data_19646 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the major factor VIII binding region on von Willebrand factor ; _BMRB_accession_number 19646 _BMRB_flat_file_name bmr19646.str _Entry_type original _Submission_date 2013-12-02 _Accession_date 2013-12-02 _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 Shiltagh Nuha . . 2 Kirkpatrick John . . 3 Cabrita Lisa . . 4 McKinnon Tom . . 5 Thalassinos Konstantinos . . 6 Tuddenham Edward . . 7 Hansen Flemming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 287 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-30 update BMRB 'update entry citation' 2014-04-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the major factor VIII binding region on von Willebrand factor.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24700780 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shiltagh Nuha . . 2 Kirkpatrick John . . 3 Cabrita Lisa D. . 4 McKinnon Tom A.J. . 5 Thalassinos Konstantinos . . 6 Tuddenham Edward G.D. . 7 Hansen 'D. Flemming' . . stop_ _Journal_abbreviation Blood _Journal_name_full Blood _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'major factor VIII binding region on von Willebrand factor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'major factor VIII binding region on von Willebrand factor' $VWF_TIL-E 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_VWF_TIL-E _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VWF_TIL-E _Molecular_mass 11351.283 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GAMGSCRPPMVKLVCPADNL RAEGLECTKTCQNYDLECMS MGCVSGCLCPPGMVRHENRC VALERCPCFHQGKEYAPGET VKIGCNTCVCRDRKWNCTDH VCD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 SER 6 6 CYS 7 7 ARG 8 8 PRO 9 9 PRO 10 10 MET 11 11 VAL 12 12 LYS 13 13 LEU 14 14 VAL 15 15 CYS 16 16 PRO 17 17 ALA 18 18 ASP 19 19 ASN 20 20 LEU 21 21 ARG 22 22 ALA 23 23 GLU 24 24 GLY 25 25 LEU 26 26 GLU 27 27 CYS 28 28 THR 29 29 LYS 30 30 THR 31 31 CYS 32 32 GLN 33 33 ASN 34 34 TYR 35 35 ASP 36 36 LEU 37 37 GLU 38 38 CYS 39 39 MET 40 40 SER 41 41 MET 42 42 GLY 43 43 CYS 44 44 VAL 45 45 SER 46 46 GLY 47 47 CYS 48 48 LEU 49 49 CYS 50 50 PRO 51 51 PRO 52 52 GLY 53 53 MET 54 54 VAL 55 55 ARG 56 56 HIS 57 57 GLU 58 58 ASN 59 59 ARG 60 60 CYS 61 61 VAL 62 62 ALA 63 63 LEU 64 64 GLU 65 65 ARG 66 66 CYS 67 67 PRO 68 68 CYS 69 69 PHE 70 70 HIS 71 71 GLN 72 72 GLY 73 73 LYS 74 74 GLU 75 75 TYR 76 76 ALA 77 77 PRO 78 78 GLY 79 79 GLU 80 80 THR 81 81 VAL 82 82 LYS 83 83 ILE 84 84 GLY 85 85 CYS 86 86 ASN 87 87 THR 88 88 CYS 89 89 VAL 90 90 CYS 91 91 ARG 92 92 ASP 93 93 ARG 94 94 LYS 95 95 TRP 96 96 ASN 97 97 CYS 98 98 THR 99 99 ASP 100 100 HIS 101 101 VAL 102 102 CYS 103 103 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 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 2MHP "Solution Structure Of The Major Factor Viii Binding Region On Von Willebrand Factor" 100.00 103 100.00 100.00 5.83e-68 PDB 2MHQ "Solution Structure Of The Major Factor Viii Binding Region On Von Willebrand Factor" 100.00 103 100.00 100.00 5.83e-68 GB AAB59512 "von Willebrand factor prepropeptide, partial [Homo sapiens]" 96.12 2074 96.97 96.97 3.03e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VWF_TIL-E human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $VWF_TIL-E 'recombinant technology' . Escherichia coli K12 Shuffle pET32b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample for assignment and 15N-NOESY at 600 MHz' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Partially 13C-labelled sample for stereospecific methyl assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM '[U-10% 13C]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N sample for relaxation at 600 MHz' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample for 13C NOESY at 700 MHz' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '15N sample for relaxation dispersion at 500 and 700 MHz' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample for isotropic splittings at 500 MHz' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample in phage for aligned splittings at 500 MHz' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Pf1 phage' 5 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details '13C/15N sample in PEG for aligned splittings at 500 MHz' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VWF_TIL-E 300 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'pentaethylene glycol dodecyl ether' 2 '% w/v' 'natural abundance' n-hexanol 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_NMRPipe _Saveframe_category software _Name NMRPipe _Version . 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 . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_15N_HSQC-NOESY-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N HSQC-NOESY-15N HSQC' _Sample_label $sample_1 save_ save_3D_HN(CACO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CACO)NH' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_2D_constant-time_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D constant-time 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_{1H}15N_steady-state_NOE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H}15N steady-state NOE' _Sample_label $sample_3 save_ save_15N_R1rho_relaxation_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1rho relaxation' _Sample_label $sample_3 save_ save_15N_R1_relaxation_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1 relaxation' _Sample_label $sample_3 save_ save_15N_R2-CPMG_relaxation_dispersion_16 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2-CPMG relaxation dispersion' _Sample_label $sample_5 save_ save_15N_R2-CPMG_relaxation_dispersion_17 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2-CPMG relaxation dispersion' _Sample_label $sample_5 save_ save_2D_IPAP-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-15N HSQC' _Sample_label $sample_6 save_ save_2D_IPAP-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-15N HSQC' _Sample_label $sample_7 save_ save_2D_IPAP-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-15N HSQC' _Sample_label $sample_8 save_ save_2D_IPAP-E.COSY-15N_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-E.COSY-15N HSQC' _Sample_label $sample_6 save_ save_2D_IPAP-E.COSY-15N_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-E.COSY-15N HSQC' _Sample_label $sample_8 save_ save_3D_IPAP-HNCO(J-CA)_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP-HNCO(J-CA)' _Sample_label $sample_6 save_ save_3D_IPAP-HNCO(J-CA)_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP-HNCO(J-CA)' _Sample_label $sample_8 save_ save_3D_HN(CO)CA(J-CB)_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA(J-CB)' _Sample_label $sample_6 save_ save_3D_HN(CO)CA(J-CB)_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA(J-CB)' _Sample_label $sample_8 save_ save_3D_IPAP-(HA)CA(CO)NH_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP-(HA)CA(CO)NH' _Sample_label $sample_6 save_ save_3D_IPAP-(HA)CA(CO)NH_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP-(HA)CA(CO)NH' _Sample_label $sample_8 save_ save_2D_1H-15N_HSQC_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_constant-time_1H-13C_HSQC_31 _Saveframe_category NMR_applied_experiment _Experiment_name '2D constant-time 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_32 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_constant-time_1H-13C_HSQC_33 _Saveframe_category NMR_applied_experiment _Experiment_name '2D constant-time 1H-13C HSQC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . 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 water C 13 protons ppm 4.773 internal indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D 15N HSQC-NOESY-15N HSQC' '3D HN(CACO)NH' '3D (H)CC(CO)NH' '3D H(CCCO)NH' '3D H(C)CH-TOCSY' '2D constant-time 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'major factor VIII binding region on von Willebrand factor' _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 2 2 ALA HA H 4.314 0.003 1 2 2 2 ALA HB H 1.369 0.003 1 3 2 2 ALA CA C 52.571 0.037 1 4 2 2 ALA CB C 19.315 0.000 1 5 3 3 MET HA H 4.438 0.003 1 6 3 3 MET HB2 H 2.072 0.001 2 7 3 3 MET HB3 H 2.021 0.001 2 8 3 3 MET HG2 H 2.602 0.004 2 9 3 3 MET HG3 H 2.535 0.004 2 10 3 3 MET HE H 2.061 0.000 1 11 3 3 MET CA C 55.752 0.019 1 12 3 3 MET CB C 32.785 0.045 1 13 3 3 MET CG C 32.024 0.032 1 14 3 3 MET CE C 16.977 0.000 1 15 6 6 CYS H H 8.184 0.000 1 16 6 6 CYS N N 123.547 0.000 1 17 8 8 PRO HA H 4.565 0.000 1 18 8 8 PRO HB2 H 2.323 0.000 2 19 8 8 PRO HB3 H 1.922 0.000 2 20 8 8 PRO HD2 H 3.791 0.003 2 21 8 8 PRO HD3 H 3.555 0.008 2 22 8 8 PRO CA C 62.078 0.000 1 23 8 8 PRO CB C 30.636 0.004 1 24 8 8 PRO CD C 50.454 0.002 1 25 9 9 PRO HA H 4.564 0.005 1 26 9 9 PRO HB2 H 2.305 0.007 2 27 9 9 PRO HB3 H 2.152 0.005 2 28 9 9 PRO HG2 H 2.008 0.002 2 29 9 9 PRO HG3 H 1.437 0.009 2 30 9 9 PRO HD2 H 3.524 0.004 2 31 9 9 PRO HD3 H 3.480 0.003 2 32 9 9 PRO CA C 64.007 0.019 1 33 9 9 PRO CB C 33.632 0.063 1 34 9 9 PRO CG C 24.545 0.037 1 35 9 9 PRO CD C 49.539 0.037 1 36 10 10 MET H H 8.759 0.003 1 37 10 10 MET HA H 4.346 0.005 1 38 10 10 MET HB2 H 2.056 0.004 2 39 10 10 MET HB3 H 1.782 0.004 2 40 10 10 MET HG2 H 2.725 0.005 2 41 10 10 MET HG3 H 2.271 0.004 2 42 10 10 MET HE H 1.928 0.001 1 43 10 10 MET CA C 57.932 0.046 1 44 10 10 MET CB C 33.859 0.055 1 45 10 10 MET CG C 34.256 0.059 1 46 10 10 MET CE C 18.044 0.031 1 47 10 10 MET N N 123.176 0.055 1 48 11 11 VAL H H 8.855 0.008 1 49 11 11 VAL HA H 4.301 0.003 1 50 11 11 VAL HB H 1.974 0.004 1 51 11 11 VAL HG1 H 0.887 0.003 2 52 11 11 VAL HG2 H 0.825 0.007 2 53 11 11 VAL CA C 59.732 0.009 1 54 11 11 VAL CB C 35.145 0.041 1 55 11 11 VAL CG1 C 21.357 0.035 2 56 11 11 VAL CG2 C 19.573 0.105 2 57 11 11 VAL N N 116.266 0.041 1 58 12 12 LYS H H 8.448 0.004 1 59 12 12 LYS HA H 4.371 0.007 1 60 12 12 LYS HB2 H 1.770 0.006 2 61 12 12 LYS HB3 H 1.605 0.005 2 62 12 12 LYS HG2 H 1.242 0.006 2 63 12 12 LYS HG3 H 1.210 0.003 2 64 12 12 LYS CA C 56.715 0.031 1 65 12 12 LYS CB C 33.170 0.042 1 66 12 12 LYS CG C 25.207 0.045 1 67 12 12 LYS N N 125.383 0.034 1 68 13 13 LEU H H 9.145 0.006 1 69 13 13 LEU HA H 4.549 0.005 1 70 13 13 LEU HB2 H 1.919 0.007 2 71 13 13 LEU HB3 H 1.498 0.006 2 72 13 13 LEU HG H 1.592 0.004 1 73 13 13 LEU HD1 H 0.865 0.003 2 74 13 13 LEU HD2 H 0.901 0.002 2 75 13 13 LEU CA C 54.112 0.019 1 76 13 13 LEU CB C 43.288 0.034 1 77 13 13 LEU CG C 28.227 0.037 1 78 13 13 LEU CD1 C 24.974 0.043 2 79 13 13 LEU CD2 C 25.383 0.035 2 80 13 13 LEU N N 132.136 0.042 1 81 14 14 VAL H H 8.578 0.006 1 82 14 14 VAL HA H 4.149 0.008 1 83 14 14 VAL HB H 1.931 0.003 1 84 14 14 VAL HG1 H 0.860 0.004 2 85 14 14 VAL HG2 H 0.864 0.005 2 86 14 14 VAL CA C 61.132 0.036 1 87 14 14 VAL CB C 32.365 0.006 1 88 14 14 VAL CG1 C 20.987 0.039 2 89 14 14 VAL CG2 C 20.981 0.008 2 90 14 14 VAL N N 127.590 0.038 1 91 15 15 CYS H H 8.643 0.004 1 92 15 15 CYS HA H 4.291 0.005 1 93 15 15 CYS HB2 H 2.962 0.006 2 94 15 15 CYS HB3 H 2.691 0.007 2 95 15 15 CYS CA C 56.014 0.000 1 96 15 15 CYS CB C 40.082 0.029 1 97 15 15 CYS N N 129.201 0.025 1 98 16 16 PRO HA H 4.497 0.003 1 99 16 16 PRO HB2 H 2.290 0.011 2 100 16 16 PRO HB3 H 2.100 0.005 2 101 16 16 PRO HG2 H 2.154 0.012 2 102 16 16 PRO HG3 H 2.062 0.013 2 103 16 16 PRO HD2 H 3.801 0.008 2 104 16 16 PRO HD3 H 3.613 0.007 2 105 16 16 PRO CA C 62.350 0.034 1 106 16 16 PRO CB C 32.151 0.045 1 107 16 16 PRO CG C 27.459 0.041 1 108 16 16 PRO CD C 50.442 0.012 1 109 17 17 ALA H H 8.553 0.015 1 110 17 17 ALA HA H 4.120 0.004 1 111 17 17 ALA HB H 1.376 0.004 1 112 17 17 ALA CA C 53.417 0.060 1 113 17 17 ALA CB C 18.882 0.151 1 114 17 17 ALA N N 124.507 0.052 1 115 18 18 ASP H H 8.116 0.005 1 116 18 18 ASP HA H 4.505 0.004 1 117 18 18 ASP HB2 H 2.748 0.005 2 118 18 18 ASP HB3 H 2.635 0.004 2 119 18 18 ASP CA C 53.654 0.012 1 120 18 18 ASP CB C 40.387 0.050 1 121 18 18 ASP N N 114.322 0.035 1 122 19 19 ASN H H 7.669 0.005 1 123 19 19 ASN HA H 4.656 0.007 1 124 19 19 ASN HB2 H 2.809 0.004 2 125 19 19 ASN HB3 H 2.813 0.000 2 126 19 19 ASN HD21 H 7.623 0.005 1 127 19 19 ASN HD22 H 6.892 0.002 1 128 19 19 ASN CA C 53.230 0.034 1 129 19 19 ASN CB C 38.076 0.028 1 130 19 19 ASN N N 115.834 0.004 1 131 19 19 ASN ND2 N 111.505 0.026 1 132 20 20 LEU HA H 4.287 0.005 1 133 20 20 LEU HB2 H 1.659 0.002 2 134 20 20 LEU HB3 H 1.596 0.003 2 135 20 20 LEU HD1 H 0.918 0.008 2 136 20 20 LEU HD2 H 0.847 0.006 2 137 20 20 LEU CA C 55.807 0.021 1 138 20 20 LEU CB C 41.758 0.035 1 139 20 20 LEU CD1 C 25.022 0.002 2 140 20 20 LEU CD2 C 23.143 0.040 2 141 21 21 ARG H H 7.897 0.002 1 142 21 21 ARG HA H 4.303 0.004 1 143 21 21 ARG HB2 H 1.946 0.004 2 144 21 21 ARG HB3 H 1.736 0.004 2 145 21 21 ARG HG2 H 1.642 0.003 2 146 21 21 ARG HG3 H 1.540 0.005 2 147 21 21 ARG HD2 H 3.180 0.003 2 148 21 21 ARG HD3 H 3.182 0.000 2 149 21 21 ARG CA C 55.632 0.020 1 150 21 21 ARG CB C 29.732 0.032 1 151 21 21 ARG CG C 27.129 0.031 1 152 21 21 ARG CD C 43.128 0.046 1 153 21 21 ARG N N 117.867 0.042 1 154 22 22 ALA H H 7.345 0.012 1 155 22 22 ALA HA H 4.215 0.003 1 156 22 22 ALA HB H 1.349 0.006 1 157 22 22 ALA CA C 52.261 0.046 1 158 22 22 ALA CB C 20.466 0.035 1 159 22 22 ALA N N 123.746 0.007 1 160 23 23 GLU H H 8.061 0.008 1 161 23 23 GLU HA H 4.542 0.009 1 162 23 23 GLU HB2 H 2.273 0.001 2 163 23 23 GLU HB3 H 1.885 0.010 2 164 23 23 GLU HG2 H 2.131 0.017 2 165 23 23 GLU HG3 H 1.710 0.005 2 166 23 23 GLU CA C 56.544 0.050 1 167 23 23 GLU N N 119.157 0.039 1 168 25 25 LEU HA H 4.315 0.003 1 169 25 25 LEU HB2 H 1.666 0.000 2 170 25 25 LEU HB3 H 1.576 0.000 2 171 25 25 LEU HG H 1.600 0.000 1 172 25 25 LEU HD1 H 0.895 0.001 2 173 25 25 LEU HD2 H 0.835 0.001 2 174 25 25 LEU CA C 55.313 0.013 1 175 25 25 LEU CB C 42.152 0.007 1 176 25 25 LEU CG C 26.986 0.000 1 177 25 25 LEU CD1 C 25.081 0.002 2 178 25 25 LEU CD2 C 23.503 0.008 2 179 26 26 GLU H H 8.165 0.004 1 180 26 26 GLU N N 121.770 0.058 1 181 28 28 THR HB H 4.085 0.002 1 182 28 28 THR HG2 H 1.224 0.003 1 183 28 28 THR CB C 70.366 0.016 1 184 28 28 THR CG2 C 21.424 0.019 1 185 29 29 LYS H H 8.762 0.005 1 186 29 29 LYS HA H 5.059 0.004 1 187 29 29 LYS HB2 H 1.863 0.002 2 188 29 29 LYS HB3 H 1.845 0.003 2 189 29 29 LYS HG2 H 1.655 0.003 2 190 29 29 LYS HG3 H 1.621 0.004 2 191 29 29 LYS HE2 H 2.925 0.004 2 192 29 29 LYS HE3 H 2.928 0.000 2 193 29 29 LYS CA C 54.874 0.015 1 194 29 29 LYS CB C 34.598 0.032 1 195 29 29 LYS CG C 24.691 0.015 1 196 29 29 LYS CE C 42.477 0.027 1 197 29 29 LYS N N 128.269 0.040 1 198 30 30 THR H H 9.410 0.004 1 199 30 30 THR HA H 5.450 0.006 1 200 30 30 THR HB H 4.953 0.006 1 201 30 30 THR HG2 H 1.217 0.003 1 202 30 30 THR CA C 58.958 0.026 1 203 30 30 THR CB C 72.724 0.039 1 204 30 30 THR CG2 C 21.387 0.034 1 205 30 30 THR N N 116.019 0.037 1 206 31 31 CYS H H 8.587 0.005 1 207 31 31 CYS HA H 4.376 0.003 1 208 31 31 CYS HB2 H 3.181 0.003 2 209 31 31 CYS HB3 H 3.034 0.005 2 210 31 31 CYS CA C 57.480 0.072 1 211 31 31 CYS CB C 36.316 0.037 1 212 31 31 CYS N N 115.821 0.026 1 213 32 32 GLN H H 8.303 0.004 1 214 32 32 GLN HA H 4.127 0.003 1 215 32 32 GLN HB2 H 1.945 0.004 2 216 32 32 GLN HB3 H 1.863 0.003 2 217 32 32 GLN HG2 H 2.155 0.007 2 218 32 32 GLN HG3 H 2.162 0.001 2 219 32 32 GLN HE21 H 7.329 0.004 1 220 32 32 GLN HE22 H 6.751 0.002 1 221 32 32 GLN CA C 58.102 0.038 1 222 32 32 GLN CB C 29.341 0.052 1 223 32 32 GLN CG C 34.424 0.065 1 224 32 32 GLN N N 115.926 0.043 1 225 32 32 GLN NE2 N 111.938 0.031 1 226 33 33 ASN H H 7.925 0.006 1 227 33 33 ASN HA H 4.760 0.006 1 228 33 33 ASN HB2 H 3.316 0.007 2 229 33 33 ASN HB3 H 2.628 0.006 2 230 33 33 ASN HD21 H 7.396 0.005 1 231 33 33 ASN HD22 H 7.010 0.009 1 232 33 33 ASN CA C 51.927 0.000 1 233 33 33 ASN CB C 39.325 0.039 1 234 33 33 ASN N N 117.107 0.053 1 235 33 33 ASN ND2 N 108.104 0.062 1 236 34 34 TYR H H 7.310 0.003 1 237 34 34 TYR HA H 3.885 0.007 1 238 34 34 TYR HB2 H 3.384 0.004 2 239 34 34 TYR HB3 H 2.739 0.007 2 240 34 34 TYR HD1 H 6.952 0.005 3 241 34 34 TYR HD2 H 6.952 0.005 3 242 34 34 TYR HE1 H 6.702 0.003 3 243 34 34 TYR HE2 H 6.702 0.003 3 244 34 34 TYR CA C 63.779 0.033 1 245 34 34 TYR CB C 39.078 0.046 1 246 34 34 TYR CD1 C 133.344 0.060 3 247 34 34 TYR CD2 C 133.344 0.060 3 248 34 34 TYR CE1 C 118.227 0.087 3 249 34 34 TYR CE2 C 118.227 0.087 3 250 34 34 TYR N N 120.190 0.033 1 251 35 35 ASP H H 8.291 0.003 1 252 35 35 ASP HA H 4.507 0.003 1 253 35 35 ASP HB2 H 2.793 0.010 2 254 35 35 ASP HB3 H 2.472 0.003 2 255 35 35 ASP CA C 54.482 0.063 1 256 35 35 ASP CB C 41.078 0.046 1 257 35 35 ASP N N 113.579 0.032 1 258 36 36 LEU H H 7.787 0.004 1 259 36 36 LEU HA H 4.406 0.004 1 260 36 36 LEU HB2 H 1.742 0.004 2 261 36 36 LEU HB3 H 1.490 0.003 2 262 36 36 LEU HG H 1.566 0.004 1 263 36 36 LEU HD1 H 0.912 0.004 2 264 36 36 LEU HD2 H 0.813 0.005 2 265 36 36 LEU CA C 53.959 0.018 1 266 36 36 LEU CB C 42.569 0.050 1 267 36 36 LEU CG C 26.865 0.017 1 268 36 36 LEU CD1 C 25.304 0.021 2 269 36 36 LEU CD2 C 22.659 0.026 2 270 36 36 LEU N N 120.878 0.042 1 271 37 37 GLU H H 8.490 0.005 1 272 37 37 GLU HA H 4.120 0.005 1 273 37 37 GLU HB2 H 1.909 0.001 2 274 37 37 GLU HB3 H 1.863 0.003 2 275 37 37 GLU HG2 H 2.241 0.004 2 276 37 37 GLU HG3 H 2.168 0.002 2 277 37 37 GLU CA C 56.295 0.037 1 278 37 37 GLU CB C 30.252 0.013 1 279 37 37 GLU CG C 36.298 0.023 1 280 37 37 GLU N N 122.509 0.035 1 281 39 39 MET HA H 4.588 0.009 1 282 39 39 MET HB2 H 2.008 0.001 2 283 39 39 MET HB3 H 1.925 0.001 2 284 39 39 MET HG2 H 2.498 0.001 2 285 39 39 MET HG3 H 2.414 0.002 2 286 39 39 MET CA C 54.180 0.000 1 287 39 39 MET CB C 31.754 0.009 1 288 39 39 MET CG C 32.049 0.002 1 289 40 40 SER H H 8.374 0.005 1 290 40 40 SER HA H 4.288 0.002 1 291 40 40 SER HB2 H 3.924 0.005 2 292 40 40 SER HB3 H 3.698 0.002 2 293 40 40 SER CA C 58.207 0.030 1 294 40 40 SER CB C 63.324 0.018 1 295 40 40 SER N N 118.194 0.028 1 296 41 41 MET HA H 4.677 0.001 1 297 41 41 MET HG2 H 2.687 0.000 2 298 41 41 MET HG3 H 2.491 0.002 2 299 41 41 MET CA C 54.482 0.000 1 300 41 41 MET CG C 32.366 0.033 1 301 42 42 GLY H H 8.035 0.003 1 302 42 42 GLY HA2 H 4.081 0.007 2 303 42 42 GLY HA3 H 3.601 0.004 2 304 42 42 GLY CA C 45.423 0.041 1 305 42 42 GLY N N 111.120 0.027 1 306 43 43 CYS H H 8.463 0.004 1 307 43 43 CYS HA H 4.556 0.002 1 308 43 43 CYS HB2 H 3.105 0.010 2 309 43 43 CYS HB3 H 2.843 0.003 2 310 43 43 CYS CB C 38.600 0.042 1 311 43 43 CYS N N 126.270 0.086 1 312 44 44 VAL HA H 4.218 0.003 1 313 44 44 VAL HB H 2.007 0.003 1 314 44 44 VAL HG1 H 1.055 0.003 2 315 44 44 VAL HG2 H 1.029 0.001 2 316 44 44 VAL CA C 62.334 0.024 1 317 44 44 VAL CB C 34.050 0.063 1 318 44 44 VAL CG1 C 21.145 0.030 2 319 44 44 VAL CG2 C 21.330 0.055 2 320 45 45 SER H H 8.484 0.003 1 321 45 45 SER HA H 4.528 0.005 1 322 45 45 SER HB2 H 4.186 0.005 2 323 45 45 SER HB3 H 3.848 0.007 2 324 45 45 SER CA C 59.211 0.043 1 325 45 45 SER CB C 64.191 0.051 1 326 45 45 SER N N 126.084 0.037 1 327 46 46 GLY H H 8.516 0.004 1 328 46 46 GLY HA2 H 4.320 0.006 2 329 46 46 GLY HA3 H 3.916 0.009 2 330 46 46 GLY CA C 45.758 0.085 1 331 46 46 GLY N N 107.758 0.051 1 332 47 47 CYS H H 8.554 0.007 1 333 47 47 CYS HA H 5.227 0.008 1 334 47 47 CYS HB2 H 2.825 0.007 2 335 47 47 CYS HB3 H 2.798 0.003 2 336 47 47 CYS CA C 54.413 0.038 1 337 47 47 CYS CB C 41.276 0.009 1 338 47 47 CYS N N 120.532 0.019 1 339 48 48 LEU H H 9.410 0.004 1 340 48 48 LEU HA H 4.686 0.007 1 341 48 48 LEU HB2 H 1.737 0.005 2 342 48 48 LEU HB3 H 1.600 0.003 2 343 48 48 LEU HG H 1.748 0.004 1 344 48 48 LEU HD1 H 0.883 0.004 2 345 48 48 LEU HD2 H 0.834 0.004 2 346 48 48 LEU CA C 53.774 0.017 1 347 48 48 LEU CB C 45.572 0.041 1 348 48 48 LEU CG C 27.044 0.038 1 349 48 48 LEU CD1 C 25.905 0.029 2 350 48 48 LEU CD2 C 24.858 0.065 2 351 48 48 LEU N N 125.794 0.035 1 352 49 49 CYS H H 9.188 0.010 1 353 49 49 CYS HA H 4.522 0.000 1 354 49 49 CYS HB2 H 2.271 0.004 2 355 49 49 CYS HB3 H 2.144 0.004 2 356 49 49 CYS CA C 54.090 0.000 1 357 49 49 CYS CB C 36.633 0.045 1 358 49 49 CYS N N 119.162 0.032 1 359 52 52 GLY HA2 H 4.328 0.009 2 360 52 52 GLY HA3 H 3.662 0.002 2 361 52 52 GLY CA C 44.936 0.017 1 362 53 53 MET H H 8.297 0.004 1 363 53 53 MET HA H 5.043 0.008 1 364 53 53 MET HB2 H 1.957 0.011 2 365 53 53 MET HB3 H 1.755 0.007 2 366 53 53 MET HG2 H 2.447 0.004 2 367 53 53 MET HG3 H 2.050 0.006 2 368 53 53 MET HE H 1.933 0.002 1 369 53 53 MET CA C 54.425 0.064 1 370 53 53 MET CB C 37.090 0.025 1 371 53 53 MET CG C 33.534 0.048 1 372 53 53 MET CE C 18.403 0.089 1 373 53 53 MET N N 118.736 0.031 1 374 54 54 VAL H H 9.126 0.005 1 375 54 54 VAL HA H 4.576 0.006 1 376 54 54 VAL HB H 1.825 0.004 1 377 54 54 VAL HG1 H 0.734 0.004 2 378 54 54 VAL HG2 H 0.571 0.004 2 379 54 54 VAL CA C 58.879 0.039 1 380 54 54 VAL CB C 35.361 0.046 1 381 54 54 VAL CG1 C 23.542 0.029 2 382 54 54 VAL CG2 C 19.578 0.023 2 383 54 54 VAL N N 113.319 0.052 1 384 55 55 ARG H H 8.490 0.005 1 385 55 55 ARG HA H 4.980 0.005 1 386 55 55 ARG HB2 H 1.821 0.002 2 387 55 55 ARG HB3 H 1.776 0.004 2 388 55 55 ARG HG2 H 1.633 0.003 2 389 55 55 ARG HG3 H 1.520 0.005 2 390 55 55 ARG HD2 H 3.112 0.006 2 391 55 55 ARG HD3 H 3.075 0.003 2 392 55 55 ARG CA C 55.602 0.041 1 393 55 55 ARG CB C 31.287 0.030 1 394 55 55 ARG CG C 27.370 0.045 1 395 55 55 ARG CD C 43.535 0.038 1 396 55 55 ARG N N 122.532 0.038 1 397 56 56 HIS H H 9.100 0.009 1 398 56 56 HIS HA H 4.858 0.006 1 399 56 56 HIS HB2 H 3.006 0.004 2 400 56 56 HIS HB3 H 2.840 0.007 2 401 56 56 HIS HD2 H 6.896 0.007 1 402 56 56 HIS HE1 H 7.793 0.004 1 403 56 56 HIS CA C 56.971 0.057 1 404 56 56 HIS CB C 34.758 0.033 1 405 56 56 HIS CD2 C 117.027 0.038 1 406 56 56 HIS CE1 C 138.910 0.035 1 407 56 56 HIS N N 126.203 0.043 1 408 57 57 GLU H H 8.953 0.007 1 409 57 57 GLU HA H 3.563 0.004 1 410 57 57 GLU HB2 H 1.915 0.002 2 411 57 57 GLU HB3 H 1.893 0.005 2 412 57 57 GLU HG2 H 1.714 0.006 2 413 57 57 GLU HG3 H 1.587 0.004 2 414 57 57 GLU CA C 57.676 0.025 1 415 57 57 GLU CB C 26.921 0.032 1 416 57 57 GLU CG C 35.712 0.072 1 417 57 57 GLU N N 125.530 0.041 1 418 58 58 ASN H H 8.687 0.004 1 419 58 58 ASN HA H 4.407 0.002 1 420 58 58 ASN HB2 H 2.986 0.003 2 421 58 58 ASN HB3 H 2.866 0.004 2 422 58 58 ASN HD21 H 7.569 0.004 1 423 58 58 ASN HD22 H 6.904 0.004 1 424 58 58 ASN CA C 53.973 0.013 1 425 58 58 ASN CB C 38.074 0.034 1 426 58 58 ASN N N 114.182 0.049 1 427 58 58 ASN ND2 N 113.597 0.014 1 428 59 59 ARG H H 8.027 0.005 1 429 59 59 ARG HA H 4.750 0.006 1 430 59 59 ARG HB2 H 1.893 0.002 2 431 59 59 ARG HB3 H 1.832 0.004 2 432 59 59 ARG HG2 H 1.750 0.003 2 433 59 59 ARG HG3 H 1.572 0.006 2 434 59 59 ARG HD2 H 3.190 0.004 2 435 59 59 ARG HD3 H 3.192 0.000 2 436 59 59 ARG CA C 54.554 0.000 1 437 59 59 ARG CB C 33.324 0.014 1 438 59 59 ARG CG C 26.545 0.040 1 439 59 59 ARG CD C 43.533 0.069 1 440 59 59 ARG N N 118.232 0.052 1 441 60 60 CYS H H 8.703 0.006 1 442 60 60 CYS HA H 5.477 0.009 1 443 60 60 CYS HB2 H 2.878 0.006 2 444 60 60 CYS HB3 H 2.728 0.007 2 445 60 60 CYS CA C 53.980 0.044 1 446 60 60 CYS CB C 40.976 0.030 1 447 60 60 CYS N N 117.965 0.030 1 448 61 61 VAL H H 9.671 0.004 1 449 61 61 VAL HA H 4.625 0.004 1 450 61 61 VAL HB H 2.025 0.004 1 451 61 61 VAL HG1 H 0.885 0.004 2 452 61 61 VAL HG2 H 0.691 0.004 2 453 61 61 VAL CA C 58.996 0.012 1 454 61 61 VAL CB C 36.362 0.040 1 455 61 61 VAL CG1 C 21.682 0.043 2 456 61 61 VAL CG2 C 19.875 0.020 2 457 61 61 VAL N N 119.418 0.040 1 458 62 62 ALA H H 8.552 0.004 1 459 62 62 ALA HA H 4.356 0.006 1 460 62 62 ALA HB H 1.388 0.004 1 461 62 62 ALA CA C 52.418 0.027 1 462 62 62 ALA CB C 18.618 0.033 1 463 62 62 ALA N N 125.768 0.063 1 464 63 63 LEU H H 7.979 0.007 1 465 63 63 LEU HA H 3.782 0.004 1 466 63 63 LEU HB2 H 1.410 0.004 2 467 63 63 LEU HB3 H 1.135 0.004 2 468 63 63 LEU HG H 1.123 0.004 1 469 63 63 LEU HD1 H 0.182 0.005 2 470 63 63 LEU HD2 H 0.310 0.005 2 471 63 63 LEU CA C 58.182 0.053 1 472 63 63 LEU CB C 42.411 0.033 1 473 63 63 LEU CG C 26.685 0.057 1 474 63 63 LEU CD1 C 22.890 0.024 2 475 63 63 LEU CD2 C 25.021 0.023 2 476 63 63 LEU N N 123.359 0.024 1 477 64 64 GLU H H 8.950 0.003 1 478 64 64 GLU HA H 4.025 0.006 1 479 64 64 GLU HB2 H 2.018 0.006 2 480 64 64 GLU HB3 H 2.008 0.000 2 481 64 64 GLU HG2 H 2.165 0.004 2 482 64 64 GLU HG3 H 2.167 0.000 2 483 64 64 GLU CA C 58.502 0.054 1 484 64 64 GLU CB C 28.267 0.062 1 485 64 64 GLU CG C 36.068 0.070 1 486 64 64 GLU N N 113.695 0.033 1 487 65 65 ARG H H 8.153 0.007 1 488 65 65 ARG HA H 4.245 0.006 1 489 65 65 ARG HB2 H 2.060 0.006 2 490 65 65 ARG HB3 H 1.835 0.006 2 491 65 65 ARG HG2 H 1.741 0.002 2 492 65 65 ARG HG3 H 1.528 0.004 2 493 65 65 ARG HD2 H 3.174 0.005 2 494 65 65 ARG HD3 H 3.171 0.004 2 495 65 65 ARG CA C 54.554 0.021 1 496 65 65 ARG CB C 29.158 0.055 1 497 65 65 ARG CG C 26.950 0.025 1 498 65 65 ARG CD C 42.526 0.030 1 499 65 65 ARG N N 118.469 0.026 1 500 66 66 CYS H H 7.601 0.004 1 501 66 66 CYS HA H 4.224 0.006 1 502 66 66 CYS HB2 H 3.019 0.005 2 503 66 66 CYS HB3 H 2.744 0.006 2 504 66 66 CYS CA C 55.125 0.044 1 505 66 66 CYS CB C 37.198 0.046 1 506 66 66 CYS N N 119.490 0.038 1 507 67 67 PRO HA H 4.437 0.005 1 508 67 67 PRO HB2 H 1.970 0.004 2 509 67 67 PRO HB3 H 1.496 0.005 2 510 67 67 PRO HG2 H 1.682 0.005 2 511 67 67 PRO HG3 H 1.426 0.007 2 512 67 67 PRO HD2 H 3.226 0.005 2 513 67 67 PRO HD3 H 3.170 0.005 2 514 67 67 PRO CA C 62.458 0.013 1 515 67 67 PRO CB C 33.668 0.037 1 516 67 67 PRO CG C 26.386 0.045 1 517 67 67 PRO CD C 49.726 0.029 1 518 68 68 CYS H H 8.424 0.005 1 519 68 68 CYS HA H 4.328 0.002 1 520 68 68 CYS HB2 H 1.955 0.004 2 521 68 68 CYS HB3 H 1.536 0.005 2 522 68 68 CYS CA C 56.386 0.015 1 523 68 68 CYS CB C 42.435 0.042 1 524 68 68 CYS N N 112.961 0.037 1 525 69 69 PHE H H 8.799 0.004 1 526 69 69 PHE HA H 5.831 0.003 1 527 69 69 PHE HB2 H 3.080 0.002 2 528 69 69 PHE HB3 H 2.956 0.003 2 529 69 69 PHE HD1 H 7.109 0.005 3 530 69 69 PHE HD2 H 7.109 0.005 3 531 69 69 PHE HE1 H 7.239 0.004 3 532 69 69 PHE HE2 H 7.239 0.004 3 533 69 69 PHE HZ H 7.131 0.004 1 534 69 69 PHE CA C 57.124 0.022 1 535 69 69 PHE CB C 42.551 0.019 1 536 69 69 PHE CD1 C 132.054 0.043 3 537 69 69 PHE CD2 C 132.054 0.043 3 538 69 69 PHE CE1 C 131.598 0.355 3 539 69 69 PHE CE2 C 131.598 0.355 3 540 69 69 PHE CZ C 129.002 0.062 1 541 69 69 PHE N N 118.787 0.020 1 542 70 70 HIS H H 9.441 0.005 1 543 70 70 HIS HA H 4.968 0.004 1 544 70 70 HIS HB2 H 2.988 0.006 2 545 70 70 HIS HB3 H 2.868 0.004 2 546 70 70 HIS HD2 H 6.682 0.008 1 547 70 70 HIS HE1 H 7.482 0.003 1 548 70 70 HIS CA C 57.755 0.053 1 549 70 70 HIS CB C 33.828 0.048 1 550 70 70 HIS CD2 C 118.872 0.048 1 551 70 70 HIS CE1 C 138.664 0.036 1 552 70 70 HIS N N 123.887 0.030 1 553 71 71 GLN HA H 3.733 0.001 1 554 71 71 GLN HB2 H 2.087 0.002 2 555 71 71 GLN HB3 H 1.650 0.005 2 556 71 71 GLN HG2 H 1.746 0.003 2 557 71 71 GLN HG3 H 1.334 0.005 2 558 71 71 GLN HE21 H 7.273 0.005 1 559 71 71 GLN HE22 H 6.785 0.001 1 560 71 71 GLN CA C 56.512 0.056 1 561 71 71 GLN CB C 26.732 0.028 1 562 71 71 GLN CG C 33.404 0.048 1 563 71 71 GLN NE2 N 111.289 0.035 1 564 72 72 GLY H H 8.665 0.005 1 565 72 72 GLY HA2 H 4.206 0.005 2 566 72 72 GLY HA3 H 3.693 0.009 2 567 72 72 GLY CA C 45.486 0.029 1 568 72 72 GLY N N 104.219 0.043 1 569 73 73 LYS H H 7.951 0.003 1 570 73 73 LYS HA H 4.670 0.005 1 571 73 73 LYS HB2 H 1.901 0.003 2 572 73 73 LYS HB3 H 1.832 0.002 2 573 73 73 LYS HG2 H 1.430 0.003 2 574 73 73 LYS HG3 H 1.208 0.003 2 575 73 73 LYS HD2 H 1.677 0.004 2 576 73 73 LYS HD3 H 1.680 0.001 2 577 73 73 LYS HE2 H 2.918 0.004 2 578 73 73 LYS HE3 H 2.917 0.000 2 579 73 73 LYS CA C 54.931 0.024 1 580 73 73 LYS CB C 35.124 0.028 1 581 73 73 LYS CG C 25.305 0.028 1 582 73 73 LYS CD C 28.949 0.041 1 583 73 73 LYS CE C 42.349 0.040 1 584 73 73 LYS N N 122.208 0.024 1 585 74 74 GLU H H 8.216 0.005 1 586 74 74 GLU HA H 4.322 0.006 1 587 74 74 GLU HB2 H 1.828 0.006 2 588 74 74 GLU HB3 H 1.704 0.003 2 589 74 74 GLU HG2 H 1.942 0.003 2 590 74 74 GLU HG3 H 1.841 0.004 2 591 74 74 GLU CA C 55.614 0.052 1 592 74 74 GLU CB C 31.797 0.042 1 593 74 74 GLU CG C 36.920 0.038 1 594 74 74 GLU N N 122.599 0.022 1 595 75 75 TYR H H 8.937 0.005 1 596 75 75 TYR HA H 4.431 0.003 1 597 75 75 TYR HB2 H 2.809 0.007 2 598 75 75 TYR HB3 H 2.502 0.009 2 599 75 75 TYR HD1 H 7.227 0.005 3 600 75 75 TYR HD2 H 7.227 0.005 3 601 75 75 TYR HE1 H 6.990 0.004 3 602 75 75 TYR HE2 H 6.990 0.004 3 603 75 75 TYR CA C 57.231 0.035 1 604 75 75 TYR CB C 41.874 0.046 1 605 75 75 TYR CD1 C 133.347 0.081 3 606 75 75 TYR CD2 C 133.347 0.081 3 607 75 75 TYR CE1 C 118.515 0.074 3 608 75 75 TYR CE2 C 118.515 0.074 3 609 75 75 TYR N N 124.173 0.026 1 610 76 76 ALA H H 8.676 0.002 1 611 76 76 ALA HA H 4.357 0.003 1 612 76 76 ALA HB H 1.295 0.003 1 613 76 76 ALA CA C 49.933 0.040 1 614 76 76 ALA CB C 17.807 0.026 1 615 76 76 ALA N N 124.606 0.029 1 616 77 77 PRO HA H 3.854 0.003 1 617 77 77 PRO HB2 H 2.260 0.004 2 618 77 77 PRO HB3 H 1.774 0.003 2 619 77 77 PRO HG2 H 1.979 0.006 2 620 77 77 PRO HG3 H 1.937 0.002 2 621 77 77 PRO HD2 H 3.478 0.003 2 622 77 77 PRO HD3 H 3.389 0.003 2 623 77 77 PRO CA C 63.884 0.028 1 624 77 77 PRO CB C 31.167 0.038 1 625 77 77 PRO CG C 28.326 0.046 1 626 77 77 PRO CD C 50.032 0.028 1 627 78 78 GLY H H 9.487 0.003 1 628 78 78 GLY HA2 H 4.369 0.007 2 629 78 78 GLY HA3 H 3.407 0.006 2 630 78 78 GLY CA C 44.966 0.041 1 631 78 78 GLY N N 113.317 0.032 1 632 79 79 GLU H H 8.254 0.004 1 633 79 79 GLU HA H 4.486 0.004 1 634 79 79 GLU HB2 H 2.553 0.005 2 635 79 79 GLU HB3 H 2.416 0.003 2 636 79 79 GLU HG2 H 2.562 0.004 2 637 79 79 GLU HG3 H 2.337 0.002 2 638 79 79 GLU CA C 57.610 0.053 1 639 79 79 GLU CB C 31.261 0.047 1 640 79 79 GLU CG C 38.679 0.033 1 641 79 79 GLU N N 120.804 0.029 1 642 80 80 THR H H 8.132 0.004 1 643 80 80 THR HA H 5.752 0.003 1 644 80 80 THR HB H 3.957 0.003 1 645 80 80 THR HG2 H 1.096 0.001 1 646 80 80 THR CA C 59.984 0.019 1 647 80 80 THR CB C 72.217 0.023 1 648 80 80 THR CG2 C 21.464 0.051 1 649 80 80 THR N N 110.916 0.049 1 650 81 81 VAL H H 8.459 0.004 1 651 81 81 VAL HA H 4.204 0.002 1 652 81 81 VAL HB H 1.081 0.004 1 653 81 81 VAL HG1 H -0.411 0.005 2 654 81 81 VAL HG2 H -0.446 0.006 2 655 81 81 VAL CA C 59.688 0.031 1 656 81 81 VAL CB C 35.482 0.033 1 657 81 81 VAL CG1 C 20.212 0.024 2 658 81 81 VAL CG2 C 18.397 0.021 2 659 81 81 VAL N N 117.320 0.034 1 660 82 82 LYS H H 8.017 0.006 1 661 82 82 LYS HA H 4.811 0.004 1 662 82 82 LYS HB2 H 1.667 0.004 2 663 82 82 LYS HB3 H 1.509 0.003 2 664 82 82 LYS HG2 H 1.249 0.007 2 665 82 82 LYS HG3 H 1.221 0.002 2 666 82 82 LYS HD2 H 1.531 0.005 2 667 82 82 LYS HD3 H 1.530 0.001 2 668 82 82 LYS HE2 H 2.868 0.001 2 669 82 82 LYS HE3 H 2.808 0.002 2 670 82 82 LYS CA C 54.855 0.057 1 671 82 82 LYS CB C 33.297 0.031 1 672 82 82 LYS CG C 24.529 0.033 1 673 82 82 LYS CD C 29.130 0.025 1 674 82 82 LYS CE C 41.898 0.030 1 675 82 82 LYS N N 123.511 0.037 1 676 83 83 ILE H H 8.039 0.004 1 677 83 83 ILE HA H 3.995 0.001 1 678 83 83 ILE HB H 1.478 0.002 1 679 83 83 ILE HG12 H 0.839 0.005 2 680 83 83 ILE HG13 H 0.246 0.003 2 681 83 83 ILE HG2 H 0.703 0.003 1 682 83 83 ILE HD1 H 0.076 0.003 1 683 83 83 ILE CA C 60.858 0.012 1 684 83 83 ILE CB C 38.347 0.022 1 685 83 83 ILE CG1 C 26.765 0.030 1 686 83 83 ILE CG2 C 16.839 0.028 1 687 83 83 ILE CD1 C 12.200 0.027 1 688 83 83 ILE N N 125.653 0.019 1 689 84 84 GLY HA2 H 3.984 0.003 2 690 84 84 GLY HA3 H 3.662 0.006 2 691 84 84 GLY CA C 47.357 0.043 1 692 85 85 CYS H H 8.522 0.004 1 693 85 85 CYS HA H 4.929 0.003 1 694 85 85 CYS HB2 H 3.191 0.004 2 695 85 85 CYS HB3 H 3.189 0.003 2 696 85 85 CYS CA C 58.558 0.053 1 697 85 85 CYS CB C 37.971 0.026 1 698 85 85 CYS N N 122.743 0.032 1 699 86 86 ASN H H 8.165 0.002 1 700 86 86 ASN HA H 4.923 0.004 1 701 86 86 ASN HB2 H 2.724 0.005 2 702 86 86 ASN HB3 H 2.451 0.007 2 703 86 86 ASN HD21 H 8.262 0.009 1 704 86 86 ASN HD22 H 7.901 0.003 1 705 86 86 ASN CA C 53.858 0.031 1 706 86 86 ASN CB C 41.629 0.060 1 707 86 86 ASN N N 121.768 0.035 1 708 86 86 ASN ND2 N 118.942 0.125 1 709 87 87 THR H H 8.250 0.009 1 710 87 87 THR HA H 4.613 0.006 1 711 87 87 THR HB H 3.936 0.006 1 712 87 87 THR HG2 H 1.094 0.004 1 713 87 87 THR CA C 62.341 0.034 1 714 87 87 THR CB C 70.460 0.034 1 715 87 87 THR CG2 C 21.606 0.062 1 716 87 87 THR N N 115.576 0.029 1 717 88 88 CYS H H 9.054 0.006 1 718 88 88 CYS HA H 5.544 0.005 1 719 88 88 CYS HB2 H 2.732 0.005 2 720 88 88 CYS HB3 H 2.595 0.007 2 721 88 88 CYS CA C 54.867 0.021 1 722 88 88 CYS CB C 50.459 0.022 1 723 88 88 CYS N N 124.212 0.015 1 724 89 89 VAL H H 8.888 0.004 1 725 89 89 VAL HA H 5.046 0.004 1 726 89 89 VAL HB H 1.971 0.004 1 727 89 89 VAL HG1 H 0.940 0.003 2 728 89 89 VAL HG2 H 0.923 0.004 2 729 89 89 VAL CA C 59.590 0.046 1 730 89 89 VAL CB C 35.195 0.039 1 731 89 89 VAL CG1 C 20.202 0.030 2 732 89 89 VAL CG2 C 21.444 0.036 2 733 89 89 VAL N N 122.162 0.021 1 734 90 90 CYS H H 8.382 0.004 1 735 90 90 CYS HA H 4.170 0.005 1 736 90 90 CYS HB2 H 2.585 0.007 2 737 90 90 CYS HB3 H 1.798 0.005 2 738 90 90 CYS CA C 54.727 0.036 1 739 90 90 CYS CB C 36.915 0.047 1 740 90 90 CYS N N 128.312 0.024 1 741 91 91 ARG H H 9.051 0.005 1 742 91 91 ARG HA H 4.309 0.004 1 743 91 91 ARG HB2 H 1.654 0.007 2 744 91 91 ARG HB3 H 1.650 0.000 2 745 91 91 ARG HG2 H 1.538 0.004 2 746 91 91 ARG HG3 H 1.470 0.003 2 747 91 91 ARG HD2 H 3.170 0.004 2 748 91 91 ARG HD3 H 3.115 0.005 2 749 91 91 ARG CA C 56.304 0.044 1 750 91 91 ARG CB C 32.883 0.037 1 751 91 91 ARG CG C 27.026 0.013 1 752 91 91 ARG CD C 43.304 0.032 1 753 91 91 ARG N N 132.067 0.024 1 754 92 92 ASP H H 9.328 0.004 1 755 92 92 ASP HA H 4.204 0.004 1 756 92 92 ASP HB2 H 2.732 0.004 2 757 92 92 ASP HB3 H 2.565 0.005 2 758 92 92 ASP CA C 55.745 0.049 1 759 92 92 ASP CB C 39.142 0.051 1 760 92 92 ASP N N 128.437 0.080 1 761 93 93 ARG H H 8.607 0.005 1 762 93 93 ARG HA H 3.274 0.004 1 763 93 93 ARG HB2 H 2.065 0.005 2 764 93 93 ARG HB3 H 1.915 0.003 2 765 93 93 ARG HG2 H 1.443 0.005 2 766 93 93 ARG HG3 H 1.385 0.003 2 767 93 93 ARG HD2 H 3.146 0.005 2 768 93 93 ARG HD3 H 2.981 0.004 2 769 93 93 ARG CA C 58.401 0.039 1 770 93 93 ARG CB C 28.561 0.028 1 771 93 93 ARG CG C 28.766 0.051 1 772 93 93 ARG CD C 43.223 0.039 1 773 93 93 ARG N N 108.225 0.023 1 774 94 94 LYS H H 7.712 0.005 1 775 94 94 LYS HA H 4.524 0.003 1 776 94 94 LYS HB2 H 1.756 0.002 2 777 94 94 LYS HB3 H 1.701 0.002 2 778 94 94 LYS HG2 H 1.411 0.001 2 779 94 94 LYS HG3 H 1.367 0.004 2 780 94 94 LYS HD2 H 1.725 0.003 2 781 94 94 LYS HD3 H 1.671 0.005 2 782 94 94 LYS HE2 H 3.024 0.004 2 783 94 94 LYS HE3 H 3.028 0.000 2 784 94 94 LYS CA C 53.875 0.023 1 785 94 94 LYS CB C 36.106 0.028 1 786 94 94 LYS CG C 24.041 0.029 1 787 94 94 LYS CD C 29.110 0.036 1 788 94 94 LYS CE C 42.201 0.014 1 789 94 94 LYS N N 121.587 0.023 1 790 95 95 TRP H H 8.366 0.005 1 791 95 95 TRP HA H 4.812 0.007 1 792 95 95 TRP HB2 H 3.024 0.006 2 793 95 95 TRP HB3 H 2.881 0.004 2 794 95 95 TRP HD1 H 7.353 0.003 1 795 95 95 TRP HE1 H 9.618 0.005 1 796 95 95 TRP HE3 H 6.723 0.007 1 797 95 95 TRP HZ2 H 6.552 0.003 1 798 95 95 TRP HZ3 H 6.768 0.006 1 799 95 95 TRP HH2 H 6.092 0.005 1 800 95 95 TRP CA C 55.886 0.078 1 801 95 95 TRP CB C 30.257 0.029 1 802 95 95 TRP CD1 C 127.360 0.038 1 803 95 95 TRP CE3 C 119.588 0.098 1 804 95 95 TRP CZ2 C 113.591 0.063 1 805 95 95 TRP CZ3 C 123.071 0.139 1 806 95 95 TRP CH2 C 123.627 0.154 1 807 95 95 TRP N N 120.035 0.025 1 808 95 95 TRP NE1 N 126.126 0.022 1 809 96 96 ASN H H 9.268 0.005 1 810 96 96 ASN HA H 5.068 0.003 1 811 96 96 ASN HB2 H 2.917 0.006 2 812 96 96 ASN HB3 H 2.776 0.003 2 813 96 96 ASN HD21 H 7.093 0.002 1 814 96 96 ASN HD22 H 6.919 0.002 1 815 96 96 ASN CA C 52.832 0.042 1 816 96 96 ASN CB C 39.532 0.038 1 817 96 96 ASN N N 125.356 0.023 1 818 96 96 ASN ND2 N 113.428 0.036 1 819 97 97 CYS HA H 5.712 0.005 1 820 97 97 CYS HB2 H 3.016 0.005 2 821 97 97 CYS HB3 H 2.977 0.003 2 822 97 97 CYS CA C 55.808 0.032 1 823 97 97 CYS CB C 47.903 0.015 1 824 98 98 THR H H 8.221 0.009 1 825 98 98 THR HA H 4.183 0.006 1 826 98 98 THR HB H 4.012 0.005 1 827 98 98 THR HG2 H 1.358 0.003 1 828 98 98 THR CA C 62.852 0.031 1 829 98 98 THR CB C 70.176 0.033 1 830 98 98 THR CG2 C 21.732 0.014 1 831 98 98 THR N N 112.700 0.021 1 832 99 99 ASP H H 8.038 0.009 1 833 99 99 ASP HA H 4.649 0.004 1 834 99 99 ASP HB2 H 2.554 0.003 2 835 99 99 ASP HB3 H 2.496 0.004 2 836 99 99 ASP CA C 52.707 0.062 1 837 99 99 ASP CB C 40.809 0.032 1 838 99 99 ASP N N 120.286 0.023 1 839 100 100 HIS H H 8.654 0.005 1 840 100 100 HIS HA H 4.655 0.005 1 841 100 100 HIS HB2 H 3.041 0.007 2 842 100 100 HIS HB3 H 2.938 0.003 2 843 100 100 HIS HD2 H 7.044 0.003 1 844 100 100 HIS HE1 H 7.854 0.007 1 845 100 100 HIS CA C 55.554 0.038 1 846 100 100 HIS CB C 30.875 0.053 1 847 100 100 HIS CD2 C 120.696 0.061 1 848 100 100 HIS CE1 C 138.890 0.032 1 849 100 100 HIS N N 120.257 0.165 1 850 101 101 VAL H H 8.687 0.003 1 851 101 101 VAL HA H 3.982 0.004 1 852 101 101 VAL HB H 2.008 0.001 1 853 101 101 VAL HG1 H 0.944 0.005 2 854 101 101 VAL HG2 H 0.999 0.008 2 855 101 101 VAL CA C 62.929 0.028 1 856 101 101 VAL CB C 31.843 0.010 1 857 101 101 VAL CG1 C 21.349 0.039 2 858 101 101 VAL CG2 C 21.206 0.021 2 859 101 101 VAL N N 123.478 0.073 1 860 102 102 CYS H H 8.700 0.007 1 861 102 102 CYS HA H 4.844 0.005 1 862 102 102 CYS HB2 H 3.532 0.005 2 863 102 102 CYS HB3 H 2.831 0.004 2 864 102 102 CYS CA C 52.964 0.026 1 865 102 102 CYS CB C 37.591 0.047 1 866 102 102 CYS N N 125.981 0.017 1 867 103 103 ASP H H 8.041 0.002 1 868 103 103 ASP HA H 4.345 0.002 1 869 103 103 ASP HB2 H 2.618 0.002 2 870 103 103 ASP HB3 H 2.534 0.002 2 871 103 103 ASP CA C 55.939 0.005 1 872 103 103 ASP CB C 42.176 0.020 1 873 103 103 ASP N N 127.664 0.030 1 stop_ save_