU N N 122.0130 . 1 572 . 56 GLU CA C 58.2630 . 1 573 . 56 GLU HA H 4.252 . 1 574 . 56 GLU C C 177.7490 . 1 575 . 56 GLU CB C 29.8360 . 1 576 . 56 GLU CG C 36.247 . 1 577 . 56 GLU HB2 H 2.106 . 1 578 . 56 GLU HG2 H 2.346 . 1 579 . 57 ASP H H 8.4840 . 1 580 . 57 ASP N N 119.4070 . 1 581 . 57 ASP CA C 55.67 . 1 582 . 57 ASP HA H 4.632 . 1 583 . 57 ASP C C 176.8220 . 1 584 . 57 ASP CB C 40.97 . 1 585 . 57 ASP HB2 H 2.785 . 1 586 . 58 ASP H H 8.1040 . 1 587 . 58 ASP N N 120.2110 . 1 588 . 58 ASP CA C 55.6440 . 1 589 . 58 ASP HA H 4.63 . 1 590 . 58 ASP C C 177.4360 . 1 591 . 58 ASP CB C 40.7770 . 1 592 . 58 ASP HB3 H 2.776 . 2 593 . 58 ASP HB2 H 2.915 . 2 594 . 59 MET H H 8.1820 . 1 595 . 59 MET N N 119.7640 . 1 596 . 59 MET CA C 57.9830 . 1 597 . 59 MET HA H 4.23 . 1 598 . 59 MET CB C 32.201 . 1 599 . 59 MET CG C 32.219 . 1 600 . 59 MET HG3 H 2.186 . 2 601 . 59 MET CE C 17.75 . 1 602 . 59 MET HE H 2.131 . 1 603 . 59 MET HB2 H 2.186 . 1 604 . 59 MET HG2 H 2.635 . 2 605 . 60 ARG H H 7.9870 . 1 606 . 60 ARG N N 119.4160 . 1 607 . 60 ARG CA C 59.04 . 1 608 . 60 ARG HA H 4.093 . 1 609 . 60 ARG C C 178.8610 . 1 610 . 60 ARG CB C 29.78 . 1 611 . 60 ARG CG C 27.24 . 1 612 . 60 ARG CD C 43.14 . 1 613 . 60 ARG HB2 H 1.948 . 1 614 . 60 ARG HG2 H 1.722 . 1 615 . 60 ARG HD3 H 3.266 . 1 616 . 61 GLU H H 8.1290 . 1 617 . 61 GLU N N 119.2950 . 1 618 . 61 GLU CA C 59.1640 . 1 619 . 61 GLU HA H 4.004 . 1 620 . 61 GLU C C 178.5550 . 1 621 . 61 GLU CB C 29.4260 . 1 622 . 61 GLU CG C 36.614 . 1 623 . 61 GLU HG3 H 2.320 . 2 624 . 61 GLU HB2 H 2.027 . 1 625 . 61 GLU HG2 H 2.406 . 2 626 . 62 MET H H 7.9860 . 1 627 . 62 MET N N 119.0490 . 1 628 . 62 MET CA C 59.09 . 1 629 . 62 MET HA H 3.483 . 1 630 . 62 MET C C 177.7220 . 1 631 . 62 MET CB C 32.5940 . 1 632 . 62 MET HB3 H 1.66 . 2 633 . 62 MET CG C 32.557 . 1 634 . 62 MET HG3 H 2.326 . 2 635 . 62 MET CE C 17.982 . 1 636 . 62 MET HE H 1.962 . 1 637 . 62 MET HB2 H 2.018 . 2 638 . 62 MET HG2 H 2.401 . 2 639 . 63 GLU H H 7.8090 . 1 640 . 63 GLU N N 117.8500 . 1 641 . 63 GLU CA C 58.6720 . 1 642 . 63 GLU HA H 4.117 . 1 643 . 63 GLU C C 179.4360 . 1 644 . 63 GLU CB C 28.9450 . 1 645 . 63 GLU CG C 35.80 . 1 646 . 63 GLU HB2 H 2.129 . 1 647 . 63 GLU HG2 H 2.412 . 1 648 . 64 GLU H H 7.9880 . 1 649 . 64 GLU N N 119.8680 . 1 650 . 64 GLU CA C 59.5130 . 1 651 . 64 GLU HA H 4.071 . 1 652 . 64 GLU C C 179.5030 . 1 653 . 64 GLU CB C 29.3090 . 1 654 . 64 GLU HB3 H 2.07 . 2 655 . 64 GLU CG C 36.43 . 1 656 . 64 GLU HG3 H 2.435 . 2 657 . 64 GLU HB2 H 2.165 . 2 658 . 64 GLU HG2 H 2.289 . 2 659 . 65 GLU H H 8.1620 . 1 660 . 65 GLU N N 120.4500 . 1 661 . 65 GLU CA C 58.9350 . 1 662 . 65 GLU HA H 4.189 . 1 663 . 65 GLU C C 178.6560 . 1 664 . 65 GLU CB C 28.9820 . 1 665 . 65 GLU CG C 36.072 . 1 666 . 65 GLU HB2 H 2.142 . 1 667 . 65 GLU HG2 H 2.427 . 1 668 . 66 ARG H H 8.4210 . 1 669 . 66 ARG N N 121.0210 . 1 670 . 66 ARG CA C 60.60 . 1 671 . 66 ARG HA H 3.586 . 1 672 . 66 ARG C C 178.0160 . 1 673 . 66 ARG CB C 30.62 . 1 674 . 66 ARG CG C 27.32 . 1 675 . 66 ARG HG3 H 1.446 . 2 676 . 66 ARG CD C 43.51 . 1 677 . 66 ARG HB2 H 1.975 . 1 678 . 66 ARG HG2 H 1.644 . 2 679 . 66 ARG HD3 H 3.256 . 1 680 . 67 LEU H H 7.6460 . 1 681 . 67 LEU N N 117.5070 . 1 682 . 67 LEU CA C 58.22 . 1 683 . 67 LEU HA H 3.984 . 1 684 . 67 LEU C C 179.4590 . 1 685 . 67 LEU CB C 41.429 . 1 686 . 67 LEU CG C 27.195 . 1 687 . 67 LEU CD1 C 24.938 . 2 688 . 67 LEU HD1 H 0.963 . 2 689 . 67 LEU CD2 C 23.939 . 2 690 . 67 LEU HD2 H 0.925 . 2 691 . 67 LEU HG H 1.807 . 1 692 . 67 LEU HB2 H 1.750 . 1 693 . 68 ARG H H 7.7330 . 1 694 . 68 ARG N N 118.9620 . 1 695 . 68 ARG CA C 59.5590 . 1 696 . 68 ARG HA H 4.042 . 1 697 . 68 ARG C C 180.0190 . 1 698 . 68 ARG CB C 30.3690 . 1 699 . 68 ARG HB3 H 1.864 . 2 700 . 68 ARG CG C 28.104 . 1 701 . 68 ARG HG3 H 1.588 . 2 702 . 68 ARG CD C 43.235 . 1 703 . 68 ARG HB2 H 1.992 . 2 704 . 68 ARG HG2 H 1.783 . 2 705 . 68 ARG HD2 H 3.203 . 1 706 . 69 MET H H 8.3200 . 1 707 . 69 MET N N 120.5200 . 1 708 . 69 MET CA C 59.75 . 1 709 . 69 MET HA H 3.89 . 1 710 . 69 MET C C 177.2120 . 1 711 . 69 MET CB C 32.0680 . 1 712 . 69 MET HB3 H 1.257 . 2 713 . 69 MET CG C 32.20 . 1 714 . 69 MET CE C 17.259 . 1 715 . 69 MET HE H 2.029 . 1 716 . 69 MET HB2 H 1.527 . 2 717 . 69 MET HG2 H 2.651 . 1 718 . 70 ARG H H 8.0720 . 1 719 . 70 ARG N N 119.3120 . 1 720 . 70 ARG CA C 60.28 . 1 721 . 70 ARG HA H 3.854 . 1 722 . 70 ARG C C 178.7670 . 1 723 . 70 ARG CB C 30.79 . 1 724 . 70 ARG CG C 27.63 . 1 725 . 70 ARG CD C 44.07 . 1 726 . 70 ARG HD3 H 3.163 . 2 727 . 70 ARG HB2 H 1.939 . 1 728 . 70 ARG HG2 H 1.791 . 1 729 . 70 ARG HD2 H 3.316 . 2 730 . 71 GLU H H 8.2780 . 1 731 . 71 GLU N N 118.0560 . 1 732 . 71 GLU CA C 59.4620 . 1 733 . 71 GLU HA H 4.024 . 1 734 . 71 GLU C C 178.3120 . 1 735 . 71 GLU CB C 29.3980 . 1 736 . 71 GLU CG C 36.52 . 1 737 . 71 GLU HG3 H 2.247 . 2 738 . 71 GLU HB2 H 2.110 . 1 739 . 71 GLU HG2 H 2.385 . 2 740 . 72 HIS H H 8.0830 . 1 741 . 72 HIS N N 118.3720 . 1 742 . 72 HIS CA C 59.79 . 1 743 . 72 HIS HA H 4.295 . 1 744 . 72 HIS C C 178.5560 . 1 745 . 72 HIS CB C 30.82 . 1 746 . 72 HIS CD2 C 119.816 . 1 747 . 72 HIS HD2 H 7.095 . 1 748 . 72 HIS HB2 H 3.289 . 1 749 . 73 VAL H H 8.2080 . 1 750 . 73 VAL N N 118.2260 . 1 751 . 73 VAL CA C 66.44 . 1 752 . 73 VAL HA H 3.499 . 1 753 . 73 VAL C C 178.0790 . 1 754 . 73 VAL CB C 31.59 . 1 755 . 73 VAL HB H 2.415 . 1 756 . 73 VAL CG1 C 24.37 . 2 757 . 73 VAL HG1 H 1.330 . 2 758 . 73 VAL CG2 C 22.49 . 2 759 . 73 VAL HG2 H 1.104 . 2 760 . 74 MET H H 8.4380 . 1 761 . 74 MET N N 117.1610 . 1 762 . 74 MET CA C 57.65 . 1 763 . 74 MET HA H 4.414 . 1 764 . 74 MET C C 177.7960 . 1 765 . 74 MET CB C 31.62 . 1 766 . 74 MET CG C 32.90 . 1 767 . 74 MET CE C 17.478 . 1 768 . 74 MET HE H 2.064 . 1 769 . 74 MET HB2 H 2.216 . 1 770 . 74 MET HG2 H 2.833 . 1 771 . 75 LYS H H 8.2550 . 1 772 . 75 LYS N N 114.8420 . 1 773 . 75 LYS CA C 58.16 . 1 774 . 75 LYS HA H 4.288 . 1 775 . 75 LYS C C 177.7530 . 1 776 . 75 LYS CB C 33.4760 . 1 777 . 75 LYS HB3 H 1.679 . 2 778 . 75 LYS CG C 25.251 . 1 779 . 75 LYS HG3 H 1.346 . 2 780 . 75 LYS CD C 29.03 . 1 781 . 75 LYS CE C 42.15 . 1 782 . 75 LYS HB2 H 1.804 . 2 783 . 75 LYS HG2 H 1.476 . 2 784 . 75 LYS HD2 H 1.64 . 1 785 . 75 LYS HE2 H 2.954 . 1 786 . 76 ASN H H 7.9060 . 1 787 . 76 ASN N N 112.2550 . 1 788 . 76 ASN CA C 54.1750 . 1 789 . 76 ASN HA H 4.814 . 1 790 . 76 ASN C C 175.0980 . 1 791 . 76 ASN CB C 40.122 . 1 792 . 76 ASN HB3 H 2.247 . 2 793 . 76 ASN ND2 N 115.16 . 1 794 . 76 ASN HD21 H 7.663 . 2 795 . 76 ASN HD22 H 7.002 . 2 796 . 76 ASN HB2 H 2.557 . 2 797 . 77 VAL H H 7.4510 . 1 798 . 77 VAL N N 117.7580 . 1 799 . 77 VAL CA C 63.87 . 1 800 . 77 VAL HA H 4.240 . 1 801 . 77 VAL C C 176.8590 . 1 802 . 77 VAL CB C 32.67 . 1 803 . 77 VAL HB H 2.502 . 1 804 . 77 VAL CG1 C 22.31 . 2 805 . 77 VAL HG1 H 1.167 . 2 806 . 77 VAL CG2 C 21.69 . 2 807 . 77 VAL HG2 H 0.861 . 2 808 . 78 ASP H H 8.0180 . 1 809 . 78 ASP N N 117.4370 . 1 810 . 78 ASP CA C 52.8540 . 1 811 . 78 ASP HA H 4.828 . 1 812 . 78 ASP C C 177.3170 . 1 813 . 78 ASP CB C 39.4410 . 1 814 . 78 ASP HB3 H 2.221 . 2 815 . 78 ASP HB2 H 2.991 . 2 816 . 79 THR H H 8.1640 . 1 817 . 79 THR N N 118.8490 . 1 818 . 79 THR CA C 65.140 . 1 819 . 79 THR HA H 3.989 . 1 820 . 79 THR C C 175.7740 . 1 821 . 79 THR CB C 69.026 . 1 822 . 79 THR HB H 4.309 . 1 823 . 79 THR CG2 C 22.560 . 1 824 . 79 THR HG2 H 1.255 . 1 825 . 80 ASN H H 7.795 . 1 826 . 80 ASN N N 115.47 . 1 827 . 80 ASN CA C 52.1100 . 1 828 . 80 ASN HA H 4.858 . 1 829 . 80 ASN C C 174.8400 . 1 830 . 80 ASN CB C 36.973 . 1 831 . 80 ASN HB3 H 2.811 . 2 832 . 80 ASN ND2 N 112.26 . 1 833 . 80 ASN HD21 H 7.781 . 2 834 . 80 ASN HD22 H 6.605 . 2 835 . 80 ASN HB2 H 3.254 . 2 836 . 81 GLN H H 7.7580 . 1 837 . 81 GLN N N 113.1880 . 1 838 . 81 GLN CA C 57.2890 . 1 839 . 81 GLN HA H 4.120 . 1 840 . 81 GLN C C 174.9250 . 1 841 . 81 GLN CB C 26.3370 . 1 842 . 81 GLN CG C 34.416 . 1 843 . 81 GLN NE2 N 113.64 . 1 844 . 81 GLN HE21 H 7.572 . 2 845 . 81 GLN HE22 H 6.875 . 2 846 . 81 GLN HB2 H 2.216 . 1 847 . 81 GLN HG2 H 2.298 . 1 848 . 82 ASP H H 8.1550 . 1 849 . 82 ASP N N 117.6890 . 1 850 . 82 ASP CA C 52.9770 . 1 851 . 82 ASP HA H 4.669 . 1 852 . 82 ASP C C 176.3730 . 1 853 . 82 ASP CB C 40.483 . 1 854 . 82 ASP HB3 H 2.374 . 2 855 . 82 ASP HB2 H 3.079 . 2 856 . 83 ARG H H 10.1770 . 1 857 . 83 ARG N N 115.4740 . 1 858 . 83 ARG CA C 57.82 . 1 859 . 83 ARG HA H 3.614 . 1 860 . 83 ARG C C 174.1010 . 1 861 . 83 ARG CB C 26.6470 . 1 862 . 83 ARG HB3 H 2.051 . 2 863 . 83 ARG CG C 28.02 . 1 864 . 83 ARG CD C 43.22 . 1 865 . 83 ARG HB2 H 2.170 . 2 866 . 83 ARG HG2 H 1.547 . 1 867 . 83 ARG HD2 H 3.22 . 1 868 . 84 LEU H H 7.8780 . 1 869 . 84 LEU N N 117.1480 . 1 870 . 84 LEU CA C 52.90 . 1 871 . 84 LEU HA H 4.867 . 1 872 . 84 LEU C C 176.9290 . 1 873 . 84 LEU CB C 44.46 . 1 874 . 84 LEU HB3 H 1.031 . 2 875 . 84 LEU CG C 25.91 . 1 876 . 84 LEU CD1 C 23.27 . 2 877 . 84 LEU HD1 H 0.929 . 2 878 . 84 LEU CD2 C 25.51 . 2 879 . 84 LEU HD2 H 0.846 . 2 880 . 84 LEU HG H 1.572 . 1 881 . 84 LEU HB2 H 1.874 . 2 882 . 85 VAL H H 9.0760 . 1 883 . 85 VAL N N 124.8280 . 1 884 . 85 VAL CA C 61.18 . 1 885 . 85 VAL HA H 5.218 . 1 886 . 85 VAL C C 176.4370 . 1 887 . 85 VAL CB C 33.57 . 1 888 . 85 VAL HB H 2.309 . 1 889 . 85 VAL CG1 C 22.71 . 2 890 . 85 VAL HG1 H 1.295 . 2 891 . 85 VAL CG2 C 22.36 . 2 892 . 85 VAL HG2 H 0.947 . 2 893 . 86 THR H H 9.1300 . 1 894 . 86 THR N N 119.0240 . 1 895 . 86 THR CA C 60.8370 . 1 896 . 86 THR HA H 4.878 . 1 897 . 86 THR C C 175.2760 . 1 898 . 86 THR CB C 71.3150 . 1 899 . 86 THR HB H 4.878 . 1 900 . 86 THR HG1 H 5.871 . 1 901 . 86 THR CG2 C 22.605 . 1 902 . 86 THR HG2 H 1.410 . 1 903 . 87 LEU H H 8.0660 . 1 904 . 87 LEU N N 122.5810 . 1 905 . 87 LEU CA C 58.480 . 1 906 . 87 LEU HA H 3.109 . 1 907 . 87 LEU C C 178.0990 . 1 908 . 87 LEU CB C 40.51 . 1 909 . 87 LEU HB3 H 0.718 . 2 910 . 87 LEU CG C 26.771 . 1 911 . 87 LEU CD1 C 25.75 . 2 912 . 87 LEU HD1 H 0.830 . 2 913 . 87 LEU CD2 C 23.05 . 2 914 . 87 LEU HD2 H 0.488 . 2 915 . 87 LEU HG H 1.315 . 1 916 . 87 LEU HB2 H 1.541 . 2 917 . 88 GLU H H 8.5720 . 1 918 . 88 GLU N N 116.9870 . 1 919 . 88 GLU CA C 60.4880 . 1 920 . 88 GLU HA H 3.906 . 1 921 . 88 GLU C C 180.1320 . 1 922 . 88 GLU CB C 29.1280 . 1 923 . 88 GLU HB3 H 1.977 . 2 924 . 88 GLU CG C 36.821 . 1 925 . 88 GLU HB2 H 2.079 . 2 926 . 88 GLU HG2 H 2.273 . 1 927 . 89 GLU H H 8.0890 . 1 928 . 89 GLU N N 119.9300 . 1 929 . 89 GLU CA C 58.943 . 1 930 . 89 GLU HA H 4.153 . 1 931 . 89 GLU C C 180.4480 . 1 932 . 89 GLU CB C 29.4590 . 1 933 . 89 GLU HB3 H 2.408 . 2 934 . 89 GLU CG C 36.945 . 1 935 . 89 GLU HB2 H 2.607 . 2 936 . 89 GLU HG2 H 2.591 . 1 937 . 90 PHE H H 8.9790 . 1 938 . 90 PHE N N 121.5900 . 1 939 . 90 PHE CA C 62.13 . 1 940 . 90 PHE HA H 4.168 . 1 941 . 90 PHE C C 179.1340 . 1 942 . 90 PHE CB C 40.18 . 1 943 . 90 PHE CD1 C 132.26 . 1 944 . 90 PHE HD1 H 7.203 . 1 945 . 90 PHE CD2 C 132.26 . 1 946 . 90 PHE HD2 H 7.203 . 1 947 . 90 PHE CE1 C 131.767 . 1 948 . 90 PHE HE1 H 6.645 . 1 949 . 90 PHE CE2 C 131.767 . 1 950 . 90 PHE HE2 H 6.645 . 1 951 . 90 PHE CZ C 130.947 . 1 952 . 90 PHE HZ H 7.118 . 1 953 . 90 PHE HB2 H 3.289 . 1 954 . 91 LEU H H 9.4180 . 1 955 . 91 LEU N N 120.1810 . 1 956 . 91 LEU CA C 57.71 . 1 957 . 91 LEU HA H 3.911 . 1 958 . 91 LEU C C 180.0150 . 1 959 . 91 LEU CB C 40.846 . 1 960 . 91 LEU HB3 H 1.494 . 2 961 . 91 LEU CG C 26.79 . 1 962 . 91 LEU CD1 C 25.58 . 2 963 . 91 LEU HD1 H 0.859 . 2 964 . 91 LEU CD2 C 22.54 . 2 965 . 91 LEU HD2 H 0.843 . 2 966 . 91 LEU HG H 1.926 . 1 967 . 91 LEU HB2 H 1.884 . 2 968 . 92 ALA H H 8.0800 . 1 969 . 92 ALA N N 121.0150 . 1 970 . 92 ALA CA C 54.73 . 1 971 . 92 ALA HA H 4.211 . 1 972 . 92 ALA C C 179.8250 . 1 973 . 92 ALA CB C 18.07 . 1 974 . 92 ALA HB H 1.559 . 1 975 . 93 SER H H 7.6090 . 1 976 . 93 SER N N 111.6280 . 1 977 . 93 SER CA C 60.4500 . 1 978 . 93 SER HA H 4.538 . 1 979 . 93 SER C C 175.2690 . 1 980 . 93 SER CB C 64.4420 . 1 981 . 93 SER HB2 H 4.133 . 1 982 . 94 THR H H 7.4890 . 1 983 . 94 THR N N 111.3940 . 1 984 . 94 THR CA C 62.4990 . 1 985 . 94 THR HA H 4.424 . 1 986 . 94 THR C C 174.6860 . 1 987 . 94 THR CB C 69.7740 . 1 988 . 94 THR HB H 4.238 . 1 989 . 94 THR CG2 C 21.68 . 1 990 . 94 THR HG2 H 0.833 . 1 991 . 95 GLN H H 7.5930 . 1 992 . 95 GLN N N 120.2990 . 1 993 . 95 GLN CA C 55.99 . 1 994 . 95 GLN HA H 4.378 . 1 995 . 95 GLN C C 175.7560 . 1 996 . 95 GLN CB C 29.4090 . 1 997 . 95 GLN HB3 H 2.073 . 2 998 . 95 GLN CG C 33.785 . 1 999 . 95 GLN NE2 N 111.56 . 1 1000 . 95 GLN HE21 H 7.414 . 2 1001 . 95 GLN HE22 H 6.798 . 2 1002 . 95 GLN HB2 H 2.189 . 2 1003 . 95 GLN HG2 H 2.431 . 1 1004 . 96 ARG H H 8.1090 . 1 1005 . 96 ARG N N 121.5670 . 1 1006 . 96 ARG CA C 56.22 . 1 1007 . 96 ARG HA H 4.336 . 1 1008 . 96 ARG C C 175.9520 . 1 1009 . 96 ARG CB C 30.91 . 1 1010 . 96 ARG CG C 27.35 . 1 1011 . 96 ARG HG3 H 1.642 . 2 1012 . 96 ARG CD C 43.37 . 1 1013 . 96 ARG HB2 H 1.831 . 1 1014 . 96 ARG HG2 H 1.68 . 2 1015 . 96 ARG HD3 H 3.204 . 1 1016 . 97 LYS H H 8.361 . 1 1017 . 97 LYS N N 122.4208 . 1 1018 . 97 LYS CA C 56.0510 . 1 1019 . 97 LYS HA H 4.295 . 1 1020 . 97 LYS C C 176.0880 . 1 1021 . 97 LYS CB C 32.9360 . 1 1022 . 97 LYS CG C 24.60 . 1 1023 . 97 LYS CD C 29.23 . 1 1024 . 97 LYS CE C 41.86 . 1 1025 . 97 LYS HB2 H 1.717 . 1 1026 . 97 LYS HG2 H 1.323 . 1 1027 . 97 LYS HD2 H 1.597 . 1 1028 . 97 LYS HE2 H 2.912 . 1 1029 . 98 GLU H H 8.2640 . 1 1030 . 98 GLU N N 121.3650 . 1 1031 . 98 GLU CA C 56.4750 . 1 1032 . 98 GLU HA H 4.293 . 1 1033 . 98 GLU C C 174.9670 . 1 1034 . 98 GLU CB C 30.7120 . 1 1035 . 98 GLU HB3 H 1.855 . 2 1036 . 98 GLU CG C 36.13 . 1 1037 . 98 GLU HG3 H 2.179 . 2 1038 . 98 GLU HB2 H 2.014 . 2 1039 . 98 GLU HG2 H 2.210 . 2 1040 . 99 PHE H H 7.6910 . 1 1041 . 99 PHE N N 124.8790 . 1 1042 . 99 PHE CA C 59.13 . 1 1043 . 99 PHE HA H 4.423 . 1 1044 . 99 PHE CB C 40.6 . 1 1045 . 99 PHE HB3 H 3.146 . 2 1046 . 99 PHE CD1 C 132.053 . 1 1047 . 99 PHE HD1 H 7.22 . 1 1048 . 99 PHE CD2 C 132.053 . 1 1049 . 99 PHE HD2 H 7.22 . 1 1050 . 99 PHE HE1 H 7.157 . 1 1051 . 99 PHE HE2 H 7.157 . 1 1052 . 99 PHE CZ C 129.55 . 1 1053 . 99 PHE HZ H 6.369 . 1 1054 . 99 PHE HB2 H 3.017 . 2 stop_ save_