data_15385 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of F104W cardiac troponin C ; _BMRB_accession_number 15385 _BMRB_flat_file_name bmr15385.str _Entry_type original _Submission_date 2007-07-17 _Accession_date 2007-07-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and side chain chemical shift assignments of F104W cardiac troponin C' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Mercier Pascal . . 3 Letourneau Paul-Jean . . 4 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 891 "13C chemical shifts" 513 "15N chemical shifts" 158 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-08-15 original author . stop_ _Original_release_date 2007-08-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Effects of Phe-to-Trp mutation and fluorotryptophan incorporation on the solution structure of cardiac troponin C, and analysis of its suitability as a potential probe for in situ NMR studies' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16131667 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Mercier Pascal . . 3 Letourneau Paul-Jean . . 4 Sykes Brian . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2447 _Page_last 2460 _Year 2005 _Details . loop_ _Keyword 'calcium-binding protein' 'EF-hand protein' 'muscle regulatory protein' 'Trp mutation' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'F104W cTnC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'F104W cTnC' $F104W 'Calcium ion' $CA stop_ _System_molecular_weight 18500 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'muscle contraction regulation' stop_ _Database_query_date . _Details 'F104W cTnC' save_ ######################## # Monomeric polymers # ######################## save_F104W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common F104W _Molecular_mass 18428.521 _Mol_thiol_state 'not present' loop_ _Biological_function 'muscle contratio regulation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGSISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRSMKDDSKGKSEEELSDL FRMWDKNADGYIDLDELKIM LQATGETITEDDIEELMKDG DKNNDGRIDYDEFLEFMKGV E ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ASP 4 ILE 5 TYR 6 LYS 7 ALA 8 ALA 9 VAL 10 GLU 11 GLN 12 LEU 13 THR 14 GLU 15 GLU 16 GLN 17 LYS 18 ASN 19 GLU 20 PHE 21 LYS 22 ALA 23 ALA 24 PHE 25 ASP 26 ILE 27 PHE 28 VAL 29 LEU 30 GLY 31 ALA 32 GLU 33 ASP 34 GLY 35 SER 36 ILE 37 SER 38 THR 39 LYS 40 GLU 41 LEU 42 GLY 43 LYS 44 VAL 45 MET 46 ARG 47 MET 48 LEU 49 GLY 50 GLN 51 ASN 52 PRO 53 THR 54 PRO 55 GLU 56 GLU 57 LEU 58 GLN 59 GLU 60 MET 61 ILE 62 ASP 63 GLU 64 VAL 65 ASP 66 GLU 67 ASP 68 GLY 69 SER 70 GLY 71 THR 72 VAL 73 ASP 74 PHE 75 ASP 76 GLU 77 PHE 78 LEU 79 VAL 80 MET 81 MET 82 VAL 83 ARG 84 SER 85 MET 86 LYS 87 ASP 88 ASP 89 SER 90 LYS 91 GLY 92 LYS 93 SER 94 GLU 95 GLU 96 GLU 97 LEU 98 SER 99 ASP 100 LEU 101 PHE 102 ARG 103 MET 104 TRP 105 ASP 106 LYS 107 ASN 108 ALA 109 ASP 110 GLY 111 TYR 112 ILE 113 ASP 114 LEU 115 ASP 116 GLU 117 LEU 118 LYS 119 ILE 120 MET 121 LEU 122 GLN 123 ALA 124 THR 125 GLY 126 GLU 127 THR 128 ILE 129 THR 130 GLU 131 ASP 132 ASP 133 ILE 134 GLU 135 GLU 136 LEU 137 MET 138 LYS 139 ASP 140 GLY 141 ASP 142 LYS 143 ASN 144 ASN 145 ASP 146 GLY 147 ARG 148 ILE 149 ASP 150 TYR 151 ASP 152 GLU 153 PHE 154 LEU 155 GLU 156 PHE 157 MET 158 LYS 159 GLY 160 VAL 161 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-26 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 BMRB 15388 F153W 100.00 161 98.76 100.00 4.59e-105 BMRB 15400 F153(FTR) 100.00 161 98.76 99.38 7.18e-105 BMRB 15427 F104(FTR) 100.00 161 100.00 100.00 1.86e-107 BMRB 16190 cNTnC 55.28 89 100.00 100.00 1.30e-53 BMRB 17103 cNTnC 55.28 89 97.75 97.75 1.05e-52 BMRB 19789 cNTnC 55.28 89 97.75 97.75 1.05e-52 BMRB 25034 cChimera 55.28 141 98.88 98.88 1.53e-53 BMRB 25035 cChimeraX 55.28 141 98.88 98.88 1.43e-53 BMRB 25120 cTnC 100.00 161 99.38 100.00 4.83e-106 BMRB 25495 cNTnC 55.28 89 97.75 97.75 1.05e-52 BMRB 25797 entity_1 55.28 89 98.88 98.88 1.29e-52 PDB 1AJ4 "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" 98.76 161 98.11 100.00 8.57e-104 PDB 1AP4 "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" 55.28 89 97.75 97.75 1.05e-52 PDB 1DTL "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" 100.00 161 98.76 100.00 1.77e-105 PDB 1J1D "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 100.00 161 98.76 100.00 1.77e-105 PDB 1J1E "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 100.00 161 98.76 100.00 1.77e-105 PDB 1LXF "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" 55.28 89 97.75 97.75 1.05e-52 PDB 1MXL "Structure Of Cardiac Troponin C-troponin I Complex" 55.28 89 97.75 97.75 1.05e-52 PDB 1SPY "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" 55.28 89 97.75 97.75 1.05e-52 PDB 1WRK "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Orthrombic Crystal Form" 54.66 88 100.00 100.00 7.03e-53 PDB 1WRL "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Monoclinic Crystal Form" 54.66 88 100.00 100.00 7.03e-53 PDB 2CTN "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" 54.04 89 100.00 100.00 2.17e-52 PDB 2JT0 "Solution Structure Of F104w Cardiac Troponin C" 100.00 161 100.00 100.00 1.86e-107 PDB 2JT3 "Solution Structure Of F153w Cardiac Troponin C" 100.00 161 98.76 100.00 4.59e-105 PDB 2JT8 "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" 100.00 161 98.76 99.38 7.18e-105 PDB 2JTZ "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" 100.00 161 99.38 99.38 1.39e-105 PDB 2KFX "Structure Of The N-Terminal Domain Of Human Cardiac Troponin C Bound To Calcium Ion And To The Inhibitor W7" 55.28 89 100.00 100.00 1.30e-53 PDB 2KRD "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" 55.28 89 97.75 97.75 1.05e-52 PDB 2L1R "The Structure Of The Calcium-Sensitizer, Dfbp-O, In Complex With The N-Domain Of Troponin C And The Switch Region Of Troponin I" 55.28 89 97.75 97.75 1.05e-52 PDB 2MKP "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" 55.28 89 97.75 97.75 1.05e-52 PDB 2MZP "Structure And Dynamics Of The Acidosis-resistant A162h Mutant Of The Switch Region Of Troponin I Bound To The Regulatory Domain" 55.28 89 97.75 97.75 1.05e-52 PDB 3SD6 "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.4 Resolution." 55.28 89 97.75 97.75 1.05e-52 PDB 3SWB "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.7 A Resolution" 55.28 89 97.75 97.75 1.05e-52 PDB 4GJE "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" 55.28 89 97.75 97.75 1.05e-52 DBJ BAG36483 "unnamed protein product [Homo sapiens]" 100.00 161 98.14 98.76 6.10e-105 EMBL CAA30736 "unnamed protein product [Homo sapiens]" 100.00 161 98.14 98.76 6.10e-105 EMBL CAG46663 "TNNC1 [Homo sapiens]" 100.00 161 98.14 98.76 6.10e-105 EMBL CAG46683 "TNNC1 [Homo sapiens]" 100.00 161 98.14 98.76 6.10e-105 GB AAA36772 "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" 100.00 161 98.14 98.76 6.10e-105 GB AAA37492 "slow/cardiac troponin C, partial [Mus musculus]" 100.00 161 97.52 98.76 2.29e-104 GB AAA37493 "slow/cardiac troponin C [Mus musculus]" 100.00 161 97.52 98.76 2.29e-104 GB AAB91994 "cardiac ventricular troponin C [Homo sapiens]" 100.00 160 97.52 98.14 1.53e-102 GB AAH30244 "Troponin C type 1 (slow) [Homo sapiens]" 100.00 161 98.14 98.76 6.10e-105 PIR TPHUCC "troponin C, cardiac and slow skeletal muscle - human" 100.00 161 98.14 98.76 6.10e-105 PRF 1510257A "troponin C" 100.00 161 97.52 98.76 2.66e-104 PRF 750650A "troponin c,cardiac" 100.00 161 97.52 98.76 2.66e-104 REF NP_001029277 "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" 100.00 161 97.52 98.76 2.29e-104 REF NP_001029523 "troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 97.52 98.76 2.66e-104 REF NP_001123715 "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" 100.00 161 97.52 98.76 2.66e-104 REF NP_001272501 "troponin C, slow skeletal and cardiac muscles [Capra hircus]" 100.00 161 97.52 98.76 2.66e-104 REF NP_003271 "troponin C, slow skeletal and cardiac muscles [Homo sapiens]" 100.00 161 98.14 98.76 6.10e-105 SP P02591 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 98.14 98.76 6.10e-105 SP P19123 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.52 98.76 2.29e-104 SP P63315 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.52 98.76 2.66e-104 SP P63316 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 98.14 98.76 6.10e-105 SP P63317 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.52 98.76 2.66e-104 TPG DAA16908 "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 97.52 98.76 2.66e-104 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 18:50:00 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $F104W . 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $F104W 'recombinant technology' . Escherichia coli BL21 BL21(DE3)pLysS pET-21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F104W 1.0 mM '[U-100% 13C; U-100% 15N]' Calcium 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # 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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 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' 0.1 0.01 M pH 6.7 0.2 pH pressure 1 . atm temperature 303 0.5 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'F104W cTnC' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 ASP H H 8.550 0.03 1 2 3 3 ASP HA H 4.461 0.03 1 3 3 3 ASP HB2 H 2.653 0.03 2 4 3 3 ASP HB3 H 2.697 0.03 2 5 3 3 ASP CA C 56.250 0.5 1 6 3 3 ASP CB C 41.220 0.5 1 7 3 3 ASP N N 122.990 0.4 1 8 4 4 ILE H H 8.270 0.03 1 9 4 4 ILE HA H 3.918 0.03 1 10 4 4 ILE HB H 1.651 0.03 1 11 4 4 ILE HD1 H 0.690 0.03 1 12 4 4 ILE HG12 H 0.948 0.03 1 13 4 4 ILE HG13 H 0.948 0.03 1 14 4 4 ILE HG2 H 0.568 0.03 1 15 4 4 ILE CA C 63.700 0.5 1 16 4 4 ILE CB C 37.700 0.5 1 17 4 4 ILE CD1 C 13.340 0.5 1 18 4 4 ILE CG1 C 27.090 0.5 1 19 4 4 ILE CG2 C 17.090 0.5 1 20 4 4 ILE N N 119.330 0.4 1 21 5 5 TYR H H 7.610 0.03 1 22 5 5 TYR HA H 4.484 0.03 1 23 5 5 TYR HB2 H 2.885 0.03 2 24 5 5 TYR HB3 H 3.109 0.03 2 25 5 5 TYR HD1 H 7.078 0.03 3 26 5 5 TYR HE1 H 6.809 0.03 3 27 5 5 TYR CA C 59.590 0.5 1 28 5 5 TYR CB C 37.860 0.5 1 29 5 5 TYR CD1 C 132.610 0.5 3 30 5 5 TYR CE1 C 118.550 0.5 3 31 5 5 TYR N N 120.760 0.4 1 32 6 6 LYS H H 7.860 0.03 1 33 6 6 LYS HA H 3.994 0.03 1 34 6 6 LYS HB2 H 1.857 0.03 2 35 6 6 LYS HB3 H 1.857 0.03 2 36 6 6 LYS HD2 H 1.704 0.03 2 37 6 6 LYS HD3 H 1.704 0.03 2 38 6 6 LYS HE2 H 2.996 0.03 2 39 6 6 LYS HE3 H 2.996 0.03 2 40 6 6 LYS HG2 H 1.395 0.03 2 41 6 6 LYS HG3 H 1.505 0.03 2 42 6 6 LYS CA C 59.570 0.5 1 43 6 6 LYS CB C 32.520 0.5 1 44 6 6 LYS CD C 29.340 0.5 1 45 6 6 LYS CE C 42.000 0.5 1 46 6 6 LYS CG C 25.210 0.5 1 47 6 6 LYS N N 120.700 0.4 1 48 7 7 ALA H H 7.930 0.03 1 49 7 7 ALA HA H 4.162 0.03 1 50 7 7 ALA HB H 1.405 0.03 1 51 7 7 ALA CA C 54.500 0.5 1 52 7 7 ALA CB C 18.000 0.5 1 53 7 7 ALA N N 120.270 0.4 1 54 8 8 ALA H H 7.520 0.03 1 55 8 8 ALA HA H 4.190 0.03 1 56 8 8 ALA HB H 1.559 0.03 1 57 8 8 ALA CA C 54.580 0.5 1 58 8 8 ALA CB C 18.440 0.5 1 59 8 8 ALA N N 119.950 0.4 1 60 9 9 VAL H H 8.110 0.03 1 61 9 9 VAL HA H 3.595 0.03 1 62 9 9 VAL HB H 2.207 0.03 1 63 9 9 VAL HG1 H 0.998 0.03 2 64 9 9 VAL HG2 H 0.938 0.03 2 65 9 9 VAL CA C 66.140 0.5 1 66 9 9 VAL CB C 31.870 0.5 1 67 9 9 VAL CG1 C 23.350 0.5 2 68 9 9 VAL CG2 C 22.010 0.5 2 69 9 9 VAL N N 119.080 0.4 1 70 10 10 GLU H H 7.810 0.03 1 71 10 10 GLU HA H 4.035 0.03 1 72 10 10 GLU HB2 H 2.130 0.03 2 73 10 10 GLU HB3 H 2.130 0.03 2 74 10 10 GLU HG2 H 2.339 0.03 2 75 10 10 GLU HG3 H 2.415 0.03 2 76 10 10 GLU CA C 58.220 0.5 1 77 10 10 GLU CB C 29.360 0.5 1 78 10 10 GLU CG C 36.490 0.5 1 79 10 10 GLU N N 118.660 0.4 1 80 11 11 GLN H H 7.370 0.03 1 81 11 11 GLN HA H 4.275 0.03 1 82 11 11 GLN HB2 H 2.322 0.03 2 83 11 11 GLN HB3 H 2.053 0.03 2 84 11 11 GLN HG2 H 2.492 0.03 2 85 11 11 GLN HG3 H 2.492 0.03 2 86 11 11 GLN CA C 55.610 0.5 1 87 11 11 GLN CB C 29.410 0.5 1 88 11 11 GLN CG C 34.180 0.5 1 89 11 11 GLN N N 114.850 0.4 1 90 12 12 LEU H H 7.340 0.03 1 91 12 12 LEU HA H 4.497 0.03 1 92 12 12 LEU HB2 H 1.919 0.03 2 93 12 12 LEU HB3 H 1.365 0.03 2 94 12 12 LEU HD1 H 0.976 0.03 2 95 12 12 LEU HD2 H 0.898 0.03 2 96 12 12 LEU HG H 2.115 0.03 1 97 12 12 LEU CA C 55.100 0.5 1 98 12 12 LEU CB C 43.130 0.5 1 99 12 12 LEU CD1 C 27.400 0.5 2 100 12 12 LEU CD2 C 23.080 0.5 2 101 12 12 LEU CG C 26.470 0.5 1 102 12 12 LEU N N 120.720 0.4 1 103 13 13 THR H H 8.900 0.03 1 104 13 13 THR HA H 4.419 0.03 1 105 13 13 THR HB H 4.813 0.03 1 106 13 13 THR HG2 H 1.391 0.03 1 107 13 13 THR CA C 60.690 0.5 1 108 13 13 THR CB C 71.060 0.5 1 109 13 13 THR CG2 C 21.930 0.5 1 110 13 13 THR N N 113.850 0.4 1 111 14 14 GLU H H 8.900 0.03 1 112 14 14 GLU HA H 3.964 0.03 1 113 14 14 GLU HB2 H 2.078 0.03 2 114 14 14 GLU HB3 H 2.078 0.03 2 115 14 14 GLU HG2 H 2.360 0.03 2 116 14 14 GLU HG3 H 2.360 0.03 2 117 14 14 GLU CA C 59.700 0.5 1 118 14 14 GLU CB C 29.300 0.5 1 119 14 14 GLU CG C 36.510 0.5 1 120 14 14 GLU N N 121.500 0.4 1 121 15 15 GLU H H 8.500 0.03 1 122 15 15 GLU HA H 4.028 0.03 1 123 15 15 GLU HB2 H 2.052 0.03 2 124 15 15 GLU HB3 H 1.934 0.03 2 125 15 15 GLU HG2 H 2.461 0.03 2 126 15 15 GLU HG3 H 2.273 0.03 2 127 15 15 GLU CA C 60.100 0.5 1 128 15 15 GLU CB C 29.200 0.5 1 129 15 15 GLU CG C 36.610 0.5 1 130 15 15 GLU N N 117.700 0.4 1 131 16 16 GLN H H 7.800 0.03 1 132 16 16 GLN HA H 3.791 0.03 1 133 16 16 GLN HB2 H 1.483 0.03 2 134 16 16 GLN HB3 H 1.483 0.03 2 135 16 16 GLN HG2 H 2.207 0.03 2 136 16 16 GLN HG3 H 2.286 0.03 2 137 16 16 GLN CA C 58.900 0.5 1 138 16 16 GLN CB C 29.600 0.5 1 139 16 16 GLN CG C 34.920 0.5 1 140 16 16 GLN N N 119.400 0.4 1 141 17 17 LYS H H 8.360 0.03 1 142 17 17 LYS HA H 3.847 0.03 1 143 17 17 LYS HB2 H 1.974 0.03 2 144 17 17 LYS HB3 H 1.974 0.03 2 145 17 17 LYS HD2 H 1.691 0.03 2 146 17 17 LYS HD3 H 1.760 0.03 2 147 17 17 LYS HE2 H 2.859 0.03 2 148 17 17 LYS HE3 H 2.859 0.03 2 149 17 17 LYS HG2 H 1.419 0.03 2 150 17 17 LYS HG3 H 1.419 0.03 2 151 17 17 LYS CA C 61.590 0.5 1 152 17 17 LYS CB C 32.020 0.5 1 153 17 17 LYS CD C 29.400 0.5 1 154 17 17 LYS CE C 42.050 0.5 1 155 17 17 LYS CG C 27.280 0.5 1 156 17 17 LYS N N 117.970 0.4 1 157 18 18 ASN H H 8.490 0.03 1 158 18 18 ASN HA H 4.527 0.03 1 159 18 18 ASN HB2 H 2.802 0.03 2 160 18 18 ASN HB3 H 2.956 0.03 2 161 18 18 ASN CA C 55.890 0.5 1 162 18 18 ASN CB C 37.790 0.5 1 163 18 18 ASN N N 117.440 0.4 1 164 19 19 GLU H H 8.010 0.03 1 165 19 19 GLU HA H 4.171 0.03 1 166 19 19 GLU HB2 H 2.007 0.03 2 167 19 19 GLU HB3 H 2.089 0.03 2 168 19 19 GLU HG2 H 2.415 0.03 2 169 19 19 GLU HG3 H 2.224 0.03 2 170 19 19 GLU CA C 59.460 0.5 1 171 19 19 GLU CB C 29.160 0.5 1 172 19 19 GLU CG C 36.020 0.5 1 173 19 19 GLU N N 123.290 0.4 1 174 20 20 PHE H H 8.490 0.03 1 175 20 20 PHE HA H 5.028 0.03 1 176 20 20 PHE HB2 H 3.503 0.03 2 177 20 20 PHE HB3 H 3.549 0.03 2 178 20 20 PHE HD1 H 7.167 0.03 3 179 20 20 PHE HE1 H 7.284 0.03 3 180 20 20 PHE CA C 58.270 0.5 1 181 20 20 PHE CB C 37.390 0.5 1 182 20 20 PHE CD1 C 130.270 0.5 3 183 20 20 PHE CE1 C 130.270 0.5 3 184 20 20 PHE N N 119.350 0.4 1 185 21 21 LYS H H 8.900 0.03 1 186 21 21 LYS HA H 3.945 0.03 1 187 21 21 LYS HB2 H 1.775 0.03 2 188 21 21 LYS HB3 H 1.980 0.03 2 189 21 21 LYS HD2 H 0.651 0.03 2 190 21 21 LYS HD3 H 1.372 0.03 2 191 21 21 LYS HE2 H 2.688 0.03 2 192 21 21 LYS HE3 H 2.688 0.03 2 193 21 21 LYS HG2 H 1.242 0.03 2 194 21 21 LYS HG3 H 1.020 0.03 2 195 21 21 LYS CA C 58.860 0.5 1 196 21 21 LYS CB C 32.250 0.5 1 197 21 21 LYS CD C 27.610 0.5 1 198 21 21 LYS CE C 42.090 0.5 1 199 21 21 LYS CG C 24.390 0.5 1 200 21 21 LYS N N 121.830 0.4 1 201 22 22 ALA H H 7.870 0.03 1 202 22 22 ALA HA H 4.160 0.03 1 203 22 22 ALA HB H 1.520 0.03 1 204 22 22 ALA CA C 54.710 0.5 1 205 22 22 ALA CB C 17.910 0.5 1 206 22 22 ALA N N 120.120 0.4 1 207 23 23 ALA H H 7.460 0.03 1 208 23 23 ALA HA H 4.251 0.03 1 209 23 23 ALA HB H 1.773 0.03 1 210 23 23 ALA CA C 54.700 0.5 1 211 23 23 ALA CB C 18.710 0.5 1 212 23 23 ALA N N 118.960 0.4 1 213 24 24 PHE H H 8.370 0.03 1 214 24 24 PHE HA H 3.609 0.03 1 215 24 24 PHE HB2 H 2.770 0.03 2 216 24 24 PHE HB3 H 3.181 0.03 2 217 24 24 PHE HD1 H 6.595 0.03 3 218 24 24 PHE HE1 H 7.159 0.03 3 219 24 24 PHE HZ H 7.542 0.03 1 220 24 24 PHE CA C 62.200 0.5 1 221 24 24 PHE CB C 40.360 0.5 1 222 24 24 PHE CD1 C 132.050 0.5 3 223 24 24 PHE CE1 C 131.505 0.5 3 224 24 24 PHE CZ C 130.211 0.5 1 225 24 24 PHE N N 119.340 0.4 1 226 25 25 ASP H H 8.730 0.03 1 227 25 25 ASP HA H 4.349 0.03 1 228 25 25 ASP HB2 H 2.687 0.03 2 229 25 25 ASP HB3 H 2.509 0.03 2 230 25 25 ASP CA C 56.690 0.5 1 231 25 25 ASP CB C 40.240 0.5 1 232 25 25 ASP N N 115.790 0.4 1 233 26 26 ILE H H 7.240 0.03 1 234 26 26 ILE HA H 3.662 0.03 1 235 26 26 ILE HB H 1.786 0.03 1 236 26 26 ILE HD1 H 0.809 0.03 1 237 26 26 ILE HG12 H 1.158 0.03 1 238 26 26 ILE HG13 H 1.610 0.03 1 239 26 26 ILE HG2 H 0.424 0.03 1 240 26 26 ILE CA C 63.890 0.5 1 241 26 26 ILE CB C 37.490 0.5 1 242 26 26 ILE CD1 C 12.870 0.5 1 243 26 26 ILE CG1 C 28.660 0.5 1 244 26 26 ILE CG2 C 16.850 0.5 1 245 26 26 ILE N N 119.090 0.4 1 246 27 27 PHE H H 7.530 0.03 1 247 27 27 PHE HA H 4.360 0.03 1 248 27 27 PHE HB2 H 3.094 0.03 2 249 27 27 PHE HB3 H 2.625 0.03 2 250 27 27 PHE HD1 H 6.951 0.03 3 251 27 27 PHE HE1 H 6.990 0.03 3 252 27 27 PHE CA C 59.440 0.5 1 253 27 27 PHE CB C 39.480 0.5 1 254 27 27 PHE CD1 C 131.660 0.5 3 255 27 27 PHE CE1 C 131.678 0.5 3 256 27 27 PHE N N 117.810 0.4 1 257 28 28 VAL H H 7.500 0.03 1 258 28 28 VAL HA H 3.925 0.03 1 259 28 28 VAL HB H 1.927 0.03 1 260 28 28 VAL HG1 H 0.518 0.03 2 261 28 28 VAL HG2 H 0.678 0.03 2 262 28 28 VAL CA C 62.540 0.5 1 263 28 28 VAL CB C 32.010 0.5 1 264 28 28 VAL CG1 C 21.540 0.5 2 265 28 28 VAL CG2 C 21.160 0.5 2 266 28 28 VAL N N 115.280 0.4 1 267 29 29 LEU H H 7.660 0.03 1 268 29 29 LEU HA H 4.100 0.03 1 269 29 29 LEU HB2 H 1.757 0.03 2 270 29 29 LEU HB3 H 1.596 0.03 2 271 29 29 LEU HD1 H 0.907 0.03 2 272 29 29 LEU HD2 H 0.856 0.03 2 273 29 29 LEU CA C 56.340 0.5 1 274 29 29 LEU CB C 41.000 0.5 1 275 29 29 LEU CD1 C 24.950 0.5 2 276 29 29 LEU CD2 C 23.640 0.5 2 277 29 29 LEU CG C 26.810 0.5 1 278 29 29 LEU N N 122.780 0.4 1 279 30 30 GLY H H 8.360 0.03 1 280 30 30 GLY HA2 H 3.964 0.03 2 281 30 30 GLY HA3 H 3.873 0.03 2 282 30 30 GLY CA C 45.400 0.5 1 283 30 30 GLY N N 108.420 0.4 1 284 31 31 ALA H H 7.780 0.03 1 285 31 31 ALA HA H 4.372 0.03 1 286 31 31 ALA HB H 1.480 0.03 1 287 31 31 ALA CA C 52.380 0.5 1 288 31 31 ALA CB C 19.510 0.5 1 289 31 31 ALA N N 123.850 0.4 1 290 32 32 GLU H H 8.810 0.03 1 291 32 32 GLU HA H 4.387 0.03 1 292 32 32 GLU HB2 H 2.032 0.03 2 293 32 32 GLU HB3 H 2.032 0.03 2 294 32 32 GLU HG2 H 2.260 0.03 2 295 32 32 GLU HG3 H 2.260 0.03 2 296 32 32 GLU CA C 58.320 0.5 1 297 32 32 GLU CB C 29.760 0.5 1 298 32 32 GLU CG C 36.050 0.5 1 299 32 32 GLU N N 123.210 0.4 1 300 33 33 ASP H H 8.240 0.03 1 301 33 33 ASP HA H 4.676 0.03 1 302 33 33 ASP HB2 H 2.684 0.03 2 303 33 33 ASP HB3 H 2.873 0.03 2 304 33 33 ASP CA C 53.540 0.5 1 305 33 33 ASP CB C 40.780 0.5 1 306 33 33 ASP N N 117.330 0.4 1 307 34 34 GLY H H 7.940 0.03 1 308 34 34 GLY HA2 H 3.969 0.03 2 309 34 34 GLY HA3 H 3.969 0.03 2 310 34 34 GLY CA C 46.380 0.5 1 311 34 34 GLY N N 106.760 0.4 1 312 35 35 SER H H 7.740 0.03 1 313 35 35 SER HA H 5.023 0.03 1 314 35 35 SER HB2 H 3.550 0.03 2 315 35 35 SER HB3 H 3.721 0.03 2 316 35 35 SER CA C 57.390 0.5 1 317 35 35 SER CB C 65.760 0.5 1 318 35 35 SER N N 113.290 0.4 1 319 36 36 ILE H H 8.490 0.03 1 320 36 36 ILE HA H 4.345 0.03 1 321 36 36 ILE HB H 1.669 0.03 1 322 36 36 ILE HD1 H 0.479 0.03 1 323 36 36 ILE HG12 H 1.228 0.03 1 324 36 36 ILE HG13 H 1.279 0.03 1 325 36 36 ILE HG2 H 0.541 0.03 1 326 36 36 ILE CA C 61.560 0.5 1 327 36 36 ILE CB C 32.010 0.5 1 328 36 36 ILE CD1 C 14.540 0.5 1 329 36 36 ILE CG1 C 26.690 0.5 1 330 36 36 ILE CG2 C 17.080 0.5 1 331 36 36 ILE N N 117.380 0.4 1 332 37 37 SER H H 8.910 0.03 1 333 37 37 SER HA H 4.697 0.03 1 334 37 37 SER HB2 H 4.232 0.03 2 335 37 37 SER HB3 H 3.867 0.03 2 336 37 37 SER CA C 57.860 0.5 1 337 37 37 SER CB C 64.300 0.5 1 338 37 37 SER N N 120.670 0.4 1 339 38 38 THR H H 8.500 0.03 1 340 38 38 THR HA H 3.766 0.03 1 341 38 38 THR HB H 3.759 0.03 1 342 38 38 THR HG2 H 1.118 0.03 1 343 38 38 THR CA C 65.700 0.5 1 344 38 38 THR CB C 67.700 0.5 1 345 38 38 THR CG2 C 22.850 0.5 1 346 38 38 THR N N 116.500 0.4 1 347 39 39 LYS H H 8.000 0.03 1 348 39 39 LYS HA H 4.239 0.03 1 349 39 39 LYS HB2 H 1.842 0.03 2 350 39 39 LYS HB3 H 1.842 0.03 2 351 39 39 LYS HD2 H 1.698 0.03 2 352 39 39 LYS HD3 H 1.698 0.03 2 353 39 39 LYS HE2 H 3.016 0.03 2 354 39 39 LYS HE3 H 3.016 0.03 2 355 39 39 LYS HG2 H 1.496 0.03 2 356 39 39 LYS HG3 H 1.496 0.03 2 357 39 39 LYS CA C 58.400 0.5 1 358 39 39 LYS CB C 32.300 0.5 1 359 39 39 LYS CD C 28.960 0.5 1 360 39 39 LYS CE C 42.060 0.5 1 361 39 39 LYS CG C 24.920 0.5 1 362 39 39 LYS N N 120.300 0.4 1 363 40 40 GLU H H 7.600 0.03 1 364 40 40 GLU HA H 4.362 0.03 1 365 40 40 GLU HB2 H 1.914 0.03 2 366 40 40 GLU HB3 H 1.783 0.03 2 367 40 40 GLU HG2 H 2.240 0.03 2 368 40 40 GLU CA C 56.600 0.5 1 369 40 40 GLU CB C 30.000 0.5 1 370 40 40 GLU CG C 36.410 0.5 1 371 40 40 GLU N N 117.300 0.4 1 372 41 41 LEU H H 7.600 0.03 1 373 41 41 LEU HA H 3.841 0.03 1 374 41 41 LEU HB2 H 1.591 0.03 2 375 41 41 LEU HB3 H 1.591 0.03 2 376 41 41 LEU HD1 H 0.904 0.03 2 377 41 41 LEU HD2 H 0.855 0.03 2 378 41 41 LEU HG H 1.624 0.03 1 379 41 41 LEU CA C 57.500 0.5 1 380 41 41 LEU CB C 42.200 0.5 1 381 41 41 LEU CD1 C 24.950 0.5 2 382 41 41 LEU CD2 C 24.410 0.5 2 383 41 41 LEU CG C 27.130 0.5 1 384 41 41 LEU N N 119.400 0.4 1 385 42 42 GLY H H 8.630 0.03 1 386 42 42 GLY HA2 H 3.522 0.03 2 387 42 42 GLY HA3 H 3.851 0.03 2 388 42 42 GLY CA C 47.780 0.5 1 389 42 42 GLY N N 106.570 0.4 1 390 43 43 LYS H H 7.340 0.03 1 391 43 43 LYS HA H 3.985 0.03 1 392 43 43 LYS HB2 H 1.857 0.03 2 393 43 43 LYS HB3 H 1.857 0.03 2 394 43 43 LYS HD2 H 1.704 0.03 2 395 43 43 LYS HD3 H 1.704 0.03 2 396 43 43 LYS HE2 H 2.996 0.03 2 397 43 43 LYS HE3 H 2.996 0.03 2 398 43 43 LYS HG2 H 1.505 0.03 2 399 43 43 LYS HG3 H 1.395 0.03 2 400 43 43 LYS CA C 59.490 0.5 1 401 43 43 LYS CB C 32.430 0.5 1 402 43 43 LYS CD C 29.390 0.5 1 403 43 43 LYS CE C 42.200 0.5 1 404 43 43 LYS CG C 25.360 0.5 1 405 43 43 LYS N N 121.090 0.4 1 406 44 44 VAL H H 7.470 0.03 1 407 44 44 VAL HA H 3.492 0.03 1 408 44 44 VAL HB H 1.957 0.03 1 409 44 44 VAL HG1 H 0.716 0.03 2 410 44 44 VAL HG2 H 0.635 0.03 2 411 44 44 VAL CA C 65.790 0.5 1 412 44 44 VAL CB C 31.440 0.5 1 413 44 44 VAL CG1 C 21.740 0.5 2 414 44 44 VAL CG2 C 22.370 0.5 2 415 44 44 VAL N N 119.970 0.4 1 416 45 45 MET H H 8.210 0.03 1 417 45 45 MET HA H 4.095 0.03 1 418 45 45 MET HB2 H 1.878 0.03 2 419 45 45 MET HB3 H 2.003 0.03 2 420 45 45 MET HE H 1.823 0.03 1 421 45 45 MET HG2 H 2.533 0.03 2 422 45 45 MET HG3 H 2.849 0.03 2 423 45 45 MET CA C 58.660 0.5 1 424 45 45 MET CB C 31.260 0.5 1 425 45 45 MET CE C 17.610 0.5 1 426 45 45 MET CG C 33.260 0.5 1 427 45 45 MET N N 116.150 0.4 1 428 46 46 ARG H H 7.910 0.03 1 429 46 46 ARG HA H 4.595 0.03 1 430 46 46 ARG HB2 H 1.931 0.03 2 431 46 46 ARG HB3 H 1.931 0.03 2 432 46 46 ARG HD2 H 3.198 0.03 2 433 46 46 ARG HD3 H 3.267 0.03 2 434 46 46 ARG HG2 H 1.725 0.03 2 435 46 46 ARG HG3 H 1.911 0.03 2 436 46 46 ARG CA C 59.110 0.5 1 437 46 46 ARG CB C 29.990 0.5 1 438 46 46 ARG CD C 43.320 0.5 1 439 46 46 ARG CG C 28.250 0.5 1 440 46 46 ARG N N 118.980 0.4 1 441 47 47 MET H H 7.980 0.03 1 442 47 47 MET HA H 4.290 0.03 1 443 47 47 MET HB2 H 2.471 0.03 2 444 47 47 MET HB3 H 2.471 0.03 2 445 47 47 MET HE H 2.220 0.03 1 446 47 47 MET HG2 H 2.747 0.03 2 447 47 47 MET HG3 H 2.892 0.03 2 448 47 47 MET CA C 58.960 0.5 1 449 47 47 MET CB C 32.500 0.5 1 450 47 47 MET CE C 17.310 0.5 1 451 47 47 MET CG C 32.510 0.5 1 452 47 47 MET N N 121.860 0.4 1 453 48 48 LEU H H 7.530 0.03 1 454 48 48 LEU HA H 4.541 0.03 1 455 48 48 LEU HB2 H 1.863 0.03 2 456 48 48 LEU HB3 H 1.922 0.03 2 457 48 48 LEU HD1 H 1.109 0.03 2 458 48 48 LEU HD2 H 1.031 0.03 2 459 48 48 LEU HG H 1.969 0.03 1 460 48 48 LEU CA C 54.490 0.5 1 461 48 48 LEU CB C 42.080 0.5 1 462 48 48 LEU CD1 C 22.670 0.5 2 463 48 48 LEU CD2 C 26.690 0.5 2 464 48 48 LEU CG C 26.600 0.5 1 465 48 48 LEU N N 117.910 0.4 1 466 49 49 GLY H H 7.840 0.03 1 467 49 49 GLY HA2 H 3.822 0.03 2 468 49 49 GLY HA3 H 4.263 0.03 2 469 49 49 GLY CA C 45.560 0.5 1 470 49 49 GLY N N 107.180 0.4 1 471 50 50 GLN H H 8.140 0.03 1 472 50 50 GLN HA H 4.508 0.03 1 473 50 50 GLN HB2 H 1.607 0.03 2 474 50 50 GLN HB3 H 1.642 0.03 2 475 50 50 GLN HG2 H 2.171 0.03 2 476 50 50 GLN HG3 H 2.171 0.03 2 477 50 50 GLN CA C 54.030 0.5 1 478 50 50 GLN CB C 30.900 0.5 1 479 50 50 GLN CG C 33.470 0.5 1 480 50 50 GLN N N 118.800 0.4 1 481 51 51 ASN H H 8.680 0.03 1 482 51 51 ASN HA H 5.125 0.03 1 483 51 51 ASN HB2 H 2.501 0.03 2 484 51 51 ASN HB3 H 2.747 0.03 2 485 51 51 ASN CA C 51.250 0.5 1 486 51 51 ASN CB C 39.490 0.5 1 487 51 51 ASN N N 116.900 0.4 1 488 52 52 PRO HA H 4.741 0.03 1 489 52 52 PRO HB2 H 1.934 0.03 2 490 52 52 PRO HB3 H 2.219 0.03 2 491 52 52 PRO HD2 H 3.589 0.03 2 492 52 52 PRO HD3 H 3.321 0.03 2 493 52 52 PRO HG2 H 1.876 0.03 2 494 52 52 PRO HG3 H 1.876 0.03 2 495 52 52 PRO CA C 62.440 0.5 1 496 52 52 PRO CB C 31.620 0.5 1 497 52 52 PRO CD C 49.770 0.5 1 498 52 52 PRO CG C 27.320 0.5 1 499 53 53 THR H H 8.777 0.03 1 500 53 53 THR HA H 4.610 0.03 1 501 53 53 THR HB H 4.412 0.03 1 502 53 53 THR HG2 H 1.394 0.03 1 503 53 53 THR CA C 60.414 0.5 1 504 53 53 THR CB C 68.015 0.5 1 505 53 53 THR CG2 C 22.160 0.5 1 506 53 53 THR N N 114.390 0.4 1 507 54 54 PRO HA H 4.171 0.03 1 508 54 54 PRO HB2 H 2.012 0.03 2 509 54 54 PRO HB3 H 2.397 0.03 2 510 54 54 PRO HD2 H 3.915 0.03 2 511 54 54 PRO HD3 H 3.915 0.03 2 512 54 54 PRO HG2 H 1.906 0.03 2 513 54 54 PRO HG3 H 2.239 0.03 2 514 54 54 PRO CA C 66.110 0.5 1 515 54 54 PRO CB C 31.780 0.5 1 516 54 54 PRO CD C 50.080 0.5 1 517 54 54 PRO CG C 28.280 0.5 1 518 55 55 GLU H H 8.790 0.03 1 519 55 55 GLU HA H 4.024 0.03 1 520 55 55 GLU HB2 H 1.935 0.03 2 521 55 55 GLU HB3 H 2.047 0.03 2 522 55 55 GLU HG2 H 2.289 0.03 2 523 55 55 GLU HG3 H 2.289 0.03 2 524 55 55 GLU CA C 60.450 0.5 1 525 55 55 GLU CB C 28.800 0.5 1 526 55 55 GLU CG C 37.000 0.5 1 527 55 55 GLU N N 117.480 0.4 1 528 56 56 GLU H H 7.760 0.03 1 529 56 56 GLU HA H 4.009 0.03 1 530 56 56 GLU HB2 H 2.052 0.03 2 531 56 56 GLU HB3 H 1.934 0.03 2 532 56 56 GLU HG2 H 2.316 0.03 2 533 56 56 GLU HG3 H 2.316 0.03 2 534 56 56 GLU CA C 58.760 0.5 1 535 56 56 GLU CB C 30.070 0.5 1 536 56 56 GLU CG C 36.890 0.5 1 537 56 56 GLU N N 121.590 0.4 1 538 57 57 LEU H H 8.440 0.03 1 539 57 57 LEU HA H 4.027 0.03 1 540 57 57 LEU HB2 H 1.690 0.03 2 541 57 57 LEU HB3 H 1.690 0.03 2 542 57 57 LEU HD1 H 0.810 0.03 2 543 57 57 LEU HG H 1.571 0.03 1 544 57 57 LEU CA C 58.000 0.5 1 545 57 57 LEU CB C 41.990 0.5 1 546 57 57 LEU CD1 C 24.600 0.5 2 547 57 57 LEU CG C 23.000 0.5 1 548 57 57 LEU N N 120.800 0.4 1 549 58 58 GLN H H 7.880 0.03 1 550 58 58 GLN HA H 3.829 0.03 1 551 58 58 GLN HB2 H 2.130 0.03 2 552 58 58 GLN HB3 H 2.130 0.03 2 553 58 58 GLN HG2 H 2.390 0.03 2 554 58 58 GLN HG3 H 2.390 0.03 2 555 58 58 GLN CA C 58.370 0.5 1 556 58 58 GLN CB C 28.370 0.5 1 557 58 58 GLN CG C 33.560 0.5 1 558 58 58 GLN N N 117.440 0.4 1 559 59 59 GLU H H 7.670 0.03 1 560 59 59 GLU HA H 4.073 0.03 1 561 59 59 GLU HB2 H 2.091 0.03 2 562 59 59 GLU HB3 H 2.091 0.03 2 563 59 59 GLU HG2 H 2.226 0.03 2 564 59 59 GLU HG3 H 2.226 0.03 2 565 59 59 GLU CA C 59.200 0.5 1 566 59 59 GLU CB C 29.360 0.5 1 567 59 59 GLU CG C 36.020 0.5 1 568 59 59 GLU N N 118.220 0.4 1 569 60 60 MET H H 7.860 0.03 1 570 60 60 MET HA H 3.993 0.03 1 571 60 60 MET HB2 H 2.069 0.03 2 572 60 60 MET HB3 H 2.227 0.03 2 573 60 60 MET HE H 1.947 0.03 1 574 60 60 MET HG2 H 2.628 0.03 2 575 60 60 MET HG3 H 2.421 0.03 2 576 60 60 MET CA C 59.080 0.5 1 577 60 60 MET CB C 33.310 0.5 1 578 60 60 MET CE C 17.308 0.5 1 579 60 60 MET CG C 32.350 0.5 1 580 60 60 MET N N 117.700 0.4 1 581 61 61 ILE H H 8.240 0.03 1 582 61 61 ILE HA H 3.310 0.03 1 583 61 61 ILE HB H 1.880 0.03 1 584 61 61 ILE HD1 H 0.770 0.03 1 585 61 61 ILE HG12 H 0.770 0.03 1 586 61 61 ILE HG13 H 1.770 0.03 1 587 61 61 ILE HG2 H 0.860 0.03 1 588 61 61 ILE CA C 65.880 0.5 1 589 61 61 ILE CB C 37.870 0.5 1 590 61 61 ILE CD1 C 14.190 0.5 1 591 61 61 ILE CG1 C 30.050 0.5 1 592 61 61 ILE CG2 C 17.270 0.5 1 593 61 61 ILE N N 120.040 0.4 1 594 62 62 ASP H H 8.165 0.03 1 595 62 62 ASP HA H 4.300 0.03 1 596 62 62 ASP HB2 H 2.780 0.03 2 597 62 62 ASP HB3 H 2.650 0.03 2 598 62 62 ASP CA C 57.130 0.5 1 599 62 62 ASP CB C 40.390 0.5 1 600 62 62 ASP N N 118.180 0.4 1 601 63 63 GLU H H 7.520 0.03 1 602 63 63 GLU HA H 4.210 0.03 1 603 63 63 GLU HB2 H 2.010 0.03 2 604 63 63 GLU HB3 H 2.010 0.03 2 605 63 63 GLU HG2 H 2.249 0.03 2 606 63 63 GLU HG3 H 2.411 0.03 2 607 63 63 GLU CA C 57.800 0.5 1 608 63 63 GLU CB C 30.750 0.5 1 609 63 63 GLU CG C 35.900 0.5 1 610 63 63 GLU N N 116.000 0.4 1 611 64 64 VAL H H 8.000 0.03 1 612 64 64 VAL HA H 4.209 0.03 1 613 64 64 VAL HB H 2.239 0.03 1 614 64 64 VAL HG1 H 0.888 0.03 2 615 64 64 VAL HG2 H 0.888 0.03 2 616 64 64 VAL CA C 63.100 0.5 1 617 64 64 VAL CB C 32.300 0.5 1 618 64 64 VAL CG1 C 21.460 0.5 2 619 64 64 VAL CG2 C 21.460 0.5 2 620 64 64 VAL N N 114.000 0.4 1 621 65 65 ASP H H 8.150 0.03 1 622 65 65 ASP HA H 4.976 0.03 1 623 65 65 ASP HB2 H 2.178 0.03 2 624 65 65 ASP HB3 H 2.920 0.03 2 625 65 65 ASP CA C 52.790 0.5 1 626 65 65 ASP CB C 39.130 0.5 1 627 65 65 ASP N N 120.430 0.4 1 628 66 66 GLU H H 8.270 0.03 1 629 66 66 GLU HA H 4.051 0.03 1 630 66 66 GLU HB2 H 2.415 0.03 2 631 66 66 GLU HB3 H 2.415 0.03 2 632 66 66 GLU HG2 H 2.415 0.03 2 633 66 66 GLU HG3 H 2.415 0.03 2 634 66 66 GLU CA C 59.110 0.5 1 635 66 66 GLU CB C 30.410 0.5 1 636 66 66 GLU CG C 36.320 0.5 1 637 66 66 GLU N N 126.630 0.4 1 638 67 67 ASP H H 8.010 0.03 1 639 67 67 ASP HA H 4.647 0.03 1 640 67 67 ASP HB2 H 2.746 0.03 2 641 67 67 ASP HB3 H 3.096 0.03 2 642 67 67 ASP CA C 52.490 0.5 1 643 67 67 ASP CB C 39.800 0.5 1 644 67 67 ASP N N 114.010 0.4 1 645 68 68 GLY H H 7.900 0.03 1 646 68 68 GLY HA2 H 3.840 0.03 2 647 68 68 GLY HA3 H 3.840 0.03 2 648 68 68 GLY CA C 47.020 0.5 1 649 68 68 GLY N N 109.250 0.4 1 650 69 69 SER H H 8.420 0.03 1 651 69 69 SER HA H 4.208 0.03 1 652 69 69 SER HB2 H 3.931 0.03 2 653 69 69 SER HB3 H 3.931 0.03 2 654 69 69 SER CA C 60.070 0.5 1 655 69 69 SER CB C 64.720 0.5 1 656 69 69 SER N N 115.750 0.4 1 657 70 70 GLY H H 10.750 0.03 1 658 70 70 GLY HA2 H 4.210 0.03 2 659 70 70 GLY HA3 H 3.610 0.03 2 660 70 70 GLY CA C 45.780 0.5 1 661 70 70 GLY N N 116.260 0.4 1 662 71 71 THR H H 7.850 0.03 1 663 71 71 THR HA H 5.001 0.03 1 664 71 71 THR HB H 4.012 0.03 1 665 71 71 THR HG2 H 1.082 0.03 1 666 71 71 THR CA C 58.320 0.5 1 667 71 71 THR CB C 72.950 0.5 1 668 71 71 THR CG2 C 22.520 0.5 1 669 71 71 THR N N 110.000 0.4 1 670 72 72 VAL H H 9.680 0.03 1 671 72 72 VAL HA H 5.122 0.03 1 672 72 72 VAL HB H 2.163 0.03 1 673 72 72 VAL HG1 H 1.156 0.03 2 674 72 72 VAL HG2 H 0.861 0.03 2 675 72 72 VAL CA C 60.910 0.5 1 676 72 72 VAL CB C 33.690 0.5 1 677 72 72 VAL CG1 C 21.690 0.5 2 678 72 72 VAL CG2 C 21.850 0.5 2 679 72 72 VAL N N 126.310 0.4 1 680 73 73 ASP H H 8.630 0.03 1 681 73 73 ASP HA H 5.179 0.03 1 682 73 73 ASP HB2 H 2.862 0.03 2 683 73 73 ASP HB3 H 3.257 0.03 2 684 73 73 ASP CA C 52.510 0.5 1 685 73 73 ASP CB C 41.790 0.5 1 686 73 73 ASP N N 127.350 0.4 1 687 74 74 PHE H H 8.840 0.03 1 688 74 74 PHE HA H 3.418 0.03 1 689 74 74 PHE HB2 H 2.510 0.03 2 690 74 74 PHE HB3 H 2.637 0.03 2 691 74 74 PHE CA C 61.410 0.5 1 692 74 74 PHE CB C 38.600 0.5 1 693 74 74 PHE N N 118.600 0.4 1 694 75 75 ASP H H 7.800 0.03 1 695 75 75 ASP HA H 4.489 0.03 1 696 75 75 ASP HB2 H 4.028 0.03 2 697 75 75 ASP HB3 H 4.231 0.03 2 698 75 75 ASP CA C 57.940 0.5 1 699 75 75 ASP CB C 40.320 0.5 1 700 75 75 ASP N N 117.290 0.4 1 701 76 76 GLU H H 8.210 0.03 1 702 76 76 GLU HA H 4.106 0.03 1 703 76 76 GLU HB2 H 2.053 0.03 2 704 76 76 GLU HB3 H 2.142 0.03 2 705 76 76 GLU HG2 H 2.415 0.03 2 706 76 76 GLU HG3 H 2.309 0.03 2 707 76 76 GLU CA C 58.440 0.5 1 708 76 76 GLU CB C 30.030 0.5 1 709 76 76 GLU CG C 36.490 0.5 1 710 76 76 GLU N N 120.390 0.4 1 711 77 77 PHE H H 8.820 0.03 1 712 77 77 PHE HA H 3.917 0.03 1 713 77 77 PHE HB2 H 3.076 0.03 2 714 77 77 PHE HB3 H 3.076 0.03 2 715 77 77 PHE HD1 H 6.625 0.03 3 716 77 77 PHE HE1 H 7.169 0.03 3 717 77 77 PHE CA C 61.070 0.5 1 718 77 77 PHE CB C 39.720 0.5 1 719 77 77 PHE CD1 C 132.110 0.5 3 720 77 77 PHE CE1 C 130.311 0.5 3 721 77 77 PHE N N 121.610 0.4 1 722 78 78 LEU H H 8.080 0.03 1 723 78 78 LEU HA H 3.367 0.03 1 724 78 78 LEU HB2 H 1.065 0.03 2 725 78 78 LEU HB3 H 1.065 0.03 2 726 78 78 LEU HD1 H 0.685 0.03 2 727 78 78 LEU HD2 H 0.641 0.03 2 728 78 78 LEU HG H 1.809 0.03 1 729 78 78 LEU CA C 58.070 0.5 1 730 78 78 LEU CB C 41.530 0.5 1 731 78 78 LEU CD1 C 23.960 0.5 2 732 78 78 LEU CD2 C 25.810 0.5 2 733 78 78 LEU N N 118.580 0.4 1 734 79 79 VAL H H 7.080 0.03 1 735 79 79 VAL HA H 3.247 0.03 1 736 79 79 VAL HB H 2.213 0.03 1 737 79 79 VAL HG1 H 1.008 0.03 2 738 79 79 VAL HG2 H 0.638 0.03 2 739 79 79 VAL CA C 66.570 0.5 1 740 79 79 VAL CB C 30.910 0.5 1 741 79 79 VAL CG1 C 23.380 0.5 2 742 79 79 VAL CG2 C 21.780 0.5 2 743 79 79 VAL N N 117.820 0.4 1 744 80 80 MET H H 7.710 0.03 1 745 80 80 MET HA H 3.617 0.03 1 746 80 80 MET HB2 H 1.922 0.03 2 747 80 80 MET HB3 H 2.094 0.03 2 748 80 80 MET HE H 1.798 0.03 1 749 80 80 MET HG2 H 2.493 0.03 2 750 80 80 MET HG3 H 2.493 0.03 2 751 80 80 MET CA C 59.160 0.5 1 752 80 80 MET CB C 32.680 0.5 1 753 80 80 MET CE C 17.930 0.5 1 754 80 80 MET CG C 32.220 0.5 1 755 80 80 MET N N 119.120 0.4 1 756 81 81 MET H H 8.000 0.03 1 757 81 81 MET HA H 4.017 0.03 1 758 81 81 MET HB2 H 1.030 0.03 2 759 81 81 MET HB3 H 1.520 0.03 2 760 81 81 MET HE H 2.131 0.03 1 761 81 81 MET HG2 H 1.230 0.03 2 762 81 81 MET HG3 H 1.230 0.03 2 763 81 81 MET CA C 56.100 0.5 1 764 81 81 MET CB C 30.790 0.5 1 765 81 81 MET CE C 17.880 0.5 1 766 81 81 MET CG C 32.130 0.5 1 767 81 81 MET N N 117.460 0.4 1 768 82 82 VAL H H 8.060 0.03 1 769 82 82 VAL HA H 3.942 0.03 1 770 82 82 VAL HB H 2.207 0.03 1 771 82 82 VAL HG1 H 0.986 0.03 2 772 82 82 VAL HG2 H 1.116 0.03 2 773 82 82 VAL CA C 65.710 0.5 1 774 82 82 VAL CB C 31.230 0.5 1 775 82 82 VAL CG1 C 21.810 0.5 2 776 82 82 VAL CG2 C 21.810 0.5 2 777 82 82 VAL N N 117.340 0.4 1 778 83 83 ARG H H 8.080 0.03 1 779 83 83 ARG HA H 3.841 0.03 1 780 83 83 ARG HB2 H 1.444 0.03 2 781 83 83 ARG HB3 H 1.503 0.03 2 782 83 83 ARG HD2 H 2.714 0.03 2 783 83 83 ARG HD3 H 2.714 0.03 2 784 83 83 ARG HG2 H 1.679 0.03 2 785 83 83 ARG HG3 H 1.679 0.03 2 786 83 83 ARG CA C 58.980 0.5 1 787 83 83 ARG CB C 30.040 0.5 1 788 83 83 ARG CD C 43.720 0.5 1 789 83 83 ARG CG C 27.170 0.5 1 790 83 83 ARG N N 120.670 0.4 1 791 84 84 SER H H 7.710 0.03 1 792 84 84 SER HA H 4.260 0.03 1 793 84 84 SER HB2 H 3.838 0.03 2 794 84 84 SER HB3 H 3.838 0.03 2 795 84 84 SER CA C 60.250 0.5 1 796 84 84 SER CB C 63.580 0.5 1 797 84 84 SER N N 113.490 0.4 1 798 85 85 MET H H 7.650 0.03 1 799 85 85 MET HA H 4.308 0.03 1 800 85 85 MET HB2 H 2.194 0.03 2 801 85 85 MET HB3 H 2.096 0.03 2 802 85 85 MET HE H 2.121 0.03 1 803 85 85 MET HG2 H 2.558 0.03 2 804 85 85 MET HG3 H 2.779 0.03 2 805 85 85 MET CA C 57.000 0.5 1 806 85 85 MET CB C 33.630 0.5 1 807 85 85 MET CE C 16.970 0.5 1 808 85 85 MET CG C 32.150 0.5 1 809 85 85 MET N N 119.980 0.4 1 810 86 86 LYS H H 7.830 0.03 1 811 86 86 LYS HA H 4.307 0.03 1 812 86 86 LYS HB2 H 1.868 0.03 2 813 86 86 LYS HB3 H 1.868 0.03 2 814 86 86 LYS HD2 H 1.696 0.03 2 815 86 86 LYS HD3 H 1.696 0.03 2 816 86 86 LYS HE2 H 3.007 0.03 2 817 86 86 LYS HE3 H 3.007 0.03 2 818 86 86 LYS HG2 H 1.480 0.03 2 819 86 86 LYS HG3 H 1.480 0.03 2 820 86 86 LYS CA C 56.630 0.5 1 821 86 86 LYS CB C 33.060 0.5 1 822 86 86 LYS CD C 29.120 0.5 1 823 86 86 LYS CE C 42.150 0.5 1 824 86 86 LYS CG C 24.500 0.5 1 825 86 86 LYS N N 120.730 0.4 1 826 87 87 ASP H H 8.250 0.03 1 827 87 87 ASP HA H 4.674 0.03 1 828 87 87 ASP HB2 H 2.711 0.03 2 829 87 87 ASP HB3 H 2.711 0.03 2 830 87 87 ASP CA C 54.330 0.5 1 831 87 87 ASP CB C 41.220 0.5 1 832 87 87 ASP N N 121.600 0.4 1 833 88 88 ASP H H 8.320 0.03 1 834 88 88 ASP HA H 4.669 0.03 1 835 88 88 ASP HB2 H 2.688 0.03 2 836 88 88 ASP HB3 H 2.688 0.03 2 837 88 88 ASP CA C 54.460 0.5 1 838 88 88 ASP CB C 41.130 0.5 1 839 88 88 ASP N N 122.400 0.4 1 840 89 89 SER H H 8.330 0.03 1 841 89 89 SER HA H 4.413 0.03 1 842 89 89 SER HB2 H 3.934 0.03 2 843 89 89 SER HB3 H 3.934 0.03 2 844 89 89 SER CA C 59.000 0.5 1 845 89 89 SER CB C 63.690 0.5 1 846 89 89 SER N N 116.180 0.4 1 847 90 90 LYS H H 8.200 0.03 1 848 90 90 LYS HA H 4.366 0.03 1 849 90 90 LYS HB2 H 1.891 0.03 2 850 90 90 LYS HB3 H 1.817 0.03 2 851 90 90 LYS HD2 H 1.692 0.03 2 852 90 90 LYS HD3 H 1.692 0.03 2 853 90 90 LYS HE2 H 3.017 0.03 2 854 90 90 LYS HE3 H 3.017 0.03 2 855 90 90 LYS HG2 H 1.467 0.03 2 856 90 90 LYS HG3 H 1.467 0.03 2 857 90 90 LYS CA C 56.530 0.5 1 858 90 90 LYS CB C 32.900 0.5 1 859 90 90 LYS CD C 28.960 0.5 1 860 90 90 LYS CE C 42.100 0.5 1 861 90 90 LYS CG C 24.640 0.5 1 862 90 90 LYS N N 122.820 0.4 1 863 91 91 GLY H H 8.340 0.03 1 864 91 91 GLY HA2 H 3.987 0.03 2 865 91 91 GLY HA3 H 3.987 0.03 2 866 91 91 GLY CA C 45.170 0.5 1 867 91 91 GLY N N 109.630 0.4 1 868 92 92 LYS H H 8.260 0.03 1 869 92 92 LYS HA H 4.434 0.03 1 870 92 92 LYS HB2 H 1.802 0.03 2 871 92 92 LYS HB3 H 1.716 0.03 2 872 92 92 LYS HD2 H 1.614 0.03 2 873 92 92 LYS HD3 H 1.614 0.03 2 874 92 92 LYS HE2 H 2.994 0.03 2 875 92 92 LYS HE3 H 2.994 0.03 2 876 92 92 LYS HG2 H 1.456 0.03 2 877 92 92 LYS HG3 H 1.456 0.03 2 878 92 92 LYS CA C 56.130 0.5 1 879 92 92 LYS CB C 33.770 0.5 1 880 92 92 LYS CD C 29.140 0.5 1 881 92 92 LYS CE C 42.140 0.5 1 882 92 92 LYS CG C 25.050 0.5 1 883 92 92 LYS N N 120.770 0.4 1 884 93 93 SER H H 8.670 0.03 1 885 93 93 SER HA H 4.492 0.03 1 886 93 93 SER HB2 H 4.230 0.03 2 887 93 93 SER HB3 H 4.027 0.03 2 888 93 93 SER CA C 58.050 0.5 1 889 93 93 SER CB C 64.670 0.5 1 890 93 93 SER N N 117.780 0.4 1 891 94 94 GLU H H 8.830 0.03 1 892 94 94 GLU HA H 4.082 0.03 1 893 94 94 GLU HB2 H 2.091 0.03 2 894 94 94 GLU HB3 H 2.091 0.03 2 895 94 94 GLU HG2 H 2.226 0.03 2 896 94 94 GLU HG3 H 2.226 0.03 2 897 94 94 GLU CA C 59.430 0.5 1 898 94 94 GLU CB C 29.370 0.5 1 899 94 94 GLU CG C 36.700 0.5 1 900 94 94 GLU N N 122.220 0.4 1 901 95 95 GLU H H 8.540 0.03 1 902 95 95 GLU HA H 4.133 0.03 1 903 95 95 GLU HB2 H 2.046 0.03 2 904 95 95 GLU HB3 H 2.046 0.03 2 905 95 95 GLU HG2 H 2.331 0.03 2 906 95 95 GLU HG3 H 2.331 0.03 2 907 95 95 GLU CA C 59.290 0.5 1 908 95 95 GLU CB C 29.480 0.5 1 909 95 95 GLU CG C 36.540 0.5 1 910 95 95 GLU N N 119.850 0.4 1 911 96 96 GLU H H 8.020 0.03 1 912 96 96 GLU HA H 4.240 0.03 1 913 96 96 GLU HB2 H 2.244 0.03 2 914 96 96 GLU HB3 H 2.084 0.03 2 915 96 96 GLU HG2 H 2.402 0.03 2 916 96 96 GLU HG3 H 2.334 0.03 2 917 96 96 GLU CA C 58.820 0.5 1 918 96 96 GLU CB C 30.070 0.5 1 919 96 96 GLU CG C 36.890 0.5 1 920 96 96 GLU N N 120.250 0.4 1 921 97 97 LEU H H 8.440 0.03 1 922 97 97 LEU HA H 4.351 0.03 1 923 97 97 LEU HB2 H 2.096 0.03 2 924 97 97 LEU HB3 H 1.566 0.03 2 925 97 97 LEU HD1 H 0.838 0.03 2 926 97 97 LEU HD2 H 0.838 0.03 2 927 97 97 LEU HG H 1.825 0.03 1 928 97 97 LEU CA C 58.040 0.5 1 929 97 97 LEU CB C 41.940 0.5 1 930 97 97 LEU CD1 C 26.120 0.5 2 931 97 97 LEU CD2 C 23.670 0.5 2 932 97 97 LEU CG C 27.160 0.5 1 933 97 97 LEU N N 120.800 0.4 1 934 98 98 SER H H 8.600 0.03 1 935 98 98 SER HA H 4.343 0.03 1 936 98 98 SER HB2 H 4.092 0.03 2 937 98 98 SER HB3 H 4.092 0.03 2 938 98 98 SER CA C 61.780 0.5 1 939 98 98 SER N N 116.050 0.4 1 940 99 99 ASP H H 7.870 0.03 1 941 99 99 ASP HA H 4.664 0.03 1 942 99 99 ASP HB2 H 2.655 0.03 2 943 99 99 ASP HB3 H 2.862 0.03 2 944 99 99 ASP CA C 57.330 0.5 1 945 99 99 ASP CB C 40.430 0.5 1 946 99 99 ASP N N 121.620 0.4 1 947 100 100 LEU H H 8.010 0.03 1 948 100 100 LEU HA H 4.136 0.03 1 949 100 100 LEU HB2 H 2.112 0.03 2 950 100 100 LEU HB3 H 1.908 0.03 2 951 100 100 LEU HD1 H 1.091 0.03 2 952 100 100 LEU HD2 H 1.161 0.03 2 953 100 100 LEU HG H 1.891 0.03 1 954 100 100 LEU CA C 57.930 0.5 1 955 100 100 LEU CB C 42.510 0.5 1 956 100 100 LEU CD1 C 24.530 0.5 2 957 100 100 LEU CD2 C 24.860 0.5 2 958 100 100 LEU CG C 27.150 0.5 1 959 100 100 LEU N N 122.000 0.4 1 960 101 101 PHE H H 8.400 0.03 1 961 101 101 PHE HA H 3.264 0.03 1 962 101 101 PHE HB2 H 2.813 0.03 2 963 101 101 PHE HB3 H 3.104 0.03 2 964 101 101 PHE HD1 H 6.429 0.03 3 965 101 101 PHE HE1 H 6.957 0.03 3 966 101 101 PHE HZ H 7.128 0.03 1 967 101 101 PHE CA C 62.130 0.5 1 968 101 101 PHE CB C 39.230 0.5 1 969 101 101 PHE CD1 C 131.758 0.5 3 970 101 101 PHE CE1 C 130.867 0.5 3 971 101 101 PHE CZ C 133.252 0.5 1 972 101 101 PHE N N 119.380 0.4 1 973 102 102 ARG H H 7.720 0.03 1 974 102 102 ARG HA H 3.930 0.03 1 975 102 102 ARG HB2 H 1.940 0.03 2 976 102 102 ARG HB3 H 1.898 0.03 2 977 102 102 ARG HD2 H 3.244 0.03 2 978 102 102 ARG HD3 H 3.244 0.03 2 979 102 102 ARG HG2 H 1.908 0.03 2 980 102 102 ARG HG3 H 1.908 0.03 2 981 102 102 ARG CA C 58.730 0.5 1 982 102 102 ARG CB C 30.280 0.5 1 983 102 102 ARG CD C 43.290 0.5 1 984 102 102 ARG CG C 28.210 0.5 1 985 102 102 ARG N N 114.040 0.4 1 986 103 103 MET H H 7.620 0.03 1 987 103 103 MET HA H 3.875 0.03 1 988 103 103 MET HB2 H 1.969 0.03 2 989 103 103 MET HB3 H 1.792 0.03 2 990 103 103 MET HE H 1.946 0.03 1 991 103 103 MET HG2 H 1.796 0.03 2 992 103 103 MET CA C 57.980 0.5 1 993 103 103 MET CB C 32.350 0.5 1 994 103 103 MET CE C 16.947 0.5 1 995 103 103 MET CG C 31.120 0.5 1 996 103 103 MET N N 117.630 0.4 1 997 104 104 TRP H H 7.370 0.03 1 998 104 104 TRP HA H 4.838 0.03 1 999 104 104 TRP HB2 H 2.747 0.03 2 1000 104 104 TRP HB3 H 3.197 0.03 2 1001 104 104 TRP HD1 H 7.226 0.03 1 1002 104 104 TRP HE1 H 10.031 0.03 1 1003 104 104 TRP HE3 H 7.854 0.03 1 1004 104 104 TRP HH2 H 7.167 0.03 1 1005 104 104 TRP HZ2 H 7.497 0.03 1 1006 104 104 TRP HZ3 H 7.078 0.03 1 1007 104 104 TRP CA C 56.960 0.5 1 1008 104 104 TRP CB C 30.310 0.5 1 1009 104 104 TRP CD1 C 128.140 0.5 1 1010 104 104 TRP CE3 C 120.420 0.5 1 1011 104 104 TRP CH2 C 124.640 0.5 1 1012 104 104 TRP CZ2 C 114.800 0.5 1 1013 104 104 TRP CZ3 C 121.590 0.5 1 1014 104 104 TRP N N 117.250 0.4 1 1015 104 104 TRP NE1 N 127.770 0.4 1 1016 105 105 ASP H H 7.700 0.03 1 1017 105 105 ASP HA H 4.519 0.03 1 1018 105 105 ASP HB2 H 2.436 0.03 2 1019 105 105 ASP HB3 H 1.542 0.03 2 1020 105 105 ASP CA C 52.200 0.5 1 1021 105 105 ASP CB C 37.980 0.5 1 1022 105 105 ASP N N 119.830 0.4 1 1023 106 106 LYS H H 7.460 0.03 1 1024 106 106 LYS HA H 3.950 0.03 1 1025 106 106 LYS HB2 H 1.956 0.03 2 1026 106 106 LYS HB3 H 1.956 0.03 2 1027 106 106 LYS HD2 H 1.760 0.03 2 1028 106 106 LYS HD3 H 1.760 0.03 2 1029 106 106 LYS HE2 H 3.140 0.03 2 1030 106 106 LYS HE3 H 3.140 0.03 2 1031 106 106 LYS HG2 H 1.580 0.03 2 1032 106 106 LYS HG3 H 1.660 0.03 2 1033 106 106 LYS CA C 58.480 0.5 1 1034 106 106 LYS CB C 32.770 0.5 1 1035 106 106 LYS CD C 28.600 0.5 1 1036 106 106 LYS CE C 42.476 0.5 1 1037 106 106 LYS CG C 24.680 0.5 1 1038 106 106 LYS N N 125.030 0.4 1 1039 107 107 ASN H H 7.960 0.03 1 1040 107 107 ASN HA H 4.734 0.03 1 1041 107 107 ASN CA C 51.620 0.5 1 1042 107 107 ASN CB C 36.750 0.5 1 1043 107 107 ASN N N 113.410 0.4 1 1044 108 108 ALA H H 7.860 0.03 1 1045 108 108 ALA HA H 4.034 0.03 1 1046 108 108 ALA HB H 1.353 0.03 1 1047 108 108 ALA CA C 53.120 0.5 1 1048 108 108 ALA CB C 16.980 0.5 1 1049 108 108 ALA N N 121.620 0.4 1 1050 109 109 ASP H H 8.440 0.03 1 1051 109 109 ASP HA H 4.695 0.03 1 1052 109 109 ASP HB2 H 3.198 0.03 2 1053 109 109 ASP HB3 H 2.449 0.03 2 1054 109 109 ASP CA C 53.170 0.5 1 1055 109 109 ASP CB C 41.000 0.5 1 1056 109 109 ASP N N 117.930 0.4 1 1057 110 110 GLY H H 10.360 0.03 1 1058 110 110 GLY HA2 H 4.047 0.03 2 1059 110 110 GLY HA3 H 3.445 0.03 2 1060 110 110 GLY CA C 45.010 0.5 1 1061 110 110 GLY N N 112.110 0.4 1 1062 111 111 TYR H H 7.970 0.03 1 1063 111 111 TYR HA H 5.285 0.03 1 1064 111 111 TYR HB2 H 2.693 0.03 2 1065 111 111 TYR HB3 H 2.573 0.03 2 1066 111 111 TYR HD1 H 6.724 0.03 3 1067 111 111 TYR HE1 H 6.839 0.03 3 1068 111 111 TYR CA C 56.020 0.5 1 1069 111 111 TYR CB C 43.110 0.5 1 1070 111 111 TYR CD1 C 133.780 0.5 3 1071 111 111 TYR CE1 C 118.080 0.5 3 1072 111 111 TYR N N 115.750 0.4 1 1073 112 112 ILE H H 10.020 0.03 1 1074 112 112 ILE HA H 4.925 0.03 1 1075 112 112 ILE HB H 1.868 0.03 1 1076 112 112 ILE HD1 H 0.398 0.03 1 1077 112 112 ILE HG12 H 0.621 0.03 1 1078 112 112 ILE HG13 H 1.030 0.03 1 1079 112 112 ILE HG2 H 0.921 0.03 1 1080 112 112 ILE CA C 60.010 0.5 1 1081 112 112 ILE CB C 38.470 0.5 1 1082 112 112 ILE CD1 C 13.440 0.5 1 1083 112 112 ILE CG1 C 27.200 0.5 1 1084 112 112 ILE CG2 C 17.440 0.5 1 1085 112 112 ILE N N 126.240 0.4 1 1086 113 113 ASP H H 8.900 0.03 1 1087 113 113 ASP HA H 4.848 0.03 1 1088 113 113 ASP HB2 H 2.509 0.03 2 1089 113 113 ASP HB3 H 3.357 0.03 2 1090 113 113 ASP CA C 51.980 0.5 1 1091 113 113 ASP CB C 41.790 0.5 1 1092 113 113 ASP N N 128.530 0.4 1 1093 114 114 LEU H H 8.470 0.03 1 1094 114 114 LEU HA H 3.948 0.03 1 1095 114 114 LEU HB2 H 1.702 0.03 2 1096 114 114 LEU HB3 H 1.702 0.03 2 1097 114 114 LEU HD1 H 0.941 0.03 2 1098 114 114 LEU HD2 H 0.954 0.03 2 1099 114 114 LEU HG H 1.694 0.03 1 1100 114 114 LEU CA C 58.990 0.5 1 1101 114 114 LEU CB C 42.130 0.5 1 1102 114 114 LEU CD1 C 25.250 0.5 2 1103 114 114 LEU CD2 C 24.390 0.5 2 1104 114 114 LEU CG C 27.230 0.5 1 1105 114 114 LEU N N 118.050 0.4 1 1106 115 115 ASP H H 7.840 0.03 1 1107 115 115 ASP HA H 4.372 0.03 1 1108 115 115 ASP HB2 H 2.667 0.03 2 1109 115 115 ASP HB3 H 2.811 0.03 2 1110 115 115 ASP CA C 57.680 0.5 1 1111 115 115 ASP CB C 40.670 0.5 1 1112 115 115 ASP N N 118.130 0.4 1 1113 116 116 GLU H H 8.560 0.03 1 1114 116 116 GLU HA H 4.106 0.03 1 1115 116 116 GLU HB2 H 2.309 0.03 2 1116 116 116 GLU HB3 H 2.309 0.03 2 1117 116 116 GLU HG2 H 2.400 0.03 2 1118 116 116 GLU HG3 H 2.300 0.03 2 1119 116 116 GLU CA C 58.550 0.5 1 1120 116 116 GLU CB C 30.090 0.5 1 1121 116 116 GLU CG C 37.170 0.5 1 1122 116 116 GLU N N 121.120 0.4 1 1123 117 117 LEU H H 8.990 0.03 1 1124 117 117 LEU HA H 3.892 0.03 1 1125 117 117 LEU HB2 H 1.913 0.03 2 1126 117 117 LEU HB3 H 1.818 0.03 2 1127 117 117 LEU HD1 H 0.832 0.03 2 1128 117 117 LEU HD2 H 0.838 0.03 2 1129 117 117 LEU HG H 1.582 0.03 1 1130 117 117 LEU CA C 57.680 0.5 1 1131 117 117 LEU CB C 42.190 0.5 1 1132 117 117 LEU CD1 C 26.420 0.5 2 1133 117 117 LEU CD2 C 23.850 0.5 2 1134 117 117 LEU CG C 31.350 0.5 1 1135 117 117 LEU N N 122.790 0.4 1 1136 118 118 LYS H H 8.060 0.03 1 1137 118 118 LYS HA H 3.757 0.03 1 1138 118 118 LYS HB2 H 1.996 0.03 2 1139 118 118 LYS HB3 H 1.996 0.03 2 1140 118 118 LYS HD2 H 1.734 0.03 2 1141 118 118 LYS HD3 H 1.734 0.03 2 1142 118 118 LYS HE2 H 2.865 0.03 2 1143 118 118 LYS HE3 H 2.931 0.03 2 1144 118 118 LYS HG2 H 1.559 0.03 2 1145 118 118 LYS HG3 H 1.299 0.03 2 1146 118 118 LYS CA C 60.620 0.5 1 1147 118 118 LYS CB C 32.420 0.5 1 1148 118 118 LYS CD C 29.770 0.5 1 1149 118 118 LYS CE C 41.970 0.5 1 1150 118 118 LYS CG C 25.790 0.5 1 1151 118 118 LYS N N 117.850 0.4 1 1152 119 119 ILE H H 7.420 0.03 1 1153 119 119 ILE HA H 3.749 0.03 1 1154 119 119 ILE HB H 1.996 0.03 1 1155 119 119 ILE HD1 H 0.938 0.03 1 1156 119 119 ILE HG12 H 1.794 0.03 1 1157 119 119 ILE HG13 H 1.316 0.03 1 1158 119 119 ILE HG2 H 1.100 0.03 1 1159 119 119 ILE CA C 64.520 0.5 1 1160 119 119 ILE CB C 37.940 0.5 1 1161 119 119 ILE CD1 C 12.900 0.5 1 1162 119 119 ILE CG1 C 28.950 0.5 1 1163 119 119 ILE CG2 C 17.750 0.5 1 1164 119 119 ILE N N 117.730 0.4 1 1165 120 120 MET H H 7.650 0.03 1 1166 120 120 MET HA H 4.484 0.03 1 1167 120 120 MET HE H 2.133 0.03 1 1168 120 120 MET HG2 H 1.859 0.03 2 1169 120 120 MET HG3 H 1.604 0.03 2 1170 120 120 MET CA C 58.230 0.5 1 1171 120 120 MET CB C 32.550 0.5 1 1172 120 120 MET CG C 30.950 0.5 1 1173 120 120 MET N N 120.680 0.4 1 1174 121 121 LEU H H 8.240 0.03 1 1175 121 121 LEU HA H 4.031 0.03 1 1176 121 121 LEU HB2 H 1.604 0.03 2 1177 121 121 LEU HB3 H 1.765 0.03 2 1178 121 121 LEU HD1 H 0.815 0.03 2 1179 121 121 LEU HD2 H 0.902 0.03 2 1180 121 121 LEU HG H 1.401 0.03 1 1181 121 121 LEU CA C 56.810 0.5 1 1182 121 121 LEU CB C 41.320 0.5 1 1183 121 121 LEU CD1 C 26.740 0.5 2 1184 121 121 LEU CD2 C 26.740 0.5 2 1185 121 121 LEU CG C 22.300 0.5 1 1186 121 121 LEU N N 118.200 0.4 1 1187 122 122 GLN H H 8.120 0.03 1 1188 122 122 GLN HA H 4.228 0.03 1 1189 122 122 GLN HB2 H 2.170 0.03 2 1190 122 122 GLN HB3 H 2.170 0.03 2 1191 122 122 GLN HG2 H 2.605 0.03 2 1192 122 122 GLN HG3 H 2.404 0.03 2 1193 122 122 GLN CA C 57.980 0.5 1 1194 122 122 GLN CB C 28.500 0.5 1 1195 122 122 GLN CG C 34.790 0.5 1 1196 122 122 GLN N N 118.410 0.4 1 1197 123 123 ALA H H 7.670 0.03 1 1198 123 123 ALA HA H 4.323 0.03 1 1199 123 123 ALA HB H 1.628 0.03 1 1200 123 123 ALA CA C 54.260 0.5 1 1201 123 123 ALA CB C 19.280 0.5 1 1202 123 123 ALA N N 121.900 0.4 1 1203 124 124 THR H H 7.600 0.03 1 1204 124 124 THR HA H 4.398 0.03 1 1205 124 124 THR HB H 4.452 0.03 1 1206 124 124 THR HG2 H 1.336 0.03 1 1207 124 124 THR CA C 62.360 0.5 1 1208 124 124 THR CB C 70.110 0.5 1 1209 124 124 THR CG2 C 21.610 0.5 1 1210 124 124 THR N N 107.350 0.4 1 1211 125 125 GLY H H 7.850 0.03 1 1212 125 125 GLY HA2 H 4.192 0.03 2 1213 125 125 GLY HA3 H 3.891 0.03 2 1214 125 125 GLY CA C 45.610 0.5 1 1215 125 125 GLY N N 109.310 0.4 1 1216 126 126 GLU H H 7.930 0.03 1 1217 126 126 GLU HA H 4.388 0.03 1 1218 126 126 GLU HB2 H 1.826 0.03 2 1219 126 126 GLU HB3 H 2.032 0.03 2 1220 126 126 GLU HG2 H 2.221 0.03 2 1221 126 126 GLU HG3 H 2.259 0.03 2 1222 126 126 GLU CA C 56.060 0.5 1 1223 126 126 GLU CB C 30.520 0.5 1 1224 126 126 GLU CG C 35.920 0.5 1 1225 126 126 GLU N N 120.170 0.4 1 1226 127 127 THR H H 8.540 0.03 1 1227 127 127 THR HA H 4.294 0.03 1 1228 127 127 THR HB H 4.158 0.03 1 1229 127 127 THR HG2 H 1.179 0.03 1 1230 127 127 THR CA C 62.490 0.5 1 1231 127 127 THR CB C 68.980 0.5 1 1232 127 127 THR CG2 C 21.650 0.5 1 1233 127 127 THR N N 117.220 0.4 1 1234 128 128 ILE H H 8.110 0.03 1 1235 128 128 ILE HA H 4.601 0.03 1 1236 128 128 ILE HB H 1.905 0.03 1 1237 128 128 ILE HD1 H 0.755 0.03 1 1238 128 128 ILE HG12 H 1.253 0.03 1 1239 128 128 ILE HG13 H 1.410 0.03 1 1240 128 128 ILE HG2 H 0.892 0.03 1 1241 128 128 ILE CA C 59.500 0.5 1 1242 128 128 ILE CB C 39.740 0.5 1 1243 128 128 ILE CD1 C 13.160 0.5 1 1244 128 128 ILE CG1 C 26.930 0.5 1 1245 128 128 ILE CG2 C 17.770 0.5 1 1246 128 128 ILE N N 125.250 0.4 1 1247 129 129 THR H H 8.860 0.03 1 1248 129 129 THR HA H 4.595 0.03 1 1249 129 129 THR HB H 3.591 0.03 1 1250 129 129 THR HG2 H 1.295 0.03 1 1251 129 129 THR CA C 60.610 0.5 1 1252 129 129 THR CB C 71.560 0.5 1 1253 129 129 THR CG2 C 21.650 0.5 1 1254 129 129 THR N N 117.270 0.4 1 1255 130 130 GLU H H 8.900 0.03 1 1256 130 130 GLU HA H 3.976 0.03 1 1257 130 130 GLU HB2 H 2.078 0.03 2 1258 130 130 GLU HB3 H 2.078 0.03 2 1259 130 130 GLU HG2 H 2.359 0.03 2 1260 130 130 GLU HG3 H 2.359 0.03 2 1261 130 130 GLU CA C 60.050 0.5 1 1262 130 130 GLU CB C 29.160 0.5 1 1263 130 130 GLU CG C 36.510 0.5 1 1264 130 130 GLU N N 120.610 0.4 1 1265 131 131 ASP H H 8.170 0.03 1 1266 131 131 ASP HA H 4.402 0.03 1 1267 131 131 ASP HB2 H 2.509 0.03 2 1268 131 131 ASP HB3 H 2.671 0.03 2 1269 131 131 ASP CA C 57.060 0.5 1 1270 131 131 ASP CB C 40.520 0.5 1 1271 131 131 ASP N N 117.800 0.4 1 1272 132 132 ASP H H 7.660 0.03 1 1273 132 132 ASP HA H 4.350 0.03 1 1274 132 132 ASP HB2 H 3.080 0.03 2 1275 132 132 ASP HB3 H 2.625 0.03 2 1276 132 132 ASP CA C 60.200 0.5 1 1277 132 132 ASP CB C 40.640 0.5 1 1278 132 132 ASP N N 120.020 0.4 1 1279 133 133 ILE H H 7.860 0.03 1 1280 133 133 ILE HA H 3.604 0.03 1 1281 133 133 ILE HB H 1.975 0.03 1 1282 133 133 ILE HD1 H 0.812 0.03 1 1283 133 133 ILE HG12 H 1.036 0.03 1 1284 133 133 ILE HG13 H 1.715 0.03 1 1285 133 133 ILE HG2 H 0.896 0.03 1 1286 133 133 ILE CA C 64.760 0.5 1 1287 133 133 ILE CB C 37.580 0.5 1 1288 133 133 ILE CD1 C 13.620 0.5 1 1289 133 133 ILE CG1 C 28.940 0.5 1 1290 133 133 ILE CG2 C 18.100 0.5 1 1291 133 133 ILE N N 120.690 0.4 1 1292 134 134 GLU H H 7.990 0.03 1 1293 134 134 GLU HA H 3.881 0.03 1 1294 134 134 GLU HB2 H 2.102 0.03 2 1295 134 134 GLU HB3 H 2.168 0.03 2 1296 134 134 GLU HG2 H 2.477 0.03 2 1297 134 134 GLU HG3 H 2.249 0.03 2 1298 134 134 GLU CA C 59.900 0.5 1 1299 134 134 GLU CB C 29.240 0.5 1 1300 134 134 GLU CG C 36.610 0.5 1 1301 134 134 GLU N N 119.320 0.4 1 1302 135 135 GLU H H 7.800 0.03 1 1303 135 135 GLU HA H 4.073 0.03 1 1304 135 135 GLU HB2 H 2.145 0.03 2 1305 135 135 GLU HB3 H 2.145 0.03 2 1306 135 135 GLU HG2 H 2.401 0.03 2 1307 135 135 GLU HG3 H 2.401 0.03 2 1308 135 135 GLU CA C 59.230 0.5 1 1309 135 135 GLU CB C 29.350 0.5 1 1310 135 135 GLU CG C 36.650 0.5 1 1311 135 135 GLU N N 118.910 0.4 1 1312 136 136 LEU H H 7.830 0.03 1 1313 136 136 LEU HA H 4.166 0.03 1 1314 136 136 LEU HB2 H 1.899 0.03 2 1315 136 136 LEU HB3 H 1.760 0.03 2 1316 136 136 LEU HD1 H 0.866 0.03 2 1317 136 136 LEU HD2 H 0.866 0.03 2 1318 136 136 LEU HG H 1.566 0.03 1 1319 136 136 LEU CA C 58.150 0.5 1 1320 136 136 LEU CB C 42.020 0.5 1 1321 136 136 LEU CD1 C 25.660 0.5 2 1322 136 136 LEU CD2 C 24.100 0.5 2 1323 136 136 LEU CG C 29.400 0.5 1 1324 136 136 LEU N N 121.180 0.4 1 1325 137 137 MET H H 8.170 0.03 1 1326 137 137 MET HA H 4.156 0.03 1 1327 137 137 MET HB2 H 2.176 0.03 2 1328 137 137 MET HB3 H 2.176 0.03 2 1329 137 137 MET HE H 1.968 0.03 1 1330 137 137 MET HG2 H 2.429 0.03 2 1331 137 137 MET HG3 H 2.556 0.03 2 1332 137 137 MET CA C 57.440 0.5 1 1333 137 137 MET CB C 31.140 0.5 1 1334 137 137 MET CE C 17.830 0.5 1 1335 137 137 MET CG C 32.140 0.5 1 1336 137 137 MET N N 117.790 0.4 1 1337 138 138 LYS H H 7.800 0.03 1 1338 138 138 LYS HA H 4.056 0.03 1 1339 138 138 LYS HB2 H 1.914 0.03 2 1340 138 138 LYS HB3 H 1.914 0.03 2 1341 138 138 LYS HD2 H 1.694 0.03 2 1342 138 138 LYS HD3 H 1.694 0.03 2 1343 138 138 LYS HE2 H 2.961 0.03 2 1344 138 138 LYS HE3 H 2.961 0.03 2 1345 138 138 LYS HG2 H 1.469 0.03 2 1346 138 138 LYS HG3 H 1.620 0.03 2 1347 138 138 LYS CA C 59.250 0.5 1 1348 138 138 LYS CB C 32.140 0.5 1 1349 138 138 LYS CD C 29.330 0.5 1 1350 138 138 LYS CE C 42.030 0.5 1 1351 138 138 LYS CG C 25.080 0.5 1 1352 138 138 LYS N N 117.700 0.4 1 1353 139 139 ASP H H 7.800 0.03 1 1354 139 139 ASP HA H 4.506 0.03 1 1355 139 139 ASP HB2 H 2.800 0.03 2 1356 139 139 ASP HB3 H 2.855 0.03 2 1357 139 139 ASP CA C 56.340 0.5 1 1358 139 139 ASP CB C 41.260 0.5 1 1359 139 139 ASP N N 117.130 0.4 1 1360 140 140 GLY H H 8.130 0.03 1 1361 140 140 GLY HA2 H 3.128 0.03 2 1362 140 140 GLY HA3 H 4.128 0.03 2 1363 140 140 GLY CA C 45.670 0.5 1 1364 140 140 GLY N N 104.700 0.4 1 1365 141 141 ASP H H 8.220 0.03 1 1366 141 141 ASP HA H 4.618 0.03 1 1367 141 141 ASP HB2 H 2.436 0.03 2 1368 141 141 ASP HB3 H 2.990 0.03 2 1369 141 141 ASP CA C 53.120 0.5 1 1370 141 141 ASP CB C 39.600 0.5 1 1371 141 141 ASP N N 120.260 0.4 1 1372 142 142 LYS H H 7.810 0.03 1 1373 142 142 LYS HA H 4.196 0.03 1 1374 142 142 LYS HB2 H 1.993 0.03 2 1375 142 142 LYS HB3 H 1.993 0.03 2 1376 142 142 LYS HD2 H 1.735 0.03 2 1377 142 142 LYS HD3 H 1.735 0.03 2 1378 142 142 LYS HE2 H 3.099 0.03 2 1379 142 142 LYS HE3 H 3.099 0.03 2 1380 142 142 LYS HG2 H 1.678 0.03 2 1381 142 142 LYS HG3 H 1.561 0.03 2 1382 142 142 LYS CA C 57.630 0.5 1 1383 142 142 LYS CB C 32.850 0.5 1 1384 142 142 LYS CD C 28.350 0.5 1 1385 142 142 LYS CE C 42.170 0.5 1 1386 142 142 LYS CG C 24.690 0.5 1 1387 142 142 LYS N N 125.660 0.4 1 1388 143 143 ASN H H 8.120 0.03 1 1389 143 143 ASN HA H 4.851 0.03 1 1390 143 143 ASN HB2 H 2.250 0.03 2 1391 143 143 ASN HB3 H 2.473 0.03 2 1392 143 143 ASN CA C 51.610 0.5 1 1393 143 143 ASN CB C 37.190 0.5 1 1394 143 143 ASN N N 113.640 0.4 1 1395 144 144 ASN H H 7.760 0.03 1 1396 144 144 ASN HA H 4.492 0.03 1 1397 144 144 ASN HB2 H 2.670 0.03 2 1398 144 144 ASN HB3 H 3.072 0.03 2 1399 144 144 ASN CA C 55.010 0.5 1 1400 144 144 ASN CB C 37.700 0.5 1 1401 144 144 ASN N N 115.570 0.4 1 1402 145 145 ASP H H 8.580 0.03 1 1403 145 145 ASP HA H 4.725 0.03 1 1404 145 145 ASP HB2 H 2.680 0.03 2 1405 145 145 ASP HB3 H 2.869 0.03 2 1406 145 145 ASP CA C 52.990 0.5 1 1407 145 145 ASP CB C 40.930 0.5 1 1408 145 145 ASP N N 118.060 0.4 1 1409 146 146 GLY H H 10.400 0.03 1 1410 146 146 GLY HA2 H 4.056 0.03 2 1411 146 146 GLY HA3 H 3.491 0.03 2 1412 146 146 GLY CA C 45.810 0.5 1 1413 146 146 GLY N N 113.040 0.4 1 1414 147 147 ARG H H 7.730 0.03 1 1415 147 147 ARG HA H 4.809 0.03 1 1416 147 147 ARG HB2 H 1.491 0.03 2 1417 147 147 ARG HB3 H 1.612 0.03 2 1418 147 147 ARG HD2 H 2.238 0.03 2 1419 147 147 ARG HD3 H 2.537 0.03 2 1420 147 147 ARG HG2 H 1.238 0.03 2 1421 147 147 ARG HG3 H 1.284 0.03 2 1422 147 147 ARG CA C 54.020 0.5 1 1423 147 147 ARG CB C 34.200 0.5 1 1424 147 147 ARG CD C 43.000 0.5 1 1425 147 147 ARG CG C 25.600 0.5 1 1426 147 147 ARG N N 115.540 0.4 1 1427 148 148 ILE H H 9.260 0.03 1 1428 148 148 ILE HA H 5.260 0.03 1 1429 148 148 ILE HB H 2.105 0.03 1 1430 148 148 ILE HD1 H 0.565 0.03 1 1431 148 148 ILE HG12 H 0.901 0.03 1 1432 148 148 ILE HG13 H 1.485 0.03 1 1433 148 148 ILE HG2 H 1.176 0.03 1 1434 148 148 ILE CA C 59.490 0.5 1 1435 148 148 ILE CB C 39.220 0.5 1 1436 148 148 ILE CD1 C 12.310 0.5 1 1437 148 148 ILE CG1 C 27.930 0.5 1 1438 148 148 ILE CG2 C 17.720 0.5 1 1439 148 148 ILE N N 125.900 0.4 1 1440 149 149 ASP H H 9.260 0.03 1 1441 149 149 ASP HA H 5.233 0.03 1 1442 149 149 ASP HB2 H 2.862 0.03 2 1443 149 149 ASP HB3 H 3.257 0.03 2 1444 149 149 ASP CA C 52.370 0.5 1 1445 149 149 ASP CB C 41.850 0.5 1 1446 149 149 ASP N N 128.660 0.4 1 1447 150 150 TYR H H 8.450 0.03 1 1448 150 150 TYR HA H 3.331 0.03 1 1449 150 150 TYR HB2 H 2.153 0.03 2 1450 150 150 TYR HB3 H 2.464 0.03 2 1451 150 150 TYR HD1 H 6.423 0.03 3 1452 150 150 TYR HE1 H 6.601 0.03 3 1453 150 150 TYR CA C 62.030 0.5 1 1454 150 150 TYR CB C 38.160 0.5 1 1455 150 150 TYR CD1 C 132.840 0.5 3 1456 150 150 TYR CE1 C 117.840 0.5 3 1457 150 150 TYR N N 118.640 0.4 1 1458 151 151 ASP H H 7.740 0.03 1 1459 151 151 ASP HA H 4.162 0.03 1 1460 151 151 ASP HB2 H 2.009 0.03 2 1461 151 151 ASP HB3 H 2.734 0.03 2 1462 151 151 ASP CA C 57.860 0.5 1 1463 151 151 ASP CB C 40.600 0.5 1 1464 151 151 ASP N N 117.500 0.4 1 1465 152 152 GLU H H 8.790 0.03 1 1466 152 152 GLU HA H 4.123 0.03 1 1467 152 152 GLU HB2 H 2.309 0.03 2 1468 152 152 GLU HG2 H 3.016 0.03 2 1469 152 152 GLU CA C 58.520 0.5 1 1470 152 152 GLU CB C 30.080 0.5 1 1471 152 152 GLU CG C 37.130 0.5 1 1472 152 152 GLU N N 120.550 0.4 1 1473 153 153 PHE H H 9.280 0.03 1 1474 153 153 PHE HA H 4.084 0.03 1 1475 153 153 PHE HB2 H 3.391 0.03 2 1476 153 153 PHE HB3 H 3.302 0.03 2 1477 153 153 PHE CA C 61.750 0.5 1 1478 153 153 PHE CB C 39.880 0.5 1 1479 153 153 PHE N N 124.510 0.4 1 1480 154 154 LEU H H 8.110 0.03 1 1481 154 154 LEU HA H 3.670 0.03 1 1482 154 154 LEU HB2 H 1.742 0.03 2 1483 154 154 LEU HB3 H 1.326 0.03 2 1484 154 154 LEU HD1 H 0.743 0.03 2 1485 154 154 LEU HD2 H 0.683 0.03 2 1486 154 154 LEU HG H 1.390 0.03 1 1487 154 154 LEU CA C 58.180 0.5 1 1488 154 154 LEU CB C 41.630 0.5 1 1489 154 154 LEU CD1 C 25.110 0.5 2 1490 154 154 LEU CD2 C 23.420 0.5 2 1491 154 154 LEU CG C 26.470 0.5 1 1492 154 154 LEU N N 118.370 0.4 1 1493 155 155 GLU H H 7.180 0.03 1 1494 155 155 GLU HA H 4.037 0.03 1 1495 155 155 GLU HB2 H 2.120 0.03 2 1496 155 155 GLU HB3 H 2.080 0.03 2 1497 155 155 GLU HG2 H 2.420 0.03 2 1498 155 155 GLU HG3 H 2.233 0.03 2 1499 155 155 GLU CA C 58.760 0.5 1 1500 155 155 GLU CB C 29.760 0.5 1 1501 155 155 GLU CG C 35.990 0.5 1 1502 155 155 GLU N N 116.010 0.4 1 1503 156 156 PHE H H 8.340 0.03 1 1504 156 156 PHE HA H 4.377 0.03 1 1505 156 156 PHE HB2 H 3.094 0.03 2 1506 156 156 PHE HB3 H 3.309 0.03 2 1507 156 156 PHE CA C 59.840 0.5 1 1508 156 156 PHE CB C 39.960 0.5 1 1509 156 156 PHE N N 121.090 0.4 1 1510 157 157 MET H H 8.090 0.03 1 1511 157 157 MET HA H 4.161 0.03 1 1512 157 157 MET HB2 H 2.170 0.03 2 1513 157 157 MET HB3 H 2.170 0.03 2 1514 157 157 MET HE H 2.153 0.03 1 1515 157 157 MET HG2 H 2.642 0.03 2 1516 157 157 MET HG3 H 2.569 0.03 2 1517 157 157 MET CA C 54.700 0.5 1 1518 157 157 MET CB C 31.010 0.5 1 1519 157 157 MET CE C 15.130 0.5 1 1520 157 157 MET CG C 31.670 0.5 1 1521 157 157 MET N N 115.490 0.4 1 1522 158 158 LYS H H 7.450 0.03 1 1523 158 158 LYS HA H 4.075 0.03 1 1524 158 158 LYS HB2 H 1.868 0.03 2 1525 158 158 LYS HB3 H 1.868 0.03 2 1526 158 158 LYS HD2 H 1.653 0.03 2 1527 158 158 LYS HD3 H 1.653 0.03 2 1528 158 158 LYS HE2 H 2.918 0.03 2 1529 158 158 LYS HE3 H 2.918 0.03 2 1530 158 158 LYS HG2 H 1.411 0.03 2 1531 158 158 LYS HG3 H 1.563 0.03 2 1532 158 158 LYS CA C 58.230 0.5 1 1533 158 158 LYS CB C 32.470 0.5 1 1534 158 158 LYS CD C 29.360 0.5 1 1535 158 158 LYS CE C 41.930 0.5 1 1536 158 158 LYS CG C 25.020 0.5 1 1537 158 158 LYS N N 119.540 0.4 1 1538 159 159 GLY H H 7.830 0.03 1 1539 159 159 GLY HA2 H 4.029 0.03 2 1540 159 159 GLY HA3 H 3.830 0.03 2 1541 159 159 GLY CA C 45.320 0.5 1 1542 159 159 GLY N N 107.090 0.4 1 1543 160 160 VAL H H 7.450 0.03 1 1544 160 160 VAL HA H 4.071 0.03 1 1545 160 160 VAL HB H 2.025 0.03 1 1546 160 160 VAL HG1 H 0.820 0.03 2 1547 160 160 VAL HG2 H 0.761 0.03 2 1548 160 160 VAL CA C 62.200 0.5 1 1549 160 160 VAL CB C 32.720 0.5 1 1550 160 160 VAL CG1 C 21.190 0.5 2 1551 160 160 VAL CG2 C 20.550 0.5 2 1552 160 160 VAL N N 118.920 0.4 1 1553 161 161 GLU H H 7.860 0.03 1 1554 161 161 GLU HA H 4.092 0.03 1 1555 161 161 GLU HB2 H 2.009 0.03 2 1556 161 161 GLU HB3 H 1.868 0.03 2 1557 161 161 GLU HG2 H 2.200 0.03 2 1558 161 161 GLU HG3 H 2.200 0.03 2 1559 161 161 GLU CA C 58.060 0.5 1 1560 161 161 GLU CB C 31.120 0.5 1 1561 161 161 GLU CG C 36.560 0.5 1 1562 161 161 GLU N N 129.180 0.4 1 stop_ save_