data_16648 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of a Conserved Hypothetical Membrane Lipoprotein Obtained from Ureaplasma parvum: Northeast Structural Genomics Consortium Target UuR17A (139-239) ; _BMRB_accession_number 16648 _BMRB_flat_file_name bmr16648.str _Entry_type original _Submission_date 2009-12-22 _Accession_date 2009-12-22 _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 Mani R. . . 2 Swapna G.V.T . . 3 Janjua H. . . 4 Ciccosanti C. . . 5 Huang 'Y. J.' . . 6 Patel 'D. J.' . . 7 Xiao R. . . 8 Acton T. . . 9 Everett J. . . 10 Montelione G.T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 669 "13C chemical shifts" 508 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-02 update author 'update entry citation' 2010-07-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR and X-ray crystal structures of membrane-associated Lipoprotein-17 domain reveal a novel fold.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21153711 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mani Rajeswari . . 2 Vorobiev Sergey . . 3 Swapna G. V.T. . 4 Neely Helen . . 5 Janjua Haleema . . 6 Ciccosanti Colleen . . 7 Xiao Rong . . 8 Acton Thomas B. . 9 Everett John K. . 10 Hunt John . . 11 Montelione Gaetano T. . stop_ _Journal_abbreviation 'J. Struct. Funct. Genomics' _Journal_name_full 'Journal of structural and functional genomics' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27 _Page_last 32 _Year 2011 _Details . loop_ _Keyword Lipoprotein 'Northeast Structural Genomics Consortium' 'Solution NMR' 'Ureaplasma parvum' UuR17A stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name UuR17A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UuR17A $UuR17A_Lipoprotein 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_UuR17A_Lipoprotein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UuR17A,_Lipoprotein _Molecular_mass 14356.324 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MLSQANEDFKKIVNNIRLKD TFDFKLAAFPNQNYDQLLPS QIYKNYYQGIEIQQHKYQNE LDIKIINFLYPDGDFGSANK NGTLKLSLMLTDKKNNQVYY KLLEVSGFKSNPYLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 SER 4 GLN 5 ALA 6 ASN 7 GLU 8 ASP 9 PHE 10 LYS 11 LYS 12 ILE 13 VAL 14 ASN 15 ASN 16 ILE 17 ARG 18 LEU 19 LYS 20 ASP 21 THR 22 PHE 23 ASP 24 PHE 25 LYS 26 LEU 27 ALA 28 ALA 29 PHE 30 PRO 31 ASN 32 GLN 33 ASN 34 TYR 35 ASP 36 GLN 37 LEU 38 LEU 39 PRO 40 SER 41 GLN 42 ILE 43 TYR 44 LYS 45 ASN 46 TYR 47 TYR 48 GLN 49 GLY 50 ILE 51 GLU 52 ILE 53 GLN 54 GLN 55 HIS 56 LYS 57 TYR 58 GLN 59 ASN 60 GLU 61 LEU 62 ASP 63 ILE 64 LYS 65 ILE 66 ILE 67 ASN 68 PHE 69 LEU 70 TYR 71 PRO 72 ASP 73 GLY 74 ASP 75 PHE 76 GLY 77 SER 78 ALA 79 ASN 80 LYS 81 ASN 82 GLY 83 THR 84 LEU 85 LYS 86 LEU 87 SER 88 LEU 89 MET 90 LEU 91 THR 92 ASP 93 LYS 94 LYS 95 ASN 96 ASN 97 GLN 98 VAL 99 TYR 100 TYR 101 LYS 102 LEU 103 LEU 104 GLU 105 VAL 106 SER 107 GLY 108 PHE 109 LYS 110 SER 111 ASN 112 PRO 113 TYR 114 LEU 115 GLU 116 HIS 117 HIS 118 HIS 119 HIS 120 HIS 121 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2KRT "Solution Nmr Structure Of A Conserved Hypothetical Membrane Lipoprotein Obtained From Ureaplasma Parvum: Northeast Structural G" 100.00 121 100.00 100.00 1.13e-80 DBJ BAO73398 "membrane lipoprotein [Ureaplasma parvum serovar 3]" 92.56 834 100.00 100.00 9.35e-67 EMBL CPS23611 "Membrane-associated lipoprotein precursor [Chlamydia trachomatis]" 92.56 291 98.21 100.00 8.21e-70 GB AAF30450 "conserved hypothetical membrane lipoprotein [Ureaplasma parvum serovar 3 str. ATCC 700970]" 92.56 834 100.00 100.00 9.35e-67 GB ACA32833 "putative lipoprotein [Ureaplasma parvum serovar 3 str. ATCC 27815]" 92.56 834 100.00 100.00 9.35e-67 GB ACI60006 "lipoprotein [Ureaplasma urealyticum serovar 10 str. ATCC 33699]" 92.56 834 97.32 99.11 4.10e-65 GB EDT48851 "putative lipoprotein [Ureaplasma parvum serovar 1 str. ATCC 27813]" 92.56 834 97.32 99.11 3.86e-65 GB EDT49831 "lipoprotein [Ureaplasma urealyticum serovar 13 str. ATCC 33698]" 92.56 834 98.21 100.00 2.44e-65 PIR B82940 "conserved hypothetical membrane lipoprotein UU045 [imported] - Ureaplasma urealyticum" 92.56 834 100.00 100.00 9.35e-67 REF WP_004026166 "membrane protein [Ureaplasma urealyticum]" 92.56 834 97.32 99.11 4.10e-65 REF WP_004026422 "membrane protein [Ureaplasma urealyticum]" 92.56 834 99.11 100.00 6.46e-66 REF WP_004026736 "membrane protein [Ureaplasma urealyticum]" 92.56 834 99.11 100.00 6.93e-66 REF WP_004027175 "membrane protein [Ureaplasma urealyticum]" 92.56 834 98.21 100.00 2.44e-65 REF WP_004027386 "membrane protein [Ureaplasma urealyticum]" 92.56 834 97.32 99.11 1.90e-64 SP Q9PRA0 "RecName: Full=Membrane-associated lipoprotein; Flags: Precursor" 92.56 834 100.00 100.00 9.35e-67 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 $UuR17A_Lipoprotein 'Ureaplasma parvum' 134821 Bacteria . Ureaplasma parvum UU045 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 $UuR17A_Lipoprotein 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' vector 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.91mM, 5%D2O, 0.02% NaN3, 100mM DDT, 5mM CaCl2, 10mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UuR17A_Lipoprotein 0.91 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DDT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 10 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.91mM, 5%D2O, 0.02% NaN3, 100mM DDT, 5mM CaCl2, 10mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UuR17A_Lipoprotein 0.91 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DDT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 10 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.7mM, 5%D2O, 0.02% NaN3, 100mM DDT, 5mM CaCl2, 10mM NaCl, 20mM MES, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UuR17A_Lipoprotein 0.7 mM '[U-10% 13C; U-99% 15N]' NaN3 0.02 % 'natural abundance' DDT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 10 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_PINE _Saveframe_category software _Name PINE _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N/13C_simultaneous_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N/13C simultaneous NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_arom_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_(4,3)D_GFT-CBCACACONHN_12 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-CBCACACONHN' _Sample_label $sample_2 save_ save_(4,3)D_GFT-HNNCABCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-HNNCABCA' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_2 save_ save_3D_CCCONH_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCCONH TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_Het_NOE_sat_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'Het NOE sat' _Sample_label $sample_3 save_ save_Het_NOE_no_sat_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'Het NOE no sat' _Sample_label $sample_3 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 1H-15N/13C simultaneous NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-CBCACACONHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT-HNNCABCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCCONH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'Het NOE sat' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'Het NOE no sat' _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' 15 . mM pH 6.5 . 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 'Internal DSS was used to reference the proton spectrum' 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 external indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N/13C simultaneous NOESY' '3D 1H-13C arom NOESY' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '(4,3)D GFT-CBCACACONHN' '(4,3)D GFT-HNNCABCA' '3D CCH-TOCSY' '3D HCCH TOCSY' '3D CCCONH TOCSY' '3D HNHA' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name UuR17A _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 LEU HA H 4.388 0.06 1 2 2 2 LEU HB2 H 1.667 0.06 2 3 2 2 LEU HB3 H 1.667 0.06 2 4 2 2 LEU HD1 H 0.887 0.06 2 5 2 2 LEU HD2 H 0.887 0.06 2 6 2 2 LEU HG H 1.654 0.06 1 7 2 2 LEU C C 176.516 0.6 1 8 2 2 LEU CA C 55.855 0.6 1 9 2 2 LEU CB C 42.324 0.6 1 10 2 2 LEU CD1 C 24.129 0.6 2 11 2 2 LEU CD2 C 24.129 0.6 2 12 2 2 LEU CG C 27.180 0.6 1 13 3 3 SER H H 8.479 0.06 1 14 3 3 SER HA H 4.39 0.06 1 15 3 3 SER HB2 H 3.947 0.06 2 16 3 3 SER HB3 H 3.894 0.06 2 17 3 3 SER C C 174.803 0.6 1 18 3 3 SER CA C 58.759 0.6 1 19 3 3 SER CB C 63.569 0.6 1 20 3 3 SER N N 116.589 0.6 1 21 4 4 GLN H H 8.45 0.06 1 22 4 4 GLN HA H 4.369 0.06 1 23 4 4 GLN HB2 H 2.194 0.06 2 24 4 4 GLN HB3 H 2.057 0.06 2 25 4 4 GLN HG2 H 2.397 0.06 2 26 4 4 GLN HG3 H 2.397 0.06 2 27 4 4 GLN C C 175.893 0.6 1 28 4 4 GLN CA C 55.873 0.6 1 29 4 4 GLN CB C 29.416 0.6 1 30 4 4 GLN CG C 33.98 0.6 1 31 4 4 GLN N N 122.337 0.6 1 32 5 5 ALA H H 8.258 0.06 1 33 5 5 ALA HA H 4.303 0.06 1 34 5 5 ALA HB H 1.380 0.06 1 35 5 5 ALA C C 177.117 0.6 1 36 5 5 ALA CA C 52.978 0.6 1 37 5 5 ALA CB C 19.345 0.6 1 38 5 5 ALA N N 124.044 0.6 1 39 6 6 ASN H H 8.412 0.06 1 40 6 6 ASN HA H 4.703 0.06 1 41 6 6 ASN HB2 H 2.91 0.06 2 42 6 6 ASN HB3 H 2.91 0.06 2 43 6 6 ASN HD21 H 7.83 0.06 2 44 6 6 ASN HD22 H 7.12 0.06 2 45 6 6 ASN C C 176.078 0.6 1 46 6 6 ASN CA C 53.770 0.6 1 47 6 6 ASN CB C 39.022 0.6 1 48 6 6 ASN N N 118.107 0.6 1 49 6 6 ASN ND2 N 113.5 0.6 1 50 7 7 GLU H H 8.587 0.06 1 51 7 7 GLU HA H 4.067 0.06 1 52 7 7 GLU HB2 H 2.08 0.06 2 53 7 7 GLU HB3 H 2.08 0.06 2 54 7 7 GLU HG2 H 2.337 0.06 2 55 7 7 GLU HG3 H 2.337 0.06 2 56 7 7 GLU C C 177.858 0.6 1 57 7 7 GLU CA C 58.511 0.6 1 58 7 7 GLU CB C 30.464 0.6 1 59 7 7 GLU CG C 36.182 0.6 1 60 7 7 GLU N N 121.910 0.6 1 61 8 8 ASP H H 8.455 0.06 1 62 8 8 ASP HA H 4.411 0.06 1 63 8 8 ASP HB2 H 2.744 0.06 2 64 8 8 ASP HB3 H 2.683 0.06 2 65 8 8 ASP C C 178.135 0.6 1 66 8 8 ASP CA C 56.369 0.6 1 67 8 8 ASP CB C 40.273 0.6 1 68 8 8 ASP N N 120.117 0.6 1 69 9 9 PHE H H 8.255 0.06 1 70 9 9 PHE HA H 4.003 0.06 1 71 9 9 PHE HB2 H 3.208 0.06 2 72 9 9 PHE HB3 H 2.806 0.06 2 73 9 9 PHE HD1 H 6.81 0.06 3 74 9 9 PHE HD2 H 6.81 0.06 3 75 9 9 PHE HE1 H 7.207 0.06 3 76 9 9 PHE HE2 H 7.207 0.06 3 77 9 9 PHE C C 176.995 0.6 1 78 9 9 PHE CA C 61.979 0.6 1 79 9 9 PHE CB C 39.473 0.6 1 80 9 9 PHE CD1 C 131.9 0.6 3 81 9 9 PHE CD2 C 132.1 0.6 3 82 9 9 PHE CE1 C 130.9 0.6 3 83 9 9 PHE CE2 C 130.9 0.6 3 84 9 9 PHE N N 123.288 0.6 1 85 10 10 LYS H H 8.067 0.06 1 86 10 10 LYS HA H 3.495 0.06 1 87 10 10 LYS HB2 H 1.818 0.06 2 88 10 10 LYS HB3 H 1.754 0.06 2 89 10 10 LYS HD2 H 1.678 0.06 2 90 10 10 LYS HD3 H 1.678 0.06 2 91 10 10 LYS HG2 H 1.551 0.06 2 92 10 10 LYS HG3 H 1.323 0.06 2 93 10 10 LYS C C 178.210 0.6 1 94 10 10 LYS CA C 59.89 0.6 1 95 10 10 LYS CB C 31.882 0.6 1 96 10 10 LYS CD C 29.55 0.6 1 97 10 10 LYS CE C 42.177 0.6 1 98 10 10 LYS CG C 25.46 0.6 1 99 10 10 LYS N N 117.587 0.6 1 100 11 11 LYS H H 7.387 0.06 1 101 11 11 LYS HA H 3.899 0.06 1 102 11 11 LYS HB2 H 1.83 0.06 2 103 11 11 LYS HB3 H 1.83 0.06 2 104 11 11 LYS HD2 H 1.7 0.06 2 105 11 11 LYS HD3 H 1.7 0.06 2 106 11 11 LYS HG2 H 1.54 0.06 2 107 11 11 LYS HG3 H 1.347 0.06 2 108 11 11 LYS C C 178.820 0.6 1 109 11 11 LYS CA C 59.35 0.6 1 110 11 11 LYS CB C 32.224 0.6 1 111 11 11 LYS CD C 29.455 0.6 1 112 11 11 LYS CE C 42.134 0.6 1 113 11 11 LYS CG C 25.394 0.6 1 114 11 11 LYS N N 117.271 0.6 1 115 12 12 ILE H H 6.970 0.06 1 116 12 12 ILE HA H 3.166 0.06 1 117 12 12 ILE HB H 1.277 0.06 1 118 12 12 ILE HD1 H 0.455 0.06 1 119 12 12 ILE HG12 H 1.304 0.06 2 120 12 12 ILE HG13 H 0.128 0.06 2 121 12 12 ILE HG2 H -0.08 0.06 1 122 12 12 ILE C C 178.350 0.6 1 123 12 12 ILE CA C 65.22 0.6 1 124 12 12 ILE CB C 36.951 0.6 1 125 12 12 ILE CD1 C 13.357 0.6 1 126 12 12 ILE CG1 C 27.82 0.6 1 127 12 12 ILE CG2 C 16.2 0.6 1 128 12 12 ILE N N 119.214 0.6 1 129 13 13 VAL H H 7.504 0.06 1 130 13 13 VAL HA H 3.072 0.06 1 131 13 13 VAL HB H 1.676 0.06 1 132 13 13 VAL HG1 H 0.231 0.06 2 133 13 13 VAL HG2 H 0.583 0.06 2 134 13 13 VAL C C 177.926 0.6 1 135 13 13 VAL CA C 65.935 0.6 1 136 13 13 VAL CB C 31.131 0.6 1 137 13 13 VAL CG1 C 23.019 0.6 2 138 13 13 VAL CG2 C 21.624 0.6 2 139 13 13 VAL N N 117.420 0.6 1 140 14 14 ASN H H 7.84 0.06 1 141 14 14 ASN HA H 4.426 0.06 1 142 14 14 ASN HB2 H 2.819 0.06 2 143 14 14 ASN HB3 H 2.722 0.06 2 144 14 14 ASN HD21 H 7.52 0.06 2 145 14 14 ASN HD22 H 6.88 0.06 2 146 14 14 ASN C C 175.757 0.6 1 147 14 14 ASN CA C 54.893 0.6 1 148 14 14 ASN CB C 38.457 0.6 1 149 14 14 ASN N N 115.865 0.6 1 150 14 14 ASN ND2 N 112.5 0.6 1 151 15 15 ASN H H 7.613 0.06 1 152 15 15 ASN HA H 4.873 0.06 1 153 15 15 ASN HB2 H 2.987 0.06 2 154 15 15 ASN HB3 H 2.689 0.06 2 155 15 15 ASN HD21 H 7.59 0.06 2 156 15 15 ASN HD22 H 6.99 0.06 2 157 15 15 ASN C C 174.765 0.6 1 158 15 15 ASN CA C 53.041 0.6 1 159 15 15 ASN CB C 40.315 0.6 1 160 15 15 ASN N N 117.294 0.6 1 161 15 15 ASN ND2 N 113.5 0.6 1 162 16 16 ILE H H 7.152 0.06 1 163 16 16 ILE HA H 4.178 0.06 1 164 16 16 ILE HB H 1.722 0.06 1 165 16 16 ILE HD1 H 0.702 0.06 1 166 16 16 ILE HG12 H 1.991 0.06 2 167 16 16 ILE HG13 H 1.005 0.06 2 168 16 16 ILE HG2 H 0.854 0.06 1 169 16 16 ILE C C 175.531 0.6 1 170 16 16 ILE CA C 62.731 0.6 1 171 16 16 ILE CB C 38.129 0.6 1 172 16 16 ILE CD1 C 15.766 0.6 1 173 16 16 ILE CG1 C 27.588 0.6 1 174 16 16 ILE CG2 C 17.534 0.6 1 175 16 16 ILE N N 120.310 0.6 1 176 17 17 ARG H H 8.620 0.06 1 177 17 17 ARG HA H 4.788 0.06 1 178 17 17 ARG HB2 H 2.043 0.06 2 179 17 17 ARG HB3 H 1.805 0.06 2 180 17 17 ARG HD2 H 3.265 0.06 2 181 17 17 ARG HD3 H 3.398 0.06 2 182 17 17 ARG HG2 H 1.762 0.06 2 183 17 17 ARG HG3 H 1.711 0.06 2 184 17 17 ARG C C 176.682 0.6 1 185 17 17 ARG CA C 54.765 0.6 1 186 17 17 ARG CB C 35.05 0.6 1 187 17 17 ARG CD C 43.446 0.6 1 188 17 17 ARG CG C 27.411 0.6 1 189 17 17 ARG N N 125.075 0.6 1 190 18 18 LEU H H 8.978 0.06 1 191 18 18 LEU HA H 3.663 0.06 1 192 18 18 LEU HB2 H 1.714 0.06 2 193 18 18 LEU HB3 H 1.071 0.06 2 194 18 18 LEU HD1 H 0.423 0.06 2 195 18 18 LEU HD2 H 0.572 0.06 2 196 18 18 LEU HG H 1.58 0.06 1 197 18 18 LEU CA C 55.735 0.6 1 198 18 18 LEU CB C 42.275 0.6 1 199 18 18 LEU CD1 C 26.169 0.6 2 200 18 18 LEU CD2 C 24.731 0.6 2 201 18 18 LEU CG C 27.049 0.6 1 202 18 18 LEU N N 127.698 0.6 1 203 19 19 LYS H H 8.452 0.06 1 204 19 19 LYS HA H 4.405 0.06 1 205 19 19 LYS HB2 H 2.378 0.06 2 206 19 19 LYS HB3 H 2.065 0.06 2 207 19 19 LYS HD2 H 1.77 0.06 2 208 19 19 LYS HD3 H 1.77 0.06 2 209 19 19 LYS HG2 H 1.80 0.06 2 210 19 19 LYS HG3 H 1.289 0.06 2 211 19 19 LYS C C 176.739 0.6 1 212 19 19 LYS CA C 60.471 0.6 1 213 19 19 LYS CB C 30.938 0.6 1 214 19 19 LYS CD C 29.741 0.6 1 215 19 19 LYS CE C 42.335 0.6 1 216 19 19 LYS CG C 26.156 0.6 1 217 19 19 LYS N N 120.284 0.6 1 218 20 20 ASP H H 7.608 0.06 1 219 20 20 ASP HA H 4.645 0.06 1 220 20 20 ASP HB2 H 2.677 0.06 2 221 20 20 ASP HB3 H 2.677 0.06 2 222 20 20 ASP C C 176.293 0.6 1 223 20 20 ASP CA C 56.198 0.6 1 224 20 20 ASP CB C 43.08 0.6 1 225 20 20 ASP N N 117.462 0.6 1 226 21 21 THR H H 8.623 0.06 1 227 21 21 THR HA H 4.164 0.06 1 228 21 21 THR HB H 4.269 0.06 1 229 21 21 THR C C 175.015 0.6 1 230 21 21 THR CA C 65.596 0.6 1 231 21 21 THR CB C 68.46 0.6 1 232 21 21 THR N N 111.699 0.6 1 233 22 22 PHE H H 7.606 0.06 1 234 22 22 PHE HA H 5.11 0.06 1 235 22 22 PHE HB2 H 2.95 0.06 2 236 22 22 PHE HB3 H 2.95 0.06 2 237 22 22 PHE HD1 H 6.993 0.06 3 238 22 22 PHE HD2 H 6.993 0.06 3 239 22 22 PHE C C 170.154 0.6 1 240 22 22 PHE CA C 55.345 0.6 1 241 22 22 PHE CB C 41.126 0.6 1 242 22 22 PHE CD1 C 131.96 0.6 3 243 22 22 PHE CD2 C 131.96 0.6 3 244 22 22 PHE N N 113.721 0.6 1 245 23 23 ASP H H 9.045 0.06 1 246 23 23 ASP HA H 4.787 0.06 1 247 23 23 ASP HB2 H 2.961 0.06 2 248 23 23 ASP HB3 H 2.511 0.06 2 249 23 23 ASP C C 175.785 0.6 1 250 23 23 ASP CA C 53.871 0.6 1 251 23 23 ASP CB C 47.85 0.6 1 252 23 23 ASP N N 121.321 0.6 1 253 24 24 PHE H H 8.944 0.06 1 254 24 24 PHE HA H 6.087 0.06 1 255 24 24 PHE HB2 H 2.95 0.06 2 256 24 24 PHE HB3 H 2.95 0.06 2 257 24 24 PHE HD1 H 7.099 0.06 3 258 24 24 PHE HD2 H 7.099 0.06 3 259 24 24 PHE HE1 H 6.808 0.06 3 260 24 24 PHE HE2 H 6.808 0.06 3 261 24 24 PHE C C 172.639 0.6 1 262 24 24 PHE CA C 56.319 0.6 1 263 24 24 PHE CB C 43.62 0.6 1 264 24 24 PHE CD1 C 132.3 0.6 3 265 24 24 PHE CD2 C 132.06 0.6 3 266 24 24 PHE CE1 C 132.06 0.6 3 267 24 24 PHE CE2 C 132.5 0.6 3 268 24 24 PHE N N 114.948 0.6 1 269 25 25 LYS H H 9.098 0.06 1 270 25 25 LYS HA H 4.713 0.06 1 271 25 25 LYS HB2 H 1.853 0.06 2 272 25 25 LYS HB3 H 1.714 0.06 2 273 25 25 LYS HG2 H 1.450 0.06 2 274 25 25 LYS HG3 H 1.381 0.06 2 275 25 25 LYS C C 175.516 0.6 1 276 25 25 LYS CA C 54.610 0.6 1 277 25 25 LYS CB C 37.004 0.6 1 278 25 25 LYS CE C 42.142 0.6 1 279 25 25 LYS CG C 24.514 0.6 1 280 25 25 LYS N N 118.505 0.6 1 281 26 26 LEU H H 9.930 0.06 1 282 26 26 LEU HA H 5.019 0.06 1 283 26 26 LEU HB2 H 2.098 0.06 2 284 26 26 LEU HB3 H 1.887 0.06 2 285 26 26 LEU HD1 H 1.138 0.06 2 286 26 26 LEU HD2 H 1.138 0.06 2 287 26 26 LEU HG H 1.212 0.06 1 288 26 26 LEU C C 177.546 0.6 1 289 26 26 LEU CA C 54.22 0.6 1 290 26 26 LEU CB C 42.138 0.6 1 291 26 26 LEU CD1 C 25.832 0.6 2 292 26 26 LEU CD2 C 25.832 0.6 2 293 26 26 LEU CG C 26.643 0.6 1 294 26 26 LEU N N 125.25 0.6 1 295 27 27 ALA H H 8.01 0.06 1 296 27 27 ALA HA H 3.897 0.06 1 297 27 27 ALA HB H 1.208 0.06 1 298 27 27 ALA C C 179.107 0.6 1 299 27 27 ALA CA C 54.465 0.6 1 300 27 27 ALA CB C 17.9550 0.6 1 301 27 27 ALA N N 128.008 0.6 1 302 28 28 ALA H H 8.320 0.06 1 303 28 28 ALA HA H 3.736 0.06 1 304 28 28 ALA HB H 0.572 0.06 1 305 28 28 ALA C C 176.745 0.6 1 306 28 28 ALA CA C 53.417 0.6 1 307 28 28 ALA CB C 19.771 0.6 1 308 28 28 ALA N N 114.273 0.6 1 309 29 29 PHE H H 7.043 0.06 1 310 29 29 PHE HA H 5.242 0.06 1 311 29 29 PHE HB2 H 3.177 0.06 2 312 29 29 PHE HB3 H 2.812 0.06 2 313 29 29 PHE HD1 H 7.12 0.06 3 314 29 29 PHE HD2 H 7.12 0.06 3 315 29 29 PHE HE1 H 7.11 0.06 3 316 29 29 PHE HE2 H 7.11 0.06 3 317 29 29 PHE CA C 53.623 0.6 1 318 29 29 PHE CB C 41.253 0.6 1 319 29 29 PHE CD1 C 133.2 0.6 3 320 29 29 PHE CD2 C 133.2 0.6 3 321 29 29 PHE CE1 C 130.2 0.6 3 322 29 29 PHE CE2 C 130.2 0.6 3 323 29 29 PHE N N 112.267 0.6 1 324 30 30 PRO HA H 4.384 0.06 1 325 30 30 PRO HB2 H 2.218 0.06 2 326 30 30 PRO HB3 H 1.915 0.06 2 327 30 30 PRO HD2 H 3.574 0.06 2 328 30 30 PRO HD3 H 3.477 0.06 2 329 30 30 PRO HG2 H 1.989 0.06 2 330 30 30 PRO HG3 H 1.989 0.06 2 331 30 30 PRO C C 177.686 0.6 1 332 30 30 PRO CA C 64.889 0.6 1 333 30 30 PRO CB C 31.935 0.6 1 334 30 30 PRO CD C 49.74 0.6 1 335 30 30 PRO CG C 27.3 0.6 1 336 31 31 ASN H H 8.699 0.06 1 337 31 31 ASN HA H 4.785 0.06 1 338 31 31 ASN HB2 H 2.980 0.06 2 339 31 31 ASN HB3 H 2.791 0.06 2 340 31 31 ASN HD21 H 7.63 0.06 2 341 31 31 ASN HD22 H 7.009 0.06 2 342 31 31 ASN C C 174.507 0.6 1 343 31 31 ASN CA C 53.234 0.6 1 344 31 31 ASN CB C 38.9 0.6 1 345 31 31 ASN N N 115.305 0.6 1 346 31 31 ASN ND2 N 114.1 0.6 1 347 32 32 GLN H H 7.227 0.06 1 348 32 32 GLN HA H 4.585 0.06 1 349 32 32 GLN HB2 H 1.9 0.06 2 350 32 32 GLN HB3 H 1.9 0.06 2 351 32 32 GLN HG2 H 2.25 0.06 2 352 32 32 GLN HG3 H 2.25 0.06 2 353 32 32 GLN C C 174.827 0.6 1 354 32 32 GLN CA C 55.371 0.6 1 355 32 32 GLN CB C 31.85 0.6 1 356 32 32 GLN CG C 34.97 0.6 1 357 32 32 GLN N N 117.758 0.6 1 358 33 33 ASN H H 8.692 0.06 1 359 33 33 ASN HA H 4.591 0.06 1 360 33 33 ASN HB2 H 2.801 0.06 2 361 33 33 ASN HB3 H 2.617 0.06 2 362 33 33 ASN HD21 H 7.77 0.06 2 363 33 33 ASN HD22 H 6.86 0.06 2 364 33 33 ASN C C 176.830 0.6 1 365 33 33 ASN CA C 51.572 0.6 1 366 33 33 ASN CB C 40.280 0.6 1 367 33 33 ASN N N 120.622 0.6 1 368 33 33 ASN ND2 N 113.8 0.6 1 369 34 34 TYR H H 7.328 0.06 1 370 34 34 TYR HA H 4.225 0.06 1 371 34 34 TYR HB2 H 2.756 0.06 2 372 34 34 TYR HB3 H 2.580 0.06 2 373 34 34 TYR HD1 H 6.806 0.06 3 374 34 34 TYR HD2 H 6.806 0.06 3 375 34 34 TYR HE1 H 6.124 0.06 3 376 34 34 TYR HE2 H 6.124 0.06 3 377 34 34 TYR C C 177.022 0.6 1 378 34 34 TYR CA C 60.2 0.6 1 379 34 34 TYR CB C 37.54 0.6 1 380 34 34 TYR CD1 C 132.06 0.6 3 381 34 34 TYR CD2 C 132.06 0.6 3 382 34 34 TYR CE1 C 118.609 0.6 3 383 34 34 TYR CE2 C 118.609 0.6 3 384 34 34 TYR N N 117.43 0.6 1 385 35 35 ASP H H 7.944 0.06 1 386 35 35 ASP HA H 4.351 0.06 1 387 35 35 ASP HB2 H 2.863 0.06 2 388 35 35 ASP HB3 H 2.549 0.06 2 389 35 35 ASP C C 176.343 0.6 1 390 35 35 ASP CA C 54.950 0.6 1 391 35 35 ASP CB C 39.48 0.6 1 392 35 35 ASP N N 109.804 0.6 1 393 36 36 GLN H H 7.83 0.06 1 394 36 36 GLN HA H 4.419 0.06 1 395 36 36 GLN HB2 H 2.399 0.06 2 396 36 36 GLN HB3 H 2.148 0.06 2 397 36 36 GLN HG2 H 2.366 0.06 2 398 36 36 GLN HG3 H 2.366 0.06 2 399 36 36 GLN C C 175.491 0.6 1 400 36 36 GLN CA C 54.91 0.6 1 401 36 36 GLN CB C 31.008 0.6 1 402 36 36 GLN CG C 34.871 0.6 1 403 36 36 GLN N N 116.1 0.6 1 404 37 37 LEU H H 7.766 0.06 1 405 37 37 LEU HA H 4.567 0.06 1 406 37 37 LEU HB2 H 0.89 0.06 2 407 37 37 LEU HB3 H 0.89 0.06 2 408 37 37 LEU HD1 H -0.044 0.06 2 409 37 37 LEU HD2 H -0.044 0.06 2 410 37 37 LEU HG H 0.71 0.06 1 411 37 37 LEU C C 175.435 0.6 1 412 37 37 LEU CA C 53.073 0.6 1 413 37 37 LEU CB C 45.05 0.6 1 414 37 37 LEU CD1 C 22.35 0.6 2 415 37 37 LEU CD2 C 22.35 0.6 2 416 37 37 LEU CG C 25.52 0.6 1 417 37 37 LEU N N 122.471 0.6 1 418 38 38 LEU H H 8.806 0.06 1 419 38 38 LEU HA H 4.576 0.06 1 420 38 38 LEU HB2 H 1.667 0.06 2 421 38 38 LEU HB3 H 1.667 0.06 2 422 38 38 LEU HG H 0.880 0.06 1 423 38 38 LEU CA C 53.340 0.6 1 424 38 38 LEU CB C 42.4 0.6 1 425 38 38 LEU CG C 25.94 0.6 1 426 38 38 LEU N N 123.422 0.6 1 427 39 39 PRO HA H 3.770 0.06 1 428 39 39 PRO HB2 H 2.39 0.06 2 429 39 39 PRO HB3 H 2.39 0.06 2 430 39 39 PRO HG2 H 2.24 0.06 2 431 39 39 PRO HG3 H 1.72 0.06 2 432 39 39 PRO CA C 66.56 0.6 1 433 39 39 PRO CB C 32.0 0.6 1 434 39 39 PRO CG C 28.05 0.6 1 435 40 40 SER H H 9.189 0.06 1 436 40 40 SER HA H 5.043 0.06 1 437 40 40 SER HB2 H 3.943 0.06 2 438 40 40 SER HB3 H 3.943 0.06 2 439 40 40 SER CA C 61.72 0.6 1 440 40 40 SER N N 110.942 0.6 1 441 41 41 GLN H H 7.45 0.06 1 442 41 41 GLN HA H 4.285 0.06 1 443 41 41 GLN HB2 H 1.958 0.06 2 444 41 41 GLN HB3 H 2.458 0.06 2 445 41 41 GLN HG2 H 2.487 0.06 2 446 41 41 GLN HG3 H 2.348 0.06 2 447 41 41 GLN C C 179.564 0.6 1 448 41 41 GLN CA C 59.0 0.6 1 449 41 41 GLN CB C 29.976 0.6 1 450 41 41 GLN CG C 36.2 0.6 1 451 41 41 GLN N N 121.997 0.6 1 452 42 42 ILE H H 7.416 0.06 1 453 42 42 ILE HA H 3.517 0.06 1 454 42 42 ILE HB H 1.613 0.06 1 455 42 42 ILE HD1 H -0.204 0.06 1 456 42 42 ILE HG12 H 0.806 0.06 2 457 42 42 ILE HG13 H 0.806 0.06 2 458 42 42 ILE HG2 H 0.596 0.06 1 459 42 42 ILE CA C 65.210 0.6 1 460 42 42 ILE CB C 37.448 0.6 1 461 42 42 ILE CD1 C 15.555 0.6 1 462 42 42 ILE CG1 C 29.324 0.6 1 463 42 42 ILE CG2 C 14.738 0.6 1 464 42 42 ILE N N 120.598 0.6 1 465 43 43 TYR H H 8.803 0.06 1 466 43 43 TYR HA H 3.833 0.06 1 467 43 43 TYR HB2 H 3.251 0.06 2 468 43 43 TYR HB3 H 3.251 0.06 2 469 43 43 TYR HD1 H 6.552 0.06 3 470 43 43 TYR HD2 H 6.552 0.06 3 471 43 43 TYR C C 177.348 0.6 1 472 43 43 TYR CA C 62.545 0.6 1 473 43 43 TYR CB C 39.973 0.6 1 474 43 43 TYR CD1 C 132.71 0.6 3 475 43 43 TYR CD2 C 132.71 0.6 3 476 43 43 TYR N N 120.164 0.6 1 477 44 44 LYS H H 8.010 0.06 1 478 44 44 LYS HA H 4.255 0.06 1 479 44 44 LYS HB2 H 2.05 0.06 2 480 44 44 LYS HB3 H 2.009 0.06 2 481 44 44 LYS HD2 H 1.767 0.06 2 482 44 44 LYS HD3 H 1.767 0.06 2 483 44 44 LYS HG2 H 1.99 0.06 2 484 44 44 LYS HG3 H 1.693 0.06 2 485 44 44 LYS C C 177.959 0.6 1 486 44 44 LYS CA C 58.292 0.6 1 487 44 44 LYS CB C 34.018 0.6 1 488 44 44 LYS CD C 29.328 0.6 1 489 44 44 LYS CE C 42.298 0.6 1 490 44 44 LYS CG C 26.68 0.6 1 491 44 44 LYS N N 112.505 0.6 1 492 45 45 ASN H H 7.343 0.06 1 493 45 45 ASN HA H 5.344 0.06 1 494 45 45 ASN HB2 H 2.82 0.06 2 495 45 45 ASN HB3 H 2.444 0.06 2 496 45 45 ASN C C 177.526 0.6 1 497 45 45 ASN CA C 54.405 0.6 1 498 45 45 ASN CB C 42.1 0.6 1 499 45 45 ASN N N 110.975 0.6 1 500 45 45 ASN ND2 N 110.67 0.6 1 501 46 46 TYR H H 8.367 0.06 1 502 46 46 TYR HA H 5.35 0.06 1 503 46 46 TYR HB2 H 2.980 0.06 2 504 46 46 TYR HB3 H 3.140 0.06 2 505 46 46 TYR C C 177.348 0.6 1 506 46 46 TYR CA C 61.422 0.6 1 507 46 46 TYR CB C 36.26 0.6 1 508 46 46 TYR CE1 C 118.11 0.6 3 509 46 46 TYR CE2 C 118.11 0.6 3 510 46 46 TYR N N 123.444 0.6 1 511 47 47 TYR HA H 4.079 0.06 1 512 47 47 TYR HB2 H 2.899 0.06 2 513 47 47 TYR HB3 H 2.745 0.06 2 514 47 47 TYR C C 175.748 0.6 1 515 47 47 TYR CA C 59.325 0.6 1 516 47 47 TYR CB C 36.434 0.6 1 517 48 48 GLN H H 6.629 0.06 1 518 48 48 GLN HA H 3.858 0.06 1 519 48 48 GLN HB2 H 2.051 0.06 2 520 48 48 GLN HB3 H 1.820 0.06 2 521 48 48 GLN HG2 H 1.791 0.06 2 522 48 48 GLN HG3 H 1.48 0.06 2 523 48 48 GLN C C 176.070 0.6 1 524 48 48 GLN CA C 57.37 0.6 1 525 48 48 GLN CB C 28.192 0.6 1 526 48 48 GLN CG C 34.22 0.6 1 527 48 48 GLN N N 117.6 0.6 1 528 49 49 GLY H H 7.729 0.06 1 529 49 49 GLY HA2 H 4.656 0.06 2 530 49 49 GLY HA3 H 3.868 0.06 2 531 49 49 GLY CA C 45.292 0.6 1 532 49 49 GLY N N 106.971 0.6 1 533 50 50 ILE H H 8.845 0.06 1 534 50 50 ILE HA H 5.022 0.06 1 535 50 50 ILE HB H 1.90 0.06 1 536 50 50 ILE HD1 H 0.924 0.06 1 537 50 50 ILE HG12 H 1.978 0.06 2 538 50 50 ILE HG13 H 1.14 0.06 2 539 50 50 ILE HG2 H 1.07 0.06 1 540 50 50 ILE C C 174.448 0.6 1 541 50 50 ILE CA C 60.736 0.6 1 542 50 50 ILE CB C 42.550 0.6 1 543 50 50 ILE CD1 C 15.466 0.6 1 544 50 50 ILE CG1 C 27.6 0.6 1 545 50 50 ILE CG2 C 18.52 0.6 1 546 50 50 ILE N N 125.81 0.6 1 547 51 51 GLU H H 9.280 0.06 1 548 51 51 GLU HA H 4.865 0.06 1 549 51 51 GLU HB2 H 2.039 0.06 2 550 51 51 GLU HB3 H 1.930 0.06 2 551 51 51 GLU HG2 H 2.307 0.06 2 552 51 51 GLU HG3 H 2.307 0.06 2 553 51 51 GLU C C 175.340 0.6 1 554 51 51 GLU CA C 54.882 0.6 1 555 51 51 GLU CB C 32.703 0.6 1 556 51 51 GLU CG C 36.198 0.6 1 557 51 51 GLU N N 127.617 0.6 1 558 52 52 ILE H H 9.061 0.06 1 559 52 52 ILE HA H 4.852 0.06 1 560 52 52 ILE HB H 2.15 0.06 1 561 52 52 ILE HD1 H 0.822 0.06 1 562 52 52 ILE HG12 H 1.708 0.06 2 563 52 52 ILE HG13 H 1.538 0.06 2 564 52 52 ILE HG2 H 0.978 0.06 1 565 52 52 ILE C C 175.798 0.6 1 566 52 52 ILE CA C 59.055 0.6 1 567 52 52 ILE CB C 38.804 0.6 1 568 52 52 ILE CD1 C 11.594 0.6 1 569 52 52 ILE CG1 C 27.518 0.6 1 570 52 52 ILE CG2 C 16.798 0.6 1 571 52 52 ILE N N 126.210 0.6 1 572 53 53 GLN H H 8.755 0.06 1 573 53 53 GLN HA H 4.656 0.06 1 574 53 53 GLN HB2 H 1.942 0.06 2 575 53 53 GLN HB3 H 1.860 0.06 2 576 53 53 GLN HG2 H 2.265 0.06 2 577 53 53 GLN HG3 H 2.265 0.06 2 578 53 53 GLN C C 173.594 0.6 1 579 53 53 GLN CA C 54.703 0.6 1 580 53 53 GLN CB C 29.173 0.6 1 581 53 53 GLN CG C 33.455 0.6 1 582 53 53 GLN N N 127.724 0.6 1 583 54 54 GLN H H 9.235 0.06 1 584 54 54 GLN HA H 4.3 0.06 1 585 54 54 GLN HB2 H 2.194 0.06 2 586 54 54 GLN HB3 H 2.06 0.06 2 587 54 54 GLN HG2 H 2.4 0.06 2 588 54 54 GLN HG3 H 2.4 0.06 2 589 54 54 GLN C C 174.810 0.6 1 590 54 54 GLN CA C 56.0 0.6 1 591 54 54 GLN CB C 29.22 0.6 1 592 54 54 GLN CG C 34.0 0.6 1 593 54 54 GLN N N 127.228 0.6 1 594 55 55 HIS H H 8.501 0.06 1 595 55 55 HIS HA H 4.963 0.06 1 596 55 55 HIS HB2 H 3.329 0.06 2 597 55 55 HIS HB3 H 3.107 0.06 2 598 55 55 HIS HD2 H 6.53 0.06 1 599 55 55 HIS C C 175.148 0.6 1 600 55 55 HIS CA C 55.524 0.6 1 601 55 55 HIS CB C 31.7 0.6 1 602 55 55 HIS CD2 C 118.6 0.6 1 603 55 55 HIS N N 123.757 0.6 1 604 56 56 LYS H H 7.444 0.06 1 605 56 56 LYS HA H 4.671 0.06 1 606 56 56 LYS HB2 H 1.346 0.06 2 607 56 56 LYS HB3 H 1.266 0.06 2 608 56 56 LYS HD2 H 1.52 0.06 2 609 56 56 LYS HD3 H 1.52 0.06 2 610 56 56 LYS HG2 H 1.342 0.06 2 611 56 56 LYS HG3 H 1.215 0.06 2 612 56 56 LYS C C 174.915 0.6 1 613 56 56 LYS CA C 54.735 0.6 1 614 56 56 LYS CB C 38.503 0.6 1 615 56 56 LYS CD C 29.554 0.6 1 616 56 56 LYS CE C 42.15 0.6 1 617 56 56 LYS CG C 25.599 0.6 1 618 56 56 LYS N N 115.021 0.6 1 619 57 57 TYR H H 8.881 0.06 1 620 57 57 TYR HA H 4.750 0.06 1 621 57 57 TYR HB2 H 3.357 0.06 2 622 57 57 TYR HB3 H 3.067 0.06 2 623 57 57 TYR HD1 H 6.93 0.06 3 624 57 57 TYR HD2 H 6.93 0.06 3 625 57 57 TYR HE1 H 6.53 0.06 3 626 57 57 TYR HE2 H 6.53 0.06 3 627 57 57 TYR C C 177.055 0.6 1 628 57 57 TYR CA C 58.251 0.6 1 629 57 57 TYR CB C 36.303 0.6 1 630 57 57 TYR CD1 C 132.76 0.6 3 631 57 57 TYR CD2 C 132.76 0.6 3 632 57 57 TYR CE1 C 118.66 0.6 3 633 57 57 TYR CE2 C 118.66 0.6 3 634 57 57 TYR N N 113.634 0.6 1 635 58 58 GLN H H 9.344 0.06 1 636 58 58 GLN HA H 4.060 0.06 1 637 58 58 GLN HB2 H 2.089 0.06 2 638 58 58 GLN HB3 H 1.943 0.06 2 639 58 58 GLN HE21 H 7.66 0.06 2 640 58 58 GLN HE22 H 7.35 0.06 2 641 58 58 GLN HG2 H 2.554 0.06 2 642 58 58 GLN HG3 H 2.04 0.06 2 643 58 58 GLN C C 177.751 0.6 1 644 58 58 GLN CA C 60.835 0.6 1 645 58 58 GLN CB C 28.275 0.6 1 646 58 58 GLN CG C 34.585 0.6 1 647 58 58 GLN N N 119.012 0.6 1 648 58 58 GLN NE2 N 109.5 0.6 1 649 59 59 ASN H H 8.717 0.06 1 650 59 59 ASN HA H 4.636 0.06 1 651 59 59 ASN HB2 H 2.791 0.06 2 652 59 59 ASN HB3 H 2.792 0.06 2 653 59 59 ASN HD21 H 7.77 0.06 2 654 59 59 ASN HD22 H 7.02 0.06 2 655 59 59 ASN C C 175.860 0.6 1 656 59 59 ASN CA C 54.717 0.6 1 657 59 59 ASN CB C 38.638 0.6 1 658 59 59 ASN N N 113.155 0.6 1 659 59 59 ASN ND2 N 113.9 0.6 1 660 60 60 GLU H H 8.153 0.06 1 661 60 60 GLU HA H 4.347 0.06 1 662 60 60 GLU HB2 H 2.166 0.06 2 663 60 60 GLU HB3 H 2.053 0.06 2 664 60 60 GLU HG2 H 2.52 0.06 2 665 60 60 GLU HG3 H 2.52 0.06 2 666 60 60 GLU C C 176.792 0.6 1 667 60 60 GLU CA C 59.212 0.6 1 668 60 60 GLU CB C 32.136 0.6 1 669 60 60 GLU CG C 36.480 0.6 1 670 60 60 GLU N N 117.194 0.6 1 671 61 61 LEU H H 8.638 0.06 1 672 61 61 LEU HA H 5.635 0.06 1 673 61 61 LEU HB2 H 2.14 0.06 2 674 61 61 LEU HB3 H 1.31 0.06 2 675 61 61 LEU HD1 H 0.89 0.06 2 676 61 61 LEU HD2 H 0.89 0.06 2 677 61 61 LEU HG H 0.65 0.06 1 678 61 61 LEU C C 174.291 0.6 1 679 61 61 LEU CA C 54.202 0.6 1 680 61 61 LEU CB C 46.5 0.6 1 681 61 61 LEU CD1 C 24.99 0.6 2 682 61 61 LEU CD2 C 24.99 0.6 2 683 61 61 LEU CG C 26.637 0.6 1 684 61 61 LEU N N 123.189 0.6 1 685 62 62 ASP H H 8.801 0.06 1 686 62 62 ASP HA H 5.33 0.06 1 687 62 62 ASP HB2 H 2.667 0.06 2 688 62 62 ASP HB3 H 2.431 0.06 2 689 62 62 ASP C C 174.580 0.6 1 690 62 62 ASP CA C 53.151 0.6 1 691 62 62 ASP CB C 45.273 0.6 1 692 62 62 ASP N N 125.578 0.6 1 693 63 63 ILE H H 7.864 0.06 1 694 63 63 ILE HA H 4.289 0.06 1 695 63 63 ILE HB H 1.203 0.06 1 696 63 63 ILE HD1 H 0.404 0.06 1 697 63 63 ILE HG12 H 1.32 0.06 2 698 63 63 ILE HG13 H 1.32 0.06 2 699 63 63 ILE HG2 H -0.076 0.06 1 700 63 63 ILE C C 173.538 0.6 1 701 63 63 ILE CA C 60.967 0.6 1 702 63 63 ILE CB C 41.301 0.6 1 703 63 63 ILE CD1 C 14.72 0.6 1 704 63 63 ILE CG1 C 27.4 0.6 1 705 63 63 ILE CG2 C 15.98 0.6 1 706 63 63 ILE N N 122.782 0.6 1 707 64 64 LYS H H 8.170 0.06 1 708 64 64 LYS HA H 4.476 0.06 1 709 64 64 LYS HB2 H 1.65 0.06 2 710 64 64 LYS HB3 H 1.65 0.06 2 711 64 64 LYS HD2 H 1.65 0.06 2 712 64 64 LYS HD3 H 1.65 0.06 2 713 64 64 LYS HG2 H 1.461 0.06 2 714 64 64 LYS HG3 H 1.308 0.06 2 715 64 64 LYS C C 175.569 0.6 1 716 64 64 LYS CA C 54.537 0.6 1 717 64 64 LYS CB C 36.45 0.6 1 718 64 64 LYS CD C 29.01 0.6 1 719 64 64 LYS CE C 42.586 0.6 1 720 64 64 LYS CG C 25.004 0.6 1 721 64 64 LYS N N 124.657 0.6 1 722 65 65 ILE H H 8.6 0.06 1 723 65 65 ILE HA H 4.06 0.06 1 724 65 65 ILE HB H 1.345 0.06 1 725 65 65 ILE HD1 H 0.428 0.06 1 726 65 65 ILE HG2 H -0.269 0.06 1 727 65 65 ILE CA C 60.9 0.6 1 728 65 65 ILE CB C 38.68 0.6 1 729 65 65 ILE CD1 C 15.07 0.6 1 730 65 65 ILE CG1 C 27.47 0.6 1 731 65 65 ILE CG2 C 17.25 0.6 1 732 65 65 ILE N N 123.131 0.6 1 733 66 66 ILE HA H 4.07 0.06 1 734 66 66 ILE HB H 1.849 0.06 1 735 66 66 ILE HD1 H 0.85 0.06 1 736 66 66 ILE HG12 H 1.339 0.06 2 737 66 66 ILE HG13 H 0.97 0.06 2 738 66 66 ILE HG2 H 0.85 0.06 1 739 66 66 ILE C C 175.719 0.6 1 740 66 66 ILE CA C 61.3 0.6 1 741 66 66 ILE CB C 38.196 0.6 1 742 66 66 ILE CD1 C 12.9 0.6 1 743 66 66 ILE CG1 C 26.7 0.6 1 744 66 66 ILE CG2 C 17.6 0.6 1 745 67 67 ASN H H 7.141 0.06 1 746 67 67 ASN HA H 4.27 0.06 1 747 67 67 ASN HB2 H 2.796 0.06 2 748 67 67 ASN HB3 H 2.796 0.06 2 749 67 67 ASN C C 171.998 0.6 1 750 67 67 ASN CA C 52.874 0.6 1 751 67 67 ASN CB C 41.891 0.6 1 752 67 67 ASN N N 112.344 0.6 1 753 68 68 PHE H H 6.40 0.06 1 754 68 68 PHE HA H 4.940 0.06 1 755 68 68 PHE HB2 H 2.611 0.06 2 756 68 68 PHE HB3 H 2.337 0.06 2 757 68 68 PHE HD1 H 6.212 0.06 3 758 68 68 PHE HD2 H 6.212 0.06 3 759 68 68 PHE HE1 H 6.52 0.06 3 760 68 68 PHE HE2 H 6.52 0.06 3 761 68 68 PHE C C 173.523 0.6 1 762 68 68 PHE CA C 56.79 0.6 1 763 68 68 PHE CB C 42.357 0.6 1 764 68 68 PHE CD1 C 131.8 0.6 3 765 68 68 PHE CD2 C 131.8 0.6 3 766 68 68 PHE CE1 C 130.3 0.6 3 767 68 68 PHE CE2 C 130.3 0.6 3 768 68 68 PHE N N 114.298 0.6 1 769 69 69 LEU H H 9.15 0.06 1 770 69 69 LEU HA H 4.815 0.06 1 771 69 69 LEU HB2 H 1.612 0.06 2 772 69 69 LEU HB3 H 1.364 0.06 1 773 69 69 LEU HD1 H 0.85 0.06 2 774 69 69 LEU HD2 H 0.85 0.06 2 775 69 69 LEU HG H 1.448 0.06 1 776 69 69 LEU C C 176.112 0.6 1 777 69 69 LEU CA C 53.542 0.6 1 778 69 69 LEU CB C 45.689 0.6 1 779 69 69 LEU CD1 C 25.85 0.6 2 780 69 69 LEU CD2 C 25.85 0.6 2 781 69 69 LEU CG C 27.0 0.6 1 782 69 69 LEU N N 119.32 0.6 1 783 70 70 TYR H H 8.79 0.06 1 784 70 70 TYR HA H 5.01 0.06 1 785 70 70 TYR HB2 H 2.96 0.06 2 786 70 70 TYR HB3 H 2.327 0.06 2 787 70 70 TYR HD1 H 6.619 0.06 3 788 70 70 TYR HD2 H 6.619 0.06 3 789 70 70 TYR HE1 H 6.069 0.06 3 790 70 70 TYR HE2 H 6.069 0.06 3 791 70 70 TYR CA C 54.420 0.6 1 792 70 70 TYR CB C 37.2 0.6 1 793 70 70 TYR CD1 C 131.32 0.6 3 794 70 70 TYR CD2 C 131.32 0.6 3 795 70 70 TYR CE1 C 117 0.6 3 796 70 70 TYR CE2 C 117 0.6 3 797 70 70 TYR N N 121.9 0.6 1 798 72 72 ASP HA H 4.756 0.06 1 799 72 72 ASP HB2 H 2.8 0.06 2 800 72 72 ASP HB3 H 2.8 0.06 2 801 72 72 ASP C C 176.532 0.6 1 802 72 72 ASP CA C 54.141 0.6 1 803 72 72 ASP CB C 41.19 0.6 1 804 73 73 GLY H H 7.812 0.06 1 805 73 73 GLY HA2 H 4.296 0.06 2 806 73 73 GLY HA3 H 3.92 0.06 2 807 73 73 GLY C C 173.284 0.6 1 808 73 73 GLY CA C 46.12 0.6 1 809 73 73 GLY N N 106.396 0.6 1 810 74 74 ASP H H 7.689 0.06 1 811 74 74 ASP HA H 4.849 0.06 1 812 74 74 ASP HB2 H 2.786 0.06 2 813 74 74 ASP HB3 H 2.434 0.06 2 814 74 74 ASP C C 175.359 0.6 1 815 74 74 ASP CA C 52.880 0.6 1 816 74 74 ASP CB C 43.442 0.6 1 817 74 74 ASP N N 119.728 0.6 1 818 75 75 PHE H H 8.343 0.06 1 819 75 75 PHE HB2 H 2.550 0.06 2 820 75 75 PHE HB3 H 2.04 0.06 2 821 75 75 PHE HD1 H 6.6 0.06 3 822 75 75 PHE HD2 H 6.6 0.06 3 823 75 75 PHE HE1 H 7.09 0.06 3 824 75 75 PHE HE2 H 7.09 0.06 3 825 75 75 PHE CA C 59.267 0.6 1 826 75 75 PHE CB C 34.7 0.6 1 827 75 75 PHE CD1 C 132.9 0.6 3 828 75 75 PHE CD2 C 132.9 0.6 3 829 75 75 PHE CE1 C 131.8 0.6 3 830 75 75 PHE CE2 C 131.8 0.6 3 831 75 75 PHE N N 125.786 0.6 1 832 76 76 GLY H H 7.439 0.06 1 833 76 76 GLY HA2 H 3.371 0.06 2 834 76 76 GLY HA3 H 3.22 0.06 2 835 76 76 GLY C C 176.492 0.6 1 836 76 76 GLY CA C 46.674 0.6 1 837 76 76 GLY N N 110.87 0.6 1 838 77 77 SER H H 7.893 0.06 1 839 77 77 SER HA H 4.050 0.06 1 840 77 77 SER HB2 H 3.876 0.06 2 841 77 77 SER HB3 H 3.876 0.06 2 842 77 77 SER C C 176.482 0.6 1 843 77 77 SER CA C 60.766 0.6 1 844 77 77 SER CB C 62.53 0.6 1 845 77 77 SER N N 117.851 0.6 1 846 78 78 ALA H H 7.38 0.06 1 847 78 78 ALA HA H 4.33 0.06 1 848 78 78 ALA HB H 1.682 0.06 1 849 78 78 ALA C C 180.172 0.6 1 850 78 78 ALA CA C 55.141 0.6 1 851 78 78 ALA CB C 19.771 0.6 1 852 78 78 ALA N N 124.8 0.6 1 853 79 79 ASN H H 8.471 0.06 1 854 79 79 ASN HA H 4.63 0.06 1 855 79 79 ASN HB2 H 2.775 0.06 2 856 79 79 ASN HB3 H 2.775 0.06 2 857 79 79 ASN C C 177.640 0.6 1 858 79 79 ASN CA C 55.078 0.6 1 859 79 79 ASN CB C 38.271 0.6 1 860 79 79 ASN N N 116.675 0.6 1 861 80 80 LYS H H 8.042 0.06 1 862 80 80 LYS HA H 4.184 0.06 1 863 80 80 LYS HB2 H 1.86 0.06 2 864 80 80 LYS HB3 H 1.86 0.06 2 865 80 80 LYS HD2 H 1.6 0.06 2 866 80 80 LYS HD3 H 1.6 0.06 2 867 80 80 LYS HG2 H 1.449 0.06 2 868 80 80 LYS HG3 H 1.364 0.06 2 869 80 80 LYS C C 177.367 0.6 1 870 80 80 LYS CA C 59.07 0.6 1 871 80 80 LYS CB C 32.65 0.6 1 872 80 80 LYS CD C 29.5 0.6 1 873 80 80 LYS CE C 42.145 0.6 1 874 80 80 LYS CG C 25.0 0.6 1 875 80 80 LYS N N 120.911 0.6 1 876 81 81 ASN H H 7.640 0.06 1 877 81 81 ASN HA H 4.850 0.06 1 878 81 81 ASN HB2 H 2.9 0.06 2 879 81 81 ASN HB3 H 2.9 0.06 2 880 81 81 ASN C C 176.702 0.6 1 881 81 81 ASN CA C 53.275 0.6 1 882 81 81 ASN CB C 40.2 0.6 1 883 81 81 ASN N N 112.6 0.6 1 884 82 82 GLY H H 8.551 0.06 1 885 82 82 GLY HA2 H 3.89 0.06 2 886 82 82 GLY HA3 H 3.70 0.06 2 887 82 82 GLY C C 173.372 0.6 1 888 82 82 GLY CA C 48.35 0.6 1 889 82 82 GLY N N 113.307 0.6 1 890 83 83 THR H H 7.963 0.06 1 891 83 83 THR HA H 5.564 0.06 1 892 83 83 THR HB H 4.028 0.06 1 893 83 83 THR HG2 H 1.162 0.06 1 894 83 83 THR CA C 60.303 0.6 1 895 83 83 THR CB C 72.127 0.6 1 896 83 83 THR CG2 C 22.276 0.6 1 897 83 83 THR N N 111.624 0.6 1 898 84 84 LEU H H 8.6 0.06 1 899 84 84 LEU HA H 4.774 0.06 1 900 84 84 LEU HB2 H 1.47 0.06 2 901 84 84 LEU HB3 H 1.47 0.06 2 902 84 84 LEU HD1 H 0.863 0.06 2 903 84 84 LEU HD2 H 0.365 0.06 2 904 84 84 LEU C C 175.300 0.6 1 905 84 84 LEU CA C 53.876 0.6 1 906 84 84 LEU CB C 49.9 0.6 1 907 84 84 LEU CD1 C 25.5 0.6 2 908 84 84 LEU CD2 C 25.5 0.6 2 909 84 84 LEU N N 118.084 0.6 1 910 85 85 LYS H H 8.893 0.06 1 911 85 85 LYS HA H 5.287 0.06 1 912 85 85 LYS HB2 H 1.615 0.06 2 913 85 85 LYS HB3 H 1.543 0.06 2 914 85 85 LYS HD2 H 1.66 0.06 2 915 85 85 LYS HD3 H 1.66 0.06 2 916 85 85 LYS HG2 H 1.3 0.06 2 917 85 85 LYS HG3 H 1.3 0.06 2 918 85 85 LYS C C 174.616 0.6 1 919 85 85 LYS CA C 55.324 0.6 1 920 85 85 LYS CB C 34.906 0.6 1 921 85 85 LYS CD C 30.134 0.6 1 922 85 85 LYS CE C 42.060 0.6 1 923 85 85 LYS CG C 26.279 0.6 1 924 85 85 LYS N N 117.951 0.6 1 925 86 86 LEU H H 9.397 0.06 1 926 86 86 LEU HA H 4.348 0.06 1 927 86 86 LEU HB2 H 1.67 0.06 2 928 86 86 LEU HB3 H 1.29 0.06 2 929 86 86 LEU HD1 H 1.021 0.06 2 930 86 86 LEU HD2 H 1.021 0.06 2 931 86 86 LEU HG H 0.84 0.06 1 932 86 86 LEU C C 175.209 0.6 1 933 86 86 LEU CA C 54.659 0.6 1 934 86 86 LEU CB C 43.640 0.6 1 935 86 86 LEU CD1 C 24.75 0.6 2 936 86 86 LEU CD2 C 24.75 0.6 2 937 86 86 LEU CG C 26.7 0.6 1 938 86 86 LEU N N 125.172 0.6 1 939 87 87 SER H H 7.899 0.06 1 940 87 87 SER HA H 4.795 0.06 1 941 87 87 SER HB2 H 3.7 0.06 2 942 87 87 SER HB3 H 3.32 0.06 2 943 87 87 SER C C 173.321 0.6 1 944 87 87 SER CA C 56.856 0.6 1 945 87 87 SER CB C 62.763 0.6 1 946 87 87 SER N N 117.129 0.6 1 947 88 88 LEU H H 9.163 0.06 1 948 88 88 LEU HA H 5.102 0.06 1 949 88 88 LEU HB2 H 1.95 0.06 2 950 88 88 LEU HB3 H 1.062 0.06 2 951 88 88 LEU HD1 H 0.482 0.06 2 952 88 88 LEU HD2 H 0.482 0.06 2 953 88 88 LEU HG H 1.66 0.06 1 954 88 88 LEU C C 176.161 0.6 1 955 88 88 LEU CA C 53.199 0.6 1 956 88 88 LEU CB C 44.140 0.6 1 957 88 88 LEU CD1 C 24.99 0.6 2 958 88 88 LEU CD2 C 24.99 0.6 2 959 88 88 LEU CG C 26.640 0.6 1 960 88 88 LEU N N 125.681 0.6 1 961 89 89 MET H H 8.987 0.06 1 962 89 89 MET HA H 4.573 0.06 1 963 89 89 MET HB2 H 1.91 0.06 2 964 89 89 MET HB3 H 1.64 0.06 2 965 89 89 MET C C 174.325 0.6 1 966 89 89 MET CA C 55.175 0.6 1 967 89 89 MET CB C 35.95 0.6 1 968 89 89 MET CG C 31.899 0.6 1 969 89 89 MET N N 123.211 0.6 1 970 90 90 LEU H H 9.377 0.06 1 971 90 90 LEU HA H 5.332 0.06 1 972 90 90 LEU HB2 H 1.92 0.06 2 973 90 90 LEU HB3 H 1.92 0.06 2 974 90 90 LEU HD1 H 0.78 0.06 2 975 90 90 LEU HD2 H 0.78 0.06 2 976 90 90 LEU HG H 0.745 0.06 1 977 90 90 LEU C C 175.073 0.6 1 978 90 90 LEU CA C 52.282 0.6 1 979 90 90 LEU CB C 42.525 0.6 1 980 90 90 LEU CD1 C 26.0 0.6 2 981 90 90 LEU CD2 C 26.0 0.6 2 982 90 90 LEU CG C 27.24 0.6 1 983 90 90 LEU N N 129.861 0.6 1 984 91 91 THR H H 8.862 0.06 1 985 91 91 THR HA H 4.902 0.06 1 986 91 91 THR HB H 3.884 0.06 1 987 91 91 THR HG2 H 0.864 0.06 1 988 91 91 THR C C 173.788 0.6 1 989 91 91 THR CA C 62.358 0.6 1 990 91 91 THR CB C 70.071 0.6 1 991 91 91 THR CG2 C 20.401 0.6 1 992 91 91 THR N N 119.062 0.6 1 993 92 92 ASP H H 8.762 0.06 1 994 92 92 ASP HA H 4.380 0.06 1 995 92 92 ASP HB2 H 2.774 0.06 2 996 92 92 ASP HB3 H 1.025 0.06 2 997 92 92 ASP C C 176.864 0.6 1 998 92 92 ASP CA C 53.264 0.6 1 999 92 92 ASP CB C 40.00 0.6 1 1000 92 92 ASP N N 126.719 0.6 1 1001 93 93 LYS H H 7.785 0.06 1 1002 93 93 LYS HA H 3.942 0.06 1 1003 93 93 LYS HB2 H 1.920 0.06 2 1004 93 93 LYS HB3 H 1.439 0.06 2 1005 93 93 LYS HD2 H 1.56 0.06 2 1006 93 93 LYS HD3 H 1.56 0.06 2 1007 93 93 LYS HG2 H 1.31 0.06 2 1008 93 93 LYS HG3 H 1.31 0.06 2 1009 93 93 LYS C C 177.77 0.6 1 1010 93 93 LYS CA C 58.889 0.6 1 1011 93 93 LYS CB C 32.179 0.6 1 1012 93 93 LYS CD C 29.300 0.6 1 1013 93 93 LYS CE C 41.879 0.6 1 1014 93 93 LYS CG C 25.99 0.6 1 1015 93 93 LYS N N 125.071 0.6 1 1016 94 94 LYS H H 8.571 0.06 1 1017 94 94 LYS HA H 4.190 0.06 1 1018 94 94 LYS HB2 H 1.948 0.06 2 1019 94 94 LYS HB3 H 1.805 0.06 2 1020 94 94 LYS HD2 H 1.724 0.06 2 1021 94 94 LYS HD3 H 1.724 0.06 2 1022 94 94 LYS HG2 H 1.549 0.06 2 1023 94 94 LYS HG3 H 1.428 0.06 2 1024 94 94 LYS C C 177.809 0.6 1 1025 94 94 LYS CA C 58.452 0.6 1 1026 94 94 LYS CB C 32.2 0.6 1 1027 94 94 LYS CD C 28.914 0.6 1 1028 94 94 LYS CE C 42.142 0.6 1 1029 94 94 LYS CG C 25.386 0.6 1 1030 94 94 LYS N N 118.112 0.6 1 1031 95 95 ASN H H 7.18 0.06 1 1032 95 95 ASN HA H 4.774 0.06 1 1033 95 95 ASN HB2 H 2.655 0.06 2 1034 95 95 ASN HB3 H 2.655 0.06 2 1035 95 95 ASN HD21 H 8.08 0.06 2 1036 95 95 ASN HD22 H 6.76 0.06 2 1037 95 95 ASN C C 174.838 0.6 1 1038 95 95 ASN CA C 52.545 0.6 1 1039 95 95 ASN CB C 39.515 0.6 1 1040 95 95 ASN N N 113.292 0.6 1 1041 95 95 ASN ND2 N 114.5 0.6 1 1042 96 96 ASN H H 8.297 0.06 1 1043 96 96 ASN HA H 4.15 0.06 1 1044 96 96 ASN HB2 H 3.0 0.06 2 1045 96 96 ASN HB3 H 2.711 0.06 2 1046 96 96 ASN HD21 H 7.48 0.06 2 1047 96 96 ASN HD22 H 6.72 0.06 2 1048 96 96 ASN C C 173.719 0.6 1 1049 96 96 ASN CA C 54.560 0.6 1 1050 96 96 ASN CB C 37.273 0.6 1 1051 96 96 ASN N N 117.305 0.6 1 1052 96 96 ASN ND2 N 112.4 0.6 1 1053 97 97 GLN H H 7.514 0.06 1 1054 97 97 GLN HA H 4.353 0.06 1 1055 97 97 GLN HB2 H 1.787 0.06 2 1056 97 97 GLN HB3 H 1.787 0.06 2 1057 97 97 GLN HE21 H 7.29 0.06 2 1058 97 97 GLN HE22 H 6.81 0.06 2 1059 97 97 GLN HG2 H 2.114 0.06 2 1060 97 97 GLN HG3 H 2.114 0.06 2 1061 97 97 GLN C C 173.811 0.6 1 1062 97 97 GLN CA C 55.249 0.6 1 1063 97 97 GLN CB C 31.069 0.6 1 1064 97 97 GLN CG C 33.750 0.6 1 1065 97 97 GLN N N 117.381 0.6 1 1066 97 97 GLN NE2 N 112.5 0.6 1 1067 98 98 VAL H H 8.001 0.06 1 1068 98 98 VAL HA H 4.66 0.06 1 1069 98 98 VAL HB H 1.606 0.06 1 1070 98 98 VAL HG1 H 0.783 0.06 2 1071 98 98 VAL HG2 H 0.522 0.06 2 1072 98 98 VAL C C 174.717 0.6 1 1073 98 98 VAL CA C 61.473 0.6 1 1074 98 98 VAL CB C 33.921 0.6 1 1075 98 98 VAL CG1 C 21.387 0.6 2 1076 98 98 VAL CG2 C 21.387 0.6 2 1077 98 98 VAL N N 122.101 0.6 1 1078 99 99 TYR H H 9.187 0.06 1 1079 99 99 TYR HA H 4.659 0.06 1 1080 99 99 TYR HB2 H 3.083 0.06 2 1081 99 99 TYR HB3 H 2.65 0.06 2 1082 99 99 TYR HD1 H 7.099 0.06 3 1083 99 99 TYR HD2 H 7.099 0.06 3 1084 99 99 TYR C C 173.193 0.6 1 1085 99 99 TYR CA C 56.279 0.6 1 1086 99 99 TYR CB C 42.427 0.6 1 1087 99 99 TYR CD1 C 133.64 0.6 3 1088 99 99 TYR CD2 C 133.64 0.6 3 1089 99 99 TYR N N 125.768 0.6 1 1090 100 100 TYR H H 8.741 0.06 1 1091 100 100 TYR HA H 5.384 0.06 1 1092 100 100 TYR HB2 H 3.089 0.06 2 1093 100 100 TYR HB3 H 2.659 0.06 2 1094 100 100 TYR HD1 H 7.09 0.06 3 1095 100 100 TYR HD2 H 7.09 0.06 3 1096 100 100 TYR HE1 H 6.61 0.06 3 1097 100 100 TYR HE2 H 6.61 0.06 3 1098 100 100 TYR CA C 57.331 0.6 1 1099 100 100 TYR CB C 40.810 0.6 1 1100 100 100 TYR CD1 C 133.43 0.6 3 1101 100 100 TYR CD2 C 133.43 0.6 3 1102 100 100 TYR CE1 C 117.6 0.6 3 1103 100 100 TYR CE2 C 117.6 0.6 3 1104 100 100 TYR N N 119.952 0.6 1 1105 101 101 LYS H H 8.284 0.06 1 1106 101 101 LYS HA H 4.629 0.06 1 1107 101 101 LYS HB2 H 1.645 0.06 2 1108 101 101 LYS HB3 H 1.527 0.06 2 1109 101 101 LYS HD2 H 1.48 0.06 2 1110 101 101 LYS HD3 H 1.48 0.06 2 1111 101 101 LYS HG2 H 1.403 0.06 2 1112 101 101 LYS HG3 H 1.213 0.06 2 1113 101 101 LYS C C 172.991 0.6 1 1114 101 101 LYS CA C 55.252 0.6 1 1115 101 101 LYS CB C 38.041 0.6 1 1116 101 101 LYS CD C 29.6 0.6 1 1117 101 101 LYS CE C 42.447 0.6 1 1118 101 101 LYS CG C 25.210 0.6 1 1119 101 101 LYS N N 122.148 0.6 1 1120 102 102 LEU H H 8.698 0.06 1 1121 102 102 LEU HA H 5.282 0.06 1 1122 102 102 LEU HB2 H 1.724 0.06 2 1123 102 102 LEU HB3 H 1.393 0.06 2 1124 102 102 LEU HD1 H 0.848 0.06 2 1125 102 102 LEU HD2 H 0.848 0.06 2 1126 102 102 LEU HG H 1.667 0.06 1 1127 102 102 LEU C C 176.024 0.6 1 1128 102 102 LEU CA C 54.025 0.6 1 1129 102 102 LEU CB C 43.601 0.6 1 1130 102 102 LEU CD1 C 24.98 0.6 2 1131 102 102 LEU CD2 C 24.98 0.6 2 1132 102 102 LEU CG C 27.287 0.6 1 1133 102 102 LEU N N 127.349 0.6 1 1134 103 103 LEU H H 9.120 0.06 1 1135 103 103 LEU HA H 4.831 0.06 1 1136 103 103 LEU HB2 H 1.923 0.06 2 1137 103 103 LEU HB3 H 1.258 0.06 2 1138 103 103 LEU HD2 H 1.092 0.06 2 1139 103 103 LEU HG H 1.65 0.06 1 1140 103 103 LEU C C 175.163 0.6 1 1141 103 103 LEU CA C 53.664 0.6 1 1142 103 103 LEU CB C 46.915 0.6 1 1143 103 103 LEU CD1 C 25.802 0.6 2 1144 103 103 LEU CD2 C 24.38 0.6 2 1145 103 103 LEU CG C 27.189 0.6 1 1146 103 103 LEU N N 126.377 0.6 1 1147 104 104 GLU H H 9.190 0.06 1 1148 104 104 GLU HA H 4.818 0.06 1 1149 104 104 GLU HB2 H 2.154 0.06 2 1150 104 104 GLU HB3 H 1.934 0.06 2 1151 104 104 GLU HG2 H 2.198 0.06 2 1152 104 104 GLU HG3 H 2.144 0.06 2 1153 104 104 GLU C C 175.348 0.6 1 1154 104 104 GLU CA C 56.889 0.6 1 1155 104 104 GLU CB C 30.830 0.6 1 1156 104 104 GLU CG C 36.1 0.6 1 1157 104 104 GLU N N 129.120 0.6 1 1158 105 105 VAL H H 9.155 0.06 1 1159 105 105 VAL HA H 4.661 0.06 1 1160 105 105 VAL HB H 2.270 0.06 1 1161 105 105 VAL HG1 H 1.040 0.06 2 1162 105 105 VAL HG2 H 1.098 0.06 2 1163 105 105 VAL C C 173.666 0.6 1 1164 105 105 VAL CA C 61.2 0.6 1 1165 105 105 VAL CB C 35.188 0.6 1 1166 105 105 VAL CG1 C 23.089 0.6 2 1167 105 105 VAL CG2 C 22.024 0.6 2 1168 105 105 VAL N N 125.360 0.6 1 1169 106 106 SER H H 8.329 0.06 1 1170 106 106 SER HA H 5.485 0.06 1 1171 106 106 SER HB2 H 4.024 0.06 2 1172 106 106 SER HB3 H 3.921 0.06 2 1173 106 106 SER C C 173.761 0.6 1 1174 106 106 SER CA C 56.202 0.6 1 1175 106 106 SER CB C 65.074 0.6 1 1176 106 106 SER N N 119.446 0.6 1 1177 107 107 GLY H H 8.570 0.06 1 1178 107 107 GLY HA2 H 4.074 0.06 2 1179 107 107 GLY HA3 H 3.661 0.06 2 1180 107 107 GLY C C 175.736 0.6 1 1181 107 107 GLY CA C 45.048 0.6 1 1182 107 107 GLY N N 106.829 0.6 1 1183 108 108 PHE H H 7.936 0.06 1 1184 108 108 PHE HA H 4.735 0.06 1 1185 108 108 PHE HB2 H 2.33 0.06 2 1186 108 108 PHE HB3 H 2.33 0.06 2 1187 108 108 PHE HD1 H 7.52 0.06 3 1188 108 108 PHE HD2 H 7.52 0.06 3 1189 108 108 PHE HE1 H 7.20 0.06 3 1190 108 108 PHE HE2 H 7.20 0.06 3 1191 108 108 PHE C C 174.304 0.6 1 1192 108 108 PHE CA C 57.93 0.6 1 1193 108 108 PHE CB C 38.1 0.6 1 1194 108 108 PHE CD1 C 132.5 0.6 3 1195 108 108 PHE CD2 C 132.5 0.6 3 1196 108 108 PHE CE1 C 131 0.6 3 1197 108 108 PHE CE2 C 131 0.6 3 1198 108 108 PHE N N 119.405 0.6 1 1199 109 109 LYS H H 8.085 0.06 1 1200 109 109 LYS HA H 3.942 0.06 1 1201 109 109 LYS HB2 H 1.378 0.06 2 1202 109 109 LYS HB3 H 1.227 0.06 2 1203 109 109 LYS HD2 H 1.58 0.06 2 1204 109 109 LYS HD3 H 1.495 0.06 2 1205 109 109 LYS HG2 H 1.54 0.06 2 1206 109 109 LYS HG3 H 1.35 0.06 2 1207 109 109 LYS C C 173.732 0.6 1 1208 109 109 LYS CA C 58.476 0.6 1 1209 109 109 LYS CB C 32.82 0.6 1 1210 109 109 LYS CD C 30.107 0.6 1 1211 109 109 LYS CE C 42.466 0.6 1 1212 109 109 LYS CG C 25.5 0.6 1 1213 109 109 LYS N N 123.188 0.6 1 1214 110 110 SER H H 7.785 0.06 1 1215 110 110 SER HA H 5.328 0.06 1 1216 110 110 SER HB2 H 3.825 0.06 2 1217 110 110 SER HB3 H 3.414 0.06 2 1218 110 110 SER C C 174.890 0.6 1 1219 110 110 SER CA C 55.63 0.6 1 1220 110 110 SER CB C 66.584 0.6 1 1221 110 110 SER N N 114.467 0.6 1 1222 111 111 ASN H H 8.217 0.06 1 1223 111 111 ASN HA H 5.102 0.06 1 1224 111 111 ASN HB2 H 2.763 0.06 2 1225 111 111 ASN HB3 H 2.572 0.06 2 1226 111 111 ASN HD21 H 7.66 0.06 2 1227 111 111 ASN HD22 H 7.006 0.06 2 1228 111 111 ASN CA C 50.26 0.6 1 1229 111 111 ASN CB C 39.6 0.6 1 1230 111 111 ASN N N 118.303 0.6 1 1231 111 111 ASN ND2 N 111.7 0.6 1 1232 112 112 PRO HA H 4.416 0.06 1 1233 112 112 PRO HB2 H 2.197 0.06 2 1234 112 112 PRO HB3 H 1.688 0.06 2 1235 112 112 PRO HD2 H 3.7 0.06 2 1236 112 112 PRO HD3 H 3.7 0.06 2 1237 112 112 PRO HG2 H 1.938 0.06 2 1238 112 112 PRO HG3 H 1.639 0.06 2 1239 112 112 PRO C C 176.425 0.6 1 1240 112 112 PRO CA C 63.49 0.6 1 1241 112 112 PRO CB C 32.042 0.6 1 1242 112 112 PRO CD C 50.7 0.6 1 1243 112 112 PRO CG C 26.7 0.6 1 1244 113 113 TYR H H 7.92 0.06 1 1245 113 113 TYR HA H 4.57 0.06 1 1246 113 113 TYR HB2 H 3.098 0.06 2 1247 113 113 TYR HB3 H 2.912 0.06 2 1248 113 113 TYR HD1 H 7.104 0.06 3 1249 113 113 TYR HD2 H 7.104 0.06 3 1250 113 113 TYR HE1 H 6.81 0.06 3 1251 113 113 TYR HE2 H 6.81 0.06 3 1252 113 113 TYR C C 175.468 0.6 1 1253 113 113 TYR CA C 57.56 0.6 1 1254 113 113 TYR CB C 38.416 0.6 1 1255 113 113 TYR CD1 C 133.1 0.6 3 1256 113 113 TYR CD2 C 133.1 0.6 3 1257 113 113 TYR CE1 C 118.1 0.6 3 1258 113 113 TYR CE2 C 118.1 0.6 3 1259 113 113 TYR N N 119.04 0.6 1 1260 114 114 LEU H H 7.874 0.06 1 1261 114 114 LEU HA H 4.245 0.06 1 1262 114 114 LEU HB2 H 1.494 0.06 2 1263 114 114 LEU HB3 H 1.494 0.06 2 1264 114 114 LEU HD1 H 0.89 0.06 2 1265 114 114 LEU HD2 H 0.83 0.06 2 1266 114 114 LEU HG H 1.492 0.06 1 1267 114 114 LEU C C 176.586 0.6 1 1268 114 114 LEU CA C 55.206 0.6 1 1269 114 114 LEU CB C 42.537 0.6 1 1270 114 114 LEU CD1 C 25.0 0.6 2 1271 114 114 LEU CD2 C 23.85 0.6 2 1272 114 114 LEU CG C 26.85 0.6 1 1273 114 114 LEU N N 123.619 0.6 1 1274 115 115 GLU H H 8.281 0.06 1 1275 115 115 GLU HA H 4.171 0.06 1 1276 115 115 GLU HB2 H 1.907 0.06 2 1277 115 115 GLU HB3 H 1.845 0.06 2 1278 115 115 GLU HG2 H 2.197 0.06 2 1279 115 115 GLU HG3 H 2.141 0.06 2 1280 115 115 GLU C C 176.023 0.6 1 1281 115 115 GLU CA C 56.495 0.6 1 1282 115 115 GLU CB C 30.46 0.6 1 1283 115 115 GLU CG C 36.133 0.6 1 1284 115 115 GLU N N 122.028 0.6 1 1285 116 116 HIS H H 8.3 0.06 1 1286 116 116 HIS HA H 4.602 0.06 1 1287 116 116 HIS HB2 H 3.0 0.06 2 1288 116 116 HIS HB3 H 3.0 0.06 2 1289 116 116 HIS CA C 55.98 0.6 1 1290 116 116 HIS CB C 30.24 0.6 1 1291 116 116 HIS N N 120.05 0.6 1 1292 117 117 HIS H H 8.13 0.06 1 1293 117 117 HIS HB2 H 3.189 0.06 2 1294 117 117 HIS HB3 H 3.06 0.06 2 1295 117 117 HIS CA C 57.74 0.6 1 1296 117 117 HIS CB C 30.36 0.6 1 1297 117 117 HIS N N 125.4 0.6 1 stop_ save_