data_16572 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of Lamin-B1 protein from Home sapiens: Northeast Structural Genomics Consortium target, HR5546A(438-548) ; _BMRB_accession_number 16572 _BMRB_flat_file_name bmr16572.str _Entry_type original _Submission_date 2009-10-21 _Accession_date 2009-10-21 _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 Swapna 'G. V. T.' . . 2 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 694 "13C chemical shifts" 398 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2009-10-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of Lamin-B1 protein from Home sapiens: Northeast Structural Genomics Consortium target, HR5546A(438-548)' _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 Swapna 'G. V. T.' . . 2 Ciccosanti Colleen . . 3 Belote Rachel L. . 4 Hamilton Keith . . 5 Acton Thomas . . 6 Huang Y . . 7 Xiao Rong . . 8 Everett John . . 9 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be Published' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Lamin-B1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lamin-B1_protein $Lamin-B1_protein 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_Lamin-B1_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lamin-B1_protein _Molecular_mass 13672.427 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MGHHHHHHSHMTGNVCIEEI DVDGKFIRLKNTSEQDQPMG GWEMIRKIGDTSVSYKYTSR YVLKAGQTVTIWAANAGVTA SPPTDLIWKNQNSWGTGEDV KVILKNSQGEEVAQRSTVFK TT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 MET 12 THR 13 GLY 14 ASN 15 VAL 16 CYS 17 ILE 18 GLU 19 GLU 20 ILE 21 ASP 22 VAL 23 ASP 24 GLY 25 LYS 26 PHE 27 ILE 28 ARG 29 LEU 30 LYS 31 ASN 32 THR 33 SER 34 GLU 35 GLN 36 ASP 37 GLN 38 PRO 39 MET 40 GLY 41 GLY 42 TRP 43 GLU 44 MET 45 ILE 46 ARG 47 LYS 48 ILE 49 GLY 50 ASP 51 THR 52 SER 53 VAL 54 SER 55 TYR 56 LYS 57 TYR 58 THR 59 SER 60 ARG 61 TYR 62 VAL 63 LEU 64 LYS 65 ALA 66 GLY 67 GLN 68 THR 69 VAL 70 THR 71 ILE 72 TRP 73 ALA 74 ALA 75 ASN 76 ALA 77 GLY 78 VAL 79 THR 80 ALA 81 SER 82 PRO 83 PRO 84 THR 85 ASP 86 LEU 87 ILE 88 TRP 89 LYS 90 ASN 91 GLN 92 ASN 93 SER 94 TRP 95 GLY 96 THR 97 GLY 98 GLU 99 ASP 100 VAL 101 LYS 102 VAL 103 ILE 104 LEU 105 LYS 106 ASN 107 SER 108 GLN 109 GLY 110 GLU 111 GLU 112 VAL 113 ALA 114 GLN 115 ARG 116 SER 117 THR 118 VAL 119 PHE 120 LYS 121 THR 122 THR 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 2KPW "Nmr Solution Structure Of Lamin-B1 Protein From Homo Sapiens: Northeast Structural Genomics Consortium Mega Target, Hr5546a (43" 100.00 122 100.00 100.00 1.16e-84 DBJ BAA08784 "lamin B1 [Mus musculus]" 90.98 588 99.10 100.00 9.73e-70 DBJ BAK63580 "lamin-B1 [Pan troglodytes]" 90.98 586 99.10 99.10 2.80e-69 EMBL CAA34677 "unnamed protein product [Mus musculus]" 90.98 588 99.10 100.00 1.48e-69 GB AAB09600 "lamin B1 [Rattus norvegicus]" 90.98 587 98.20 100.00 1.74e-69 GB AAC96023 "lamin B [Mus musculus]" 90.98 587 97.30 100.00 1.14e-68 GB AAH52729 "Lmnb1 protein [Mus musculus]" 90.98 588 99.10 100.00 9.73e-70 GB AAH58392 "Lmnb1 protein [Mus musculus]" 90.98 588 99.10 100.00 9.73e-70 GB EDL09872 "lamin B1, isoform CRA_a [Mus musculus]" 90.98 588 99.10 100.00 9.73e-70 REF NP_001267370 "lamin-B1 [Pan troglodytes]" 90.98 586 99.10 99.10 2.80e-69 REF NP_034851 "lamin-B1 [Mus musculus]" 90.98 588 99.10 100.00 9.73e-70 REF NP_446357 "lamin-B1 [Rattus norvegicus]" 90.98 587 98.20 100.00 1.74e-69 REF XP_003259953 "PREDICTED: lamin-B1 [Nomascus leucogenys]" 90.98 587 98.20 99.10 1.11e-68 REF XP_003477267 "PREDICTED: lamin-B1 [Cavia porcellus]" 90.98 376 98.20 100.00 4.95e-69 SP P14733 "RecName: Full=Lamin-B1; Flags: Precursor" 90.98 588 99.10 100.00 9.73e-70 SP P70615 "RecName: Full=Lamin-B1; Flags: Precursor" 90.98 587 98.20 100.00 1.74e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Lamin-B1_protein Human 9606 Eukaryota Metazoa Homo sapiens LMNB1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Lamin-B1_protein 'recombinant technology' . Escherichia coli BL21(DE3)+Magic Vector 'pET 14-15C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HR5546A_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.219mM Protein, 20mM NH4OAc, 200 mM NaCl, 5mM CaCl2, 10 mM DTT, 50 uM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lamin-B1_protein 1.219 mM '[U-100% 13C; U-100% 15N]' NH4OAc 20 mM 'natural abundance' DTT 100 mM 'natural abundance' NaCl 200 mM 'natural abundance' CaCl2 5 mM 'natural abundance' stop_ save_ save_HR5546A_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.219mM Protein, 20mM NH4OAc, 200 mM NaCl, 5mM CaCl2, 10 mM DTT, 50 uM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lamin-B1_protein 1.219 mM '[U-5% 13C; U-100% 15N]' NH4OAc 20 mM 'natural abundance' DTT 100 mM 'natural abundance' NaCl 200 mM 'natural abundance' CaCl2 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AVS _Saveframe_category software _Name AVS _Version . loop_ _Vendor _Address _Electronic_address 'Moseley and Montelione' . . stop_ loop_ _Task 'chemical shift assignment validation' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2008 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 2.3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' 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 'geometry optimization' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Equipped with a cold probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Equipped with a cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HR5546A_sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $HR5546A_sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $HR5546A_sample_1 save_ save_3D_GFT_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT CBCA(CO)NH' _Sample_label $HR5546A_sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $HR5546A_sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $HR5546A_sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $HR5546A_sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $HR5546A_sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $HR5546A_sample_1 save_ save_3D_1H-13C_NOESY_aro_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aro' _Sample_label $HR5546A_sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HR5546A_sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $HR5546A_sample_2 save_ save_2D_HNOE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNOE' _Sample_label $HR5546A_sample_2 save_ save_3D_(H)CCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $HR5546A_sample_1 save_ save_3D_(H)CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $HR5546A_sample_1 save_ save_2D_1H-13C_HSQC_aliph_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliph' _Sample_label $HR5546A_sample_2 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HR5546A_sample_2 save_ save_3D_CBCA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $HR5546A_sample_1 save_ save_3D_GFT_HNCACB_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT HNCACB' _Sample_label $HR5546A_sample_1 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aro' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNOE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliph' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D GFT HNCACB' _BMRB_pulse_sequence_accession_number . _Details . 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' 205 . mM pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 205 . mM pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citations $citations DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 $citations $citations 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_chemical_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoAssign stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCO' '3D HNHA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aro' stop_ loop_ _Sample_label $HR5546A_sample_1 $HR5546A_sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lamin-B1_protein _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 HIS H H 8.528 0.05 1 2 3 3 HIS HA H 4.626 0.05 1 3 3 3 HIS HB2 H 3.04 0.05 2 4 3 3 HIS HB3 H 3.14 0.05 2 5 3 3 HIS CA C 55.26 0.5 1 6 3 3 HIS CB C 29.25 0.5 1 7 3 3 HIS N N 118.99 0.5 1 8 4 4 HIS H H 8.528 0.05 1 9 4 4 HIS HA H 4.624 0.05 1 10 4 4 HIS HB2 H 3.05 0.05 2 11 4 4 HIS HB3 H 3.11 0.05 2 12 4 4 HIS CA C 55.277 0.5 1 13 4 4 HIS CB C 29.002 0.5 1 14 4 4 HIS N N 118.99 0.5 1 15 5 5 HIS H H 8.579 0.05 1 16 5 5 HIS HA H 4.737 0.05 1 17 5 5 HIS HB2 H 3.249 0.05 2 18 5 5 HIS HB3 H 3.249 0.05 2 19 5 5 HIS CA C 55.33 0.5 1 20 5 5 HIS CB C 29.257 0.5 1 21 5 5 HIS N N 119.72 0.5 1 22 6 6 HIS H H 8.603 0.05 1 23 6 6 HIS HA H 4.674 0.05 1 24 6 6 HIS HB2 H 3.157 0.05 2 25 6 6 HIS HB3 H 3.157 0.05 2 26 6 6 HIS CA C 55.15 0.5 1 27 6 6 HIS CB C 27.34 0.5 1 28 6 6 HIS N N 121.42 0.5 1 29 7 7 HIS H H 8.706 0.05 1 30 7 7 HIS HA H 4.658 0.05 1 31 7 7 HIS HB2 H 3.157 0.05 2 32 7 7 HIS HB3 H 3.157 0.05 2 33 7 7 HIS CA C 55.1 0.5 1 34 7 7 HIS CB C 29.3 0.5 1 35 7 7 HIS N N 121.2 0.5 1 36 8 8 HIS H H 8.706 0.05 1 37 8 8 HIS HA H 4.706 0.05 1 38 8 8 HIS HB2 H 3.178 0.05 2 39 8 8 HIS HB3 H 3.180 0.05 2 40 8 8 HIS CA C 55.156 0.5 1 41 8 8 HIS CB C 29.396 0.5 1 42 8 8 HIS N N 121.2 0.5 1 43 9 9 SER H H 8.551 0.05 1 44 9 9 SER HA H 4.45 0.05 1 45 9 9 SER HB2 H 3.849 0.05 2 46 9 9 SER HB3 H 3.849 0.05 2 47 9 9 SER CA C 58.2 0.5 1 48 9 9 SER CB C 63.74 0.5 1 49 9 9 SER N N 118.046 0.5 1 50 10 10 HIS H H 8.77 0.05 1 51 10 10 HIS HA H 4.726 0.05 1 52 10 10 HIS HB2 H 3.194 0.05 2 53 10 10 HIS HB3 H 3.194 0.05 2 54 10 10 HIS CA C 55.640 0.5 1 55 10 10 HIS CB C 29.172 0.5 1 56 10 10 HIS N N 120.412 0.5 1 57 11 11 MET H H 8.528 0.05 1 58 11 11 MET HA H 4.658 0.05 1 59 11 11 MET HB2 H 2.06 0.05 2 60 11 11 MET HB3 H 2.17 0.05 2 61 11 11 MET HE H 2.095 0.05 1 62 11 11 MET HG2 H 2.271 0.05 2 63 11 11 MET HG3 H 2.348 0.05 2 64 11 11 MET CA C 55.438 0.5 1 65 11 11 MET CB C 33.09 0.5 1 66 11 11 MET CE C 16.85 0.5 1 67 11 11 MET CG C 33.49 0.5 1 68 11 11 MET N N 122.4 0.5 1 69 12 12 THR H H 8.339 0.05 1 70 12 12 THR HA H 4.45 0.05 1 71 12 12 THR HB H 4.263 0.05 1 72 12 12 THR HG2 H 1.253 0.05 1 73 12 12 THR CA C 61.81 0.5 1 74 12 12 THR CB C 70.45 0.5 1 75 12 12 THR CG2 C 21.43 0.5 1 76 12 12 THR N N 115.7 0.5 1 77 13 13 GLY H H 8.426 0.05 1 78 13 13 GLY HA2 H 4.287 0.05 2 79 13 13 GLY HA3 H 3.877 0.05 2 80 13 13 GLY CA C 45.243 0.5 1 81 13 13 GLY N N 110.872 0.5 1 82 14 14 ASN H H 8.374 0.05 1 83 14 14 ASN HA H 4.72 0.05 1 84 14 14 ASN HB2 H 2.82 0.05 2 85 14 14 ASN HB3 H 2.935 0.05 2 86 14 14 ASN HD21 H 7.041 0.05 2 87 14 14 ASN HD22 H 7.47 0.05 2 88 14 14 ASN CA C 54.2 0.5 1 89 14 14 ASN CB C 39.21 0.5 1 90 14 14 ASN N N 117.789 0.5 1 91 14 14 ASN ND2 N 112.3 0.5 1 92 15 15 VAL H H 7.89 0.05 1 93 15 15 VAL HA H 4.843 0.05 1 94 15 15 VAL HB H 1.927 0.05 1 95 15 15 VAL HG1 H 0.688 0.05 2 96 15 15 VAL HG2 H 0.807 0.05 2 97 15 15 VAL CA C 61.759 0.5 1 98 15 15 VAL CB C 33.23 0.5 1 99 15 15 VAL CG1 C 22.09 0.5 2 100 15 15 VAL CG2 C 21.73 0.5 2 101 15 15 VAL N N 118.720 0.5 1 102 16 16 CYS H H 9.060 0.05 1 103 16 16 CYS HA H 4.899 0.05 1 104 16 16 CYS HB2 H 2.947 0.05 2 105 16 16 CYS HB3 H 3.02 0.05 2 106 16 16 CYS CA C 54.62 0.5 1 107 16 16 CYS CB C 30.9 0.5 1 108 16 16 CYS N N 122.674 0.5 1 109 17 17 ILE H H 8.845 0.05 1 110 17 17 ILE HA H 4.153 0.05 1 111 17 17 ILE HB H 1.736 0.05 1 112 17 17 ILE HD1 H 0.682 0.05 1 113 17 17 ILE HG12 H 1.429 0.05 2 114 17 17 ILE HG13 H 1.429 0.05 2 115 17 17 ILE HG2 H 0.660 0.05 1 116 17 17 ILE CA C 61.08 0.5 1 117 17 17 ILE CB C 36.397 0.5 1 118 17 17 ILE CD1 C 14.554 0.5 1 119 17 17 ILE CG1 C 27.23 0.5 1 120 17 17 ILE CG2 C 18.364 0.5 1 121 17 17 ILE N N 122.609 0.5 1 122 18 18 GLU H H 8.917 0.05 1 123 18 18 GLU HA H 4.23 0.05 1 124 18 18 GLU HB2 H 1.74 0.05 2 125 18 18 GLU HB3 H 1.77 0.05 2 126 18 18 GLU HG2 H 2.25 0.05 2 127 18 18 GLU HG3 H 2.25 0.05 2 128 18 18 GLU CA C 57.16 0.5 1 129 18 18 GLU CB C 30.55 0.5 1 130 18 18 GLU CG C 34.18 0.5 1 131 18 18 GLU N N 130.894 0.5 1 132 19 19 GLU H H 7.853 0.05 1 133 19 19 GLU HA H 4.47 0.05 1 134 19 19 GLU HB2 H 1.802 0.05 2 135 19 19 GLU HB3 H 2.181 0.05 2 136 19 19 GLU HG2 H 2.030 0.05 2 137 19 19 GLU HG3 H 2.370 0.05 2 138 19 19 GLU CA C 56.11 0.5 1 139 19 19 GLU CB C 33.847 0.5 1 140 19 19 GLU CG C 35.383 0.5 1 141 19 19 GLU N N 115.069 0.5 1 142 20 20 ILE H H 8.744 0.05 1 143 20 20 ILE HA H 4.080 0.05 1 144 20 20 ILE HB H 1.687 0.05 1 145 20 20 ILE HD1 H 0.754 0.05 1 146 20 20 ILE HG12 H 0.751 0.05 2 147 20 20 ILE HG13 H 0.751 0.05 2 148 20 20 ILE HG2 H 0.952 0.05 1 149 20 20 ILE CA C 60.619 0.5 1 150 20 20 ILE CB C 39.17 0.5 1 151 20 20 ILE CD1 C 14.186 0.5 1 152 20 20 ILE CG1 C 27.544 0.5 1 153 20 20 ILE CG2 C 17.63 0.5 1 154 20 20 ILE N N 127.309 0.5 1 155 21 21 ASP H H 7.468 0.05 1 156 21 21 ASP HA H 3.949 0.05 1 157 21 21 ASP HB2 H 0.366 0.05 2 158 21 21 ASP HB3 H 1.842 0.05 2 159 21 21 ASP CA C 54.97 0.5 1 160 21 21 ASP CB C 42.17 0.5 1 161 21 21 ASP N N 124.858 0.5 1 162 22 22 VAL H H 8.65 0.05 1 163 22 22 VAL HA H 3.998 0.05 1 164 22 22 VAL HB H 2.215 0.05 1 165 22 22 VAL HG1 H 1.057 0.05 2 166 22 22 VAL HG2 H 1.057 0.05 2 167 22 22 VAL CA C 64.445 0.5 1 168 22 22 VAL CB C 31.244 0.5 1 169 22 22 VAL CG1 C 20.355 0.5 2 170 22 22 VAL CG2 C 20.355 0.5 2 171 22 22 VAL N N 130.172 0.5 1 172 23 23 ASP H H 7.482 0.05 1 173 23 23 ASP HA H 4.711 0.05 1 174 23 23 ASP HB2 H 2.812 0.05 2 175 23 23 ASP HB3 H 2.812 0.05 2 176 23 23 ASP CA C 53.92 0.5 1 177 23 23 ASP CB C 40.100 0.5 1 178 23 23 ASP N N 118.547 0.5 1 179 24 24 GLY H H 7.22 0.05 1 180 24 24 GLY HA2 H 2.95 0.05 2 181 24 24 GLY HA3 H 2.407 0.05 2 182 24 24 GLY CA C 45.04 0.5 1 183 24 24 GLY N N 105.293 0.5 1 184 25 25 LYS H H 8.757 0.05 1 185 25 25 LYS HA H 3.964 0.05 1 186 25 25 LYS HB2 H 2.105 0.05 2 187 25 25 LYS HB3 H 2.105 0.05 2 188 25 25 LYS HD2 H 1.772 0.05 2 189 25 25 LYS HD3 H 1.772 0.05 2 190 25 25 LYS HE2 H 3.019 0.05 2 191 25 25 LYS HE3 H 3.019 0.05 2 192 25 25 LYS HG2 H 1.33 0.05 2 193 25 25 LYS HG3 H 1.194 0.05 2 194 25 25 LYS CA C 56.59 0.5 1 195 25 25 LYS CB C 33.66 0.5 1 196 25 25 LYS CD C 29.16 0.5 1 197 25 25 LYS CE C 41.92 0.5 1 198 25 25 LYS CG C 25.37 0.5 1 199 25 25 LYS N N 111.753 0.5 1 200 26 26 PHE H H 6.380 0.05 1 201 26 26 PHE HA H 5.753 0.05 1 202 26 26 PHE HB2 H 2.230 0.05 2 203 26 26 PHE HB3 H 1.865 0.05 2 204 26 26 PHE HD1 H 6.51 0.05 3 205 26 26 PHE HD2 H 6.51 0.05 3 206 26 26 PHE HE1 H 6.911 0.05 3 207 26 26 PHE HE2 H 6.911 0.05 3 208 26 26 PHE HZ H 7.15 0.05 1 209 26 26 PHE CA C 56.37 0.5 1 210 26 26 PHE CB C 40.03 0.5 1 211 26 26 PHE CD1 C 132.9 0.5 3 212 26 26 PHE CD2 C 132.9 0.5 3 213 26 26 PHE CE1 C 130.0 0.5 3 214 26 26 PHE CE2 C 130.0 0.5 3 215 26 26 PHE CZ C 130.0 0.5 1 216 26 26 PHE N N 110.097 0.5 1 217 27 27 ILE H H 8.601 0.05 1 218 27 27 ILE HA H 4.506 0.05 1 219 27 27 ILE HB H 1.422 0.05 1 220 27 27 ILE HD1 H 0.887 0.05 1 221 27 27 ILE HG12 H 1.155 0.05 2 222 27 27 ILE HG13 H 2.070 0.05 2 223 27 27 ILE HG2 H 0.962 0.05 1 224 27 27 ILE CA C 60.905 0.5 1 225 27 27 ILE CB C 43.249 0.5 1 226 27 27 ILE CD1 C 14.86 0.5 1 227 27 27 ILE CG1 C 29.33 0.5 1 228 27 27 ILE CG2 C 18.427 0.5 1 229 27 27 ILE N N 119.676 0.5 1 230 28 28 ARG H H 9.290 0.05 1 231 28 28 ARG HA H 5.561 0.05 1 232 28 28 ARG HB2 H 1.80 0.05 2 233 28 28 ARG HB3 H 1.615 0.05 2 234 28 28 ARG HD2 H 3.034 0.05 2 235 28 28 ARG HD3 H 3.034 0.05 2 236 28 28 ARG HG2 H 1.40 0.05 2 237 28 28 ARG HG3 H 1.60 0.05 2 238 28 28 ARG CA C 54.65 0.5 1 239 28 28 ARG CB C 34.18 0.5 1 240 28 28 ARG CD C 43.192 0.5 1 241 28 28 ARG CG C 28.379 0.5 1 242 28 28 ARG N N 127.516 0.5 1 243 29 29 LEU H H 9.502 0.05 1 244 29 29 LEU HA H 5.306 0.05 1 245 29 29 LEU HB2 H 1.437 0.05 2 246 29 29 LEU HB3 H 1.629 0.05 2 247 29 29 LEU HD1 H 0.758 0.05 2 248 29 29 LEU HD2 H 0.811 0.05 2 249 29 29 LEU HG H 1.57 0.05 1 250 29 29 LEU CA C 54.01 0.5 1 251 29 29 LEU CB C 44.02 0.5 1 252 29 29 LEU CD1 C 26.6 0.5 2 253 29 29 LEU CD2 C 26.07 0.5 2 254 29 29 LEU CG C 28.39 0.5 1 255 29 29 LEU N N 126.696 0.5 1 256 30 30 LYS H H 8.641 0.05 1 257 30 30 LYS HA H 5.108 0.05 1 258 30 30 LYS HB2 H 1.493 0.05 2 259 30 30 LYS HB3 H 1.63 0.05 2 260 30 30 LYS HD2 H 1.357 0.05 2 261 30 30 LYS HD3 H 1.357 0.05 2 262 30 30 LYS HE2 H 2.698 0.05 2 263 30 30 LYS HE3 H 2.698 0.05 2 264 30 30 LYS HG2 H 0.81 0.05 2 265 30 30 LYS HG3 H 0.998 0.05 2 266 30 30 LYS CA C 54.66 0.5 1 267 30 30 LYS CB C 38.07 0.5 1 268 30 30 LYS CD C 29.15 0.5 1 269 30 30 LYS CE C 41.81 0.5 1 270 30 30 LYS CG C 25.20 0.5 1 271 30 30 LYS N N 118.761 0.5 1 272 31 31 ASN H H 8.397 0.05 1 273 31 31 ASN HA H 5.319 0.05 1 274 31 31 ASN HB2 H 3.426 0.05 2 275 31 31 ASN HB3 H 2.269 0.05 2 276 31 31 ASN HD21 H 6.611 0.05 2 277 31 31 ASN HD22 H 8.038 0.05 2 278 31 31 ASN CA C 50.69 0.5 1 279 31 31 ASN CB C 37.49 0.5 1 280 31 31 ASN N N 123.996 0.5 1 281 31 31 ASN ND2 N 111.1 0.5 1 282 32 32 THR H H 8.455 0.05 1 283 32 32 THR HA H 4.302 0.05 1 284 32 32 THR HB H 4.591 0.05 1 285 32 32 THR HG2 H 1.156 0.05 1 286 32 32 THR CA C 61.492 0.5 1 287 32 32 THR CB C 68.11 0.5 1 288 32 32 THR CG2 C 22.15 0.5 1 289 32 32 THR N N 115.755 0.5 1 290 33 33 SER H H 8.487 0.05 1 291 33 33 SER HA H 4.793 0.05 1 292 33 33 SER HB2 H 4.196 0.05 2 293 33 33 SER HB3 H 3.96 0.05 2 294 33 33 SER CA C 57.500 0.5 1 295 33 33 SER CB C 66.51 0.5 1 296 33 33 SER N N 120.037 0.5 1 297 34 34 GLU H H 8.355 0.05 1 298 34 34 GLU HA H 4.335 0.05 1 299 34 34 GLU HB2 H 1.878 0.05 2 300 34 34 GLU HB3 H 2.324 0.05 2 301 34 34 GLU HG2 H 2.393 0.05 2 302 34 34 GLU HG3 H 2.296 0.05 2 303 34 34 GLU CA C 55.84 0.5 1 304 34 34 GLU CB C 28.93 0.5 1 305 34 34 GLU CG C 35.669 0.5 1 306 34 34 GLU N N 116.545 0.5 1 307 35 35 GLN H H 8.634 0.05 1 308 35 35 GLN HA H 4.664 0.05 1 309 35 35 GLN HB2 H 1.880 0.05 2 310 35 35 GLN HB3 H 1.963 0.05 2 311 35 35 GLN HE21 H 7.518 0.05 2 312 35 35 GLN HE22 H 6.838 0.05 2 313 35 35 GLN HG2 H 2.325 0.05 2 314 35 35 GLN HG3 H 2.253 0.05 2 315 35 35 GLN CA C 53.74 0.5 1 316 35 35 GLN CB C 31.696 0.5 1 317 35 35 GLN CG C 33.807 0.5 1 318 35 35 GLN N N 120.013 0.5 1 319 35 35 GLN NE2 N 112.3 0.5 1 320 36 36 ASP H H 8.859 0.05 1 321 36 36 ASP HA H 4.05 0.05 1 322 36 36 ASP HB2 H 2.08 0.05 2 323 36 36 ASP HB3 H 2.490 0.05 2 324 36 36 ASP CA C 54.64 0.5 1 325 36 36 ASP CB C 40.12 0.5 1 326 36 36 ASP N N 124.552 0.5 1 327 37 37 GLN H H 8.141 0.05 1 328 37 37 GLN HA H 4.786 0.05 1 329 37 37 GLN HB2 H 1.618 0.05 2 330 37 37 GLN HB3 H 1.89 0.05 2 331 37 37 GLN HE21 H 7.583 0.05 2 332 37 37 GLN HE22 H 7.989 0.05 2 333 37 37 GLN HG2 H 1.320 0.05 2 334 37 37 GLN HG3 H 1.845 0.05 2 335 37 37 GLN CA C 50.858 0.5 1 336 37 37 GLN CB C 31.86 0.5 1 337 37 37 GLN CG C 34.04 0.5 1 338 37 37 GLN N N 120.015 0.5 1 339 37 37 GLN NE2 N 118.1 0.5 1 340 38 38 PRO HA H 4.367 0.05 1 341 38 38 PRO HB2 H 2.393 0.05 2 342 38 38 PRO HB3 H 2.047 0.05 2 343 38 38 PRO HD2 H 3.634 0.05 2 344 38 38 PRO HD3 H 3.783 0.05 2 345 38 38 PRO HG2 H 1.898 0.05 2 346 38 38 PRO HG3 H 2.173 0.05 2 347 38 38 PRO CA C 63.33 0.5 1 348 38 38 PRO CB C 31.75 0.5 1 349 38 38 PRO CD C 51.4 0.5 1 350 38 38 PRO CG C 27.9 0.5 1 351 39 39 MET H H 8.392 0.05 1 352 39 39 MET HA H 2.792 0.05 1 353 39 39 MET HB2 H 0.857 0.05 2 354 39 39 MET HB3 H 1.54 0.05 2 355 39 39 MET HE H 0.995 0.05 1 356 39 39 MET HG2 H 1.663 0.05 2 357 39 39 MET HG3 H 0.400 0.05 2 358 39 39 MET CA C 53.78 0.5 1 359 39 39 MET CB C 34.41 0.5 1 360 39 39 MET CE C 14.2 0.5 1 361 39 39 MET CG C 29.57 0.5 1 362 39 39 MET N N 124.427 0.5 1 363 40 40 GLY H H 7.94 0.05 1 364 40 40 GLY HA2 H 4.154 0.05 2 365 40 40 GLY HA3 H 3.763 0.05 2 366 40 40 GLY CA C 48.114 0.5 1 367 40 40 GLY N N 108.664 0.5 1 368 41 41 GLY H H 7.959 0.05 1 369 41 41 GLY HA2 H 4.323 0.05 2 370 41 41 GLY HA3 H 3.769 0.05 2 371 41 41 GLY CA C 46.02 0.5 1 372 41 41 GLY N N 114.027 0.5 1 373 42 42 TRP H H 8.667 0.05 1 374 42 42 TRP HA H 4.408 0.05 1 375 42 42 TRP HB2 H 3.152 0.05 2 376 42 42 TRP HB3 H 3.37 0.05 2 377 42 42 TRP HD1 H 7.075 0.05 1 378 42 42 TRP HE1 H 10.11 0.05 1 379 42 42 TRP HE3 H 6.78 0.05 1 380 42 42 TRP HH2 H 7.19 0.05 1 381 42 42 TRP HZ2 H 7.612 0.05 1 382 42 42 TRP HZ3 H 7.569 0.05 1 383 42 42 TRP CA C 58.925 0.5 1 384 42 42 TRP CB C 28.12 0.5 1 385 42 42 TRP CD1 C 124.8 0.5 1 386 42 42 TRP CE3 C 121.3 0.5 1 387 42 42 TRP CH2 C 124.4 0.5 1 388 42 42 TRP CZ2 C 115.9 0.5 1 389 42 42 TRP CZ3 C 121.2 0.5 1 390 42 42 TRP N N 122.097 0.5 1 391 42 42 TRP NE1 N 129.2 0.5 1 392 43 43 GLU H H 8.74 0.05 1 393 43 43 GLU HA H 5.462 0.05 1 394 43 43 GLU HB2 H 1.763 0.05 2 395 43 43 GLU HB3 H 1.955 0.05 2 396 43 43 GLU HG2 H 2.036 0.05 2 397 43 43 GLU HG3 H 2.117 0.05 2 398 43 43 GLU CA C 54.41 0.5 1 399 43 43 GLU CB C 33.980 0.5 1 400 43 43 GLU CG C 35.905 0.5 1 401 43 43 GLU N N 120.3 0.5 1 402 44 44 MET H H 9.658 0.05 1 403 44 44 MET HA H 5.488 0.05 1 404 44 44 MET HB2 H 1.817 0.05 2 405 44 44 MET HB3 H 2.226 0.05 2 406 44 44 MET HE H 1.321 0.05 1 407 44 44 MET HG2 H 2.059 0.05 2 408 44 44 MET HG3 H 2.205 0.05 2 409 44 44 MET CA C 53.36 0.5 1 410 44 44 MET CB C 37.49 0.5 1 411 44 44 MET CE C 17.16 0.5 1 412 44 44 MET CG C 32.26 0.5 1 413 44 44 MET N N 126.477 0.5 1 414 45 45 ILE H H 9.658 0.05 1 415 45 45 ILE HA H 4.781 0.05 1 416 45 45 ILE HB H 1.732 0.05 1 417 45 45 ILE HD1 H 0.767 0.05 1 418 45 45 ILE HG12 H 1.415 0.05 2 419 45 45 ILE HG13 H 1.086 0.05 2 420 45 45 ILE HG2 H 0.812 0.05 1 421 45 45 ILE CA C 60.413 0.5 1 422 45 45 ILE CB C 40.804 0.5 1 423 45 45 ILE CD1 C 14.087 0.5 1 424 45 45 ILE CG1 C 27.956 0.5 1 425 45 45 ILE CG2 C 18.11 0.5 1 426 45 45 ILE N N 127.329 0.5 1 427 46 46 ARG H H 9.217 0.05 1 428 46 46 ARG HA H 5.083 0.05 1 429 46 46 ARG HB2 H 1.935 0.05 2 430 46 46 ARG HB3 H 1.331 0.05 2 431 46 46 ARG HD2 H 2.87 0.05 2 432 46 46 ARG HD3 H 2.87 0.05 2 433 46 46 ARG HE H 6.109 0.05 1 434 46 46 ARG HG2 H 1.119 0.05 2 435 46 46 ARG HG3 H 0.77 0.05 2 436 46 46 ARG CA C 53.76 0.5 1 437 46 46 ARG CB C 33.559 0.5 1 438 46 46 ARG CD C 41.80 0.5 1 439 46 46 ARG CG C 26.91 0.5 1 440 46 46 ARG N N 126.837 0.5 1 441 46 46 ARG NE N 81.81 0.5 1 442 47 47 LYS H H 9.876 0.05 1 443 47 47 LYS HA H 5.257 0.05 1 444 47 47 LYS HB2 H 1.847 0.05 2 445 47 47 LYS HB3 H 1.562 0.05 2 446 47 47 LYS HD2 H 1.593 0.05 2 447 47 47 LYS HD3 H 1.593 0.05 2 448 47 47 LYS HE2 H 2.89 0.05 2 449 47 47 LYS HE3 H 2.89 0.05 2 450 47 47 LYS HG2 H 1.231 0.05 2 451 47 47 LYS HG3 H 1.231 0.05 2 452 47 47 LYS CA C 55.26 0.5 1 453 47 47 LYS CB C 34.86 0.5 1 454 47 47 LYS CD C 29.00 0.5 1 455 47 47 LYS CE C 41.62 0.5 1 456 47 47 LYS CG C 24.55 0.5 1 457 47 47 LYS N N 132.271 0.5 1 458 48 48 ILE H H 7.909 0.05 1 459 48 48 ILE HA H 4.360 0.05 1 460 48 48 ILE HB H 1.588 0.05 1 461 48 48 ILE HD1 H 0.623 0.05 1 462 48 48 ILE HG12 H 1.344 0.05 2 463 48 48 ILE HG13 H 0.993 0.05 2 464 48 48 ILE HG2 H 0.865 0.05 1 465 48 48 ILE CA C 61.132 0.5 1 466 48 48 ILE CB C 40.316 0.5 1 467 48 48 ILE CD1 C 13.128 0.5 1 468 48 48 ILE CG1 C 27.8 0.5 1 469 48 48 ILE CG2 C 16.594 0.5 1 470 48 48 ILE N N 125.793 0.5 1 471 49 49 GLY H H 9.576 0.05 1 472 49 49 GLY HA2 H 4.021 0.05 2 473 49 49 GLY HA3 H 3.73 0.05 2 474 49 49 GLY CA C 46.91 0.5 1 475 49 49 GLY N N 120.665 0.5 1 476 50 50 ASP H H 8.935 0.05 1 477 50 50 ASP HA H 4.777 0.05 1 478 50 50 ASP HB2 H 2.686 0.05 2 479 50 50 ASP HB3 H 2.866 0.05 2 480 50 50 ASP CA C 54.00 0.5 1 481 50 50 ASP CB C 40.52 0.5 1 482 50 50 ASP N N 126.343 0.5 1 483 51 51 THR H H 8.253 0.05 1 484 51 51 THR HA H 4.638 0.05 1 485 51 51 THR HB H 4.212 0.05 1 486 51 51 THR HG2 H 1.223 0.05 1 487 51 51 THR CA C 61.69 0.5 1 488 51 51 THR CB C 71.08 0.5 1 489 51 51 THR CG2 C 21.336 0.5 1 490 51 51 THR N N 115.167 0.5 1 491 52 52 SER H H 8.710 0.05 1 492 52 52 SER HA H 5.318 0.05 1 493 52 52 SER HB2 H 3.601 0.05 2 494 52 52 SER HB3 H 3.558 0.05 2 495 52 52 SER CA C 57.29 0.5 1 496 52 52 SER CB C 64.73 0.5 1 497 52 52 SER N N 121.442 0.5 1 498 53 53 VAL H H 8.448 0.05 1 499 53 53 VAL HA H 4.650 0.05 1 500 53 53 VAL HB H 1.989 0.05 1 501 53 53 VAL HG1 H 0.884 0.05 2 502 53 53 VAL HG2 H 0.769 0.05 2 503 53 53 VAL CA C 60.449 0.5 1 504 53 53 VAL CB C 35.105 0.5 1 505 53 53 VAL CG1 C 21.19 0.5 2 506 53 53 VAL CG2 C 19.92 0.5 2 507 53 53 VAL N N 121.387 0.5 1 508 54 54 SER H H 8.761 0.05 1 509 54 54 SER HA H 5.76 0.05 1 510 54 54 SER HB2 H 3.716 0.05 2 511 54 54 SER HB3 H 3.673 0.05 2 512 54 54 SER CA C 57.18 0.5 1 513 54 54 SER CB C 65.91 0.5 1 514 54 54 SER N N 118.025 0.5 1 515 55 55 TYR H H 9.34 0.05 1 516 55 55 TYR HA H 4.175 0.05 1 517 55 55 TYR HB2 H 1.91 0.05 2 518 55 55 TYR HB3 H 0.788 0.05 2 519 55 55 TYR HD1 H 5.76 0.05 3 520 55 55 TYR HD2 H 5.76 0.05 3 521 55 55 TYR HE1 H 5.59 0.05 3 522 55 55 TYR HE2 H 5.59 0.05 3 523 55 55 TYR CA C 57.1 0.5 1 524 55 55 TYR CB C 39.87 0.5 1 525 55 55 TYR CD1 C 132.2 0.5 3 526 55 55 TYR CD2 C 132.2 0.5 3 527 55 55 TYR CE1 C 116.9 0.5 3 528 55 55 TYR CE2 C 116.9 0.5 3 529 55 55 TYR N N 128.024 0.5 1 530 56 56 LYS H H 7.551 0.05 1 531 56 56 LYS HA H 4.89 0.05 1 532 56 56 LYS HB2 H 1.419 0.05 2 533 56 56 LYS HB3 H 1.574 0.05 2 534 56 56 LYS HD2 H 1.59 0.05 2 535 56 56 LYS HD3 H 1.59 0.05 2 536 56 56 LYS HE2 H 2.90 0.05 2 537 56 56 LYS HE3 H 2.90 0.05 2 538 56 56 LYS HG2 H 1.23 0.05 2 539 56 56 LYS HG3 H 1.28 0.05 2 540 56 56 LYS CA C 54.117 0.5 1 541 56 56 LYS CB C 33.61 0.5 1 542 56 56 LYS CD C 29.2 0.5 1 543 56 56 LYS CE C 41.2 0.5 1 544 56 56 LYS CG C 24.44 0.5 1 545 56 56 LYS N N 127.706 0.5 1 546 57 57 TYR H H 8.247 0.05 1 547 57 57 TYR HA H 3.996 0.05 1 548 57 57 TYR HB2 H 2.769 0.05 2 549 57 57 TYR HB3 H 3.289 0.05 2 550 57 57 TYR HD1 H 6.797 0.05 3 551 57 57 TYR HD2 H 6.797 0.05 3 552 57 57 TYR HE1 H 6.20 0.05 3 553 57 57 TYR HE2 H 6.20 0.05 3 554 57 57 TYR CA C 59.032 0.5 1 555 57 57 TYR CB C 39.39 0.5 1 556 57 57 TYR CD1 C 133.6 0.5 3 557 57 57 TYR CD2 C 133.6 0.5 3 558 57 57 TYR CE1 C 117.3 0.5 3 559 57 57 TYR CE2 C 117.3 0.5 3 560 57 57 TYR N N 124.225 0.5 1 561 58 58 THR H H 8.722 0.05 1 562 58 58 THR HA H 4.259 0.05 1 563 58 58 THR HB H 4.609 0.05 1 564 58 58 THR HG2 H 1.437 0.05 1 565 58 58 THR CA C 62.25 0.5 1 566 58 58 THR CB C 69.28 0.5 1 567 58 58 THR CG2 C 21.62 0.5 1 568 58 58 THR N N 116.096 0.5 1 569 59 59 SER H H 8.402 0.05 1 570 59 59 SER HA H 4.05 0.05 1 571 59 59 SER HB2 H 3.99 0.05 2 572 59 59 SER HB3 H 3.966 0.05 2 573 59 59 SER CA C 61.68 0.5 1 574 59 59 SER CB C 63.21 0.5 1 575 59 59 SER N N 114.556 0.5 1 576 60 60 ARG H H 8.176 0.05 1 577 60 60 ARG HA H 4.489 0.05 1 578 60 60 ARG HB2 H 2.029 0.05 2 579 60 60 ARG HB3 H 1.750 0.05 2 580 60 60 ARG HD2 H 3.20 0.05 2 581 60 60 ARG HD3 H 3.20 0.05 2 582 60 60 ARG HG2 H 1.588 0.05 2 583 60 60 ARG HG3 H 1.676 0.05 2 584 60 60 ARG CA C 54.96 0.5 1 585 60 60 ARG CB C 29.846 0.5 1 586 60 60 ARG CD C 43.15 0.5 1 587 60 60 ARG CG C 26.99 0.5 1 588 60 60 ARG N N 118.244 0.5 1 589 61 61 TYR H H 7.617 0.05 1 590 61 61 TYR HA H 3.897 0.05 1 591 61 61 TYR HB2 H 3.233 0.05 2 592 61 61 TYR HB3 H 2.613 0.05 2 593 61 61 TYR HD1 H 6.898 0.05 3 594 61 61 TYR HD2 H 6.898 0.05 3 595 61 61 TYR HE1 H 6.69 0.05 3 596 61 61 TYR HE2 H 6.69 0.05 3 597 61 61 TYR CA C 61.93 0.5 1 598 61 61 TYR CB C 38.67 0.5 1 599 61 61 TYR CD1 C 133.0 0.5 3 600 61 61 TYR CD2 C 133.0 0.5 3 601 61 61 TYR CE1 C 117.6 0.5 3 602 61 61 TYR CE2 C 117.6 0.5 3 603 61 61 TYR N N 122.301 0.5 1 604 62 62 VAL H H 7.363 0.05 1 605 62 62 VAL HA H 3.893 0.05 1 606 62 62 VAL HB H 1.589 0.05 1 607 62 62 VAL HG1 H 0.387 0.05 2 608 62 62 VAL HG2 H 0.707 0.05 2 609 62 62 VAL CA C 60.59 0.5 1 610 62 62 VAL CB C 35.27 0.5 1 611 62 62 VAL CG1 C 20.473 0.5 2 612 62 62 VAL CG2 C 20.779 0.5 2 613 62 62 VAL N N 129.952 0.5 1 614 63 63 LEU H H 7.852 0.05 1 615 63 63 LEU HA H 4.558 0.05 1 616 63 63 LEU HB2 H 1.423 0.05 2 617 63 63 LEU HB3 H 1.837 0.05 2 618 63 63 LEU HD1 H 0.881 0.05 2 619 63 63 LEU HD2 H 0.881 0.05 2 620 63 63 LEU HG H 1.63 0.05 1 621 63 63 LEU CA C 51.98 0.5 1 622 63 63 LEU CB C 42.60 0.5 1 623 63 63 LEU CD1 C 23.47 0.5 2 624 63 63 LEU CD2 C 23.47 0.5 2 625 63 63 LEU CG C 27.0 0.5 1 626 63 63 LEU N N 128.635 0.5 1 627 64 64 LYS H H 8.77 0.05 1 628 64 64 LYS HA H 3.722 0.05 1 629 64 64 LYS HB2 H 1.791 0.05 2 630 64 64 LYS HB3 H 1.465 0.05 2 631 64 64 LYS HD2 H 1.591 0.05 2 632 64 64 LYS HD3 H 1.591 0.05 2 633 64 64 LYS HE2 H 2.93 0.05 2 634 64 64 LYS HE3 H 2.93 0.05 2 635 64 64 LYS HG2 H 1.456 0.05 2 636 64 64 LYS HG3 H 1.148 0.05 2 637 64 64 LYS CA C 57.36 0.5 1 638 64 64 LYS CB C 32.381 0.5 1 639 64 64 LYS CD C 28.6 0.5 1 640 64 64 LYS CE C 41.72 0.5 1 641 64 64 LYS CG C 25.887 0.5 1 642 64 64 LYS N N 130.633 0.5 1 643 65 65 ALA H H 8.628 0.05 1 644 65 65 ALA HA H 3.557 0.05 1 645 65 65 ALA HB H 1.042 0.05 1 646 65 65 ALA CA C 53.7 0.5 1 647 65 65 ALA CB C 18.66 0.5 1 648 65 65 ALA N N 123.214 0.5 1 649 66 66 GLY H H 7.505 0.05 1 650 66 66 GLY HA2 H 4.020 0.05 2 651 66 66 GLY HA3 H 4.020 0.05 2 652 66 66 GLY CA C 46.864 0.5 1 653 66 66 GLY N N 112.913 0.5 1 654 67 67 GLN H H 8.136 0.05 1 655 67 67 GLN HA H 4.436 0.05 1 656 67 67 GLN HB2 H 1.982 0.05 2 657 67 67 GLN HB3 H 2.32 0.05 2 658 67 67 GLN HE21 H 6.875 0.05 2 659 67 67 GLN HE22 H 7.463 0.05 2 660 67 67 GLN HG2 H 2.396 0.05 2 661 67 67 GLN HG3 H 2.396 0.05 2 662 67 67 GLN CA C 55.029 0.5 1 663 67 67 GLN CB C 29.7 0.5 1 664 67 67 GLN CG C 34.376 0.5 1 665 67 67 GLN N N 118.759 0.5 1 666 67 67 GLN NE2 N 114.1 0.5 1 667 68 68 THR H H 8.066 0.05 1 668 68 68 THR HA H 5.414 0.05 1 669 68 68 THR HB H 4.064 0.05 1 670 68 68 THR HG2 H 1.13 0.05 1 671 68 68 THR CA C 60.05 0.5 1 672 68 68 THR CB C 72.052 0.5 1 673 68 68 THR CG2 C 20.69 0.5 1 674 68 68 THR N N 111.842 0.5 1 675 69 69 VAL H H 8.780 0.05 1 676 69 69 VAL HA H 4.989 0.05 1 677 69 69 VAL HB H 2.345 0.05 1 678 69 69 VAL HG1 H 0.9535 0.05 2 679 69 69 VAL HG2 H 0.9535 0.05 2 680 69 69 VAL CA C 59.265 0.5 1 681 69 69 VAL CB C 33.6 0.5 1 682 69 69 VAL CG1 C 19.99 0.5 2 683 69 69 VAL CG2 C 19.99 0.5 2 684 69 69 VAL N N 120.958 0.5 1 685 70 70 THR H H 8.66 0.05 1 686 70 70 THR HA H 4.618 0.05 1 687 70 70 THR HB H 4.07 0.05 1 688 70 70 THR HG2 H -0.183 0.05 1 689 70 70 THR CA C 61.73 0.5 1 690 70 70 THR CB C 69.55 0.5 1 691 70 70 THR CG2 C 21.3 0.5 1 692 70 70 THR N N 125.533 0.5 1 693 71 71 ILE H H 8.994 0.05 1 694 71 71 ILE HA H 4.369 0.05 1 695 71 71 ILE HB H 1.552 0.05 1 696 71 71 ILE HD1 H 0.245 0.05 1 697 71 71 ILE HG12 H 0.755 0.05 2 698 71 71 ILE HG13 H 0.625 0.05 2 699 71 71 ILE HG2 H 0.013 0.05 1 700 71 71 ILE CA C 59.162 0.5 1 701 71 71 ILE CB C 36.826 0.5 1 702 71 71 ILE CD1 C 13.331 0.5 1 703 71 71 ILE CG1 C 27.475 0.5 1 704 71 71 ILE CG2 C 18.477 0.5 1 705 71 71 ILE N N 127.838 0.5 1 706 72 72 TRP H H 9.27 0.05 1 707 72 72 TRP HA H 5.167 0.05 1 708 72 72 TRP HB2 H 3.41 0.05 2 709 72 72 TRP HB3 H 3.034 0.05 2 710 72 72 TRP HD1 H 7.026 0.05 1 711 72 72 TRP HE1 H 11.50 0.05 1 712 72 72 TRP HE3 H 7.567 0.05 1 713 72 72 TRP HH2 H 6.88 0.05 1 714 72 72 TRP HZ2 H 7.182 0.05 1 715 72 72 TRP HZ3 H 7.075 0.05 1 716 72 72 TRP CA C 56.18 0.5 1 717 72 72 TRP CB C 31.49 0.5 1 718 72 72 TRP CD1 C 126.7 0.5 1 719 72 72 TRP CE3 C 121.050 0.5 1 720 72 72 TRP CH2 C 124.1 0.5 1 721 72 72 TRP CZ2 C 114.3 0.5 1 722 72 72 TRP CZ3 C 121.3 0.5 1 723 72 72 TRP N N 127.112 0.5 1 724 72 72 TRP NE1 N 132.2 0.5 1 725 73 73 ALA H H 9.010 0.05 1 726 73 73 ALA HA H 4.617 0.05 1 727 73 73 ALA HB H 1.611 0.05 1 728 73 73 ALA CA C 52.11 0.5 1 729 73 73 ALA CB C 19.07 0.5 1 730 73 73 ALA N N 122.140 0.5 1 731 74 74 ALA H H 9.002 0.05 1 732 74 74 ALA HA H 4.042 0.05 1 733 74 74 ALA HB H 1.59 0.05 1 734 74 74 ALA CA C 54.65 0.5 1 735 74 74 ALA CB C 18.07 0.5 1 736 74 74 ALA N N 123.213 0.5 1 737 75 75 ASN H H 8.162 0.05 1 738 75 75 ASN HA H 5.015 0.05 1 739 75 75 ASN HB2 H 2.676 0.05 2 740 75 75 ASN HB3 H 3.213 0.05 2 741 75 75 ASN HD21 H 7.24 0.05 2 742 75 75 ASN HD22 H 7.826 0.05 2 743 75 75 ASN CA C 51.65 0.5 1 744 75 75 ASN CB C 36.59 0.5 1 745 75 75 ASN N N 112.259 0.5 1 746 75 75 ASN ND2 N 112.6 0.5 1 747 76 76 ALA H H 7.605 0.05 1 748 76 76 ALA HA H 4.281 0.05 1 749 76 76 ALA HB H 1.881 0.05 1 750 76 76 ALA CA C 53.203 0.5 1 751 76 76 ALA CB C 20.21 0.5 1 752 76 76 ALA N N 120.777 0.5 1 753 77 77 GLY H H 8.449 0.05 1 754 77 77 GLY HA2 H 3.960 0.05 2 755 77 77 GLY HA3 H 3.537 0.05 2 756 77 77 GLY CA C 45.410 0.5 1 757 77 77 GLY N N 107.064 0.5 1 758 78 78 VAL H H 7.286 0.05 1 759 78 78 VAL HA H 3.804 0.05 1 760 78 78 VAL HB H 0.822 0.05 1 761 78 78 VAL HG1 H -0.585 0.05 2 762 78 78 VAL HG2 H -0.249 0.05 2 763 78 78 VAL CA C 60.736 0.5 1 764 78 78 VAL CB C 33.59 0.5 1 765 78 78 VAL CG1 C 19.204 0.5 2 766 78 78 VAL CG2 C 18.793 0.5 2 767 78 78 VAL N N 120.566 0.5 1 768 79 79 THR H H 8.148 0.05 1 769 79 79 THR HA H 4.145 0.05 1 770 79 79 THR HB H 3.972 0.05 1 771 79 79 THR HG2 H 1.24 0.05 1 772 79 79 THR CA C 61.395 0.5 1 773 79 79 THR CB C 69.62 0.5 1 774 79 79 THR CG2 C 21.3 0.5 1 775 79 79 THR N N 121.617 0.5 1 776 80 80 ALA H H 8.593 0.05 1 777 80 80 ALA HA H 3.703 0.05 1 778 80 80 ALA HB H 1.556 0.05 1 779 80 80 ALA CA C 53.41 0.5 1 780 80 80 ALA CB C 19.18 0.5 1 781 80 80 ALA N N 126.311 0.5 1 782 81 81 SER H H 9.101 0.05 1 783 81 81 SER HA H 4.747 0.05 1 784 81 81 SER HB2 H 3.702 0.05 2 785 81 81 SER HB3 H 4.074 0.05 2 786 81 81 SER CA C 55.046 0.5 1 787 81 81 SER CB C 62.68 0.5 1 788 81 81 SER N N 114.816 0.5 1 789 82 82 PRO HA H 4.328 0.05 1 790 82 82 PRO HB2 H 2.483 0.05 2 791 82 82 PRO HB3 H 2.099 0.05 2 792 82 82 PRO HD2 H 3.59 0.05 2 793 82 82 PRO HD3 H 3.85 0.05 2 794 82 82 PRO HG2 H 2.223 0.05 2 795 82 82 PRO HG3 H 2.081 0.05 2 796 82 82 PRO CA C 62.158 0.5 1 797 82 82 PRO CB C 30.48 0.5 1 798 82 82 PRO CD C 49.90 0.5 1 799 82 82 PRO CG C 27.808 0.5 1 800 83 83 PRO HA H 4.821 0.05 1 801 83 83 PRO HB2 H 2.508 0.05 2 802 83 83 PRO HB3 H 2.461 0.05 2 803 83 83 PRO HD2 H 3.664 0.05 2 804 83 83 PRO HD3 H 3.816 0.05 2 805 83 83 PRO HG2 H 1.938 0.05 2 806 83 83 PRO HG3 H 2.146 0.05 2 807 83 83 PRO CA C 64.384 0.5 1 808 83 83 PRO CB C 34.75 0.5 1 809 83 83 PRO CD C 49.83 0.5 1 810 83 83 PRO CG C 24.05 0.5 1 811 84 84 THR H H 8.007 0.05 1 812 84 84 THR HA H 4.567 0.05 1 813 84 84 THR HB H 4.406 0.05 1 814 84 84 THR HG2 H 1.395 0.05 1 815 84 84 THR CA C 64.77 0.5 1 816 84 84 THR CB C 69.37 0.5 1 817 84 84 THR CG2 C 21.51 0.5 1 818 84 84 THR N N 114.629 0.5 1 819 85 85 ASP H H 7.952 0.05 1 820 85 85 ASP HA H 5.950 0.05 1 821 85 85 ASP HB2 H 2.582 0.05 2 822 85 85 ASP HB3 H 2.335 0.05 2 823 85 85 ASP CA C 54.11 0.5 1 824 85 85 ASP CB C 43.51 0.5 1 825 85 85 ASP N N 124.539 0.5 1 826 86 86 LEU H H 9.271 0.05 1 827 86 86 LEU HA H 4.953 0.05 1 828 86 86 LEU HB2 H 1.467 0.05 2 829 86 86 LEU HB3 H 1.539 0.05 2 830 86 86 LEU HD1 H 0.603 0.05 2 831 86 86 LEU HD2 H 0.928 0.05 2 832 86 86 LEU HG H 1.452 0.05 1 833 86 86 LEU CA C 52.23 0.5 1 834 86 86 LEU CB C 44.07 0.5 1 835 86 86 LEU CD1 C 24.99 0.5 2 836 86 86 LEU CD2 C 22.31 0.5 2 837 86 86 LEU CG C 26.99 0.5 1 838 86 86 LEU N N 124.265 0.5 1 839 87 87 ILE H H 8.691 0.05 1 840 87 87 ILE HA H 4.802 0.05 1 841 87 87 ILE HB H 2.073 0.05 1 842 87 87 ILE HD1 H 0.703 0.05 1 843 87 87 ILE HG12 H 1.436 0.05 2 844 87 87 ILE HG13 H 1.508 0.05 2 845 87 87 ILE HG2 H 0.957 0.05 1 846 87 87 ILE CA C 58.694 0.5 1 847 87 87 ILE CB C 37.945 0.5 1 848 87 87 ILE CD1 C 10.495 0.5 1 849 87 87 ILE CG1 C 28.02 0.5 1 850 87 87 ILE CG2 C 17.389 0.5 1 851 87 87 ILE N N 119.475 0.5 1 852 88 88 TRP H H 9.755 0.05 1 853 88 88 TRP HA H 4.918 0.05 1 854 88 88 TRP HB2 H 2.647 0.05 2 855 88 88 TRP HB3 H 3.726 0.05 2 856 88 88 TRP HD1 H 7.414 0.05 1 857 88 88 TRP HE1 H 9.907 0.05 1 858 88 88 TRP HE3 H 7.20 0.05 1 859 88 88 TRP HH2 H 6.72 0.05 1 860 88 88 TRP HZ2 H 6.989 0.05 1 861 88 88 TRP HZ3 H 6.388 0.05 1 862 88 88 TRP CA C 54.900 0.5 1 863 88 88 TRP CB C 27.27 0.5 1 864 88 88 TRP CD1 C 123.9 0.5 1 865 88 88 TRP CE3 C 124.4 0.5 1 866 88 88 TRP CH2 C 123.8 0.5 1 867 88 88 TRP CZ2 C 115.1 0.5 1 868 88 88 TRP CZ3 C 119.8 0.5 1 869 88 88 TRP N N 132.610 0.5 1 870 88 88 TRP NE1 N 127.4 0.5 1 871 89 89 LYS H H 8.282 0.05 1 872 89 89 LYS HA H 3.996 0.05 1 873 89 89 LYS HB2 H 1.913 0.05 2 874 89 89 LYS HB3 H 2.015 0.05 2 875 89 89 LYS HD2 H 1.818 0.05 2 876 89 89 LYS HD3 H 1.818 0.05 2 877 89 89 LYS HE2 H 3.089 0.05 2 878 89 89 LYS HE3 H 3.089 0.05 2 879 89 89 LYS HG2 H 1.521 0.05 2 880 89 89 LYS HG3 H 1.666 0.05 2 881 89 89 LYS CA C 58.847 0.5 1 882 89 89 LYS CB C 32.36 0.5 1 883 89 89 LYS CD C 29.12 0.5 1 884 89 89 LYS CE C 41.90 0.5 1 885 89 89 LYS CG C 24.90 0.5 1 886 89 89 LYS N N 125.513 0.5 1 887 90 90 ASN H H 8.81 0.05 1 888 90 90 ASN HA H 4.434 0.05 1 889 90 90 ASN HB2 H 3.069 0.05 2 890 90 90 ASN HB3 H 3.048 0.05 2 891 90 90 ASN HD21 H 7.033 0.05 2 892 90 90 ASN HD22 H 7.676 0.05 2 893 90 90 ASN CA C 54.010 0.5 1 894 90 90 ASN CB C 37.77 0.5 1 895 90 90 ASN N N 114.946 0.5 1 896 90 90 ASN ND2 N 113.0 0.5 1 897 91 91 GLN H H 7.546 0.05 1 898 91 91 GLN HA H 4.412 0.05 1 899 91 91 GLN HB2 H 0.929 0.05 2 900 91 91 GLN HB3 H 1.22 0.05 2 901 91 91 GLN HE21 H 6.780 0.05 2 902 91 91 GLN HE22 H 7.408 0.05 2 903 91 91 GLN HG2 H 0.784 0.05 2 904 91 91 GLN HG3 H 1.373 0.05 2 905 91 91 GLN CA C 53.52 0.5 1 906 91 91 GLN CB C 28.47 0.5 1 907 91 91 GLN CG C 31.692 0.5 1 908 91 91 GLN N N 117.746 0.5 1 909 91 91 GLN NE2 N 113.000 0.5 1 910 92 92 ASN H H 8.451 0.05 1 911 92 92 ASN HA H 4.876 0.05 1 912 92 92 ASN HB2 H 2.723 0.05 2 913 92 92 ASN HB3 H 2.93 0.05 2 914 92 92 ASN HD21 H 6.675 0.05 2 915 92 92 ASN HD22 H 7.399 0.05 2 916 92 92 ASN CA C 52.08 0.5 1 917 92 92 ASN CB C 39.40 0.5 1 918 92 92 ASN N N 123.697 0.5 1 919 92 92 ASN ND2 N 110.0 0.5 1 920 93 93 SER H H 9.337 0.05 1 921 93 93 SER HA H 3.977 0.05 1 922 93 93 SER HB2 H 3.736 0.05 2 923 93 93 SER HB3 H 3.516 0.05 2 924 93 93 SER CA C 58.94 0.5 1 925 93 93 SER CB C 62.94 0.5 1 926 93 93 SER N N 117.010 0.5 1 927 94 94 TRP H H 7.857 0.05 1 928 94 94 TRP HA H 4.905 0.05 1 929 94 94 TRP HB2 H 3.426 0.05 2 930 94 94 TRP HB3 H 2.941 0.05 2 931 94 94 TRP HD1 H 7.065 0.05 1 932 94 94 TRP HE1 H 10.53 0.05 1 933 94 94 TRP HE3 H 7.066 0.05 1 934 94 94 TRP HH2 H 6.805 0.05 1 935 94 94 TRP HZ2 H 7.064 0.05 1 936 94 94 TRP HZ3 H 7.02 0.05 1 937 94 94 TRP CA C 56.77 0.5 1 938 94 94 TRP CB C 27.9 0.5 1 939 94 94 TRP CD1 C 128.00 0.5 1 940 94 94 TRP CH2 C 121.6 0.5 1 941 94 94 TRP CZ2 C 113.4 0.5 1 942 94 94 TRP CZ3 C 120.00 0.5 1 943 94 94 TRP N N 120.449 0.5 1 944 94 94 TRP NE1 N 131.6 0.5 1 945 95 95 GLY H H 7.795 0.05 1 946 95 95 GLY HA2 H 3.953 0.05 2 947 95 95 GLY HA3 H 3.763 0.05 2 948 95 95 GLY CA C 45.487 0.5 1 949 95 95 GLY N N 109.481 0.5 1 950 96 96 THR H H 8.028 0.05 1 951 96 96 THR HA H 4.696 0.05 1 952 96 96 THR HB H 4.127 0.05 1 953 96 96 THR HG2 H 1.174 0.05 1 954 96 96 THR CA C 60.88 0.5 1 955 96 96 THR CB C 70.04 0.5 1 956 96 96 THR CG2 C 20.688 0.5 1 957 96 96 THR N N 112.538 0.5 1 958 97 97 GLY H H 8.443 0.05 1 959 97 97 GLY HA2 H 3.482 0.05 2 960 97 97 GLY HA3 H 3.862 0.05 2 961 97 97 GLY CA C 45.945 0.5 1 962 97 97 GLY N N 111.464 0.5 1 963 98 98 GLU H H 8.010 0.05 1 964 98 98 GLU HA H 4.471 0.05 1 965 98 98 GLU HB2 H 1.87 0.05 2 966 98 98 GLU HB3 H 1.973 0.05 2 967 98 98 GLU HG2 H 2.414 0.05 2 968 98 98 GLU HG3 H 2.210 0.05 2 969 98 98 GLU CA C 54.73 0.5 1 970 98 98 GLU CB C 30.719 0.5 1 971 98 98 GLU CG C 33.35 0.5 1 972 98 98 GLU N N 118.563 0.5 1 973 99 99 ASP H H 8.68 0.05 1 974 99 99 ASP HA H 4.612 0.05 1 975 99 99 ASP HB2 H 2.607 0.05 2 976 99 99 ASP HB3 H 2.772 0.05 2 977 99 99 ASP CA C 54.451 0.5 1 978 99 99 ASP CB C 39.540 0.5 1 979 99 99 ASP N N 122.219 0.5 1 980 100 100 VAL H H 8.215 0.05 1 981 100 100 VAL HA H 4.495 0.05 1 982 100 100 VAL HB H 1.973 0.05 1 983 100 100 VAL HG1 H 0.827 0.05 2 984 100 100 VAL HG2 H 0.589 0.05 2 985 100 100 VAL CA C 60.920 0.5 1 986 100 100 VAL CB C 34.15 0.5 1 987 100 100 VAL CG1 C 20.63 0.5 2 988 100 100 VAL CG2 C 21.166 0.5 2 989 100 100 VAL N N 123.901 0.5 1 990 101 101 LYS H H 8.600 0.05 1 991 101 101 LYS HA H 5.112 0.05 1 992 101 101 LYS HB2 H 1.761 0.05 2 993 101 101 LYS HB3 H 1.761 0.05 2 994 101 101 LYS HD2 H 1.60 0.05 2 995 101 101 LYS HD3 H 1.60 0.05 2 996 101 101 LYS HE2 H 2.868 0.05 2 997 101 101 LYS HE3 H 2.868 0.05 2 998 101 101 LYS HG2 H 1.226 0.05 2 999 101 101 LYS HG3 H 1.372 0.05 2 1000 101 101 LYS CA C 54.718 0.5 1 1001 101 101 LYS CB C 35.326 0.5 1 1002 101 101 LYS CD C 29.400 0.5 1 1003 101 101 LYS CE C 41.984 0.5 1 1004 101 101 LYS CG C 24.826 0.5 1 1005 101 101 LYS N N 126.635 0.5 1 1006 102 102 VAL H H 9.209 0.05 1 1007 102 102 VAL HA H 5.405 0.05 1 1008 102 102 VAL HB H 1.850 0.05 1 1009 102 102 VAL HG1 H 0.894 0.05 2 1010 102 102 VAL HG2 H 0.894 0.05 2 1011 102 102 VAL CA C 59.95 0.5 1 1012 102 102 VAL CB C 34.42 0.5 1 1013 102 102 VAL CG1 C 21.47 0.5 2 1014 102 102 VAL CG2 C 21.87 0.5 2 1015 102 102 VAL N N 125.573 0.5 1 1016 103 103 ILE H H 8.968 0.05 1 1017 103 103 ILE HA H 4.671 0.05 1 1018 103 103 ILE HB H 1.66 0.05 1 1019 103 103 ILE HD1 H 0.809 0.05 1 1020 103 103 ILE HG12 H 1.071 0.05 2 1021 103 103 ILE HG13 H 1.414 0.05 2 1022 103 103 ILE HG2 H 0.9126 0.05 1 1023 103 103 ILE CA C 59.79 0.5 1 1024 103 103 ILE CB C 42.522 0.5 1 1025 103 103 ILE CD1 C 14.296 0.5 1 1026 103 103 ILE CG1 C 28.072 0.5 1 1027 103 103 ILE CG2 C 18.25 0.5 1 1028 103 103 ILE N N 125.593 0.5 1 1029 104 104 LEU H H 9.017 0.05 1 1030 104 104 LEU HA H 5.361 0.05 1 1031 104 104 LEU HB2 H 1.983 0.05 2 1032 104 104 LEU HB3 H 1.036 0.05 2 1033 104 104 LEU HD1 H 1.073 0.05 2 1034 104 104 LEU HD2 H 1.073 0.05 2 1035 104 104 LEU HG H 0.924 0.05 1 1036 104 104 LEU CA C 52.8 0.5 1 1037 104 104 LEU CB C 46.2 0.5 1 1038 104 104 LEU CD1 C 23.5 0.5 2 1039 104 104 LEU CD2 C 23.5 0.5 2 1040 104 104 LEU CG C 26.630 0.5 1 1041 104 104 LEU N N 127.791 0.5 1 1042 105 105 LYS H H 9.674 0.05 1 1043 105 105 LYS HA H 5.194 0.05 1 1044 105 105 LYS HB2 H 1.712 0.05 2 1045 105 105 LYS HB3 H 1.436 0.05 2 1046 105 105 LYS HD2 H 1.477 0.05 2 1047 105 105 LYS HD3 H 1.582 0.05 2 1048 105 105 LYS HE2 H 2.764 0.05 2 1049 105 105 LYS HE3 H 2.764 0.05 2 1050 105 105 LYS HG2 H 1.256 0.05 2 1051 105 105 LYS HG3 H 0.919 0.05 2 1052 105 105 LYS CA C 53.78 0.5 1 1053 105 105 LYS CB C 36.33 0.5 1 1054 105 105 LYS CD C 29.64 0.5 1 1055 105 105 LYS CE C 41.6 0.5 1 1056 105 105 LYS CG C 25.12 0.5 1 1057 105 105 LYS N N 126.536 0.5 1 1058 106 106 ASN H H 7.774 0.05 1 1059 106 106 ASN HA H 2.714 0.05 1 1060 106 106 ASN HB2 H 2.714 0.05 2 1061 106 106 ASN HB3 H 1.388 0.05 2 1062 106 106 ASN HD21 H 7.449 0.05 2 1063 106 106 ASN HD22 H 7.383 0.05 2 1064 106 106 ASN CA C 49.53 0.5 1 1065 106 106 ASN CB C 36.94 0.5 1 1066 106 106 ASN N N 116.550 0.5 1 1067 106 106 ASN ND2 N 112.3 0.5 1 1068 107 107 SER H H 6.988 0.05 1 1069 107 107 SER HA H 4.092 0.05 1 1070 107 107 SER HB2 H 4.151 0.05 2 1071 107 107 SER HB3 H 4.151 0.05 2 1072 107 107 SER CA C 60.49 0.5 1 1073 107 107 SER CB C 62.51 0.5 1 1074 107 107 SER N N 112.4 0.5 1 1075 108 108 GLN H H 7.414 0.05 1 1076 108 108 GLN HA H 4.404 0.05 1 1077 108 108 GLN HB2 H 1.89 0.05 2 1078 108 108 GLN HB3 H 2.238 0.05 2 1079 108 108 GLN HE21 H 6.780 0.05 2 1080 108 108 GLN HE22 H 7.445 0.05 2 1081 108 108 GLN HG2 H 2.297 0.05 2 1082 108 108 GLN HG3 H 2.256 0.05 2 1083 108 108 GLN CA C 55.47 0.5 1 1084 108 108 GLN CB C 28.4 0.5 1 1085 108 108 GLN CG C 34.543 0.5 1 1086 108 108 GLN N N 119.000 0.5 1 1087 108 108 GLN NE2 N 112.6 0.5 1 1088 109 109 GLY H H 7.835 0.05 1 1089 109 109 GLY HA2 H 4.136 0.05 2 1090 109 109 GLY HA3 H 3.530 0.05 2 1091 109 109 GLY CA C 45.549 0.5 1 1092 109 109 GLY N N 107.333 0.5 1 1093 110 110 GLU H H 7.562 0.05 1 1094 110 110 GLU HA H 4.209 0.05 1 1095 110 110 GLU HB2 H 1.734 0.05 2 1096 110 110 GLU HB3 H 1.731 0.05 2 1097 110 110 GLU HG2 H 2.080 0.05 2 1098 110 110 GLU HG3 H 2.085 0.05 2 1099 110 110 GLU CA C 54.32 0.5 1 1100 110 110 GLU CB C 29.760 0.5 1 1101 110 110 GLU CG C 35.231 0.5 1 1102 110 110 GLU N N 120.137 0.5 1 1103 111 111 GLU H H 8.799 0.05 1 1104 111 111 GLU HA H 4.194 0.05 1 1105 111 111 GLU HB2 H 1.952 0.05 2 1106 111 111 GLU HB3 H 1.862 0.05 2 1107 111 111 GLU HG2 H 2.295 0.05 2 1108 111 111 GLU HG3 H 1.979 0.05 2 1109 111 111 GLU CA C 57.16 0.5 1 1110 111 111 GLU CB C 29.175 0.5 1 1111 111 111 GLU CG C 35.45 0.5 1 1112 111 111 GLU N N 123.867 0.5 1 1113 112 112 VAL H H 9.093 0.05 1 1114 112 112 VAL HA H 4.330 0.05 1 1115 112 112 VAL HB H 2.03 0.05 1 1116 112 112 VAL HG1 H 0.524 0.05 2 1117 112 112 VAL HG2 H 0.851 0.05 2 1118 112 112 VAL CA C 61.529 0.5 1 1119 112 112 VAL CB C 33.23 0.5 1 1120 112 112 VAL CG1 C 19.357 0.5 2 1121 112 112 VAL CG2 C 21.273 0.5 2 1122 112 112 VAL N N 122.642 0.5 1 1123 113 113 ALA H H 7.793 0.05 1 1124 113 113 ALA HA H 4.770 0.05 1 1125 113 113 ALA HB H 1.573 0.05 1 1126 113 113 ALA CA C 52.449 0.5 1 1127 113 113 ALA CB C 22.4 0.5 1 1128 113 113 ALA N N 121.070 0.5 1 1129 114 114 GLN H H 8.45 0.05 1 1130 114 114 GLN HA H 5.404 0.05 1 1131 114 114 GLN HB2 H 2.050 0.05 2 1132 114 114 GLN HB3 H 2.120 0.05 2 1133 114 114 GLN HE21 H 6.739 0.05 2 1134 114 114 GLN HE22 H 7.806 0.05 2 1135 114 114 GLN HG2 H 2.299 0.05 2 1136 114 114 GLN HG3 H 2.215 0.05 2 1137 114 114 GLN CA C 54.83 0.5 1 1138 114 114 GLN CB C 32.307 0.5 1 1139 114 114 GLN CG C 32.54 0.5 1 1140 114 114 GLN N N 115.851 0.5 1 1141 114 114 GLN NE2 N 112.00 0.5 1 1142 115 115 ARG H H 8.989 0.05 1 1143 115 115 ARG HA H 4.555 0.05 1 1144 115 115 ARG HB2 H 1.467 0.05 2 1145 115 115 ARG HB3 H 2.007 0.05 2 1146 115 115 ARG HD2 H 2.986 0.05 2 1147 115 115 ARG HD3 H 3.219 0.05 2 1148 115 115 ARG HG2 H 1.847 0.05 2 1149 115 115 ARG HG3 H 1.610 0.05 2 1150 115 115 ARG CA C 56.35 0.5 1 1151 115 115 ARG CB C 33.73 0.5 1 1152 115 115 ARG CD C 43.170 0.5 1 1153 115 115 ARG CG C 28.167 0.5 1 1154 115 115 ARG N N 122.920 0.5 1 1155 116 116 SER H H 8.511 0.05 1 1156 116 116 SER HA H 5.756 0.05 1 1157 116 116 SER HB2 H 3.838 0.05 2 1158 116 116 SER HB3 H 3.888 0.05 2 1159 116 116 SER CA C 56.4 0.5 1 1160 116 116 SER CB C 65.77 0.5 1 1161 116 116 SER N N 119.807 0.5 1 1162 117 117 THR H H 8.801 0.05 1 1163 117 117 THR HA H 4.378 0.05 1 1164 117 117 THR HB H 4.23 0.05 1 1165 117 117 THR HG2 H 1.242 0.05 1 1166 117 117 THR CA C 62.16 0.5 1 1167 117 117 THR CB C 70.01 0.5 1 1168 117 117 THR CG2 C 22.753 0.5 1 1169 117 117 THR N N 116.435 0.5 1 1170 118 118 VAL H H 8.165 0.05 1 1171 118 118 VAL HA H 4.227 0.05 1 1172 118 118 VAL HB H 1.959 0.05 1 1173 118 118 VAL HG1 H 0.876 0.05 2 1174 118 118 VAL HG2 H 0.876 0.05 2 1175 118 118 VAL CA C 61.32 0.5 1 1176 118 118 VAL CB C 32.931 0.5 1 1177 118 118 VAL CG1 C 20.585 0.5 2 1178 118 118 VAL CG2 C 20.585 0.5 2 1179 118 118 VAL N N 122.111 0.5 1 1180 119 119 PHE H H 8.58 0.05 1 1181 119 119 PHE HA H 4.655 0.05 1 1182 119 119 PHE HB2 H 3.08 0.05 2 1183 119 119 PHE HB3 H 2.97 0.05 2 1184 119 119 PHE HD1 H 7.268 0.05 3 1185 119 119 PHE HD2 H 7.268 0.05 3 1186 119 119 PHE HE1 H 7.36 0.05 3 1187 119 119 PHE HE2 H 7.36 0.05 3 1188 119 119 PHE CA C 57.52 0.5 1 1189 119 119 PHE CB C 39.55 0.5 1 1190 119 119 PHE CD1 C 131.8 0.5 3 1191 119 119 PHE CD2 C 131.8 0.5 3 1192 119 119 PHE CE1 C 131.8 0.5 3 1193 119 119 PHE CE2 C 131.8 0.5 3 1194 119 119 PHE N N 126.006 0.5 1 1195 120 120 LYS H H 8.346 0.05 1 1196 120 120 LYS HA H 4.432 0.05 1 1197 120 120 LYS HB2 H 1.748 0.05 2 1198 120 120 LYS HB3 H 1.834 0.05 2 1199 120 120 LYS HD2 H 1.664 0.05 2 1200 120 120 LYS HD3 H 1.664 0.05 2 1201 120 120 LYS HE2 H 2.973 0.05 2 1202 120 120 LYS HE3 H 2.976 0.05 2 1203 120 120 LYS HG2 H 1.398 0.05 2 1204 120 120 LYS HG3 H 1.434 0.05 2 1205 120 120 LYS CA C 55.74 0.5 1 1206 120 120 LYS CB C 33.29 0.5 1 1207 120 120 LYS CD C 29.190 0.5 1 1208 120 120 LYS CE C 42.102 0.5 1 1209 120 120 LYS CG C 24.83 0.5 1 1210 120 120 LYS N N 124.095 0.5 1 1211 121 121 THR H H 8.294 0.05 1 1212 121 121 THR HA H 4.394 0.05 1 1213 121 121 THR HB H 4.293 0.05 1 1214 121 121 THR HG2 H 1.223 0.05 1 1215 121 121 THR CA C 61.61 0.5 1 1216 121 121 THR CB C 69.64 0.5 1 1217 121 121 THR CG2 C 21.593 0.5 1 1218 121 121 THR N N 116.359 0.5 1 1219 122 122 THR H H 7.809 0.05 1 1220 122 122 THR HA H 4.17 0.05 1 1221 122 122 THR HB H 4.27 0.05 1 1222 122 122 THR HG2 H 1.193 0.05 1 1223 122 122 THR CA C 62.83 0.5 1 1224 122 122 THR CB C 70.30 0.5 1 1225 122 122 THR CG2 C 21.764 0.5 1 1226 122 122 THR N N 121.0 0.5 1 stop_ save_