data_17973 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Onconase zymogen FLG variant ; _BMRB_accession_number 17973 _BMRB_flat_file_name bmr17973.str _Entry_type original _Submission_date 2011-10-04 _Accession_date 2011-10-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The Onconase zymogen FLG is a circular permutated variant of wt onconasa with a insertion of 16 residues linking the wt N- and C-termini. The N-and C-termini of the variant correspond to positions 72 and 73 of wt onconase. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vilanova Maria . . 2 Callis Mariona . . 3 Laurents Douglas V. . 4 Ribo Marc . . 5 Bruix Marta . . 6 Serrano Soraya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 694 "13C chemical shifts" 495 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2012-03-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N resonance assignments of the Onconase FL-G zymogen.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22392335 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Soraya . . 2 Callis Mariona . . 3 Vilanova Maria . . 4 Benito Antoni . . 5 Laurents Douglas V. . 6 Ribo Marc . . 7 Bruix Marta . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13 _Page_last 15 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'onconase FLG variant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'onconase FLG variant' $onconase_FLG_variant 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_onconase_FLG_variant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common onconase_FLG_variant _Molecular_mass 13225.1 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'antitumor protein' 'cytotoxic protein' hydrolase-ribonuclease stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; RPCKYKLKKSTNKFCVTCEN QAPVHFVGVGSCGSGGSGIF LETSLSAGSDWLTFQKKHIT NTRDVDCXNIMSTNLFHCKD KNTFIYSRPEPVKAICKGII ASKNVLTTSEFYLSDCNVTS ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 CYS 4 LYS 5 TYR 6 LYS 7 LEU 8 LYS 9 LYS 10 SER 11 THR 12 ASN 13 LYS 14 PHE 15 CYS 16 VAL 17 THR 18 CYS 19 GLU 20 ASN 21 GLN 22 ALA 23 PRO 24 VAL 25 HIS 26 PHE 27 VAL 28 GLY 29 VAL 30 GLY 31 SER 32 CYS 33 GLY 34 SER 35 GLY 36 GLY 37 SER 38 GLY 39 ILE 40 PHE 41 LEU 42 GLU 43 THR 44 SER 45 LEU 46 SER 47 ALA 48 GLY 49 SER 50 ASP 51 TRP 52 LEU 53 THR 54 PHE 55 GLN 56 LYS 57 LYS 58 HIS 59 ILE 60 THR 61 ASN 62 THR 63 ARG 64 ASP 65 VAL 66 ASP 67 CYS 68 DAS 69 ASN 70 ILE 71 MET 72 SER 73 THR 74 ASN 75 LEU 76 PHE 77 HIS 78 CYS 79 LYS 80 ASP 81 LYS 82 ASN 83 THR 84 PHE 85 ILE 86 TYR 87 SER 88 ARG 89 PRO 90 GLU 91 PRO 92 VAL 93 LYS 94 ALA 95 ILE 96 CYS 97 LYS 98 GLY 99 ILE 100 ILE 101 ALA 102 SER 103 LYS 104 ASN 105 VAL 106 LEU 107 THR 108 THR 109 SER 110 GLU 111 PHE 112 TYR 113 LEU 114 SER 115 ASP 116 CYS 117 ASN 118 VAL 119 THR 120 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-12-09 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 2LT5 "Zymogen-flg Of The Onconase" 100.00 120 98.33 98.33 3.64e-80 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_DAS _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-ASPARTIC ACID' _BMRB_code . _PDB_code DAS _Standard_residue_derivative . _Molecular_mass 133.103 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 7 14:43:38 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING CG OD2 ? ? SING OD2 HD2 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $onconase_FLG_variant 'Northern leopard frog' 8404 Eukaryota Metazoa Rana pipiens 'Northern leopard frog' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $onconase_FLG_variant 'recombinant technology' . Escherichia coli . 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ONC_FLG_15N13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'buffer 10x' 25 uL 'natural abundance' 'H2O MQ' 200 uL 'natural abundance' DSS 2 uL 'natural abundance' NaN3 2 uL 'natural abundance' $onconase_FLG_variant 2.8 mM '[U-100% 15N; U-13C]' stop_ save_ save_ONC_FLG_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'buffer 10x' 25 uL 'natural abundance' D2O 200 uL '[U-100% 2H]' DSS 2 uL 'natural abundance' NaN3 2 uL 'natural abundance' $onconase_FLG_variant 1.8 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' Bruker http://www.bruker.com/ stop_ loop_ _Task acquisition processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard 'University of California, San Francisco' http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 'TALOS +' loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task 'angular constraints' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . http://www.cyana.org/ stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_AV800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Bruker AV-800 US2, equipped with a TCI cryoprobe (1H,13C,15N) with Z-gradients and two 5mm probe with gradients in XYZ: TXI (1H,13C,15N), QXI(1H,13C,15N,31P).' save_ save_Bruker_AV600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker AV-600 spectrometer equipped with cryoprobe TXI (1H, 13C, 15N) with Z gradients (on the left side of the figure). Additionally, we have probes "standard " TXI (1H, 13C, 15N), TBI (1H, 13C, BB) with gradients of 5 mm and 8 mm probe TXI (1H, 13C, 15N) with Z gradients and a 10 mm probe (1H-BB reverse) without gradient.' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $ONC_FLG_15N13C save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $ONC_FLG_15N13C save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $ONC_FLG_15N13C save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $ONC_FLG_15N13C save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $ONC_FLG_15N13C save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $ONC_FLG_15N13C save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $ONC_FLG_15N13C save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $ONC_FLG_15N13C save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $ONC_FLG_15N13C save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $ONC_FLG_15N13C save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $ONC_FLG_15N save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $ONC_FLG_15N13C save_ ####################### # Sample conditions # ####################### save_CONDITIONS_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_CONDITIONS_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.2 . pH pressure 1 . atm temperature 273 . 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 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_zimogen-FLG_chemical_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $ONC_FLG_15N13C stop_ _Sample_conditions_label $CONDITIONS_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'onconase FLG variant' _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 PRO HA H 4.39 0.01 1 2 2 2 PRO HB2 H 1.88 0.00 2 3 2 2 PRO HB3 H 2.27 0.00 2 4 2 2 PRO HG2 H 2.00 0.01 2 5 2 2 PRO HG3 H 2.06 0.01 2 6 2 2 PRO HD2 H 3.67 0.00 2 7 2 2 PRO HD3 H 3.83 0.01 2 8 2 2 PRO C C 176.27 0.00 1 9 2 2 PRO CA C 63.31 0.04 1 10 2 2 PRO CB C 31.94 0.09 1 11 2 2 PRO CG C 27.44 0.05 1 12 2 2 PRO CD C 50.64 0.03 1 13 3 3 CYS H H 8.46 0.01 1 14 3 3 CYS HA H 4.46 0.00 1 15 3 3 CYS HB2 H 2.88 0.01 2 16 3 3 CYS HB3 H 3.72 0.01 2 17 3 3 CYS C C 172.71 0.00 1 18 3 3 CYS CA C 57.36 0.04 1 19 3 3 CYS CB C 46.46 0.07 1 20 3 3 CYS N N 120.85 0.03 1 21 4 4 LYS H H 7.34 0.00 1 22 4 4 LYS HA H 4.78 0.01 1 23 4 4 LYS HB2 H 1.51 0.01 2 24 4 4 LYS HB3 H 1.75 0.01 2 25 4 4 LYS HG2 H 1.27 0.00 2 26 4 4 LYS HG3 H 1.35 0.00 2 27 4 4 LYS HD2 H 1.65 0.02 1 28 4 4 LYS HD3 H 1.65 0.02 1 29 4 4 LYS HE2 H 2.91 0.00 2 30 4 4 LYS HE3 H 2.96 0.01 2 31 4 4 LYS C C 175.82 0.00 1 32 4 4 LYS CA C 54.12 0.03 1 33 4 4 LYS CB C 34.55 0.07 1 34 4 4 LYS CG C 24.39 0.04 1 35 4 4 LYS CD C 28.49 0.02 1 36 4 4 LYS CE C 42.27 0.04 1 37 4 4 LYS N N 119.32 0.02 1 38 5 5 TYR H H 9.32 0.00 1 39 5 5 TYR HA H 4.83 0.02 1 40 5 5 TYR HB2 H 2.55 0.01 2 41 5 5 TYR HB3 H 2.66 0.01 2 42 5 5 TYR HD1 H 6.71 0.01 3 43 5 5 TYR HD2 H 6.71 0.01 3 44 5 5 TYR C C 176.52 0.00 1 45 5 5 TYR CA C 59.04 0.03 1 46 5 5 TYR CB C 43.84 0.03 1 47 5 5 TYR N N 119.65 0.02 1 48 6 6 LYS H H 9.01 0.00 1 49 6 6 LYS HA H 4.75 0.06 1 50 6 6 LYS HB2 H 1.82 0.01 1 51 6 6 LYS HB3 H 1.82 0.01 1 52 6 6 LYS HG2 H 1.46 0.01 1 53 6 6 LYS HG3 H 1.46 0.01 1 54 6 6 LYS HD2 H 1.75 0.03 1 55 6 6 LYS HD3 H 1.75 0.03 1 56 6 6 LYS HE2 H 3.02 0.01 1 57 6 6 LYS HE3 H 3.02 0.01 1 58 6 6 LYS C C 174.84 0.00 1 59 6 6 LYS CA C 54.90 0.04 1 60 6 6 LYS CB C 35.34 0.04 1 61 6 6 LYS CG C 24.94 0.04 1 62 6 6 LYS CD C 29.14 0.01 1 63 6 6 LYS CE C 42.21 0.02 1 64 6 6 LYS N N 120.03 0.04 1 65 7 7 LEU H H 8.41 0.00 1 66 7 7 LEU HA H 5.38 0.02 1 67 7 7 LEU HB2 H 1.66 0.02 2 68 7 7 LEU HB3 H 1.83 0.02 2 69 7 7 LEU HG H 1.42 0.01 1 70 7 7 LEU HD1 H 1.00 0.01 2 71 7 7 LEU HD2 H 1.09 0.01 2 72 7 7 LEU C C 176.78 0.00 1 73 7 7 LEU CA C 54.02 0.05 1 74 7 7 LEU CB C 43.83 0.05 1 75 7 7 LEU CG C 28.09 0.04 1 76 7 7 LEU CD1 C 23.99 0.07 2 77 7 7 LEU CD2 C 26.95 0.05 2 78 7 7 LEU N N 126.61 0.02 1 79 8 8 LYS H H 9.34 0.00 1 80 8 8 LYS HA H 4.86 0.02 1 81 8 8 LYS HB2 H 1.81 0.01 2 82 8 8 LYS HB3 H 1.91 0.01 2 83 8 8 LYS HG2 H 1.35 0.00 1 84 8 8 LYS HG3 H 1.35 0.00 1 85 8 8 LYS HD2 H 1.48 0.01 1 86 8 8 LYS HD3 H 1.48 0.01 1 87 8 8 LYS HE2 H 3.02 0.01 1 88 8 8 LYS HE3 H 3.02 0.01 1 89 8 8 LYS C C 175.95 0.00 1 90 8 8 LYS CA C 55.18 0.02 1 91 8 8 LYS CB C 35.49 0.01 1 92 8 8 LYS CG C 24.59 0.05 1 93 8 8 LYS CD C 25.01 0.07 1 94 8 8 LYS CE C 42.14 0.01 1 95 8 8 LYS N N 128.51 0.03 1 96 9 9 LYS H H 9.19 0.01 1 97 9 9 LYS HA H 5.28 0.02 1 98 9 9 LYS HB2 H 1.84 0.02 1 99 9 9 LYS HB3 H 1.84 0.02 1 100 9 9 LYS HG2 H 1.33 0.01 1 101 9 9 LYS HG3 H 1.33 0.01 1 102 9 9 LYS HD2 H 1.45 0.01 2 103 9 9 LYS HD3 H 1.59 0.01 2 104 9 9 LYS HE2 H 2.63 0.01 2 105 9 9 LYS HE3 H 2.86 0.01 2 106 9 9 LYS C C 175.70 0.00 1 107 9 9 LYS CA C 56.22 0.06 1 108 9 9 LYS CB C 34.27 0.07 1 109 9 9 LYS CG C 26.02 0.02 1 110 9 9 LYS CD C 29.74 0.02 1 111 9 9 LYS CE C 42.28 0.03 1 112 9 9 LYS N N 129.76 0.03 1 113 10 10 SER H H 8.89 0.00 1 114 10 10 SER HA H 4.85 0.01 1 115 10 10 SER HB2 H 3.93 0.01 1 116 10 10 SER HB3 H 3.93 0.01 1 117 10 10 SER C C 172.50 0.00 1 118 10 10 SER CA C 58.68 0.07 1 119 10 10 SER CB C 66.30 0.06 1 120 10 10 SER N N 117.07 0.02 1 121 11 11 THR H H 8.42 0.00 1 122 11 11 THR HA H 5.49 0.01 1 123 11 11 THR HB H 4.00 0.01 1 124 11 11 THR HG2 H 0.99 0.02 1 125 11 11 THR C C 174.23 0.00 1 126 11 11 THR CA C 60.22 0.05 1 127 11 11 THR CB C 70.39 0.06 1 128 11 11 THR CG2 C 22.38 0.05 1 129 11 11 THR N N 115.17 0.05 1 130 12 12 ASN H H 9.10 0.02 1 131 12 12 ASN HA H 4.96 0.01 1 132 12 12 ASN HB2 H 2.68 0.01 2 133 12 12 ASN HB3 H 3.09 0.00 2 134 12 12 ASN HD21 H 7.24 0.00 2 135 12 12 ASN HD22 H 7.79 0.00 2 136 12 12 ASN C C 176.01 0.00 1 137 12 12 ASN CA C 52.33 0.07 1 138 12 12 ASN CB C 43.15 0.05 1 139 12 12 ASN N N 121.30 0.01 1 140 12 12 ASN ND2 N 111.72 0.02 1 141 13 13 LYS H H 9.19 0.00 1 142 13 13 LYS HA H 4.54 0.01 1 143 13 13 LYS HB2 H 1.45 0.01 2 144 13 13 LYS HB3 H 1.93 0.01 2 145 13 13 LYS HG2 H 1.02 0.01 1 146 13 13 LYS HG3 H 1.02 0.01 1 147 13 13 LYS HD2 H 1.61 0.01 1 148 13 13 LYS HD3 H 1.61 0.01 1 149 13 13 LYS HE2 H 2.82 0.00 2 150 13 13 LYS HE3 H 2.87 0.00 2 151 13 13 LYS C C 176.82 0.00 1 152 13 13 LYS CA C 56.41 0.03 1 153 13 13 LYS CB C 35.31 0.06 1 154 13 13 LYS CG C 26.09 0.01 1 155 13 13 LYS CD C 29.47 0.03 1 156 13 13 LYS CE C 42.32 0.09 1 157 13 13 LYS N N 120.75 0.03 1 158 14 14 PHE H H 8.04 0.02 1 159 14 14 PHE HA H 4.97 0.01 1 160 14 14 PHE HB2 H 3.00 0.02 2 161 14 14 PHE HB3 H 3.15 0.02 2 162 14 14 PHE HD1 H 6.85 0.02 3 163 14 14 PHE HD2 H 6.85 0.02 3 164 14 14 PHE HE1 H 6.62 0.02 3 165 14 14 PHE HE2 H 6.62 0.02 3 166 14 14 PHE HZ H 6.45 0.01 1 167 14 14 PHE C C 170.62 0.00 1 168 14 14 PHE CA C 56.57 0.08 1 169 14 14 PHE CB C 41.43 0.09 1 170 14 14 PHE CD1 C 132.41 0.04 3 171 14 14 PHE CE1 C 130.89 0.09 3 172 14 14 PHE CZ C 129.89 0.03 1 173 14 14 PHE N N 114.03 0.03 1 174 15 15 CYS H H 9.01 0.01 1 175 15 15 CYS HA H 5.77 0.01 1 176 15 15 CYS HB2 H 2.12 0.01 2 177 15 15 CYS HB3 H 3.25 0.00 2 178 15 15 CYS C C 173.64 0.00 1 179 15 15 CYS CA C 54.08 0.03 1 180 15 15 CYS CB C 49.59 0.02 1 181 15 15 CYS N N 120.16 0.03 1 182 16 16 VAL H H 8.86 0.01 1 183 16 16 VAL HA H 5.06 0.02 1 184 16 16 VAL HB H 2.10 0.01 1 185 16 16 VAL HG1 H 0.74 0.01 1 186 16 16 VAL HG2 H 1.08 0.01 1 187 16 16 VAL C C 173.46 0.00 1 188 16 16 VAL CA C 58.27 0.06 1 189 16 16 VAL CB C 35.71 0.07 1 190 16 16 VAL CG1 C 21.39 0.01 2 191 16 16 VAL CG2 C 23.53 0.04 2 192 16 16 VAL N N 121.40 0.02 1 193 17 17 THR H H 8.65 0.01 1 194 17 17 THR HA H 5.00 0.02 1 195 17 17 THR HB H 3.83 0.01 1 196 17 17 THR HG2 H 1.08 0.00 1 197 17 17 THR C C 174.78 0.00 1 198 17 17 THR CA C 62.50 0.08 1 199 17 17 THR CB C 69.61 0.06 1 200 17 17 THR CG2 C 23.38 0.07 1 201 17 17 THR N N 118.38 0.04 1 202 18 18 CYS H H 9.24 0.00 1 203 18 18 CYS HA H 5.17 0.02 1 204 18 18 CYS HB2 H 2.59 0.01 2 205 18 18 CYS HB3 H 2.77 0.00 2 206 18 18 CYS C C 173.39 0.00 1 207 18 18 CYS CA C 52.69 0.04 1 208 18 18 CYS CB C 38.87 0.06 1 209 18 18 CYS N N 127.18 0.02 1 210 19 19 GLU H H 8.78 0.00 1 211 19 19 GLU HA H 4.18 0.00 1 212 19 19 GLU HB2 H 1.89 0.01 2 213 19 19 GLU HB3 H 1.96 0.01 2 214 19 19 GLU HG2 H 2.18 0.01 2 215 19 19 GLU HG3 H 2.29 0.01 2 216 19 19 GLU C C 176.07 0.00 1 217 19 19 GLU CA C 56.93 0.03 1 218 19 19 GLU CB C 33.27 0.04 1 219 19 19 GLU CG C 36.40 0.03 1 220 19 19 GLU N N 118.77 0.02 1 221 20 20 ASN H H 10.27 0.00 1 222 20 20 ASN HA H 4.35 0.02 1 223 20 20 ASN HB2 H 2.75 0.01 2 224 20 20 ASN HB3 H 3.10 0.01 2 225 20 20 ASN HD21 H 6.88 0.00 2 226 20 20 ASN HD22 H 7.67 0.00 2 227 20 20 ASN C C 174.37 0.00 1 228 20 20 ASN CA C 54.83 0.04 1 229 20 20 ASN CB C 37.22 0.04 1 230 20 20 ASN N N 126.57 0.02 1 231 20 20 ASN ND2 N 113.04 0.02 1 232 21 21 GLN H H 8.86 0.00 1 233 21 21 GLN HA H 4.05 0.02 1 234 21 21 GLN HB2 H 1.68 0.01 2 235 21 21 GLN HB3 H 2.05 0.00 2 236 21 21 GLN HG2 H 2.06 0.01 2 237 21 21 GLN HG3 H 2.24 0.02 2 238 21 21 GLN HE21 H 6.98 0.00 2 239 21 21 GLN HE22 H 7.74 0.00 2 240 21 21 GLN C C 174.08 0.00 1 241 21 21 GLN CA C 57.20 0.02 1 242 21 21 GLN CB C 27.38 0.05 1 243 21 21 GLN CG C 36.03 0.01 1 244 21 21 GLN N N 105.19 0.01 1 245 21 21 GLN NE2 N 113.81 0.02 1 246 22 22 ALA H H 7.63 0.00 1 247 22 22 ALA HA H 4.42 0.01 1 248 22 22 ALA HB H 0.93 0.01 1 249 22 22 ALA CA C 49.59 0.02 1 250 22 22 ALA CB C 20.99 0.06 1 251 22 22 ALA N N 119.15 0.02 1 252 23 23 PRO HA H 4.58 0.01 1 253 23 23 PRO HB2 H 0.64 0.01 2 254 23 23 PRO HB3 H 1.23 0.01 2 255 23 23 PRO HG2 H 1.63 0.00 2 256 23 23 PRO HG3 H 1.67 0.00 2 257 23 23 PRO HD2 H 2.98 0.01 2 258 23 23 PRO HD3 H 3.21 0.01 2 259 23 23 PRO C C 175.99 0.00 1 260 23 23 PRO CA C 62.53 0.07 1 261 23 23 PRO CB C 30.38 0.06 1 262 23 23 PRO CG C 27.99 0.06 1 263 23 23 PRO CD C 50.76 0.04 1 264 24 24 VAL H H 8.56 0.00 1 265 24 24 VAL HA H 4.67 0.01 1 266 24 24 VAL HB H 2.11 0.02 1 267 24 24 VAL HG1 H 0.70 0.01 1 268 24 24 VAL HG2 H 0.99 0.01 1 269 24 24 VAL C C 176.78 0.00 1 270 24 24 VAL CA C 60.59 0.07 1 271 24 24 VAL CB C 33.70 0.04 1 272 24 24 VAL CG1 C 18.34 0.05 2 273 24 24 VAL CG2 C 22.41 0.06 2 274 24 24 VAL N N 109.10 0.03 1 275 25 25 HIS H H 7.39 0.00 1 276 25 25 HIS HA H 5.56 0.00 1 277 25 25 HIS HB2 H 3.03 0.00 2 278 25 25 HIS HB3 H 3.27 0.00 2 279 25 25 HIS HD2 H 7.12 0.02 1 280 25 25 HIS HE1 H 8.65 0.01 1 281 25 25 HIS CA C 54.93 0.04 1 282 25 25 HIS CB C 32.46 0.07 1 283 25 25 HIS CD2 C 120.45 0.01 1 284 25 25 HIS CE1 C 137.81 0.07 1 285 25 25 HIS N N 117.22 0.03 1 286 26 26 PHE HA H 4.39 0.03 1 287 26 26 PHE HB2 H 1.62 0.00 2 288 26 26 PHE HB3 H 2.88 0.00 2 289 26 26 PHE HD1 H 6.63 0.02 3 290 26 26 PHE HD2 H 6.63 0.02 3 291 26 26 PHE HE1 H 6.70 0.02 3 292 26 26 PHE HE2 H 6.70 0.02 3 293 26 26 PHE C C 173.61 0.00 1 294 26 26 PHE CA C 58.77 0.06 1 295 26 26 PHE CB C 39.13 0.09 1 296 26 26 PHE CD1 C 130.85 0.01 3 297 26 26 PHE CE1 C 130.63 0.02 3 298 27 27 VAL H H 8.17 0.02 1 299 27 27 VAL HA H 3.78 0.01 1 300 27 27 VAL HB H 1.20 0.01 1 301 27 27 VAL HG1 H 0.73 0.01 1 302 27 27 VAL HG2 H 0.85 0.00 1 303 27 27 VAL C C 176.07 0.00 1 304 27 27 VAL CA C 64.62 0.05 1 305 27 27 VAL CB C 32.81 0.08 1 306 27 27 VAL CG1 C 22.51 0.10 2 307 27 27 VAL CG2 C 21.01 0.03 2 308 27 27 VAL N N 129.18 0.02 1 309 28 28 GLY H H 6.65 0.00 1 310 28 28 GLY HA2 H 4.12 0.00 2 311 28 28 GLY HA3 H 4.12 0.00 2 312 28 28 GLY C C 170.86 0.00 1 313 28 28 GLY CA C 45.56 0.06 1 314 28 28 GLY N N 102.90 0.02 1 315 29 29 VAL H H 8.74 0.00 1 316 29 29 VAL HA H 4.29 0.01 1 317 29 29 VAL HB H 2.14 0.02 1 318 29 29 VAL HG1 H 1.10 0.00 2 319 29 29 VAL HG2 H 1.23 0.00 2 320 29 29 VAL C C 177.83 0.00 1 321 29 29 VAL CA C 62.89 0.05 1 322 29 29 VAL CB C 33.26 0.06 1 323 29 29 VAL CG1 C 22.00 0.04 2 324 29 29 VAL CG2 C 22.40 0.04 2 325 29 29 VAL N N 118.62 0.04 1 326 30 30 GLY H H 8.75 0.00 1 327 30 30 GLY HA2 H 3.36 0.00 2 328 30 30 GLY HA3 H 3.36 0.00 2 329 30 30 GLY C C 172.77 0.00 1 330 30 30 GLY CA C 46.80 0.06 1 331 30 30 GLY N N 115.29 0.02 1 332 31 31 SER H H 7.36 0.01 1 333 31 31 SER HA H 4.47 0.01 1 334 31 31 SER HB2 H 3.69 0.01 2 335 31 31 SER HB3 H 3.97 0.01 2 336 31 31 SER C C 173.40 0.00 1 337 31 31 SER CA C 57.49 0.03 1 338 31 31 SER CB C 64.89 0.09 1 339 31 31 SER N N 111.54 0.02 1 340 32 32 CYS H H 9.11 0.01 1 341 32 32 CYS HA H 4.57 0.00 1 342 32 32 CYS HB2 H 2.84 0.02 2 343 32 32 CYS HB3 H 3.20 0.00 2 344 32 32 CYS C C 174.84 0.00 1 345 32 32 CYS CA C 54.60 0.06 1 346 32 32 CYS CB C 41.87 0.09 1 347 32 32 CYS N N 118.07 0.03 1 348 33 33 GLY H H 8.33 0.00 1 349 33 33 GLY HA2 H 4.67 0.00 2 350 33 33 GLY HA3 H 4.67 0.00 2 351 33 33 GLY C C 174.05 0.00 1 352 33 33 GLY CA C 45.30 0.05 1 353 33 33 GLY N N 108.63 0.03 1 354 34 34 SER H H 8.34 0.00 1 355 34 34 SER HA H 4.47 0.01 1 356 34 34 SER HB2 H 3.85 0.01 2 357 34 34 SER HB3 H 3.92 0.01 2 358 34 34 SER C C 175.30 0.00 1 359 34 34 SER CA C 58.57 0.08 1 360 34 34 SER CB C 64.14 0.06 1 361 34 34 SER N N 115.88 0.03 1 362 35 35 GLY H H 8.46 0.00 1 363 35 35 GLY HA2 H 3.97 0.01 2 364 35 35 GLY HA3 H 3.97 0.01 2 365 35 35 GLY C C 174.78 0.00 1 366 35 35 GLY CA C 45.58 0.05 1 367 35 35 GLY N N 110.79 0.04 1 368 36 36 GLY H H 8.20 0.00 1 369 36 36 GLY HA2 H 4.00 0.01 2 370 36 36 GLY HA3 H 4.00 0.01 2 371 36 36 GLY C C 174.36 0.00 1 372 36 36 GLY CA C 45.38 0.03 1 373 36 36 GLY N N 108.82 0.03 1 374 37 37 SER H H 8.25 0.00 1 375 37 37 SER HA H 4.45 0.01 1 376 37 37 SER HB2 H 3.70 0.01 2 377 37 37 SER HB3 H 3.78 0.01 2 378 37 37 SER C C 175.10 0.00 1 379 37 37 SER CA C 58.65 0.06 1 380 37 37 SER CB C 64.17 0.04 1 381 37 37 SER N N 115.51 0.02 1 382 38 38 GLY H H 8.39 0.00 1 383 38 38 GLY HA2 H 4.02 0.01 2 384 38 38 GLY HA3 H 4.02 0.01 2 385 38 38 GLY C C 173.96 0.00 1 386 38 38 GLY CA C 45.51 0.06 1 387 38 38 GLY N N 110.63 0.03 1 388 39 39 ILE H H 7.72 0.01 1 389 39 39 ILE HA H 4.12 0.01 1 390 39 39 ILE HB H 1.75 0.00 1 391 39 39 ILE HG12 H 1.05 0.01 2 392 39 39 ILE HG13 H 1.27 0.00 2 393 39 39 ILE HG2 H 0.77 0.01 1 394 39 39 ILE HD1 H 0.79 0.01 1 395 39 39 ILE C C 175.79 0.00 1 396 39 39 ILE CA C 61.25 0.05 1 397 39 39 ILE CB C 38.62 0.06 1 398 39 39 ILE CG1 C 27.15 0.06 1 399 39 39 ILE CG2 C 17.48 0.03 1 400 39 39 ILE CD1 C 13.02 0.03 1 401 39 39 ILE N N 119.39 0.01 1 402 40 40 PHE H H 8.22 0.00 1 403 40 40 PHE HA H 4.66 0.01 1 404 40 40 PHE HB2 H 2.99 0.01 2 405 40 40 PHE HB3 H 3.14 0.01 2 406 40 40 PHE HD1 H 7.25 0.02 3 407 40 40 PHE HD2 H 7.25 0.02 3 408 40 40 PHE HE1 H 7.34 0.02 3 409 40 40 PHE HE2 H 7.34 0.02 3 410 40 40 PHE C C 175.36 0.00 1 411 40 40 PHE CA C 57.69 0.04 1 412 40 40 PHE CB C 39.46 0.04 1 413 40 40 PHE CD1 C 131.64 0.02 3 414 40 40 PHE CE1 C 131.84 0.08 3 415 40 40 PHE N N 124.02 0.02 1 416 41 41 LEU H H 8.03 0.00 1 417 41 41 LEU HA H 4.36 0.02 1 418 41 41 LEU HB2 H 1.55 0.01 2 419 41 41 LEU HB3 H 1.55 0.01 2 420 41 41 LEU HG H 1.35 0.01 1 421 41 41 LEU HD1 H 0.82 0.02 2 422 41 41 LEU HD2 H 0.90 0.01 2 423 41 41 LEU C C 177.04 0.00 1 424 41 41 LEU CA C 55.37 0.05 1 425 41 41 LEU CB C 42.64 0.07 1 426 41 41 LEU CG C 24.88 0.00 1 427 41 41 LEU CD1 C 23.51 0.00 2 428 41 41 LEU CD2 C 25.11 0.00 2 429 41 41 LEU N N 124.18 0.01 1 430 42 42 GLU H H 8.34 0.00 1 431 42 42 GLU HA H 4.34 0.01 1 432 42 42 GLU HB2 H 1.98 0.02 2 433 42 42 GLU HB3 H 2.09 0.01 2 434 42 42 GLU HG2 H 2.32 0.01 2 435 42 42 GLU HG3 H 2.32 0.01 2 436 42 42 GLU C C 176.80 0.00 1 437 42 42 GLU CA C 56.97 0.05 1 438 42 42 GLU CB C 29.91 0.05 1 439 42 42 GLU CG C 36.12 0.00 1 440 42 42 GLU N N 121.78 0.02 1 441 43 43 THR H H 8.04 0.00 1 442 43 43 THR HA H 4.34 0.02 1 443 43 43 THR HB H 4.28 0.01 1 444 43 43 THR HG2 H 1.21 0.00 1 445 43 43 THR C C 174.89 0.00 1 446 43 43 THR CA C 62.23 0.06 1 447 43 43 THR CB C 69.77 0.05 1 448 43 43 THR CG2 C 21.74 0.04 1 449 43 43 THR N N 113.92 0.02 1 450 44 44 SER H H 8.26 0.00 1 451 44 44 SER HA H 4.47 0.01 1 452 44 44 SER HB2 H 3.90 0.01 2 453 44 44 SER HB3 H 3.90 0.01 2 454 44 44 SER C C 174.68 0.00 1 455 44 44 SER CA C 58.76 0.05 1 456 44 44 SER CB C 63.78 0.07 1 457 44 44 SER N N 117.70 0.03 1 458 45 45 LEU H H 8.14 0.00 1 459 45 45 LEU HA H 4.34 0.01 1 460 45 45 LEU HB2 H 1.67 0.01 2 461 45 45 LEU HB3 H 1.67 0.01 2 462 45 45 LEU HG H 1.60 0.01 1 463 45 45 LEU HD1 H 0.91 0.01 2 464 45 45 LEU HD2 H 0.91 0.01 2 465 45 45 LEU C C 177.56 0.00 1 466 45 45 LEU CA C 55.48 0.03 1 467 45 45 LEU CB C 42.17 0.03 1 468 45 45 LEU CG C 29.83 0.04 1 469 45 45 LEU CD1 C 25.07 0.04 2 470 45 45 LEU N N 123.51 0.02 1 471 46 46 SER H H 8.17 0.00 1 472 46 46 SER HA H 4.46 0.02 1 473 46 46 SER HB2 H 3.86 0.02 2 474 46 46 SER HB3 H 3.86 0.02 2 475 46 46 SER C C 174.58 0.00 1 476 46 46 SER CA C 58.36 0.04 1 477 46 46 SER CB C 64.06 0.07 1 478 46 46 SER N N 116.00 0.02 1 479 47 47 ALA H H 8.26 0.00 1 480 47 47 ALA HA H 4.37 0.02 1 481 47 47 ALA HB H 1.43 0.01 1 482 47 47 ALA C C 178.36 0.00 1 483 47 47 ALA CA C 53.08 0.01 1 484 47 47 ALA CB C 19.09 0.05 1 485 47 47 ALA N N 125.97 0.02 1 486 48 48 GLY H H 8.51 0.01 1 487 48 48 GLY HA2 H 3.99 0.01 2 488 48 48 GLY HA3 H 4.08 0.00 2 489 48 48 GLY C C 174.57 0.00 1 490 48 48 GLY CA C 45.75 0.04 1 491 48 48 GLY N N 108.70 0.02 1 492 49 49 SER H H 8.09 0.00 1 493 49 49 SER HA H 4.46 0.01 1 494 49 49 SER HB2 H 3.92 0.02 2 495 49 49 SER HB3 H 3.92 0.02 2 496 49 49 SER C C 173.12 0.00 1 497 49 49 SER CA C 57.74 0.05 1 498 49 49 SER CB C 63.25 0.02 1 499 49 49 SER N N 116.55 0.02 1 500 50 50 ASP H H 8.16 0.00 1 501 50 50 ASP HA H 4.88 0.01 1 502 50 50 ASP HB2 H 2.94 0.00 2 503 50 50 ASP HB3 H 3.13 0.01 2 504 50 50 ASP C C 175.69 0.00 1 505 50 50 ASP CA C 53.27 0.03 1 506 50 50 ASP CB C 42.87 0.07 1 507 50 50 ASP N N 120.60 0.02 1 508 51 51 TRP H H 8.99 0.01 1 509 51 51 TRP HA H 5.49 0.02 1 510 51 51 TRP HB2 H 3.22 0.01 2 511 51 51 TRP HB3 H 3.39 0.02 2 512 51 51 TRP HD1 H 7.32 0.02 1 513 51 51 TRP HE1 H 10.27 0.01 1 514 51 51 TRP HE3 H 7.24 0.02 1 515 51 51 TRP HZ2 H 7.40 0.02 1 516 51 51 TRP HZ3 H 8.28 0.01 1 517 51 51 TRP HH2 H 6.88 0.01 1 518 51 51 TRP C C 178.10 0.00 1 519 51 51 TRP CA C 58.19 0.03 1 520 51 51 TRP CB C 31.48 0.09 1 521 51 51 TRP CD1 C 128.33 0.07 1 522 51 51 TRP CE3 C 123.94 0.05 1 523 51 51 TRP CZ2 C 115.19 0.02 1 524 51 51 TRP CZ3 C 125.04 0.07 1 525 51 51 TRP CH2 C 120.68 0.01 1 526 51 51 TRP N N 123.03 0.02 1 527 51 51 TRP NE1 N 129.61 0.01 1 528 52 52 LEU H H 8.14 0.00 1 529 52 52 LEU HA H 3.79 0.02 1 530 52 52 LEU HB2 H 1.62 0.02 2 531 52 52 LEU HB3 H 1.80 0.01 2 532 52 52 LEU HG H 1.66 0.02 1 533 52 52 LEU HD1 H 0.86 0.00 1 534 52 52 LEU HD2 H 0.93 0.01 1 535 52 52 LEU C C 179.96 0.00 1 536 52 52 LEU CA C 58.70 0.02 1 537 52 52 LEU CB C 40.87 0.05 1 538 52 52 LEU CG C 27.28 0.02 1 539 52 52 LEU CD1 C 24.02 0.02 2 540 52 52 LEU CD2 C 24.39 0.00 2 541 52 52 LEU N N 120.92 0.02 1 542 53 53 THR H H 8.67 0.00 1 543 53 53 THR HA H 4.34 0.01 1 544 53 53 THR HB H 3.74 0.01 1 545 53 53 THR HG2 H 1.28 0.01 1 546 53 53 THR C C 175.86 0.00 1 547 53 53 THR CA C 67.39 0.04 1 548 53 53 THR CB C 67.90 0.04 1 549 53 53 THR CG2 C 22.19 0.00 1 550 53 53 THR N N 117.31 0.03 1 551 54 54 PHE H H 8.65 0.01 1 552 54 54 PHE HA H 4.11 0.01 1 553 54 54 PHE HB2 H 3.20 0.02 2 554 54 54 PHE HB3 H 3.69 0.01 2 555 54 54 PHE HD1 H 7.05 0.02 3 556 54 54 PHE HD2 H 7.05 0.02 3 557 54 54 PHE HE1 H 7.10 0.01 3 558 54 54 PHE HE2 H 7.10 0.01 3 559 54 54 PHE HZ H 6.93 0.01 1 560 54 54 PHE C C 178.05 0.00 1 561 54 54 PHE CA C 62.49 0.10 1 562 54 54 PHE CB C 39.65 0.05 1 563 54 54 PHE CD1 C 132.96 0.06 3 564 54 54 PHE CE1 C 130.19 0.08 3 565 54 54 PHE CZ C 128.33 0.06 1 566 54 54 PHE N N 123.50 0.02 1 567 55 55 GLN H H 8.26 0.01 1 568 55 55 GLN HA H 3.57 0.01 1 569 55 55 GLN HB2 H 1.71 0.01 2 570 55 55 GLN HB3 H 1.82 0.01 2 571 55 55 GLN HG2 H 1.28 0.01 2 572 55 55 GLN HG3 H 1.28 0.01 2 573 55 55 GLN HE21 H 4.67 0.00 2 574 55 55 GLN HE22 H 6.57 0.01 2 575 55 55 GLN C C 178.39 0.00 1 576 55 55 GLN CA C 59.69 0.03 1 577 55 55 GLN CB C 30.15 0.08 1 578 55 55 GLN CG C 35.02 0.00 1 579 55 55 GLN N N 117.36 0.08 1 580 55 55 GLN NE2 N 107.58 0.01 1 581 56 56 LYS H H 7.55 0.00 1 582 56 56 LYS HA H 3.98 0.00 1 583 56 56 LYS HB2 H 1.75 0.02 2 584 56 56 LYS HB3 H 1.85 0.01 2 585 56 56 LYS HG2 H 1.46 0.00 2 586 56 56 LYS HG3 H 1.46 0.00 2 587 56 56 LYS HD2 H 1.56 0.06 2 588 56 56 LYS HD3 H 1.56 0.06 2 589 56 56 LYS HE2 H 2.88 0.01 2 590 56 56 LYS HE3 H 2.88 0.01 2 591 56 56 LYS C C 178.77 0.00 1 592 56 56 LYS CA C 59.14 0.04 1 593 56 56 LYS CB C 32.75 0.06 1 594 56 56 LYS CG C 25.29 0.06 1 595 56 56 LYS CD C 29.43 0.01 1 596 56 56 LYS CE C 42.19 0.01 1 597 56 56 LYS N N 117.92 0.02 1 598 57 57 LYS H H 8.00 0.00 1 599 57 57 LYS HA H 4.13 0.02 1 600 57 57 LYS HB2 H 1.01 0.01 2 601 57 57 LYS HB3 H 1.34 0.01 2 602 57 57 LYS HG2 H 1.41 0.01 2 603 57 57 LYS HG3 H 1.41 0.01 2 604 57 57 LYS HD2 H 1.52 0.01 2 605 57 57 LYS HD3 H 1.52 0.01 2 606 57 57 LYS HE2 H 2.79 0.00 2 607 57 57 LYS HE3 H 2.79 0.00 2 608 57 57 LYS C C 176.56 0.00 1 609 57 57 LYS CA C 57.83 0.02 1 610 57 57 LYS CB C 34.63 0.05 1 611 57 57 LYS CG C 26.90 0.00 1 612 57 57 LYS CD C 29.49 0.03 1 613 57 57 LYS CE C 39.73 0.00 1 614 57 57 LYS N N 114.03 0.03 1 615 58 58 HIS H H 7.85 0.00 1 616 58 58 HIS HA H 4.65 0.03 1 617 58 58 HIS HB2 H 1.80 0.00 2 618 58 58 HIS HB3 H 2.64 0.01 2 619 58 58 HIS HD2 H 6.38 0.06 1 620 58 58 HIS HE1 H 8.33 0.01 1 621 58 58 HIS C C 173.94 0.00 1 622 58 58 HIS CA C 55.47 0.06 1 623 58 58 HIS CB C 30.30 0.07 1 624 58 58 HIS CD2 C 122.70 0.09 1 625 58 58 HIS CE1 C 138.34 0.07 1 626 58 58 HIS N N 107.50 0.02 1 627 59 59 ILE H H 8.29 0.00 1 628 59 59 ILE HA H 5.15 0.01 1 629 59 59 ILE HB H 2.26 0.00 1 630 59 59 ILE HG12 H 1.35 0.00 2 631 59 59 ILE HG13 H 1.67 0.00 2 632 59 59 ILE HG2 H 1.07 0.00 1 633 59 59 ILE HD1 H 1.11 0.00 1 634 59 59 ILE C C 175.09 0.00 1 635 59 59 ILE CA C 60.89 0.02 1 636 59 59 ILE CB C 37.33 0.03 1 637 59 59 ILE CG1 C 28.25 0.01 1 638 59 59 ILE CG2 C 17.73 0.00 1 639 59 59 ILE CD1 C 12.97 0.00 1 640 59 59 ILE N N 121.71 0.02 1 641 60 60 THR H H 8.65 0.00 1 642 60 60 THR HA H 5.08 0.01 1 643 60 60 THR HB H 3.76 0.01 1 644 60 60 THR HG2 H 1.10 0.01 1 645 60 60 THR C C 171.44 0.00 1 646 60 60 THR CA C 58.11 0.07 1 647 60 60 THR CB C 70.94 0.04 1 648 60 60 THR CG2 C 20.06 0.03 1 649 60 60 THR N N 120.51 0.02 1 650 61 61 ASN H H 8.33 0.00 1 651 61 61 ASN HA H 4.97 0.01 1 652 61 61 ASN HB2 H 2.86 0.01 2 653 61 61 ASN HB3 H 3.07 0.01 2 654 61 61 ASN HD21 H 6.81 0.00 2 655 61 61 ASN HD22 H 7.53 0.00 2 656 61 61 ASN C C 174.85 0.00 1 657 61 61 ASN CA C 52.77 0.03 1 658 61 61 ASN CB C 38.39 0.05 1 659 61 61 ASN N N 123.15 0.03 1 660 61 61 ASN ND2 N 111.29 0.01 1 661 62 62 THR H H 7.96 0.00 1 662 62 62 THR HA H 4.49 0.00 1 663 62 62 THR HB H 3.98 0.01 1 664 62 62 THR HG2 H 0.84 0.01 1 665 62 62 THR C C 172.66 0.00 1 666 62 62 THR CA C 58.98 0.04 1 667 62 62 THR CB C 69.61 0.07 1 668 62 62 THR CG2 C 23.85 0.06 1 669 62 62 THR N N 113.55 0.03 1 670 63 63 ARG H H 8.50 0.00 1 671 63 63 ARG HA H 3.59 0.02 1 672 63 63 ARG HB2 H 0.98 0.02 2 673 63 63 ARG HB3 H 1.39 0.00 2 674 63 63 ARG HG2 H 0.99 0.00 2 675 63 63 ARG HG3 H 1.09 0.00 2 676 63 63 ARG HD2 H 2.77 0.01 2 677 63 63 ARG HD3 H 2.77 0.01 2 678 63 63 ARG C C 178.58 0.00 1 679 63 63 ARG CA C 57.91 0.02 1 680 63 63 ARG CB C 29.42 0.03 1 681 63 63 ARG CG C 26.58 0.01 1 682 63 63 ARG CD C 42.98 0.05 1 683 63 63 ARG N N 125.70 0.02 1 684 64 64 ASP H H 7.92 0.00 1 685 64 64 ASP HA H 4.65 0.01 1 686 64 64 ASP HB2 H 2.24 0.00 2 687 64 64 ASP HB3 H 2.42 0.01 2 688 64 64 ASP C C 174.10 0.00 1 689 64 64 ASP CA C 53.14 0.01 1 690 64 64 ASP CB C 39.26 0.07 1 691 64 64 ASP N N 122.08 0.03 1 692 65 65 VAL H H 6.57 0.00 1 693 65 65 VAL HA H 3.12 0.01 1 694 65 65 VAL HB H 1.34 0.01 1 695 65 65 VAL HG1 H -0.02 0.01 1 696 65 65 VAL HG2 H 0.45 0.01 1 697 65 65 VAL C C 175.44 0.00 1 698 65 65 VAL CA C 62.97 0.03 1 699 65 65 VAL CB C 32.52 0.07 1 700 65 65 VAL CG1 C 20.19 0.04 2 701 65 65 VAL CG2 C 21.26 0.04 2 702 65 65 VAL N N 121.27 0.03 1 703 66 66 ASP H H 8.58 0.00 1 704 66 66 ASP HA H 4.63 0.01 1 705 66 66 ASP HB2 H 2.47 0.00 2 706 66 66 ASP HB3 H 2.88 0.01 2 707 66 66 ASP C C 176.41 0.00 1 708 66 66 ASP CA C 51.47 0.03 1 709 66 66 ASP CB C 38.13 0.03 1 710 66 66 ASP N N 126.84 0.03 1 711 67 67 CYS H H 7.94 0.00 1 712 67 67 CYS HA H 4.65 0.02 1 713 67 67 CYS HB2 H 2.98 0.02 2 714 67 67 CYS HB3 H 3.13 0.01 2 715 67 67 CYS C C 175.01 0.00 1 716 67 67 CYS CA C 57.85 0.05 1 717 67 67 CYS CB C 39.82 0.08 1 718 67 67 CYS N N 121.13 0.03 1 719 68 68 DAS H H 8.74 0.00 1 720 68 68 DAS HA H 4.39 0.01 1 721 68 68 DAS HB2 H 2.64 0.01 2 722 68 68 DAS HB3 H 2.78 0.02 2 723 68 68 DAS C C 177.94 0.00 1 724 68 68 DAS CA C 58.11 0.06 1 725 68 68 DAS CB C 39.39 0.03 1 726 68 68 DAS N N 118.59 0.02 1 727 69 69 ASN H H 7.10 0.00 1 728 69 69 ASN HA H 4.66 0.00 1 729 69 69 ASN HB2 H 2.61 0.01 2 730 69 69 ASN HB3 H 2.61 0.01 2 731 69 69 ASN HD21 H 6.81 0.00 2 732 69 69 ASN HD22 H 8.31 0.00 2 733 69 69 ASN C C 176.82 0.00 1 734 69 69 ASN CA C 55.07 0.03 1 735 69 69 ASN CB C 39.66 0.03 1 736 69 69 ASN N N 114.59 0.02 1 737 69 69 ASN ND2 N 115.11 0.01 1 738 70 70 ILE H H 7.90 0.00 1 739 70 70 ILE HA H 4.08 0.01 1 740 70 70 ILE HB H 1.56 0.02 1 741 70 70 ILE HG12 H 1.21 0.00 2 742 70 70 ILE HG13 H 1.40 0.00 2 743 70 70 ILE HG2 H 0.72 0.00 1 744 70 70 ILE HD1 H 0.59 0.01 1 745 70 70 ILE C C 178.38 0.00 1 746 70 70 ILE CA C 63.52 0.03 1 747 70 70 ILE CB C 38.40 0.04 1 748 70 70 ILE CG1 C 29.07 0.07 1 749 70 70 ILE CG2 C 13.03 0.05 1 750 70 70 ILE CD1 C 17.93 0.02 1 751 70 70 ILE N N 119.13 0.01 1 752 71 71 MET H H 8.51 0.00 1 753 71 71 MET HA H 4.26 0.00 1 754 71 71 MET HB2 H 1.77 0.02 2 755 71 71 MET HB3 H 1.77 0.02 2 756 71 71 MET C C 176.49 0.00 1 757 71 71 MET CA C 55.57 0.01 1 758 71 71 MET CB C 29.78 0.02 1 759 71 71 MET N N 117.99 0.01 1 760 72 72 SER H H 7.22 0.01 1 761 72 72 SER HA H 4.79 0.01 1 762 72 72 SER HB2 H 4.17 0.02 2 763 72 72 SER HB3 H 4.22 0.01 2 764 72 72 SER C C 176.13 0.00 1 765 72 72 SER CA C 58.30 0.04 1 766 72 72 SER CB C 64.74 0.04 1 767 72 72 SER N N 109.23 0.04 1 768 73 73 THR H H 7.53 0.00 1 769 73 73 THR HA H 4.59 0.04 1 770 73 73 THR HB H 4.66 0.02 1 771 73 73 THR HG2 H 1.55 0.00 1 772 73 73 THR C C 175.97 0.00 1 773 73 73 THR CA C 62.01 0.04 1 774 73 73 THR CB C 72.28 0.05 1 775 73 73 THR CG2 C 21.85 0.01 1 776 73 73 THR N N 112.55 0.02 1 777 74 74 ASN H H 9.02 0.00 1 778 74 74 ASN HA H 4.08 0.01 1 779 74 74 ASN HB2 H 2.85 0.00 2 780 74 74 ASN HB3 H 2.85 0.00 2 781 74 74 ASN HD21 H 6.93 0.00 2 782 74 74 ASN HD22 H 7.59 0.00 2 783 74 74 ASN C C 175.58 0.00 1 784 74 74 ASN CA C 55.79 0.09 1 785 74 74 ASN CB C 37.81 0.04 1 786 74 74 ASN N N 119.25 0.03 1 787 74 74 ASN ND2 N 112.32 0.01 1 788 75 75 LEU H H 7.35 0.00 1 789 75 75 LEU HA H 3.88 0.01 1 790 75 75 LEU HB2 H 0.85 0.01 2 791 75 75 LEU HB3 H 1.20 0.00 2 792 75 75 LEU HG H 0.74 0.01 1 793 75 75 LEU HD1 H 0.50 0.00 2 794 75 75 LEU HD2 H 0.64 0.00 2 795 75 75 LEU C C 176.62 0.00 1 796 75 75 LEU CA C 56.95 0.02 1 797 75 75 LEU CB C 42.74 0.03 1 798 75 75 LEU CG C 26.32 0.00 1 799 75 75 LEU CD1 C 25.19 0.00 2 800 75 75 LEU CD2 C 23.97 0.00 2 801 75 75 LEU N N 117.59 0.02 1 802 76 76 PHE H H 6.81 0.01 1 803 76 76 PHE HA H 4.53 0.00 1 804 76 76 PHE HB2 H 3.01 0.01 2 805 76 76 PHE HB3 H 3.01 0.01 2 806 76 76 PHE HD1 H 7.05 0.02 3 807 76 76 PHE HD2 H 7.05 0.02 3 808 76 76 PHE HE1 H 7.06 0.00 3 809 76 76 PHE HE2 H 7.06 0.00 3 810 76 76 PHE C C 176.19 0.00 1 811 76 76 PHE CA C 58.85 0.05 1 812 76 76 PHE CB C 43.03 0.06 1 813 76 76 PHE N N 112.68 0.02 1 814 77 77 HIS H H 9.02 0.01 1 815 77 77 HIS HA H 4.33 0.01 1 816 77 77 HIS HB2 H 3.25 0.01 2 817 77 77 HIS HB3 H 3.25 0.01 2 818 77 77 HIS HD2 H 7.19 0.02 1 819 77 77 HIS HE1 H 8.61 0.02 1 820 77 77 HIS C C 173.80 0.00 1 821 77 77 HIS CA C 56.52 0.02 1 822 77 77 HIS CB C 27.52 0.06 1 823 77 77 HIS CD2 C 120.72 0.03 1 824 77 77 HIS CE1 C 136.39 0.08 1 825 77 77 HIS N N 114.65 0.03 1 826 78 78 CYS H H 9.20 0.00 1 827 78 78 CYS HA H 4.61 0.01 1 828 78 78 CYS HB2 H 3.27 0.02 2 829 78 78 CYS HB3 H 3.49 0.01 2 830 78 78 CYS C C 175.34 0.00 1 831 78 78 CYS CA C 56.80 0.01 1 832 78 78 CYS CB C 39.57 0.10 1 833 78 78 CYS N N 109.70 0.02 1 834 79 79 LYS H H 7.20 0.00 1 835 79 79 LYS HA H 4.37 0.01 1 836 79 79 LYS HB2 H 2.26 0.02 2 837 79 79 LYS HB3 H 2.26 0.02 2 838 79 79 LYS HG2 H 1.58 0.01 2 839 79 79 LYS HG3 H 1.72 0.01 2 840 79 79 LYS HD2 H 1.87 0.01 2 841 79 79 LYS HD3 H 2.00 0.03 2 842 79 79 LYS HE2 H 3.31 0.01 2 843 79 79 LYS HE3 H 3.31 0.01 2 844 79 79 LYS HZ H 7.05 0.00 1 845 79 79 LYS C C 176.30 0.00 1 846 79 79 LYS CA C 56.71 0.03 1 847 79 79 LYS CB C 32.76 0.06 1 848 79 79 LYS CG C 24.74 0.03 1 849 79 79 LYS CD C 30.33 0.03 1 850 79 79 LYS CE C 41.95 0.03 1 851 79 79 LYS N N 116.82 0.01 1 852 80 80 ASP H H 8.56 0.00 1 853 80 80 ASP HA H 4.20 0.00 1 854 80 80 ASP HB2 H 2.80 0.01 2 855 80 80 ASP HB3 H 2.80 0.01 2 856 80 80 ASP C C 175.27 0.00 1 857 80 80 ASP CA C 57.79 0.03 1 858 80 80 ASP CB C 40.42 0.03 1 859 80 80 ASP N N 121.71 0.02 1 860 81 81 LYS H H 7.55 0.00 1 861 81 81 LYS HA H 5.63 0.01 1 862 81 81 LYS HB2 H 1.83 0.01 2 863 81 81 LYS HB3 H 1.94 0.02 2 864 81 81 LYS HG2 H 1.35 0.00 2 865 81 81 LYS HG3 H 1.35 0.00 2 866 81 81 LYS HD2 H 1.64 0.01 2 867 81 81 LYS HD3 H 1.64 0.01 2 868 81 81 LYS HE2 H 2.97 0.00 2 869 81 81 LYS HE3 H 2.97 0.00 2 870 81 81 LYS C C 175.90 0.00 1 871 81 81 LYS CA C 54.83 0.03 1 872 81 81 LYS CB C 36.14 0.01 1 873 81 81 LYS CG C 24.29 0.05 1 874 81 81 LYS CD C 29.63 0.02 1 875 81 81 LYS CE C 42.22 0.02 1 876 81 81 LYS N N 114.43 0.03 1 877 82 82 ASN H H 7.96 0.00 1 878 82 82 ASN HA H 4.58 0.01 1 879 82 82 ASN HB2 H 1.80 0.01 2 880 82 82 ASN HB3 H 2.10 0.00 2 881 82 82 ASN HD21 H 3.64 0.00 2 882 82 82 ASN HD22 H 6.12 0.00 2 883 82 82 ASN C C 173.41 0.00 1 884 82 82 ASN CA C 54.96 0.01 1 885 82 82 ASN CB C 44.11 0.04 1 886 82 82 ASN N N 116.15 0.02 1 887 82 82 ASN ND2 N 115.84 0.02 1 888 83 83 THR H H 7.81 0.01 1 889 83 83 THR HA H 4.57 0.01 1 890 83 83 THR HB H 2.48 0.01 1 891 83 83 THR HG2 H 0.81 0.05 1 892 83 83 THR C C 171.99 0.00 1 893 83 83 THR CA C 62.69 0.06 1 894 83 83 THR CB C 69.55 0.05 1 895 83 83 THR N N 122.40 0.04 1 896 84 84 PHE H H 9.34 0.01 1 897 84 84 PHE HA H 4.59 0.01 1 898 84 84 PHE HB2 H 2.55 0.02 2 899 84 84 PHE HB3 H 2.98 0.01 2 900 84 84 PHE HD1 H 6.95 0.02 3 901 84 84 PHE HD2 H 6.95 0.02 3 902 84 84 PHE HE1 H 6.94 0.01 3 903 84 84 PHE HE2 H 6.94 0.01 3 904 84 84 PHE HZ H 6.44 0.03 1 905 84 84 PHE C C 173.73 0.00 1 906 84 84 PHE CA C 56.30 0.01 1 907 84 84 PHE CB C 41.56 0.20 1 908 84 84 PHE CD1 C 132.40 0.55 3 909 84 84 PHE CZ C 131.28 0.00 1 910 84 84 PHE N N 125.70 0.02 1 911 85 85 ILE H H 9.45 0.00 1 912 85 85 ILE HA H 4.32 0.02 1 913 85 85 ILE HB H 1.84 0.01 1 914 85 85 ILE HG12 H 0.11 0.00 2 915 85 85 ILE HG13 H 1.14 0.00 2 916 85 85 ILE HG2 H 0.86 0.00 1 917 85 85 ILE HD1 H 0.42 0.00 1 918 85 85 ILE C C 175.67 0.00 1 919 85 85 ILE CA C 60.83 0.04 1 920 85 85 ILE CB C 40.66 0.03 1 921 85 85 ILE CG1 C 26.16 0.05 1 922 85 85 ILE CG2 C 18.95 0.06 1 923 85 85 ILE CD1 C 15.97 0.04 1 924 85 85 ILE N N 122.98 0.01 1 925 86 86 TYR H H 8.99 0.02 1 926 86 86 TYR HA H 5.46 0.01 1 927 86 86 TYR HB2 H 2.66 0.01 2 928 86 86 TYR HB3 H 3.20 0.02 2 929 86 86 TYR HD1 H 6.98 0.02 3 930 86 86 TYR HD2 H 6.98 0.02 3 931 86 86 TYR HE1 H 6.72 0.02 3 932 86 86 TYR HE2 H 6.72 0.02 3 933 86 86 TYR C C 173.42 0.00 1 934 86 86 TYR CA C 55.28 0.12 1 935 86 86 TYR CB C 37.32 0.07 1 936 86 86 TYR CD1 C 133.00 0.04 3 937 86 86 TYR CE1 C 118.40 0.05 3 938 86 86 TYR N N 129.33 0.03 1 939 87 87 SER H H 7.73 0.00 1 940 87 87 SER HA H 4.39 0.01 1 941 87 87 SER HB2 H 3.23 0.00 2 942 87 87 SER HB3 H 3.23 0.00 2 943 87 87 SER C C 174.10 0.00 1 944 87 87 SER CA C 57.16 0.03 1 945 87 87 SER CB C 65.17 0.03 1 946 87 87 SER N N 121.04 0.03 1 947 88 88 ARG H H 8.45 0.00 1 948 88 88 ARG HA H 4.76 0.02 1 949 88 88 ARG HB2 H 1.73 0.01 2 950 88 88 ARG HB3 H 2.44 0.00 2 951 88 88 ARG HG2 H 1.90 0.01 2 952 88 88 ARG HG3 H 1.90 0.01 2 953 88 88 ARG HD2 H 3.34 0.00 2 954 88 88 ARG HD3 H 3.41 0.00 2 955 88 88 ARG CA C 56.21 0.01 1 956 88 88 ARG CB C 28.83 0.06 1 957 88 88 ARG CG C 27.93 0.05 1 958 88 88 ARG CD C 43.03 0.04 1 959 88 88 ARG N N 123.53 0.02 1 960 89 89 PRO HA H 4.48 0.01 1 961 89 89 PRO HB2 H 2.34 0.01 2 962 89 89 PRO HB3 H 2.50 0.01 2 963 89 89 PRO HG2 H 2.16 0.01 2 964 89 89 PRO HG3 H 2.33 0.00 2 965 89 89 PRO HD2 H 3.95 0.01 2 966 89 89 PRO HD3 H 4.00 0.02 2 967 89 89 PRO C C 178.49 0.00 1 968 89 89 PRO CA C 66.15 0.09 1 969 89 89 PRO CB C 32.34 0.07 1 970 89 89 PRO CG C 28.31 0.02 1 971 89 89 PRO CD C 50.37 0.04 1 972 90 90 GLU H H 9.42 0.00 1 973 90 90 GLU HA H 4.24 0.01 1 974 90 90 GLU HB2 H 2.03 0.01 2 975 90 90 GLU HB3 H 2.36 0.01 2 976 90 90 GLU HG2 H 2.43 0.01 2 977 90 90 GLU HG3 H 2.67 0.01 2 978 90 90 GLU CA C 63.59 0.08 1 979 90 90 GLU CB C 25.55 0.07 1 980 90 90 GLU CG C 37.34 0.02 1 981 90 90 GLU N N 118.42 0.01 1 982 91 91 PRO HA H 4.49 0.01 1 983 91 91 PRO HB2 H 1.93 0.00 2 984 91 91 PRO HB3 H 2.50 0.00 2 985 91 91 PRO HG2 H 2.11 0.01 2 986 91 91 PRO HG3 H 2.15 0.00 2 987 91 91 PRO HD2 H 3.73 0.01 2 988 91 91 PRO HD3 H 3.99 0.01 2 989 91 91 PRO C C 178.38 0.00 1 990 91 91 PRO CA C 65.34 0.04 1 991 91 91 PRO CB C 31.64 0.06 1 992 91 91 PRO CG C 28.09 0.01 1 993 91 91 PRO CD C 50.08 0.02 1 994 92 92 VAL H H 6.91 0.00 1 995 92 92 VAL HA H 3.93 0.01 1 996 92 92 VAL HB H 2.63 0.01 1 997 92 92 VAL HG1 H 1.23 0.02 1 998 92 92 VAL HG2 H 1.28 0.00 1 999 92 92 VAL C C 176.71 0.00 1 1000 92 92 VAL CA C 64.98 0.05 1 1001 92 92 VAL CB C 31.81 0.07 1 1002 92 92 VAL CG1 C 23.12 0.03 2 1003 92 92 VAL CG2 C 22.88 0.06 2 1004 92 92 VAL N N 115.94 0.05 1 1005 93 93 LYS H H 8.47 0.00 1 1006 93 93 LYS HA H 2.92 0.02 1 1007 93 93 LYS HB2 H 1.53 0.00 2 1008 93 93 LYS HB3 H 1.62 0.01 2 1009 93 93 LYS HG2 H -0.09 0.02 2 1010 93 93 LYS HG3 H 1.17 0.02 2 1011 93 93 LYS HD2 H 1.18 0.02 2 1012 93 93 LYS HD3 H 1.26 0.01 2 1013 93 93 LYS HE2 H 2.28 0.02 2 1014 93 93 LYS HE3 H 2.43 0.01 2 1015 93 93 LYS HZ H 7.38 0.00 1 1016 93 93 LYS C C 179.62 0.00 1 1017 93 93 LYS CA C 59.24 0.03 1 1018 93 93 LYS CB C 32.31 0.06 1 1019 93 93 LYS CG C 25.75 0.06 1 1020 93 93 LYS CD C 29.16 0.04 1 1021 93 93 LYS CE C 42.15 0.03 1 1022 93 93 LYS N N 121.42 0.03 1 1023 94 94 ALA H H 7.74 0.00 1 1024 94 94 ALA HA H 3.93 0.01 1 1025 94 94 ALA HB H 1.48 0.02 1 1026 94 94 ALA C C 179.03 0.00 1 1027 94 94 ALA CA C 54.18 0.06 1 1028 94 94 ALA CB C 18.34 0.07 1 1029 94 94 ALA N N 115.82 0.02 1 1030 95 95 ILE H H 7.42 0.01 1 1031 95 95 ILE HA H 3.71 0.02 1 1032 95 95 ILE HB H 1.77 0.01 1 1033 95 95 ILE HG12 H 1.28 0.00 2 1034 95 95 ILE HG13 H 1.84 0.01 2 1035 95 95 ILE HG2 H 0.69 0.00 1 1036 95 95 ILE HD1 H 0.80 0.01 1 1037 95 95 ILE C C 177.24 0.00 1 1038 95 95 ILE CA C 64.44 0.03 1 1039 95 95 ILE CB C 38.43 0.06 1 1040 95 95 ILE CG1 C 27.46 0.06 1 1041 95 95 ILE CG2 C 17.02 0.01 1 1042 95 95 ILE CD1 C 15.62 0.04 1 1043 95 95 ILE N N 119.56 0.01 1 1044 96 96 CYS H H 7.15 0.00 1 1045 96 96 CYS HA H 4.72 0.00 1 1046 96 96 CYS HB2 H 1.86 0.01 2 1047 96 96 CYS HB3 H 2.99 0.01 2 1048 96 96 CYS C C 174.34 0.00 1 1049 96 96 CYS CA C 51.60 0.05 1 1050 96 96 CYS CB C 36.30 0.08 1 1051 96 96 CYS N N 111.73 0.02 1 1052 97 97 LYS H H 7.31 0.00 1 1053 97 97 LYS HA H 3.90 0.02 1 1054 97 97 LYS HB2 H 1.77 0.02 2 1055 97 97 LYS HB3 H 1.84 0.01 2 1056 97 97 LYS HG2 H 1.39 0.01 2 1057 97 97 LYS HG3 H 1.44 0.01 2 1058 97 97 LYS HD2 H 1.66 0.01 2 1059 97 97 LYS HD3 H 1.71 0.01 2 1060 97 97 LYS HE2 H 2.98 0.00 2 1061 97 97 LYS HE3 H 2.98 0.00 2 1062 97 97 LYS C C 177.76 0.00 1 1063 97 97 LYS CA C 59.35 0.05 1 1064 97 97 LYS CB C 32.11 0.10 1 1065 97 97 LYS CG C 24.48 0.02 1 1066 97 97 LYS CD C 29.55 0.02 1 1067 97 97 LYS CE C 42.18 0.08 1 1068 97 97 LYS N N 123.82 0.02 1 1069 98 98 GLY H H 9.16 0.00 1 1070 98 98 GLY HA2 H 3.52 0.00 2 1071 98 98 GLY HA3 H 4.14 0.00 2 1072 98 98 GLY C C 172.44 0.00 1 1073 98 98 GLY CA C 45.29 0.03 1 1074 98 98 GLY N N 114.01 0.03 1 1075 99 99 ILE H H 7.82 0.01 1 1076 99 99 ILE HA H 4.01 0.01 1 1077 99 99 ILE HB H 1.79 0.01 1 1078 99 99 ILE HG12 H 0.99 0.02 2 1079 99 99 ILE HG13 H 1.28 0.01 2 1080 99 99 ILE HG2 H 0.78 0.01 1 1081 99 99 ILE HD1 H 0.77 0.01 1 1082 99 99 ILE C C 173.81 0.00 1 1083 99 99 ILE CA C 60.94 0.04 1 1084 99 99 ILE CB C 36.33 0.03 1 1085 99 99 ILE CG1 C 26.69 0.05 1 1086 99 99 ILE CG2 C 18.33 0.36 1 1087 99 99 ILE CD1 C 12.41 0.03 1 1088 99 99 ILE N N 122.34 0.03 1 1089 100 100 ILE H H 8.24 0.00 1 1090 100 100 ILE HA H 3.84 0.01 1 1091 100 100 ILE HB H 1.95 0.01 1 1092 100 100 ILE HG12 H 1.19 0.00 2 1093 100 100 ILE HG13 H 1.41 0.00 2 1094 100 100 ILE HG2 H 0.97 0.00 1 1095 100 100 ILE HD1 H 0.76 0.00 1 1096 100 100 ILE C C 176.61 0.00 1 1097 100 100 ILE CA C 63.40 0.03 1 1098 100 100 ILE CB C 37.78 0.07 1 1099 100 100 ILE CG1 C 28.40 0.16 1 1100 100 100 ILE CG2 C 17.46 0.01 1 1101 100 100 ILE CD1 C 11.70 0.00 1 1102 100 100 ILE N N 128.11 0.04 1 1103 101 101 ALA H H 7.74 0.00 1 1104 101 101 ALA HA H 4.36 0.01 1 1105 101 101 ALA HB H 1.42 0.01 1 1106 101 101 ALA C C 176.68 0.00 1 1107 101 101 ALA CA C 52.03 0.03 1 1108 101 101 ALA CB C 18.66 0.08 1 1109 101 101 ALA N N 123.50 0.03 1 1110 102 102 SER H H 7.97 0.00 1 1111 102 102 SER HA H 5.01 0.01 1 1112 102 102 SER HB2 H 3.65 0.01 2 1113 102 102 SER HB3 H 3.65 0.01 2 1114 102 102 SER C C 175.74 0.00 1 1115 102 102 SER CA C 58.68 0.07 1 1116 102 102 SER CB C 63.57 0.06 1 1117 102 102 SER N N 112.95 0.05 1 1118 103 103 LYS H H 8.34 0.00 1 1119 103 103 LYS HA H 4.37 0.01 1 1120 103 103 LYS HB2 H 1.58 0.01 2 1121 103 103 LYS HB3 H 1.80 0.01 2 1122 103 103 LYS HG2 H 1.36 0.00 2 1123 103 103 LYS HG3 H 1.36 0.00 2 1124 103 103 LYS HD2 H 1.59 0.02 2 1125 103 103 LYS HD3 H 1.65 0.00 2 1126 103 103 LYS HE2 H 2.97 0.01 2 1127 103 103 LYS HE3 H 2.97 0.01 2 1128 103 103 LYS C C 174.52 0.00 1 1129 103 103 LYS CA C 56.18 0.01 1 1130 103 103 LYS CB C 36.03 0.01 1 1131 103 103 LYS CG C 24.52 0.00 1 1132 103 103 LYS CD C 29.65 0.01 1 1133 103 103 LYS CE C 41.94 0.00 1 1134 103 103 LYS N N 124.74 0.02 1 1135 104 104 ASN H H 8.68 0.00 1 1136 104 104 ASN HA H 5.80 0.00 1 1137 104 104 ASN HB2 H 2.40 0.00 2 1138 104 104 ASN HB3 H 2.77 0.00 2 1139 104 104 ASN HD21 H 6.82 0.00 2 1140 104 104 ASN HD22 H 7.50 0.00 2 1141 104 104 ASN C C 175.18 0.00 1 1142 104 104 ASN CA C 52.15 0.03 1 1143 104 104 ASN CB C 37.41 0.04 1 1144 104 104 ASN N N 125.81 0.02 1 1145 104 104 ASN ND2 N 110.28 0.03 1 1146 105 105 VAL H H 9.41 0.00 1 1147 105 105 VAL HA H 4.15 0.01 1 1148 105 105 VAL HB H 1.81 0.01 1 1149 105 105 VAL HG1 H 0.72 0.01 1 1150 105 105 VAL HG2 H 0.78 0.01 1 1151 105 105 VAL C C 172.59 0.00 1 1152 105 105 VAL CA C 61.63 0.04 1 1153 105 105 VAL CB C 36.10 0.06 1 1154 105 105 VAL CG1 C 21.36 0.03 2 1155 105 105 VAL CG2 C 21.81 0.04 2 1156 105 105 VAL N N 124.81 0.01 1 1157 106 106 LEU H H 8.12 0.00 1 1158 106 106 LEU HA H 4.65 0.00 1 1159 106 106 LEU HB2 H 1.42 0.00 2 1160 106 106 LEU HB3 H 1.74 0.01 2 1161 106 106 LEU HG H 1.81 0.00 1 1162 106 106 LEU HD1 H 0.47 0.00 1 1163 106 106 LEU HD2 H 0.86 0.00 1 1164 106 106 LEU C C 177.20 0.00 1 1165 106 106 LEU CA C 52.70 0.07 1 1166 106 106 LEU CB C 43.86 0.03 1 1167 106 106 LEU CG C 26.04 0.09 1 1168 106 106 LEU CD1 C 23.17 0.03 2 1169 106 106 LEU CD2 C 26.35 0.03 2 1170 106 106 LEU N N 127.84 0.03 1 1171 107 107 THR H H 8.67 0.00 1 1172 107 107 THR HA H 4.10 0.01 1 1173 107 107 THR HB H 4.65 0.02 1 1174 107 107 THR HG2 H 0.50 0.00 1 1175 107 107 THR C C 174.67 0.00 1 1176 107 107 THR CA C 63.13 0.03 1 1177 107 107 THR CB C 69.82 0.06 1 1178 107 107 THR CG2 C 21.80 0.02 1 1179 107 107 THR N N 118.42 0.05 1 1180 108 108 THR H H 8.51 0.00 1 1181 108 108 THR HA H 4.24 0.02 1 1182 108 108 THR HB H 4.37 0.02 1 1183 108 108 THR HG2 H 1.30 0.00 1 1184 108 108 THR C C 175.12 0.00 1 1185 108 108 THR CA C 63.02 0.06 1 1186 108 108 THR CB C 69.24 0.06 1 1187 108 108 THR CG2 C 22.19 0.06 1 1188 108 108 THR N N 111.59 0.03 1 1189 109 109 SER H H 7.58 0.00 1 1190 109 109 SER HA H 4.64 0.01 1 1191 109 109 SER HB2 H 3.68 0.02 2 1192 109 109 SER HB3 H 3.68 0.02 2 1193 109 109 SER C C 172.75 0.00 1 1194 109 109 SER CA C 56.65 0.01 1 1195 109 109 SER CB C 65.44 0.06 1 1196 109 109 SER N N 114.39 0.02 1 1197 110 110 GLU H H 8.40 0.00 1 1198 110 110 GLU HA H 4.18 0.03 1 1199 110 110 GLU HB2 H 1.67 0.00 2 1200 110 110 GLU HB3 H 1.78 0.01 2 1201 110 110 GLU HG2 H 2.13 0.00 2 1202 110 110 GLU HG3 H 2.24 0.01 2 1203 110 110 GLU C C 175.64 0.00 1 1204 110 110 GLU CA C 56.31 0.02 1 1205 110 110 GLU CB C 30.73 0.10 1 1206 110 110 GLU CG C 36.76 0.03 1 1207 110 110 GLU N N 119.35 0.03 1 1208 111 111 PHE H H 8.58 0.01 1 1209 111 111 PHE HA H 4.63 0.04 1 1210 111 111 PHE HB2 H 3.03 0.01 2 1211 111 111 PHE HB3 H 3.35 0.02 2 1212 111 111 PHE HD1 H 7.48 0.03 3 1213 111 111 PHE HD2 H 7.48 0.03 3 1214 111 111 PHE HE1 H 7.23 0.02 3 1215 111 111 PHE HE2 H 7.23 0.02 3 1216 111 111 PHE HZ H 7.18 0.01 1 1217 111 111 PHE C C 174.37 0.00 1 1218 111 111 PHE CA C 56.55 0.02 1 1219 111 111 PHE CB C 44.11 0.05 1 1220 111 111 PHE CD1 C 133.08 0.04 3 1221 111 111 PHE CE1 C 131.41 0.09 3 1222 111 111 PHE CZ C 129.73 0.02 1 1223 111 111 PHE N N 121.25 0.04 1 1224 112 112 TYR H H 9.71 0.02 1 1225 112 112 TYR HA H 4.94 0.01 1 1226 112 112 TYR HB2 H 3.03 0.01 2 1227 112 112 TYR HB3 H 3.61 0.01 2 1228 112 112 TYR HD1 H 7.43 0.02 3 1229 112 112 TYR HD2 H 7.43 0.02 3 1230 112 112 TYR HE1 H 6.96 0.02 3 1231 112 112 TYR HE2 H 6.96 0.02 3 1232 112 112 TYR C C 175.02 0.00 1 1233 112 112 TYR CA C 58.30 0.01 1 1234 112 112 TYR CB C 38.12 0.10 1 1235 112 112 TYR CD1 C 133.33 0.05 3 1236 112 112 TYR CE1 C 118.70 0.06 3 1237 112 112 TYR N N 119.47 0.01 1 1238 113 113 LEU H H 9.31 0.01 1 1239 113 113 LEU HA H 5.42 0.02 1 1240 113 113 LEU HB2 H 1.26 0.00 2 1241 113 113 LEU HB3 H 2.00 0.00 2 1242 113 113 LEU HG H 0.97 0.01 1 1243 113 113 LEU HD1 H 0.75 0.01 1 1244 113 113 LEU HD2 H 0.99 0.00 1 1245 113 113 LEU C C 178.10 0.00 1 1246 113 113 LEU CA C 53.87 0.03 1 1247 113 113 LEU CB C 43.72 0.05 1 1248 113 113 LEU CG C 27.57 0.00 1 1249 113 113 LEU CD1 C 24.23 0.00 2 1250 113 113 LEU CD2 C 24.00 0.01 2 1251 113 113 LEU N N 126.06 0.03 1 1252 114 114 SER H H 9.49 0.00 1 1253 114 114 SER HA H 5.21 0.01 1 1254 114 114 SER HB2 H 3.73 0.02 2 1255 114 114 SER HB3 H 3.93 0.01 2 1256 114 114 SER HG H 6.06 0.00 1 1257 114 114 SER C C 171.71 0.00 1 1258 114 114 SER CA C 58.03 0.05 1 1259 114 114 SER CB C 66.30 0.04 1 1260 114 114 SER N N 121.01 0.01 1 1261 115 115 ASP H H 9.43 0.00 1 1262 115 115 ASP HA H 5.56 0.01 1 1263 115 115 ASP HB2 H 2.51 0.01 2 1264 115 115 ASP HB3 H 2.62 0.01 2 1265 115 115 ASP C C 176.00 0.00 1 1266 115 115 ASP CA C 53.24 0.03 1 1267 115 115 ASP CB C 43.86 0.03 1 1268 115 115 ASP N N 125.80 0.01 1 1269 116 116 CYS H H 8.47 0.00 1 1270 116 116 CYS HA H 5.30 0.01 1 1271 116 116 CYS HB2 H 2.46 0.00 2 1272 116 116 CYS HB3 H 2.70 0.01 2 1273 116 116 CYS C C 173.40 0.00 1 1274 116 116 CYS CA C 53.43 0.03 1 1275 116 116 CYS CB C 39.54 0.02 1 1276 116 116 CYS N N 118.90 0.01 1 1277 117 117 ASN H H 8.71 0.00 1 1278 117 117 ASN HA H 5.63 0.00 1 1279 117 117 ASN HB2 H 2.74 0.00 2 1280 117 117 ASN HB3 H 2.88 0.00 2 1281 117 117 ASN HD21 H 7.06 0.00 2 1282 117 117 ASN HD22 H 7.43 0.00 2 1283 117 117 ASN C C 174.69 0.00 1 1284 117 117 ASN CA C 52.12 0.05 1 1285 117 117 ASN CB C 41.95 0.05 1 1286 117 117 ASN N N 121.96 0.02 1 1287 117 117 ASN ND2 N 111.22 0.02 1 1288 118 118 VAL H H 8.95 0.00 1 1289 118 118 VAL HA H 3.66 0.01 1 1290 118 118 VAL HB H 2.07 0.01 1 1291 118 118 VAL HG1 H 0.77 0.02 2 1292 118 118 VAL HG2 H 0.88 0.02 2 1293 118 118 VAL C C 174.89 0.00 1 1294 118 118 VAL CA C 62.65 0.05 1 1295 118 118 VAL CB C 31.94 0.08 1 1296 118 118 VAL CG1 C 21.61 0.04 2 1297 118 118 VAL CG2 C 20.42 0.05 2 1298 118 118 VAL N N 127.57 0.02 1 1299 119 119 THR H H 8.36 0.01 1 1300 119 119 THR HA H 4.47 0.01 1 1301 119 119 THR HB H 4.03 0.02 1 1302 119 119 THR HG2 H 1.01 0.00 1 1303 119 119 THR C C 173.09 0.00 1 1304 119 119 THR CA C 60.94 0.05 1 1305 119 119 THR CB C 70.37 0.03 1 1306 119 119 THR CG2 C 20.68 0.00 1 1307 119 119 THR N N 119.59 0.03 1 1308 120 120 SER H H 7.75 0.00 1 1309 120 120 SER HA H 4.26 0.01 1 1310 120 120 SER HB2 H 3.83 0.00 2 1311 120 120 SER HB3 H 3.83 0.00 2 1312 120 120 SER CA C 59.94 0.01 1 1313 120 120 SER CB C 64.99 0.05 1 1314 120 120 SER N N 122.94 0.03 1 stop_ save_