data_17719 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of esophageal cancer-related gene 2 ; _BMRB_accession_number 17719 _BMRB_flat_file_name bmr17719.str _Entry_type original _Submission_date 2011-06-20 _Accession_date 2011-06-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng Yingang . . 2 Geng Yong . . 3 Wang Jinfeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 378 "13C chemical shifts" 289 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-20 update BMRB 'update entry citation' 2012-05-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure note: human esophageal cancer-related gene 2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22528291 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng Yingang . . 2 Geng Yong . . 3 Zhou Tao . . 4 Wang Jinfeng . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 53 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 65 _Page_last 70 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'esophageal cancer-related gene 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'esophageal cancer-related gene 2' $EC-RG2 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_EC-RG2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'esophageal cancer-related gene 2' _Molecular_mass 7209.305 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; SEAASLSPKKVDCSIYKKYP VVAIPCPITYLPVCGSDYIT YGNECHLCTESLKSNGRVQF LHDGSC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 20 SER 2 21 GLU 3 22 ALA 4 23 ALA 5 24 SER 6 25 LEU 7 26 SER 8 27 PRO 9 28 LYS 10 29 LYS 11 30 VAL 12 31 ASP 13 32 CYS 14 33 SER 15 34 ILE 16 35 TYR 17 36 LYS 18 37 LYS 19 38 TYR 20 39 PRO 21 40 VAL 22 41 VAL 23 42 ALA 24 43 ILE 25 44 PRO 26 45 CYS 27 46 PRO 28 47 ILE 29 48 THR 30 49 TYR 31 50 LEU 32 51 PRO 33 52 VAL 34 53 CYS 35 54 GLY 36 55 SER 37 56 ASP 38 57 TYR 39 58 ILE 40 59 THR 41 60 TYR 42 61 GLY 43 62 ASN 44 63 GLU 45 64 CYS 46 65 HIS 47 66 LEU 48 67 CYS 49 68 THR 50 69 GLU 51 70 SER 52 71 LEU 53 72 LYS 54 73 SER 55 74 ASN 56 75 GLY 57 76 ARG 58 77 VAL 59 78 GLN 60 79 PHE 61 80 LEU 62 81 HIS 63 82 ASP 64 83 GLY 65 84 SER 66 85 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 2LEO "Solution Structure Of Esophageal Cancer-Related Gene 2" 100.00 66 100.00 100.00 1.70e-39 GB AAI09386 "Esophagus cancer-related gene-2 [Homo sapiens]" 100.00 85 100.00 100.00 1.32e-39 GB AAI10068 "Serine peptidase inhibitor, Kazal type 7 (putative) [Homo sapiens]" 100.00 85 100.00 100.00 1.32e-39 GB AAK27795 "esophagus cancer-related gene-2 [Homo sapiens]" 100.00 85 100.00 100.00 1.32e-39 GB AAQ89431 "ECG2 [Homo sapiens]" 100.00 85 100.00 100.00 1.32e-39 GB AIC52595 "SPINK7, partial [synthetic construct]" 100.00 85 100.00 100.00 1.32e-39 REF NP_115955 "serine protease inhibitor Kazal-type 7 precursor [Homo sapiens]" 100.00 85 100.00 100.00 1.32e-39 REF XP_001103960 "PREDICTED: serine protease inhibitor Kazal-type 7 isoform 2 [Macaca mulatta]" 100.00 85 98.48 98.48 1.43e-38 REF XP_001160972 "PREDICTED: serine protease inhibitor Kazal-type 7 [Pan troglodytes]" 100.00 85 100.00 100.00 1.32e-39 REF XP_002816126 "PREDICTED: serine protease inhibitor Kazal-type 7 [Pongo abelii]" 100.00 139 100.00 100.00 8.50e-40 REF XP_003266657 "PREDICTED: serine protease inhibitor Kazal-type 7 [Nomascus leucogenys]" 100.00 85 98.48 100.00 3.55e-39 SP P58062 "RecName: Full=Serine protease inhibitor Kazal-type 7; AltName: Full=Esophagus cancer-related gene 2 protein; Short=ECRG-2; Flag" 100.00 85 100.00 100.00 1.32e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EC-RG2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $EC-RG2 'recombinant technology' . Escherichia coli . pET32a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium acetate' 50 mM . . [U-2H] 'potassium chloride' 100 mM . . 'natural abundance' DSS 0.01 % . . 'natural abundance' 'sodium azide' 0.01 % . . 'natural abundance' $EC-RG2 . mM 0.5 1.0 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_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 . M pH 5.0 . pH pressure 1 . atm temperature 293 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' 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 'esophageal cancer-related gene 2' _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 20 1 SER HA H 4.18 0.02 1 2 20 1 SER HB2 H 3.98 0.02 1 3 20 1 SER HB3 H 3.98 0.02 1 4 20 1 SER C C 170.7 0.3 1 5 20 1 SER CA C 57.3 0.3 1 6 20 1 SER CB C 63.1 0.3 1 7 21 2 GLU H H 8.86 0.02 1 8 21 2 GLU HA H 4.39 0.02 1 9 21 2 GLU HB2 H 2.1 0.02 2 10 21 2 GLU HB3 H 1.96 0.02 2 11 21 2 GLU HG2 H 2.33 0.02 1 12 21 2 GLU HG3 H 2.33 0.02 1 13 21 2 GLU C C 176.1 0.3 1 14 21 2 GLU CA C 56.2 0.3 1 15 21 2 GLU CB C 30.3 0.3 1 16 21 2 GLU CG C 35.7 0.3 1 17 21 2 GLU N N 121.8 0.3 1 18 22 3 ALA H H 8.55 0.02 1 19 22 3 ALA HA H 4.27 0.02 1 20 22 3 ALA HB H 1.39 0.02 1 21 22 3 ALA C C 177.7 0.3 1 22 22 3 ALA CA C 52.6 0.3 1 23 22 3 ALA CB C 19.1 0.3 1 24 22 3 ALA N N 126 0.3 1 25 23 4 ALA H H 8.4 0.02 1 26 23 4 ALA HA H 4.31 0.02 1 27 23 4 ALA HB H 1.4 0.02 1 28 23 4 ALA C C 177.9 0.3 1 29 23 4 ALA CA C 52.6 0.3 1 30 23 4 ALA CB C 19.1 0.3 1 31 23 4 ALA N N 123.6 0.3 1 32 24 5 SER H H 8.3 0.02 1 33 24 5 SER HA H 4.44 0.02 1 34 24 5 SER HB2 H 3.87 0.02 1 35 24 5 SER HB3 H 3.87 0.02 1 36 24 5 SER C C 174.5 0.3 1 37 24 5 SER CA C 58.2 0.3 1 38 24 5 SER CB C 63.8 0.3 1 39 24 5 SER N N 115.1 0.3 1 40 25 6 LEU H H 8.32 0.02 1 41 25 6 LEU HA H 4.43 0.02 1 42 25 6 LEU HB2 H 1.64 0.02 1 43 25 6 LEU HB3 H 1.64 0.02 1 44 25 6 LEU HG H 1.64 0.02 1 45 25 6 LEU HD1 H 0.93 0.02 2 46 25 6 LEU HD2 H 0.87 0.02 2 47 25 6 LEU C C 177.3 0.3 1 48 25 6 LEU CA C 55.1 0.3 1 49 25 6 LEU CB C 42.4 0.3 1 50 25 6 LEU CG C 27 0.3 1 51 25 6 LEU CD1 C 24.9 0.3 2 52 25 6 LEU CD2 C 23.3 0.3 2 53 25 6 LEU N N 124.2 0.3 1 54 26 7 SER H H 8.33 0.02 1 55 26 7 SER HA H 4.78 0.02 1 56 26 7 SER HB2 H 3.85 0.02 1 57 26 7 SER HB3 H 3.85 0.02 1 58 26 7 SER C C 172.5 0.3 1 59 26 7 SER CA C 56.4 0.3 1 60 26 7 SER CB C 63.3 0.3 1 61 26 7 SER N N 118.1 0.3 1 62 27 8 PRO HA H 4.47 0.02 1 63 27 8 PRO HB2 H 1.95 0.02 2 64 27 8 PRO HB3 H 2.35 0.02 2 65 27 8 PRO HG2 H 2.04 0.02 1 66 27 8 PRO HG3 H 2.05 0.02 1 67 27 8 PRO HD2 H 3.74 0.02 2 68 27 8 PRO HD3 H 3.82 0.02 2 69 27 8 PRO C C 176.6 0.3 1 70 27 8 PRO CA C 63 0.3 1 71 27 8 PRO CB C 32.4 0.3 1 72 27 8 PRO CG C 27.3 0.3 1 73 27 8 PRO CD C 50.8 0.3 1 74 28 9 LYS H H 8.41 0.02 1 75 28 9 LYS HA H 4.22 0.02 1 76 28 9 LYS HB2 H 1.75 0.02 1 77 28 9 LYS HB3 H 1.75 0.02 1 78 28 9 LYS HG2 H 1.32 0.02 2 79 28 9 LYS HG3 H 1.16 0.02 2 80 28 9 LYS HD2 H 1.61 0.02 1 81 28 9 LYS HD3 H 1.61 0.02 1 82 28 9 LYS HE2 H 2.73 0.02 2 83 28 9 LYS HE3 H 2.79 0.02 2 84 28 9 LYS C C 175.6 0.3 1 85 28 9 LYS CA C 56.5 0.3 1 86 28 9 LYS CB C 33.1 0.3 1 87 28 9 LYS CG C 24.8 0.3 1 88 28 9 LYS CD C 29.2 0.3 1 89 28 9 LYS CE C 42.1 0.3 1 90 28 9 LYS N N 122.6 0.3 1 91 29 10 LYS H H 8.29 0.02 1 92 29 10 LYS HA H 4.32 0.02 1 93 29 10 LYS HB2 H 1.64 0.02 2 94 29 10 LYS HB3 H 1.68 0.02 2 95 29 10 LYS HG2 H 1.33 0.02 2 96 29 10 LYS HG3 H 1.38 0.02 2 97 29 10 LYS HD2 H 1.66 0.02 1 98 29 10 LYS HD3 H 1.66 0.02 1 99 29 10 LYS HE2 H 2.98 0.02 1 100 29 10 LYS HE3 H 2.98 0.02 1 101 29 10 LYS C C 175.8 0.3 1 102 29 10 LYS CA C 55.3 0.3 1 103 29 10 LYS CB C 33.9 0.3 1 104 29 10 LYS CG C 24.7 0.3 1 105 29 10 LYS CD C 29 0.3 1 106 29 10 LYS CE C 42.2 0.3 1 107 29 10 LYS N N 123.7 0.3 1 108 30 11 VAL H H 8.01 0.02 1 109 30 11 VAL HA H 3.83 0.02 1 110 30 11 VAL HB H 1.48 0.02 1 111 30 11 VAL HG1 H 0.27 0.02 2 112 30 11 VAL HG2 H 0.66 0.02 2 113 30 11 VAL C C 174.4 0.3 1 114 30 11 VAL CA C 62.2 0.3 1 115 30 11 VAL CB C 33.4 0.3 1 116 30 11 VAL CG1 C 21 0.3 2 117 30 11 VAL CG2 C 21 0.3 2 118 30 11 VAL N N 122.8 0.3 1 119 31 12 ASP H H 8.58 0.02 1 120 31 12 ASP HA H 4.82 0.02 1 121 31 12 ASP HB2 H 2.87 0.02 2 122 31 12 ASP HB3 H 2.55 0.02 2 123 31 12 ASP C C 176.8 0.3 1 124 31 12 ASP CA C 52.2 0.3 1 125 31 12 ASP CB C 41 0.3 1 126 31 12 ASP N N 126.2 0.3 1 127 32 13 CYS H H 9.07 0.02 1 128 32 13 CYS HA H 5.05 0.02 1 129 32 13 CYS HB2 H 2.95 0.02 2 130 32 13 CYS HB3 H 3.34 0.02 2 131 32 13 CYS C C 176.8 0.3 1 132 32 13 CYS CA C 53.4 0.3 1 133 32 13 CYS CB C 33.4 0.3 1 134 32 13 CYS N N 121.6 0.3 1 135 33 14 SER H H 8.76 0.02 1 136 33 14 SER HA H 4.03 0.02 1 137 33 14 SER HB2 H 3.94 0.02 1 138 33 14 SER HB3 H 3.94 0.02 1 139 33 14 SER C C 177.1 0.3 1 140 33 14 SER CA C 62.4 0.3 1 141 33 14 SER CB C 62.6 0.3 1 142 33 14 SER N N 118 0.3 1 143 34 15 ILE H H 7.2 0.02 1 144 34 15 ILE HA H 3.99 0.02 1 145 34 15 ILE HB H 1.68 0.02 1 146 34 15 ILE HG12 H 0.38 0.02 2 147 34 15 ILE HG13 H 0.92 0.02 2 148 34 15 ILE HG2 H 0.62 0.02 1 149 34 15 ILE HD1 H 0.63 0.02 1 150 34 15 ILE C C 176.6 0.3 1 151 34 15 ILE CA C 63.5 0.3 1 152 34 15 ILE CB C 37.4 0.3 1 153 34 15 ILE CG1 C 26.3 0.3 1 154 34 15 ILE CG2 C 17 0.3 1 155 34 15 ILE CD1 C 13.8 0.3 1 156 34 15 ILE N N 117.7 0.3 1 157 35 16 TYR H H 7.47 0.02 1 158 35 16 TYR HA H 4.61 0.02 1 159 35 16 TYR HB2 H 2.73 0.02 2 160 35 16 TYR HB3 H 3.39 0.02 2 161 35 16 TYR HD1 H 7.01 0.02 1 162 35 16 TYR HD2 H 7.01 0.02 1 163 35 16 TYR HE1 H 6.79 0.02 1 164 35 16 TYR HE2 H 6.79 0.02 1 165 35 16 TYR C C 176.3 0.3 1 166 35 16 TYR CA C 58.8 0.3 1 167 35 16 TYR CB C 37.6 0.3 1 168 35 16 TYR CD1 C 133.2 0.3 1 169 35 16 TYR CD2 C 133.2 0.3 1 170 35 16 TYR CE1 C 118.1 0.3 1 171 35 16 TYR CE2 C 118.1 0.3 1 172 35 16 TYR N N 118 0.3 1 173 36 17 LYS H H 7.59 0.02 1 174 36 17 LYS HA H 4.23 0.02 1 175 36 17 LYS HB2 H 1.85 0.02 2 176 36 17 LYS HB3 H 1.99 0.02 2 177 36 17 LYS HG2 H 1.55 0.02 2 178 36 17 LYS HG3 H 1.58 0.02 2 179 36 17 LYS HD2 H 1.73 0.02 1 180 36 17 LYS HD3 H 1.73 0.02 1 181 36 17 LYS HE2 H 2.98 0.02 1 182 36 17 LYS HE3 H 2.98 0.02 1 183 36 17 LYS C C 176.3 0.3 1 184 36 17 LYS CA C 58.7 0.3 1 185 36 17 LYS CB C 32.3 0.3 1 186 36 17 LYS CG C 26.1 0.3 1 187 36 17 LYS CD C 29.4 0.3 1 188 36 17 LYS CE C 41.9 0.3 1 189 36 17 LYS N N 119.2 0.3 1 190 37 18 LYS H H 7.41 0.02 1 191 37 18 LYS HA H 4.15 0.02 1 192 37 18 LYS HB2 H 1.57 0.02 1 193 37 18 LYS HB3 H 1.57 0.02 1 194 37 18 LYS HG2 H 0.53 0.02 2 195 37 18 LYS HG3 H 1.03 0.02 2 196 37 18 LYS HD2 H 1.45 0.02 1 197 37 18 LYS HD3 H 1.45 0.02 1 198 37 18 LYS HE2 H 2.78 0.02 1 199 37 18 LYS HE3 H 2.78 0.02 1 200 37 18 LYS C C 175.5 0.3 1 201 37 18 LYS CA C 56.7 0.3 1 202 37 18 LYS CB C 31.7 0.3 1 203 37 18 LYS CG C 23.4 0.3 1 204 37 18 LYS CD C 29.2 0.3 1 205 37 18 LYS CE C 41.9 0.3 1 206 37 18 LYS N N 115.1 0.3 1 207 38 19 TYR H H 7.39 0.02 1 208 38 19 TYR HA H 4.81 0.02 1 209 38 19 TYR HB2 H 3.14 0.02 2 210 38 19 TYR HB3 H 2.77 0.02 2 211 38 19 TYR HD1 H 7.31 0.02 1 212 38 19 TYR HD2 H 7.31 0.02 1 213 38 19 TYR HE1 H 6.9 0.02 1 214 38 19 TYR HE2 H 6.9 0.02 1 215 38 19 TYR C C 173.6 0.3 1 216 38 19 TYR CA C 56.5 0.3 1 217 38 19 TYR CB C 38.2 0.3 1 218 38 19 TYR CD1 C 133.6 0.3 1 219 38 19 TYR CD2 C 133.6 0.3 1 220 38 19 TYR CE1 C 118.3 0.3 1 221 38 19 TYR CE2 C 118.3 0.3 1 222 38 19 TYR N N 120.2 0.3 1 223 39 20 PRO HA H 4.58 0.02 1 224 39 20 PRO HB2 H 2.41 0.02 2 225 39 20 PRO HB3 H 1.82 0.02 2 226 39 20 PRO HG2 H 2.1 0.02 2 227 39 20 PRO HG3 H 2.17 0.02 2 228 39 20 PRO HD2 H 3.73 0.02 2 229 39 20 PRO HD3 H 3.99 0.02 2 230 39 20 PRO C C 179 0.3 1 231 39 20 PRO CA C 63.1 0.3 1 232 39 20 PRO CB C 31.7 0.3 1 233 39 20 PRO CG C 28.1 0.3 1 234 39 20 PRO CD C 50.3 0.3 1 235 40 21 VAL H H 8.4 0.02 1 236 40 21 VAL HA H 4.02 0.02 1 237 40 21 VAL HB H 2.18 0.02 1 238 40 21 VAL HG1 H 1.08 0.02 2 239 40 21 VAL HG2 H 1.01 0.02 2 240 40 21 VAL C C 176.4 0.3 1 241 40 21 VAL CA C 64.7 0.3 1 242 40 21 VAL CB C 32 0.3 1 243 40 21 VAL CG1 C 22.2 0.3 2 244 40 21 VAL CG2 C 21.1 0.3 2 245 40 21 VAL N N 123.2 0.3 1 246 41 22 VAL H H 7.14 0.02 1 247 41 22 VAL HA H 4.21 0.02 1 248 41 22 VAL HB H 2.39 0.02 1 249 41 22 VAL HG1 H 0.98 0.02 2 250 41 22 VAL HG2 H 0.88 0.02 2 251 41 22 VAL C C 175.6 0.3 1 252 41 22 VAL CA C 61.5 0.3 1 253 41 22 VAL CB C 31.8 0.3 1 254 41 22 VAL CG1 C 21.3 0.3 2 255 41 22 VAL CG2 C 18.7 0.3 2 256 41 22 VAL N N 110.6 0.3 1 257 42 23 ALA H H 8.28 0.02 1 258 42 23 ALA HA H 4.49 0.02 1 259 42 23 ALA HB H 1.26 0.02 1 260 42 23 ALA C C 175.7 0.3 1 261 42 23 ALA CA C 51.4 0.3 1 262 42 23 ALA CB C 19.1 0.3 1 263 42 23 ALA N N 126.6 0.3 1 264 43 24 ILE H H 7.97 0.02 1 265 43 24 ILE HA H 3.84 0.02 1 266 43 24 ILE HB H 1.54 0.02 1 267 43 24 ILE HG12 H 1.9 0.02 2 268 43 24 ILE HG13 H 1.01 0.02 2 269 43 24 ILE HG2 H 0.54 0.02 1 270 43 24 ILE HD1 H 0.93 0.02 1 271 43 24 ILE C C 174.9 0.3 1 272 43 24 ILE CA C 59.5 0.3 1 273 43 24 ILE CB C 39 0.3 1 274 43 24 ILE CG1 C 28.3 0.3 1 275 43 24 ILE CG2 C 18 0.3 1 276 43 24 ILE CD1 C 14.5 0.3 1 277 43 24 ILE N N 123.3 0.3 1 278 44 25 PRO HA H 4.48 0.02 1 279 44 25 PRO HB2 H 1.91 0.02 1 280 44 25 PRO HB3 H 1.91 0.02 1 281 44 25 PRO HG2 H 1.88 0.02 2 282 44 25 PRO HG3 H 1.78 0.02 2 283 44 25 PRO HD2 H 2.59 0.02 2 284 44 25 PRO HD3 H 3.36 0.02 2 285 44 25 PRO C C 175.9 0.3 1 286 44 25 PRO CA C 61.8 0.3 1 287 44 25 PRO CB C 30.4 0.3 1 288 44 25 PRO CG C 27.1 0.3 1 289 44 25 PRO CD C 49.9 0.3 1 290 45 26 CYS H H 8.29 0.02 1 291 45 26 CYS HA H 5.39 0.02 1 292 45 26 CYS HB2 H 2.24 0.02 2 293 45 26 CYS HB3 H 2.51 0.02 2 294 45 26 CYS CA C 49.9 0.3 1 295 45 26 CYS CB C 35.4 0.3 1 296 45 26 CYS N N 120.5 0.3 1 297 46 27 PRO HA H 4.65 0.02 1 298 46 27 PRO HB2 H 2.5 0.02 2 299 46 27 PRO HB3 H 1.93 0.02 2 300 46 27 PRO HG2 H 2.08 0.02 2 301 46 27 PRO HG3 H 2.11 0.02 2 302 46 27 PRO HD2 H 4 0.02 2 303 46 27 PRO HD3 H 3.36 0.02 2 304 46 27 PRO C C 177 0.3 1 305 46 27 PRO CA C 62.4 0.3 1 306 46 27 PRO CB C 32.9 0.3 1 307 46 27 PRO CG C 27.4 0.3 1 308 46 27 PRO CD C 50.9 0.3 1 309 47 28 ILE H H 8.59 0.02 1 310 47 28 ILE HA H 4.36 0.02 1 311 47 28 ILE HB H 2.11 0.02 1 312 47 28 ILE HG12 H 1.3 0.02 2 313 47 28 ILE HG13 H 1.38 0.02 2 314 47 28 ILE HG2 H 1 0.02 1 315 47 28 ILE HD1 H 0.91 0.02 1 316 47 28 ILE C C 176.2 0.3 1 317 47 28 ILE CA C 61.3 0.3 1 318 47 28 ILE CB C 38 0.3 1 319 47 28 ILE CG1 C 27 0.3 1 320 47 28 ILE CG2 C 18.1 0.3 1 321 47 28 ILE CD1 C 13.9 0.3 1 322 47 28 ILE N N 116.6 0.3 1 323 48 29 THR H H 7.13 0.02 1 324 48 29 THR HA H 3.89 0.02 1 325 48 29 THR HB H 3.89 0.02 1 326 48 29 THR HG2 H 1.26 0.02 1 327 48 29 THR C C 173.2 0.3 1 328 48 29 THR CA C 62.6 0.3 1 329 48 29 THR CB C 70 0.3 1 330 48 29 THR CG2 C 22.6 0.3 1 331 48 29 THR N N 114.7 0.3 1 332 49 30 TYR H H 9.02 0.02 1 333 49 30 TYR HA H 4.96 0.02 1 334 49 30 TYR HB2 H 2.96 0.02 2 335 49 30 TYR HB3 H 3.12 0.02 2 336 49 30 TYR HD1 H 7.24 0.02 1 337 49 30 TYR HD2 H 7.24 0.02 1 338 49 30 TYR HE1 H 6.78 0.02 1 339 49 30 TYR HE2 H 6.78 0.02 1 340 49 30 TYR C C 173.9 0.3 1 341 49 30 TYR CA C 57.6 0.3 1 342 49 30 TYR CB C 38 0.3 1 343 49 30 TYR CD1 C 134.1 0.3 1 344 49 30 TYR CD2 C 134.1 0.3 1 345 49 30 TYR CE1 C 117.9 0.3 1 346 49 30 TYR CE2 C 117.9 0.3 1 347 49 30 TYR N N 129.1 0.3 1 348 50 31 LEU H H 8.6 0.02 1 349 50 31 LEU HA H 4.56 0.02 1 350 50 31 LEU HB2 H 1.4 0.02 2 351 50 31 LEU HB3 H 1.64 0.02 2 352 50 31 LEU HD1 H 0.94 0.02 2 353 50 31 LEU HD2 H 1.48 0.02 2 354 50 31 LEU C C 172.2 0.3 1 355 50 31 LEU CA C 52.6 0.3 1 356 50 31 LEU CB C 42.9 0.3 1 357 50 31 LEU CD1 C 24.7 0.3 2 358 50 31 LEU CD2 C 26.8 0.3 2 359 50 31 LEU N N 131.7 0.3 1 360 51 32 PRO HA H 4.44 0.02 1 361 51 32 PRO HB2 H 1.69 0.02 2 362 51 32 PRO HB3 H 1.37 0.02 2 363 51 32 PRO HG2 H 1.63 0.02 2 364 51 32 PRO HG3 H 1.67 0.02 2 365 51 32 PRO HD2 H 1.81 0.02 2 366 51 32 PRO HD3 H 3.39 0.02 2 367 51 32 PRO C C 176.8 0.3 1 368 51 32 PRO CA C 62.7 0.3 1 369 51 32 PRO CB C 32.9 0.3 1 370 51 32 PRO CG C 27.3 0.3 1 371 51 32 PRO CD C 49.9 0.3 1 372 52 33 VAL H H 8.23 0.02 1 373 52 33 VAL HA H 4.72 0.02 1 374 52 33 VAL HB H 2.14 0.02 1 375 52 33 VAL HG1 H 1.17 0.02 2 376 52 33 VAL HG2 H 0.8 0.02 2 377 52 33 VAL C C 172.6 0.3 1 378 52 33 VAL CA C 59.6 0.3 1 379 52 33 VAL CB C 35.7 0.3 1 380 52 33 VAL CG1 C 23.1 0.3 2 381 52 33 VAL CG2 C 21.2 0.3 2 382 52 33 VAL N N 110.7 0.3 1 383 53 34 CYS H H 8.55 0.02 1 384 53 34 CYS HA H 5.09 0.02 1 385 53 34 CYS HB2 H 1.17 0.02 2 386 53 34 CYS HB3 H 2.34 0.02 2 387 53 34 CYS C C 175.6 0.3 1 388 53 34 CYS CA C 54.5 0.3 1 389 53 34 CYS CB C 39.3 0.3 1 390 53 34 CYS N N 122.2 0.3 1 391 54 35 GLY H H 9.06 0.02 1 392 54 35 GLY HA2 H 4.11 0.02 2 393 54 35 GLY HA3 H 4.61 0.02 2 394 54 35 GLY C C 174.5 0.3 1 395 54 35 GLY CA C 44.7 0.3 1 396 54 35 GLY N N 115.9 0.3 1 397 55 36 SER H H 9.27 0.02 1 398 55 36 SER HA H 3.76 0.02 1 399 55 36 SER HB2 H 3.57 0.02 2 400 55 36 SER HB3 H 4.18 0.02 2 401 55 36 SER C C 173.3 0.3 1 402 55 36 SER CA C 60.4 0.3 1 403 55 36 SER CB C 62.3 0.3 1 404 55 36 SER N N 113.4 0.3 1 405 56 37 ASP H H 9.15 0.02 1 406 56 37 ASP HA H 4.34 0.02 1 407 56 37 ASP HB2 H 2.96 0.02 2 408 56 37 ASP HB3 H 2.54 0.02 2 409 56 37 ASP C C 175.6 0.3 1 410 56 37 ASP CA C 53.1 0.3 1 411 56 37 ASP CB C 39.6 0.3 1 412 56 37 ASP N N 121.1 0.3 1 413 57 38 TYR H H 8.63 0.02 1 414 57 38 TYR HA H 4.01 0.02 1 415 57 38 TYR HB2 H 3.25 0.02 2 416 57 38 TYR HB3 H 3.07 0.02 2 417 57 38 TYR HD1 H 6.98 0.02 1 418 57 38 TYR HD2 H 6.98 0.02 1 419 57 38 TYR HE1 H 6.8 0.02 1 420 57 38 TYR HE2 H 6.8 0.02 1 421 57 38 TYR C C 174.7 0.3 1 422 57 38 TYR CA C 61 0.3 1 423 57 38 TYR CB C 34.3 0.3 1 424 57 38 TYR CD1 C 132.8 0.3 1 425 57 38 TYR CD2 C 132.8 0.3 1 426 57 38 TYR CE1 C 118.1 0.3 1 427 57 38 TYR CE2 C 118.1 0.3 1 428 57 38 TYR N N 116.1 0.3 1 429 58 39 ILE H H 7.48 0.02 1 430 58 39 ILE HA H 4.01 0.02 1 431 58 39 ILE HB H 1.94 0.02 1 432 58 39 ILE HG12 H 0.96 0.02 2 433 58 39 ILE HG13 H 1.28 0.02 2 434 58 39 ILE HG2 H 0.06 0.02 1 435 58 39 ILE HD1 H 0.72 0.02 1 436 58 39 ILE C C 174.9 0.3 1 437 58 39 ILE CA C 59.3 0.3 1 438 58 39 ILE CB C 37.6 0.3 1 439 58 39 ILE CG1 C 27.8 0.3 1 440 58 39 ILE CG2 C 15.8 0.3 1 441 58 39 ILE CD1 C 11.2 0.3 1 442 58 39 ILE N N 120.7 0.3 1 443 59 40 THR H H 8.09 0.02 1 444 59 40 THR HA H 4.67 0.02 1 445 59 40 THR HB H 4 0.02 1 446 59 40 THR HG2 H 1.13 0.02 1 447 59 40 THR C C 174.8 0.3 1 448 59 40 THR CA C 62.7 0.3 1 449 59 40 THR CB C 68.9 0.3 1 450 59 40 THR CG2 C 23.5 0.3 1 451 59 40 THR N N 123.7 0.3 1 452 60 41 TYR H H 9.55 0.02 1 453 60 41 TYR HA H 4.41 0.02 1 454 60 41 TYR HB2 H 2.64 0.02 2 455 60 41 TYR HB3 H 2.87 0.02 2 456 60 41 TYR HD1 H 6.92 0.02 1 457 60 41 TYR HD2 H 6.92 0.02 1 458 60 41 TYR C C 177.2 0.3 1 459 60 41 TYR CA C 58.2 0.3 1 460 60 41 TYR CB C 41.8 0.3 1 461 60 41 TYR CD1 C 132.6 0.3 1 462 60 41 TYR CD2 C 132.6 0.3 1 463 60 41 TYR N N 129.7 0.3 1 464 61 42 GLY H H 9.31 0.02 1 465 61 42 GLY HA2 H 3.71 0.02 2 466 61 42 GLY HA3 H 4.03 0.02 2 467 61 42 GLY C C 172.8 0.3 1 468 61 42 GLY CA C 47.7 0.3 1 469 61 42 GLY N N 107.8 0.3 1 470 62 43 ASN H H 7.38 0.02 1 471 62 43 ASN HA H 4.95 0.02 1 472 62 43 ASN HB2 H 3.63 0.02 2 473 62 43 ASN HB3 H 3.13 0.02 2 474 62 43 ASN HD21 H 6.19 0.02 2 475 62 43 ASN HD22 H 8.05 0.02 2 476 62 43 ASN C C 176.7 0.3 1 477 62 43 ASN CA C 52.5 0.3 1 478 62 43 ASN CB C 39.9 0.3 1 479 62 43 ASN N N 104.6 0.3 1 480 62 43 ASN ND2 N 115 0.3 1 481 63 44 GLU H H 9.31 0.02 1 482 63 44 GLU HA H 3.89 0.02 1 483 63 44 GLU HB2 H 2.1 0.02 2 484 63 44 GLU HB3 H 2.18 0.02 2 485 63 44 GLU HG2 H 2.24 0.02 2 486 63 44 GLU HG3 H 2.33 0.02 2 487 63 44 GLU C C 176.1 0.3 1 488 63 44 GLU CA C 59.7 0.3 1 489 63 44 GLU CB C 29.8 0.3 1 490 63 44 GLU CG C 36.5 0.3 1 491 63 44 GLU N N 118.3 0.3 1 492 64 45 CYS H H 8.27 0.02 1 493 64 45 CYS HA H 3.37 0.02 1 494 64 45 CYS HB2 H 2.91 0.02 2 495 64 45 CYS HB3 H 2.98 0.02 2 496 64 45 CYS C C 177.7 0.3 1 497 64 45 CYS CA C 60.1 0.3 1 498 64 45 CYS CB C 35.4 0.3 1 499 64 45 CYS N N 121.4 0.3 1 500 65 46 HIS H H 8.12 0.02 1 501 65 46 HIS HA H 4.38 0.02 1 502 65 46 HIS HB2 H 3.31 0.02 2 503 65 46 HIS HB3 H 3.66 0.02 2 504 65 46 HIS HD2 H 7.12 0.02 1 505 65 46 HIS HE1 H 8.53 0.02 1 506 65 46 HIS C C 177.8 0.3 1 507 65 46 HIS CA C 59.7 0.3 1 508 65 46 HIS CB C 29.5 0.3 1 509 65 46 HIS CD2 C 120.6 0.3 1 510 65 46 HIS CE1 C 138 0.3 1 511 65 46 HIS N N 121 0.3 1 512 66 47 LEU H H 7.63 0.02 1 513 66 47 LEU HA H 2.85 0.02 1 514 66 47 LEU HB2 H 1.73 0.02 2 515 66 47 LEU HB3 H 1.22 0.02 2 516 66 47 LEU HG H 1.15 0.02 1 517 66 47 LEU HD1 H 0.62 0.02 2 518 66 47 LEU HD2 H 0.73 0.02 2 519 66 47 LEU C C 178.3 0.3 1 520 66 47 LEU CA C 58.5 0.3 1 521 66 47 LEU CB C 40.6 0.3 1 522 66 47 LEU CG C 27.6 0.3 1 523 66 47 LEU CD1 C 25.6 0.3 2 524 66 47 LEU CD2 C 25.4 0.3 2 525 66 47 LEU N N 122.3 0.3 1 526 67 48 CYS H H 8.96 0.02 1 527 67 48 CYS HA H 4.44 0.02 1 528 67 48 CYS HB2 H 2.65 0.02 2 529 67 48 CYS HB3 H 2.52 0.02 2 530 67 48 CYS C C 176.7 0.3 1 531 67 48 CYS CA C 56.2 0.3 1 532 67 48 CYS CB C 35.1 0.3 1 533 67 48 CYS N N 117.5 0.3 1 534 68 49 THR H H 8.33 0.02 1 535 68 49 THR HA H 3.8 0.02 1 536 68 49 THR HB H 4.45 0.02 1 537 68 49 THR HG2 H 1.29 0.02 1 538 68 49 THR C C 175.4 0.3 1 539 68 49 THR CA C 67.6 0.3 1 540 68 49 THR CB C 68.8 0.3 1 541 68 49 THR CG2 C 20.8 0.3 1 542 68 49 THR N N 118 0.3 1 543 69 50 GLU H H 7.07 0.02 1 544 69 50 GLU HA H 4.26 0.02 1 545 69 50 GLU HB2 H 1.82 0.02 2 546 69 50 GLU HB3 H 2.06 0.02 2 547 69 50 GLU HG2 H 2.24 0.02 2 548 69 50 GLU HG3 H 2.96 0.02 2 549 69 50 GLU C C 180 0.3 1 550 69 50 GLU CA C 58.2 0.3 1 551 69 50 GLU CB C 28.6 0.3 1 552 69 50 GLU CG C 34.6 0.3 1 553 69 50 GLU N N 121.3 0.3 1 554 70 51 SER H H 9.04 0.02 1 555 70 51 SER HA H 4.03 0.02 1 556 70 51 SER HB2 H 3.75 0.02 2 557 70 51 SER HB3 H 4.17 0.02 2 558 70 51 SER C C 177.8 0.3 1 559 70 51 SER CA C 62.4 0.3 1 560 70 51 SER CB C 64.9 0.3 1 561 70 51 SER N N 117.1 0.3 1 562 71 52 LEU H H 8.54 0.02 1 563 71 52 LEU HA H 4.2 0.02 1 564 71 52 LEU HB2 H 1.5 0.02 2 565 71 52 LEU HB3 H 1.91 0.02 2 566 71 52 LEU HG H 1.88 0.02 1 567 71 52 LEU HD1 H 0.89 0.02 2 568 71 52 LEU HD2 H 0.84 0.02 2 569 71 52 LEU C C 181.4 0.3 1 570 71 52 LEU CA C 57.9 0.3 1 571 71 52 LEU CB C 41.3 0.3 1 572 71 52 LEU CG C 27.6 0.3 1 573 71 52 LEU CD1 C 25.6 0.3 2 574 71 52 LEU CD2 C 22.7 0.3 2 575 71 52 LEU N N 119.1 0.3 1 576 72 53 LYS H H 8.38 0.02 1 577 72 53 LYS HA H 4.04 0.02 1 578 72 53 LYS HB2 H 1.91 0.02 1 579 72 53 LYS HB3 H 1.91 0.02 1 580 72 53 LYS HG2 H 1.44 0.02 2 581 72 53 LYS HG3 H 1.66 0.02 2 582 72 53 LYS HD2 H 1.67 0.02 1 583 72 53 LYS HD3 H 1.67 0.02 1 584 72 53 LYS HE2 H 2.9 0.02 1 585 72 53 LYS HE3 H 2.9 0.02 1 586 72 53 LYS C C 177.6 0.3 1 587 72 53 LYS CA C 59.8 0.3 1 588 72 53 LYS CB C 33.1 0.3 1 589 72 53 LYS CG C 25.8 0.3 1 590 72 53 LYS CD C 29.7 0.3 1 591 72 53 LYS CE C 42 0.3 1 592 72 53 LYS N N 121.7 0.3 1 593 73 54 SER H H 8.15 0.02 1 594 73 54 SER HA H 4.6 0.02 1 595 73 54 SER HB2 H 4.04 0.02 2 596 73 54 SER HB3 H 4.36 0.02 2 597 73 54 SER C C 175.3 0.3 1 598 73 54 SER CA C 58.3 0.3 1 599 73 54 SER CB C 64.7 0.3 1 600 73 54 SER N N 111.3 0.3 1 601 74 55 ASN H H 8.07 0.02 1 602 74 55 ASN HA H 4.51 0.02 1 603 74 55 ASN HB2 H 2.82 0.02 2 604 74 55 ASN HB3 H 3.17 0.02 2 605 74 55 ASN HD21 H 6.91 0.02 2 606 74 55 ASN HD22 H 7.61 0.02 2 607 74 55 ASN C C 175.6 0.3 1 608 74 55 ASN CA C 54.5 0.3 1 609 74 55 ASN CB C 37.1 0.3 1 610 74 55 ASN N N 120 0.3 1 611 74 55 ASN ND2 N 112.5 0.3 1 612 75 56 GLY H H 8.97 0.02 1 613 75 56 GLY HA2 H 3.42 0.02 2 614 75 56 GLY HA3 H 4.12 0.02 2 615 75 56 GLY C C 174.7 0.3 1 616 75 56 GLY CA C 45 0.3 1 617 75 56 GLY N N 103.9 0.3 1 618 76 57 ARG H H 7.6 0.02 1 619 76 57 ARG HA H 4.04 0.02 1 620 76 57 ARG HB2 H 1.82 0.02 2 621 76 57 ARG HB3 H 1.97 0.02 2 622 76 57 ARG HG2 H 1.58 0.02 2 623 76 57 ARG HG3 H 1.8 0.02 2 624 76 57 ARG HD2 H 3.29 0.02 2 625 76 57 ARG HD3 H 3.36 0.02 2 626 76 57 ARG HE H 7.37 0.02 1 627 76 57 ARG C C 177.2 0.3 1 628 76 57 ARG CA C 59.2 0.3 1 629 76 57 ARG CB C 30.4 0.3 1 630 76 57 ARG CG C 27.4 0.3 1 631 76 57 ARG CD C 43.1 0.3 1 632 76 57 ARG N N 122.2 0.3 1 633 76 57 ARG NE N 83.1 0.3 1 634 77 58 VAL H H 7.34 0.02 1 635 77 58 VAL HA H 3.71 0.02 1 636 77 58 VAL HB H 1.42 0.02 1 637 77 58 VAL HG1 H 0.96 0.02 2 638 77 58 VAL HG2 H 0.74 0.02 2 639 77 58 VAL C C 174.5 0.3 1 640 77 58 VAL CA C 63.2 0.3 1 641 77 58 VAL CB C 32.8 0.3 1 642 77 58 VAL CG1 C 21.8 0.3 2 643 77 58 VAL CG2 C 20.7 0.3 2 644 77 58 VAL N N 117 0.3 1 645 78 59 GLN H H 8.51 0.02 1 646 78 59 GLN HA H 4.48 0.02 1 647 78 59 GLN HB2 H 2.19 0.02 2 648 78 59 GLN HB3 H 2.38 0.02 2 649 78 59 GLN HG2 H 2.33 0.02 1 650 78 59 GLN HG3 H 2.33 0.02 1 651 78 59 GLN HE21 H 6.89 0.02 1 652 78 59 GLN HE22 H 7.77 0.02 1 653 78 59 GLN C C 174.9 0.3 1 654 78 59 GLN CA C 52.8 0.3 1 655 78 59 GLN CB C 32.6 0.3 1 656 78 59 GLN CG C 32.7 0.3 1 657 78 59 GLN N N 125 0.3 1 658 78 59 GLN NE2 N 112.9 0.3 1 659 79 60 PHE H H 9.05 0.02 1 660 79 60 PHE HA H 3.95 0.02 1 661 79 60 PHE HB2 H 2.84 0.02 2 662 79 60 PHE HB3 H 3.06 0.02 2 663 79 60 PHE HD1 H 6.93 0.02 1 664 79 60 PHE HD2 H 6.93 0.02 1 665 79 60 PHE HE1 H 7.23 0.02 1 666 79 60 PHE HE2 H 7.23 0.02 1 667 79 60 PHE HZ H 7.32 0.02 1 668 79 60 PHE C C 173.9 0.3 1 669 79 60 PHE CA C 60.3 0.3 1 670 79 60 PHE CB C 39.9 0.3 1 671 79 60 PHE CD1 C 131.4 0.3 1 672 79 60 PHE CD2 C 131.4 0.3 1 673 79 60 PHE CE1 C 131.6 0.3 1 674 79 60 PHE CE2 C 131.6 0.3 1 675 79 60 PHE CZ C 131.6 0.3 1 676 79 60 PHE N N 121.4 0.3 1 677 80 61 LEU H H 8.27 0.02 1 678 80 61 LEU HA H 4.52 0.02 1 679 80 61 LEU HB2 H 0.54 0.02 2 680 80 61 LEU HB3 H 1.27 0.02 2 681 80 61 LEU HG H 1.21 0.02 1 682 80 61 LEU HD1 H 0.66 0.02 2 683 80 61 LEU HD2 H 0.84 0.02 2 684 80 61 LEU C C 175.7 0.3 1 685 80 61 LEU CA C 56 0.3 1 686 80 61 LEU CB C 44.4 0.3 1 687 80 61 LEU CG C 27 0.3 1 688 80 61 LEU CD1 C 25.9 0.3 2 689 80 61 LEU CD2 C 23.5 0.3 2 690 80 61 LEU N N 128.9 0.3 1 691 81 62 HIS H H 6.86 0.02 1 692 81 62 HIS HA H 4.37 0.02 1 693 81 62 HIS HB2 H 3.2 0.02 2 694 81 62 HIS HB3 H 3.42 0.02 2 695 81 62 HIS HD2 H 7.07 0.02 1 696 81 62 HIS HE1 H 8.77 0.02 1 697 81 62 HIS C C 172 0.3 1 698 81 62 HIS CA C 55.1 0.3 1 699 81 62 HIS CB C 29.7 0.3 1 700 81 62 HIS CD2 C 121.1 0.3 1 701 81 62 HIS CE1 C 137.4 0.3 1 702 81 62 HIS N N 107.5 0.3 1 703 82 63 ASP H H 9.33 0.02 1 704 82 63 ASP HA H 4.9 0.02 1 705 82 63 ASP HB2 H 2.81 0.02 2 706 82 63 ASP HB3 H 2.85 0.02 2 707 82 63 ASP C C 178.5 0.3 1 708 82 63 ASP CA C 55.6 0.3 1 709 82 63 ASP CB C 42.4 0.3 1 710 82 63 ASP N N 120.9 0.3 1 711 83 64 GLY H H 8.33 0.02 1 712 83 64 GLY HA2 H 3.62 0.02 2 713 83 64 GLY HA3 H 4.38 0.02 2 714 83 64 GLY C C 170.4 0.3 1 715 83 64 GLY CA C 44.9 0.3 1 716 83 64 GLY N N 114.5 0.3 1 717 84 65 SER H H 7.87 0.02 1 718 84 65 SER HA H 4.14 0.02 1 719 84 65 SER HB2 H 3.8 0.02 2 720 84 65 SER HB3 H 3.9 0.02 2 721 84 65 SER C C 176.4 0.3 1 722 84 65 SER CA C 58.3 0.3 1 723 84 65 SER CB C 63.9 0.3 1 724 84 65 SER N N 107.4 0.3 1 725 85 66 CYS H H 8.42 0.02 1 726 85 66 CYS HA H 4.32 0.02 1 727 85 66 CYS HB2 H 2.58 0.02 2 728 85 66 CYS HB3 H 3.12 0.02 2 729 85 66 CYS CA C 56.2 0.3 1 730 85 66 CYS CB C 38.9 0.3 1 731 85 66 CYS N N 125.4 0.3 1 stop_ save_