data_18818 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and dynamics of human S100A14 ; _BMRB_accession_number 18818 _BMRB_flat_file_name bmr18818.str _Entry_type original _Submission_date 2012-11-05 _Accession_date 2012-11-05 _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 Bertini Ivano . . 2 Borsi Valentina . . 3 Cerofolini Linda . . 4 'Das Gupta' Soumyasri . . 5 Fragai Marco . . 6 Luchinat Claudio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 458 "13C chemical shifts" 417 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2013-01-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and dynamics of human S100A14.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23197251 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bertini Ivano . . 2 Borsi Valentina . . 3 Cerofolini Linda . . 4 'Das Gupta' Soumyasri . . 5 Fragai Marco . . 6 Luchinat Claudio . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Journal_volume 18 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 183 _Page_last 194 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human S100A14' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human S100A14, 1' $entity 'human S100A14, 2' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11677.180 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MGQCRSANAEDAQEFSDVER AIETLIKNFHQYSVEGGKET LTPSELRDLVTQQLPHLMPS NCGLEEKIANLGSCNDSKLE FRSFWELIGEAAKSVKLERP VRGH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 GLN 4 CYS 5 ARG 6 SER 7 ALA 8 ASN 9 ALA 10 GLU 11 ASP 12 ALA 13 GLN 14 GLU 15 PHE 16 SER 17 ASP 18 VAL 19 GLU 20 ARG 21 ALA 22 ILE 23 GLU 24 THR 25 LEU 26 ILE 27 LYS 28 ASN 29 PHE 30 HIS 31 GLN 32 TYR 33 SER 34 VAL 35 GLU 36 GLY 37 GLY 38 LYS 39 GLU 40 THR 41 LEU 42 THR 43 PRO 44 SER 45 GLU 46 LEU 47 ARG 48 ASP 49 LEU 50 VAL 51 THR 52 GLN 53 GLN 54 LEU 55 PRO 56 HIS 57 LEU 58 MET 59 PRO 60 SER 61 ASN 62 CYS 63 GLY 64 LEU 65 GLU 66 GLU 67 LYS 68 ILE 69 ALA 70 ASN 71 LEU 72 GLY 73 SER 74 CYS 75 ASN 76 ASP 77 SER 78 LYS 79 LEU 80 GLU 81 PHE 82 ARG 83 SER 84 PHE 85 TRP 86 GLU 87 LEU 88 ILE 89 GLY 90 GLU 91 ALA 92 ALA 93 LYS 94 SER 95 VAL 96 LYS 97 LEU 98 GLU 99 ARG 100 PRO 101 VAL 102 ARG 103 GLY 104 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2M0R "Solution Structure And Dynamics Of Human S100a14" 100.00 104 100.00 100.00 4.23e-70 GB AAG01893 "S100-type calcium binding protein A14 [Homo sapiens]" 100.00 104 100.00 100.00 4.23e-70 GB AAH05019 "S100 calcium binding protein A14 [Homo sapiens]" 100.00 104 100.00 100.00 4.23e-70 GB AAM19206 "S100 calcium binding protein A14 [Homo sapiens]" 100.00 104 100.00 100.00 4.23e-70 GB ADQ32442 "S100 calcium binding protein A14 [synthetic construct]" 100.00 104 100.00 100.00 4.23e-70 GB AIC52003 "S100A14, partial [synthetic construct]" 100.00 104 100.00 100.00 4.23e-70 REF NP_001177097 "protein S100-A14 [Sus scrofa]" 99.04 104 98.06 98.06 5.03e-67 REF NP_065723 "protein S100-A14 [Homo sapiens]" 100.00 104 100.00 100.00 4.23e-70 REF XP_001139808 "PREDICTED: protein S100-A14 [Pan troglodytes]" 99.04 104 100.00 100.00 4.52e-69 REF XP_001140053 "PREDICTED: protein S100-A14 [Pan troglodytes]" 99.04 104 100.00 100.00 4.52e-69 REF XP_002760048 "PREDICTED: protein S100-A14, partial [Callithrix jacchus]" 65.38 71 98.53 100.00 9.56e-41 SP Q9HCY8 "RecName: Full=Protein S100-A14; AltName: Full=S100 calcium-binding protein A14; Short=S114" 100.00 104 100.00 100.00 4.23e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pET21a 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 $entity . mM . 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' MES 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 11 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 2 loop_ _Vendor _Address _Electronic_address '(CARA) Keller, R.L.J.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CING _Saveframe_category software _Name CING _Version . loop_ _Vendor _Address _Electronic_address '(CING) Vuister, G.W.' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_CON_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_2D_CACO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACO' _Sample_label $sample_1 save_ save_2D_CBCACO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCACO' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 0.2 . M pH 6.5 . pH pressure 1 . atm temperature 310 . 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' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D CON' '2D CACO' '2D CBCACO' '2D 1H-1H 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 'human S100A14, 1' _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 5 5 ARG H H 8.57 0.02 1 2 5 5 ARG HA H 4.05 0.02 1 3 5 5 ARG C C 173.8 0.3 1 4 5 5 ARG CA C 56.0 0.3 1 5 5 5 ARG CB C 30.7 0.3 1 6 5 5 ARG CG C 26.9 0.3 1 7 5 5 ARG CD C 43.2 0.3 1 8 5 5 ARG N N 124.1 0.3 1 9 6 6 SER H H 8.37 0.02 1 10 6 6 SER HA H 4.51 0.02 1 11 6 6 SER HB2 H 3.96 0.02 2 12 6 6 SER HB3 H 3.92 0.02 2 13 6 6 SER C C 174.1 0.3 1 14 6 6 SER CA C 58.0 0.3 1 15 6 6 SER CB C 63.7 0.3 1 16 6 6 SER N N 117.5 0.3 1 17 7 7 ALA H H 8.41 0.02 1 18 7 7 ALA HA H 4.40 0.02 1 19 7 7 ALA HB H 1.46 0.02 1 20 7 7 ALA C C 177.2 0.3 1 21 7 7 ALA CA C 52.6 0.3 1 22 7 7 ALA CB C 19.0 0.3 1 23 7 7 ALA N N 125.9 0.3 1 24 8 8 ASN H H 8.36 0.02 1 25 8 8 ASN HA H 4.77 0.02 1 26 8 8 ASN HB2 H 2.91 0.02 2 27 8 8 ASN HB3 H 2.81 0.02 2 28 8 8 ASN HD21 H 7.57 0.02 1 29 8 8 ASN HD22 H 6.87 0.02 1 30 8 8 ASN C C 174.9 0.3 1 31 8 8 ASN CA C 52.9 0.3 1 32 8 8 ASN CB C 38.8 0.3 1 33 8 8 ASN CG C 177.0 0.3 1 34 8 8 ASN N N 117.4 0.3 1 35 8 8 ASN ND2 N 112.3 0.3 1 36 9 9 ALA H H 8.27 0.02 1 37 9 9 ALA HA H 4.35 0.02 1 38 9 9 ALA HB H 1.47 0.02 1 39 9 9 ALA C C 177.8 0.3 1 40 9 9 ALA CA C 52.7 0.3 1 41 9 9 ALA CB C 18.9 0.3 1 42 9 9 ALA N N 124.4 0.3 1 43 10 10 GLU H H 8.47 0.02 1 44 10 10 GLU HA H 4.31 0.02 1 45 10 10 GLU HB2 H 2.04 0.02 2 46 10 10 GLU HB3 H 1.91 0.02 2 47 10 10 GLU C C 176.4 0.3 1 48 10 10 GLU CA C 56.9 0.3 1 49 10 10 GLU CB C 29.6 0.3 1 50 10 10 GLU CG C 36.2 0.3 1 51 10 10 GLU CD C 183.8 0.3 1 52 10 10 GLU N N 119.3 0.3 1 53 11 11 ASP H H 8.20 0.02 1 54 11 11 ASP HA H 4.61 0.02 1 55 11 11 ASP C C 176.1 0.3 1 56 11 11 ASP CA C 54.3 0.3 1 57 11 11 ASP CB C 40.8 0.3 1 58 11 11 ASP CG C 179.9 0.3 1 59 11 11 ASP N N 120.6 0.3 1 60 12 12 ALA H H 8.07 0.02 1 61 12 12 ALA HA H 4.09 0.02 1 62 12 12 ALA HB H 1.37 0.02 1 63 12 12 ALA C C 177.8 0.3 1 64 12 12 ALA CA C 52.5 0.3 1 65 12 12 ALA CB C 18.8 0.3 1 66 12 12 ALA N N 123.8 0.3 1 67 13 13 GLN H H 8.23 0.02 1 68 13 13 GLN HA H 4.27 0.02 1 69 13 13 GLN HB2 H 2.02 0.02 2 70 13 13 GLN HB3 H 1.95 0.02 2 71 13 13 GLN HG2 H 2.37 0.02 2 72 13 13 GLN HG3 H 2.46 0.02 2 73 13 13 GLN C C 175.7 0.3 1 74 13 13 GLN CA C 55.9 0.3 1 75 13 13 GLN CB C 29.1 0.3 1 76 13 13 GLN CG C 33.6 0.3 1 77 13 13 GLN CD C 180.4 0.3 1 78 13 13 GLN N N 118.5 0.3 1 79 14 14 GLU H H 8.10 0.02 1 80 14 14 GLU HA H 4.30 0.02 1 81 14 14 GLU HB2 H 2.05 0.02 2 82 14 14 GLU HB3 H 1.91 0.02 2 83 14 14 GLU HG2 H 2.37 0.02 2 84 14 14 GLU HG3 H 2.22 0.02 2 85 14 14 GLU C C 175.8 0.3 1 86 14 14 GLU CA C 55.8 0.3 1 87 14 14 GLU CB C 29.9 0.3 1 88 14 14 GLU CG C 36.1 0.3 1 89 14 14 GLU CD C 183.6 0.3 1 90 14 14 GLU N N 120.6 0.3 1 91 15 15 PHE H H 8.03 0.02 1 92 15 15 PHE HA H 4.88 0.02 1 93 15 15 PHE HB2 H 3.46 0.02 2 94 15 15 PHE HB3 H 3.09 0.02 2 95 15 15 PHE HZ H 7.35 0.02 1 96 15 15 PHE C C 176.9 0.3 1 97 15 15 PHE CA C 55.3 0.3 1 98 15 15 PHE CB C 39.3 0.3 1 99 15 15 PHE N N 121.1 0.3 1 100 16 16 SER H H 9.53 0.02 1 101 16 16 SER HA H 4.85 0.02 1 102 16 16 SER C C 174.8 0.3 1 103 16 16 SER CA C 57.0 0.3 1 104 16 16 SER CB C 65.6 0.3 1 105 16 16 SER N N 119.4 0.3 1 106 17 17 ASP H H 9.27 0.02 1 107 17 17 ASP HA H 4.55 0.02 1 108 17 17 ASP HB2 H 2.92 0.02 2 109 17 17 ASP HB3 H 2.80 0.02 2 110 17 17 ASP C C 179.7 0.3 1 111 17 17 ASP CA C 58.0 0.3 1 112 17 17 ASP CB C 39.5 0.3 1 113 17 17 ASP N N 121.3 0.3 1 114 18 18 VAL H H 8.23 0.02 1 115 18 18 VAL HA H 3.68 0.02 1 116 18 18 VAL HB H 2.28 0.02 1 117 18 18 VAL HG1 H 1.15 0.02 1 118 18 18 VAL HG2 H 0.93 0.02 1 119 18 18 VAL C C 176.9 0.3 1 120 18 18 VAL CA C 66.5 0.3 1 121 18 18 VAL CB C 31.9 0.3 1 122 18 18 VAL CG1 C 24.3 0.3 1 123 18 18 VAL CG2 C 21.0 0.3 1 124 18 18 VAL N N 120.6 0.3 1 125 19 19 GLU H H 8.18 0.02 1 126 19 19 GLU HA H 3.74 0.02 1 127 19 19 GLU HB2 H 1.98 0.02 2 128 19 19 GLU HB3 H 1.52 0.02 2 129 19 19 GLU C C 178.6 0.3 1 130 19 19 GLU CA C 60.0 0.3 1 131 19 19 GLU CB C 28.7 0.3 1 132 19 19 GLU CG C 39.3 0.3 1 133 19 19 GLU N N 121.0 0.3 1 134 20 20 ARG H H 8.92 0.02 1 135 20 20 ARG HA H 4.30 0.02 1 136 20 20 ARG HG2 H 2.06 0.02 2 137 20 20 ARG HG3 H 1.90 0.02 2 138 20 20 ARG HD2 H 3.47 0.02 2 139 20 20 ARG HD3 H 3.34 0.02 2 140 20 20 ARG C C 178.7 0.3 1 141 20 20 ARG CA C 59.1 0.3 1 142 20 20 ARG CB C 29.7 0.3 1 143 20 20 ARG CG C 28.5 0.3 1 144 20 20 ARG CD C 43.1 0.3 1 145 20 20 ARG N N 118.1 0.3 1 146 21 21 ALA H H 8.06 0.02 1 147 21 21 ALA HA H 4.42 0.02 1 148 21 21 ALA HB H 1.88 0.02 1 149 21 21 ALA C C 179.3 0.3 1 150 21 21 ALA CA C 55.2 0.3 1 151 21 21 ALA CB C 17.9 0.3 1 152 21 21 ALA N N 123.8 0.3 1 153 22 22 ILE H H 8.01 0.02 1 154 22 22 ILE HA H 3.72 0.02 1 155 22 22 ILE HB H 1.96 0.02 1 156 22 22 ILE HG2 H 0.78 0.02 1 157 22 22 ILE HD1 H 0.74 0.02 1 158 22 22 ILE C C 177.5 0.3 1 159 22 22 ILE CA C 66.0 0.3 1 160 22 22 ILE CB C 37.4 0.3 1 161 22 22 ILE CG1 C 29.3 0.3 1 162 22 22 ILE CG2 C 16.9 0.3 1 163 22 22 ILE CD1 C 14.8 0.3 1 164 22 22 ILE N N 118.2 0.3 1 165 23 23 GLU H H 8.45 0.02 1 166 23 23 GLU HA H 3.96 0.02 1 167 23 23 GLU HG2 H 2.25 0.02 2 168 23 23 GLU HG3 H 2.20 0.02 2 169 23 23 GLU C C 178.0 0.3 1 170 23 23 GLU CA C 60.3 0.3 1 171 23 23 GLU CB C 29.5 0.3 1 172 23 23 GLU CG C 36.5 0.3 1 173 23 23 GLU N N 120.1 0.3 1 174 24 24 THR H H 8.72 0.02 1 175 24 24 THR HA H 4.01 0.02 1 176 24 24 THR HB H 4.01 0.02 1 177 24 24 THR HG2 H 1.25 0.02 1 178 24 24 THR C C 177.0 0.3 1 179 24 24 THR CA C 67.1 0.3 1 180 24 24 THR CB C 68.2 0.3 1 181 24 24 THR CG2 C 21.3 0.3 1 182 24 24 THR N N 117.3 0.3 1 183 25 25 LEU H H 8.15 0.02 1 184 25 25 LEU HA H 4.28 0.02 1 185 25 25 LEU HG H 2.22 0.02 1 186 25 25 LEU HD1 H 1.09 0.02 1 187 25 25 LEU HD2 H 1.16 0.02 1 188 25 25 LEU C C 178.2 0.3 1 189 25 25 LEU CA C 59.3 0.3 1 190 25 25 LEU CB C 41.7 0.3 1 191 25 25 LEU CG C 26.4 0.3 1 192 25 25 LEU CD1 C 26.3 0.3 1 193 25 25 LEU CD2 C 24.5 0.3 1 194 25 25 LEU N N 123.4 0.3 1 195 26 26 ILE H H 8.51 0.02 1 196 26 26 ILE HA H 4.00 0.02 1 197 26 26 ILE HB H 2.01 0.02 1 198 26 26 ILE HG12 H 1.60 0.02 2 199 26 26 ILE HG13 H 1.20 0.02 2 200 26 26 ILE HG2 H 0.98 0.02 1 201 26 26 ILE HD1 H 0.68 0.02 1 202 26 26 ILE C C 177.9 0.3 1 203 26 26 ILE CA C 64.1 0.3 1 204 26 26 ILE CB C 37.3 0.3 1 205 26 26 ILE CG1 C 28.3 0.3 1 206 26 26 ILE CG2 C 17.5 0.3 1 207 26 26 ILE CD1 C 12.9 0.3 1 208 26 26 ILE N N 119.5 0.3 1 209 27 27 LYS H H 9.00 0.02 1 210 27 27 LYS HA H 4.15 0.02 1 211 27 27 LYS HG2 H 1.75 0.02 2 212 27 27 LYS HG3 H 1.55 0.02 2 213 27 27 LYS C C 179.6 0.3 1 214 27 27 LYS CA C 60.1 0.3 1 215 27 27 LYS CB C 32.0 0.3 1 216 27 27 LYS CG C 25.7 0.3 1 217 27 27 LYS CD C 29.7 0.3 1 218 27 27 LYS CE C 41.8 0.3 1 219 27 27 LYS N N 120.5 0.3 1 220 28 28 ASN H H 7.99 0.02 1 221 28 28 ASN HA H 4.56 0.02 1 222 28 28 ASN HB2 H 2.96 0.02 2 223 28 28 ASN HB3 H 2.48 0.02 2 224 28 28 ASN HD21 H 7.62 0.02 1 225 28 28 ASN HD22 H 7.25 0.02 1 226 28 28 ASN C C 176.0 0.3 1 227 28 28 ASN CA C 57.7 0.3 1 228 28 28 ASN CB C 40.3 0.3 1 229 28 28 ASN N N 117.3 0.3 1 230 28 28 ASN ND2 N 110.2 0.3 1 231 29 29 PHE H H 7.99 0.02 1 232 29 29 PHE HA H 3.91 0.02 1 233 29 29 PHE HB2 H 3.33 0.02 2 234 29 29 PHE HB3 H 2.67 0.02 2 235 29 29 PHE HZ H 7.27 0.02 1 236 29 29 PHE C C 176.2 0.3 1 237 29 29 PHE CA C 61.2 0.3 1 238 29 29 PHE CB C 38.6 0.3 1 239 29 29 PHE N N 119.1 0.3 1 240 30 30 HIS H H 8.18 0.02 1 241 30 30 HIS HA H 4.32 0.02 1 242 30 30 HIS HD2 H 7.21 0.02 1 243 30 30 HIS HE1 H 7.09 0.02 1 244 30 30 HIS C C 177.4 0.3 1 245 30 30 HIS CA C 58.5 0.3 1 246 30 30 HIS CB C 29.6 0.3 1 247 30 30 HIS N N 114.7 0.3 1 248 31 31 GLN H H 8.28 0.02 1 249 31 31 GLN HA H 4.08 0.02 1 250 31 31 GLN HE21 H 7.45 0.02 1 251 31 31 GLN HE22 H 6.80 0.02 1 252 31 31 GLN C C 176.6 0.3 1 253 31 31 GLN CA C 57.8 0.3 1 254 31 31 GLN CB C 28.4 0.3 1 255 31 31 GLN CG C 33.5 0.3 1 256 31 31 GLN N N 118.5 0.3 1 257 31 31 GLN NE2 N 111.5 0.3 1 258 32 32 TYR H H 7.41 0.02 1 259 32 32 TYR HA H 4.21 0.02 1 260 32 32 TYR HB2 H 3.11 0.02 2 261 32 32 TYR HB3 H 2.70 0.02 2 262 32 32 TYR C C 174.8 0.3 1 263 32 32 TYR CA C 59.7 0.3 1 264 32 32 TYR CB C 38.7 0.3 1 265 32 32 TYR N N 115.7 0.3 1 266 33 33 SER H H 7.26 0.02 1 267 33 33 SER HA H 4.53 0.02 1 268 33 33 SER C C 175.0 0.3 1 269 33 33 SER CA C 57.2 0.3 1 270 33 33 SER CB C 63.2 0.3 1 271 33 33 SER N N 114.0 0.3 1 272 34 34 VAL H H 8.49 0.02 1 273 34 34 VAL HA H 4.01 0.02 1 274 34 34 VAL HB H 2.18 0.02 1 275 34 34 VAL HG1 H 1.04 0.02 1 276 34 34 VAL HG2 H 0.99 0.02 1 277 34 34 VAL C C 177.8 0.3 1 278 34 34 VAL CA C 64.4 0.3 1 279 34 34 VAL CB C 32.1 0.3 1 280 34 34 VAL CG1 C 21.4 0.3 1 281 34 34 VAL N N 126.6 0.3 1 282 35 35 GLU H H 8.98 0.02 1 283 35 35 GLU HA H 4.25 0.02 1 284 35 35 GLU HB2 H 2.11 0.02 2 285 35 35 GLU HB3 H 2.05 0.02 2 286 35 35 GLU C C 177.8 0.3 1 287 35 35 GLU CA C 57.5 0.3 1 288 35 35 GLU CB C 29.8 0.3 1 289 35 35 GLU CG C 36.4 0.3 1 290 35 35 GLU N N 122.1 0.3 1 291 36 36 GLY H H 8.49 0.02 1 292 36 36 GLY C C 175.0 0.3 1 293 36 36 GLY CA C 45.3 0.3 1 294 36 36 GLY N N 108.5 0.3 1 295 37 37 GLY H H 8.14 0.02 1 296 37 37 GLY C C 174.1 0.3 1 297 37 37 GLY CA C 45.8 0.3 1 298 37 37 GLY N N 108.7 0.3 1 299 38 38 LYS H H 8.05 0.02 1 300 38 38 LYS HA H 4.47 0.02 1 301 38 38 LYS HG2 H 1.52 0.02 2 302 38 38 LYS HG3 H 1.45 0.02 2 303 38 38 LYS HD2 H 1.74 0.02 2 304 38 38 LYS HD3 H 1.68 0.02 2 305 38 38 LYS C C 176.0 0.3 1 306 38 38 LYS CA C 56.1 0.3 1 307 38 38 LYS CB C 32.7 0.3 1 308 38 38 LYS CG C 24.6 0.3 1 309 38 38 LYS CD C 28.9 0.3 1 310 38 38 LYS CE C 42.0 0.3 1 311 38 38 LYS N N 118.0 0.3 1 312 39 39 GLU H H 8.63 0.02 1 313 39 39 GLU HA H 4.56 0.02 1 314 39 39 GLU HB2 H 2.38 0.02 2 315 39 39 GLU HB3 H 2.19 0.02 2 316 39 39 GLU HG2 H 2.42 0.02 2 317 39 39 GLU HG3 H 2.33 0.02 2 318 39 39 GLU C C 175.6 0.3 1 319 39 39 GLU CA C 56.8 0.3 1 320 39 39 GLU CB C 30.2 0.3 1 321 39 39 GLU CG C 36.4 0.3 1 322 39 39 GLU N N 118.1 0.3 1 323 40 40 THR H H 7.49 0.02 1 324 40 40 THR HA H 5.16 0.02 1 325 40 40 THR HB H 4.15 0.02 1 326 40 40 THR HG2 H 1.21 0.02 1 327 40 40 THR C C 173.4 0.3 1 328 40 40 THR CA C 59.3 0.3 1 329 40 40 THR CB C 72.1 0.3 1 330 40 40 THR CG2 C 21.8 0.3 1 331 40 40 THR N N 108.1 0.3 1 332 41 41 LEU H H 8.66 0.02 1 333 41 41 LEU HA H 5.04 0.02 1 334 41 41 LEU HB2 H 1.73 0.02 2 335 41 41 LEU HB3 H 1.50 0.02 2 336 41 41 LEU HG H 1.24 0.02 1 337 41 41 LEU HD1 H 0.58 0.02 1 338 41 41 LEU HD2 H 0.68 0.02 1 339 41 41 LEU C C 177.0 0.3 1 340 41 41 LEU CA C 53.3 0.3 1 341 41 41 LEU CB C 45.3 0.3 1 342 41 41 LEU CG C 26.7 0.3 1 343 41 41 LEU CD1 C 26.5 0.3 1 344 41 41 LEU CD2 C 23.1 0.3 1 345 41 41 LEU N N 120.7 0.3 1 346 42 42 THR H H 9.13 0.02 1 347 42 42 THR HA H 5.00 0.02 1 348 42 42 THR HB H 4.85 0.02 1 349 42 42 THR HG2 H 1.40 0.02 1 350 42 42 THR C C 174.1 0.3 1 351 42 42 THR CA C 59.8 0.3 1 352 42 42 THR CB C 68.1 0.3 1 353 42 42 THR CG2 C 21.7 0.3 1 354 42 42 THR N N 113.5 0.3 1 355 43 43 PRO HA H 4.15 0.02 1 356 43 43 PRO HB2 H 2.41 0.02 2 357 43 43 PRO HB3 H 2.02 0.02 2 358 43 43 PRO HG2 H 2.37 0.02 2 359 43 43 PRO HG3 H 2.24 0.02 2 360 43 43 PRO HD2 H 4.04 0.02 2 361 43 43 PRO HD3 H 3.93 0.02 2 362 43 43 PRO C C 178.6 0.3 1 363 43 43 PRO CA C 66.2 0.3 1 364 43 43 PRO CB C 31.7 0.3 1 365 43 43 PRO CG C 28.6 0.3 1 366 43 43 PRO CD C 50.0 0.3 1 367 44 44 SER H H 8.09 0.02 1 368 44 44 SER HA H 4.17 0.02 1 369 44 44 SER C C 176.2 0.3 1 370 44 44 SER CA C 61.5 0.3 1 371 44 44 SER CB C 62.2 0.3 1 372 44 44 SER N N 111.6 0.3 1 373 45 45 GLU H H 7.70 0.02 1 374 45 45 GLU HA H 4.26 0.02 1 375 45 45 GLU HG2 H 2.51 0.02 2 376 45 45 GLU HG3 H 2.43 0.02 2 377 45 45 GLU C C 179.0 0.3 1 378 45 45 GLU CA C 59.1 0.3 1 379 45 45 GLU CB C 29.7 0.3 1 380 45 45 GLU CG C 36.1 0.3 1 381 45 45 GLU N N 123.9 0.3 1 382 46 46 LEU H H 8.40 0.02 1 383 46 46 LEU HA H 4.08 0.02 1 384 46 46 LEU HB2 H 2.00 0.02 2 385 46 46 LEU HB3 H 1.47 0.02 2 386 46 46 LEU HG H 1.60 0.02 1 387 46 46 LEU HD1 H 0.97 0.02 1 388 46 46 LEU HD2 H 1.08 0.02 1 389 46 46 LEU C C 177.6 0.3 1 390 46 46 LEU CA C 57.3 0.3 1 391 46 46 LEU CB C 40.9 0.3 1 392 46 46 LEU CG C 26.6 0.3 1 393 46 46 LEU CD1 C 26.4 0.3 1 394 46 46 LEU CD2 C 23.8 0.3 1 395 46 46 LEU N N 118.9 0.3 1 396 47 47 ARG H H 8.26 0.02 1 397 47 47 ARG HA H 3.77 0.02 1 398 47 47 ARG HB2 H 2.16 0.02 2 399 47 47 ARG HB3 H 1.95 0.02 2 400 47 47 ARG HD2 H 3.26 0.02 2 401 47 47 ARG HD3 H 3.07 0.02 2 402 47 47 ARG C C 178.9 0.3 1 403 47 47 ARG CA C 60.0 0.3 1 404 47 47 ARG CB C 29.0 0.3 1 405 47 47 ARG CG C 27.1 0.3 1 406 47 47 ARG CD C 43.1 0.3 1 407 47 47 ARG N N 119.3 0.3 1 408 48 48 ASP H H 8.16 0.02 1 409 48 48 ASP HA H 4.43 0.02 1 410 48 48 ASP HB2 H 3.08 0.02 2 411 48 48 ASP HB3 H 2.81 0.02 2 412 48 48 ASP C C 176.7 0.3 1 413 48 48 ASP CA C 57.5 0.3 1 414 48 48 ASP CB C 39.4 0.3 1 415 48 48 ASP CG C 179.1 0.3 1 416 48 48 ASP N N 122.3 0.3 1 417 49 49 LEU H H 7.98 0.02 1 418 49 49 LEU HA H 3.17 0.02 1 419 49 49 LEU HB2 H 1.75 0.02 2 420 49 49 LEU HB3 H 1.09 0.02 2 421 49 49 LEU HG H 1.24 0.02 1 422 49 49 LEU HD1 H 0.68 0.02 1 423 49 49 LEU HD2 H 0.65 0.02 1 424 49 49 LEU C C 179.1 0.3 1 425 49 49 LEU CA C 59.0 0.3 1 426 49 49 LEU CB C 41.3 0.3 1 427 49 49 LEU CG C 27.6 0.3 1 428 49 49 LEU CD1 C 25.6 0.3 1 429 49 49 LEU CD2 C 24.6 0.3 1 430 49 49 LEU N N 122.6 0.3 1 431 50 50 VAL H H 8.39 0.02 1 432 50 50 VAL HA H 3.55 0.02 1 433 50 50 VAL HB H 2.18 0.02 1 434 50 50 VAL HG1 H 1.05 0.02 1 435 50 50 VAL HG2 H 1.01 0.02 1 436 50 50 VAL C C 178.8 0.3 1 437 50 50 VAL CA C 66.4 0.3 1 438 50 50 VAL CB C 31.5 0.3 1 439 50 50 VAL CG1 C 22.4 0.3 1 440 50 50 VAL CG2 C 22.2 0.3 1 441 50 50 VAL N N 118.2 0.3 1 442 51 51 THR H H 8.48 0.02 1 443 51 51 THR HA H 3.99 0.02 1 444 51 51 THR HB H 4.35 0.02 1 445 51 51 THR HG2 H 1.32 0.02 1 446 51 51 THR C C 176.0 0.3 1 447 51 51 THR CA C 65.8 0.3 1 448 51 51 THR CB C 68.9 0.3 1 449 51 51 THR CG2 C 21.3 0.3 1 450 51 51 THR N N 115.0 0.3 1 451 52 52 GLN H H 8.18 0.02 1 452 52 52 GLN HA H 4.25 0.02 1 453 52 52 GLN HB2 H 2.32 0.02 2 454 52 52 GLN HB3 H 2.22 0.02 2 455 52 52 GLN HG2 H 2.84 0.02 2 456 52 52 GLN HG3 H 2.60 0.02 2 457 52 52 GLN C C 178.3 0.3 1 458 52 52 GLN CA C 57.8 0.3 1 459 52 52 GLN CB C 28.5 0.3 1 460 52 52 GLN CG C 34.1 0.3 1 461 52 52 GLN CD C 181.0 0.3 1 462 52 52 GLN N N 116.4 0.3 1 463 53 53 GLN H H 8.49 0.02 1 464 53 53 GLN HA H 4.85 0.02 1 465 53 53 GLN HB2 H 2.28 0.02 2 466 53 53 GLN HB3 H 2.03 0.02 2 467 53 53 GLN HG2 H 2.68 0.02 2 468 53 53 GLN HG3 H 2.59 0.02 2 469 53 53 GLN HE21 H 7.20 0.02 1 470 53 53 GLN HE22 H 6.77 0.02 1 471 53 53 GLN C C 176.9 0.3 1 472 53 53 GLN CA C 55.0 0.3 1 473 53 53 GLN CB C 28.4 0.3 1 474 53 53 GLN CG C 32.1 0.3 1 475 53 53 GLN N N 112.1 0.3 1 476 53 53 GLN NE2 N 110.9 0.3 1 477 54 54 LEU H H 7.92 0.02 1 478 54 54 LEU HA H 5.25 0.02 1 479 54 54 LEU HB2 H 1.96 0.02 2 480 54 54 LEU HB3 H 1.74 0.02 2 481 54 54 LEU HG H 1.57 0.02 1 482 54 54 LEU HD1 H 0.86 0.02 1 483 54 54 LEU HD2 H 0.82 0.02 1 484 54 54 LEU C C 176.9 0.3 1 485 54 54 LEU CA C 53.9 0.3 1 486 54 54 LEU CB C 42.1 0.3 1 487 54 54 LEU CG C 26.8 0.3 1 488 54 54 LEU CD1 C 24.7 0.3 1 489 54 54 LEU CD2 C 23.3 0.3 1 490 54 54 LEU N N 119.8 0.3 1 491 55 55 PRO HA H 4.47 0.02 1 492 55 55 PRO HB2 H 2.20 0.02 2 493 55 55 PRO HB3 H 1.58 0.02 2 494 55 55 PRO HG2 H 1.95 0.02 2 495 55 55 PRO HG3 H 1.21 0.02 2 496 55 55 PRO HD2 H 3.53 0.02 2 497 55 55 PRO HD3 H 3.38 0.02 2 498 55 55 PRO C C 178.3 0.3 1 499 55 55 PRO CA C 65.3 0.3 1 500 55 55 PRO CB C 30.7 0.3 1 501 55 55 PRO CG C 27.0 0.3 1 502 55 55 PRO CD C 49.8 0.3 1 503 56 56 HIS H H 9.77 0.02 1 504 56 56 HIS HA H 4.59 0.02 1 505 56 56 HIS HB2 H 3.46 0.02 2 506 56 56 HIS HB3 H 3.01 0.02 2 507 56 56 HIS HD1 H 7.47 0.02 1 508 56 56 HIS HE1 H 7.13 0.02 1 509 56 56 HIS C C 176.3 0.3 1 510 56 56 HIS CA C 57.8 0.3 1 511 56 56 HIS CB C 28.3 0.3 1 512 56 56 HIS N N 116.5 0.3 1 513 57 57 LEU H H 7.83 0.02 1 514 57 57 LEU HA H 4.33 0.02 1 515 57 57 LEU HB2 H 1.99 0.02 2 516 57 57 LEU HB3 H 1.55 0.02 2 517 57 57 LEU HG H 1.74 0.02 1 518 57 57 LEU HD1 H 0.77 0.02 1 519 57 57 LEU HD2 H 0.75 0.02 1 520 57 57 LEU C C 176.4 0.3 1 521 57 57 LEU CA C 55.4 0.3 1 522 57 57 LEU CB C 42.5 0.3 1 523 57 57 LEU CG C 26.6 0.3 1 524 57 57 LEU CD1 C 25.1 0.3 1 525 57 57 LEU CD2 C 22.4 0.3 1 526 57 57 LEU N N 116.6 0.3 1 527 58 58 MET H H 7.97 0.02 1 528 58 58 MET HA H 4.54 0.02 1 529 58 58 MET HB2 H 2.42 0.02 2 530 58 58 MET HB3 H 1.86 0.02 2 531 58 58 MET HE H 1.96 0.02 1 532 58 58 MET C C 171.6 0.3 1 533 58 58 MET CA C 53.5 0.3 1 534 58 58 MET CB C 32.7 0.3 1 535 58 58 MET CG C 28.9 0.3 1 536 58 58 MET CE C 17.1 0.3 1 537 58 58 MET N N 118.0 0.3 1 538 59 59 PRO HA H 4.45 0.02 1 539 59 59 PRO HB2 H 2.37 0.02 2 540 59 59 PRO HB3 H 2.04 0.02 2 541 59 59 PRO HD2 H 3.52 0.02 2 542 59 59 PRO HD3 H 3.44 0.02 2 543 59 59 PRO C C 177.4 0.3 1 544 59 59 PRO CA C 63.1 0.3 1 545 59 59 PRO CB C 31.9 0.3 1 546 59 59 PRO CG C 27.3 0.3 1 547 59 59 PRO CD C 49.9 0.3 1 548 60 60 SER H H 8.36 0.02 1 549 60 60 SER HA H 4.34 0.02 1 550 60 60 SER HB2 H 4.06 0.02 2 551 60 60 SER HB3 H 3.99 0.02 2 552 60 60 SER C C 174.7 0.3 1 553 60 60 SER CA C 59.1 0.3 1 554 60 60 SER CB C 63.2 0.3 1 555 60 60 SER N N 114.9 0.3 1 556 61 61 ASN H H 7.99 0.02 1 557 61 61 ASN HA H 4.81 0.02 1 558 61 61 ASN C C 175.5 0.3 1 559 61 61 ASN CA C 53.0 0.3 1 560 61 61 ASN CB C 37.9 0.3 1 561 61 61 ASN CG C 177.3 0.3 1 562 61 61 ASN N N 120.8 0.3 1 563 62 62 CYS H H 8.26 0.02 1 564 62 62 CYS HA H 4.59 0.02 1 565 62 62 CYS HB2 H 3.09 0.02 2 566 62 62 CYS HB3 H 3.03 0.02 2 567 62 62 CYS C C 175.3 0.3 1 568 62 62 CYS CA C 59.2 0.3 1 569 62 62 CYS CB C 27.4 0.3 1 570 62 62 CYS N N 117.8 0.3 1 571 63 63 GLY H H 8.52 0.02 1 572 63 63 GLY C C 175.6 0.3 1 573 63 63 GLY CA C 46.3 0.3 1 574 63 63 GLY N N 111.3 0.3 1 575 64 64 LEU H H 7.91 0.02 1 576 64 64 LEU HA H 4.05 0.02 1 577 64 64 LEU HB2 H 1.77 0.02 2 578 64 64 LEU HB3 H 1.63 0.02 2 579 64 64 LEU HG H 1.62 0.02 1 580 64 64 LEU HD1 H 0.95 0.02 1 581 64 64 LEU HD2 H 0.83 0.02 1 582 64 64 LEU C C 177.9 0.3 1 583 64 64 LEU CA C 57.6 0.3 1 584 64 64 LEU CB C 42.0 0.3 1 585 64 64 LEU CG C 26.7 0.3 1 586 64 64 LEU CD1 C 24.4 0.3 1 587 64 64 LEU CD2 C 23.7 0.3 1 588 64 64 LEU N N 122.4 0.3 1 589 65 65 GLU H H 8.66 0.02 1 590 65 65 GLU HA H 3.91 0.02 1 591 65 65 GLU HB2 H 2.08 0.02 2 592 65 65 GLU HB3 H 1.97 0.02 2 593 65 65 GLU C C 179.1 0.3 1 594 65 65 GLU CA C 60.0 0.3 1 595 65 65 GLU CB C 28.4 0.3 1 596 65 65 GLU CG C 36.2 0.3 1 597 65 65 GLU CD C 183.3 0.3 1 598 65 65 GLU N N 117.9 0.3 1 599 66 66 GLU H H 8.22 0.02 1 600 66 66 GLU HA H 4.12 0.02 1 601 66 66 GLU HB2 H 2.14 0.02 2 602 66 66 GLU HB3 H 2.08 0.02 2 603 66 66 GLU C C 178.2 0.3 1 604 66 66 GLU CA C 59.1 0.3 1 605 66 66 GLU CB C 29.1 0.3 1 606 66 66 GLU CG C 36.3 0.3 1 607 66 66 GLU CD C 182.1 0.3 1 608 66 66 GLU N N 120.0 0.3 1 609 67 67 LYS H H 7.78 0.02 1 610 67 67 LYS HA H 4.14 0.02 1 611 67 67 LYS HB2 H 2.00 0.02 2 612 67 67 LYS HB3 H 1.87 0.02 2 613 67 67 LYS HG2 H 1.50 0.02 2 614 67 67 LYS HG3 H 1.61 0.02 2 615 67 67 LYS HD2 H 1.69 0.02 2 616 67 67 LYS HD3 H 1.62 0.02 2 617 67 67 LYS C C 179.4 0.3 1 618 67 67 LYS CA C 58.9 0.3 1 619 67 67 LYS CB C 32.1 0.3 1 620 67 67 LYS CG C 25.0 0.3 1 621 67 67 LYS CD C 28.9 0.3 1 622 67 67 LYS CE C 41.9 0.3 1 623 67 67 LYS N N 119.3 0.3 1 624 68 68 ILE H H 8.23 0.02 1 625 68 68 ILE HA H 3.72 0.02 1 626 68 68 ILE HB H 1.97 0.02 1 627 68 68 ILE HG12 H 1.80 0.02 2 628 68 68 ILE HG13 H 1.63 0.02 2 629 68 68 ILE HG2 H 0.97 0.02 1 630 68 68 ILE HD1 H 0.82 0.02 1 631 68 68 ILE C C 177.8 0.3 1 632 68 68 ILE CA C 64.5 0.3 1 633 68 68 ILE CB C 37.3 0.3 1 634 68 68 ILE CG1 C 29.1 0.3 1 635 68 68 ILE CG2 C 17.5 0.3 1 636 68 68 ILE CD1 C 12.9 0.3 1 637 68 68 ILE N N 118.4 0.3 1 638 69 69 ALA H H 8.07 0.02 1 639 69 69 ALA HA H 4.22 0.02 1 640 69 69 ALA HB H 1.55 0.02 1 641 69 69 ALA C C 179.6 0.3 1 642 69 69 ALA CA C 54.4 0.3 1 643 69 69 ALA CB C 17.9 0.3 1 644 69 69 ALA N N 122.9 0.3 1 645 70 70 ASN H H 7.88 0.02 1 646 70 70 ASN HA H 4.87 0.02 1 647 70 70 ASN HB2 H 2.96 0.02 2 648 70 70 ASN HB3 H 2.90 0.02 2 649 70 70 ASN HD21 H 7.62 0.02 1 650 70 70 ASN HD22 H 6.97 0.02 1 651 70 70 ASN C C 176.5 0.3 1 652 70 70 ASN CA C 54.3 0.3 1 653 70 70 ASN CB C 38.7 0.3 1 654 70 70 ASN N N 115.4 0.3 1 655 70 70 ASN ND2 N 112.6 0.3 1 656 71 71 LEU H H 7.82 0.02 1 657 71 71 LEU HA H 4.33 0.02 1 658 71 71 LEU HB2 H 1.98 0.02 2 659 71 71 LEU HB3 H 1.62 0.02 2 660 71 71 LEU HG H 2.04 0.02 1 661 71 71 LEU HD1 H 0.94 0.02 1 662 71 71 LEU HD2 H 0.96 0.02 1 663 71 71 LEU C C 178.3 0.3 1 664 71 71 LEU CA C 56.3 0.3 1 665 71 71 LEU CB C 42.3 0.3 1 666 71 71 LEU CG C 26.0 0.3 1 667 71 71 LEU CD1 C 25.0 0.3 1 668 71 71 LEU CD2 C 22.9 0.3 1 669 71 71 LEU N N 120.6 0.3 1 670 72 72 GLY H H 8.24 0.02 1 671 72 72 GLY C C 174.4 0.3 1 672 72 72 GLY CA C 45.7 0.3 1 673 72 72 GLY N N 106.8 0.3 1 674 73 73 SER H H 8.22 0.02 1 675 73 73 SER HA H 4.57 0.02 1 676 73 73 SER HB2 H 4.06 0.02 2 677 73 73 SER HB3 H 4.02 0.02 2 678 73 73 SER C C 175.0 0.3 1 679 73 73 SER CA C 58.9 0.3 1 680 73 73 SER CB C 63.6 0.3 1 681 73 73 SER N N 115.6 0.3 1 682 74 74 CYS H H 8.26 0.02 1 683 74 74 CYS HA H 4.65 0.02 1 684 74 74 CYS C C 174.5 0.3 1 685 74 74 CYS CA C 58.7 0.3 1 686 74 74 CYS CB C 27.7 0.3 1 687 74 74 CYS N N 119.3 0.3 1 688 75 75 ASN H H 8.43 0.02 1 689 75 75 ASN HA H 4.84 0.02 1 690 75 75 ASN HB2 H 3.04 0.02 2 691 75 75 ASN HB3 H 2.83 0.02 2 692 75 75 ASN HD21 H 7.75 0.02 1 693 75 75 ASN HD22 H 7.09 0.02 1 694 75 75 ASN C C 174.7 0.3 1 695 75 75 ASN CA C 53.8 0.3 1 696 75 75 ASN CB C 38.9 0.3 1 697 75 75 ASN N N 120.0 0.3 1 698 75 75 ASN ND2 N 112.2 0.3 1 699 76 76 ASP H H 8.30 0.02 1 700 76 76 ASP HA H 4.67 0.02 1 701 76 76 ASP HB2 H 2.88 0.02 2 702 76 76 ASP HB3 H 2.73 0.02 2 703 76 76 ASP C C 175.5 0.3 1 704 76 76 ASP CA C 54.4 0.3 1 705 76 76 ASP CB C 40.6 0.3 1 706 76 76 ASP CG C 180.6 0.3 1 707 76 76 ASP N N 119.2 0.3 1 708 77 77 SER H H 8.22 0.02 1 709 77 77 SER HA H 4.26 0.02 1 710 77 77 SER HB2 H 4.04 0.02 2 711 77 77 SER HB3 H 4.00 0.02 2 712 77 77 SER C C 173.3 0.3 1 713 77 77 SER CA C 59.0 0.3 1 714 77 77 SER CB C 63.1 0.3 1 715 77 77 SER N N 112.8 0.3 1 716 78 78 LYS H H 7.93 0.02 1 717 78 78 LYS HA H 4.56 0.02 1 718 78 78 LYS HG2 H 1.52 0.02 2 719 78 78 LYS HG3 H 1.43 0.02 2 720 78 78 LYS C C 175.3 0.3 1 721 78 78 LYS CA C 55.6 0.3 1 722 78 78 LYS CB C 33.3 0.3 1 723 78 78 LYS CG C 24.3 0.3 1 724 78 78 LYS CD C 28.9 0.3 1 725 78 78 LYS CE C 42.0 0.3 1 726 78 78 LYS N N 120.6 0.3 1 727 79 79 LEU H H 9.02 0.02 1 728 79 79 LEU HA H 4.78 0.02 1 729 79 79 LEU HB2 H 2.05 0.02 2 730 79 79 LEU HB3 H 1.77 0.02 2 731 79 79 LEU HG H 1.55 0.02 1 732 79 79 LEU HD1 H 0.95 0.02 1 733 79 79 LEU HD2 H 0.92 0.02 1 734 79 79 LEU C C 176.1 0.3 1 735 79 79 LEU CA C 54.2 0.3 1 736 79 79 LEU CB C 42.0 0.3 1 737 79 79 LEU CG C 27.1 0.3 1 738 79 79 LEU CD1 C 25.4 0.3 1 739 79 79 LEU CD2 C 24.2 0.3 1 740 79 79 LEU N N 123.7 0.3 1 741 80 80 GLU H H 8.63 0.02 1 742 80 80 GLU HA H 4.90 0.02 1 743 80 80 GLU HB2 H 2.58 0.02 2 744 80 80 GLU HB3 H 2.25 0.02 2 745 80 80 GLU C C 177.1 0.3 1 746 80 80 GLU CA C 55.2 0.3 1 747 80 80 GLU CB C 31.6 0.3 1 748 80 80 GLU CG C 36.6 0.3 1 749 80 80 GLU N N 121.2 0.3 1 750 81 81 PHE H H 9.36 0.02 1 751 81 81 PHE HA H 3.53 0.02 1 752 81 81 PHE HB2 H 2.92 0.02 2 753 81 81 PHE HB3 H 2.89 0.02 2 754 81 81 PHE HZ H 6.70 0.02 1 755 81 81 PHE C C 177.0 0.3 1 756 81 81 PHE CA C 62.3 0.3 1 757 81 81 PHE CB C 38.5 0.3 1 758 81 81 PHE N N 123.5 0.3 1 759 82 82 ARG H H 8.94 0.02 1 760 82 82 ARG HA H 4.04 0.02 1 761 82 82 ARG HB2 H 2.08 0.02 2 762 82 82 ARG HB3 H 1.92 0.02 2 763 82 82 ARG HD2 H 3.21 0.02 2 764 82 82 ARG HD3 H 3.28 0.02 2 765 82 82 ARG C C 178.0 0.3 1 766 82 82 ARG CA C 59.2 0.3 1 767 82 82 ARG CB C 29.2 0.3 1 768 82 82 ARG CG C 26.5 0.3 1 769 82 82 ARG CD C 43.2 0.3 1 770 82 82 ARG N N 116.5 0.3 1 771 83 83 SER H H 7.61 0.02 1 772 83 83 SER HA H 4.51 0.02 1 773 83 83 SER HB2 H 4.14 0.02 2 774 83 83 SER HB3 H 4.04 0.02 2 775 83 83 SER C C 175.8 0.3 1 776 83 83 SER CA C 61.7 0.3 1 777 83 83 SER CB C 62.7 0.3 1 778 83 83 SER N N 115.7 0.3 1 779 84 84 PHE H H 7.49 0.02 1 780 84 84 PHE HA H 4.22 0.02 1 781 84 84 PHE HZ H 7.33 0.02 1 782 84 84 PHE C C 175.0 0.3 1 783 84 84 PHE CA C 60.0 0.3 1 784 84 84 PHE CB C 39.2 0.3 1 785 84 84 PHE N N 122.2 0.3 1 786 85 85 TRP H H 8.77 0.02 1 787 85 85 TRP HA H 3.76 0.02 1 788 85 85 TRP HB2 H 3.12 0.02 2 789 85 85 TRP HB3 H 2.59 0.02 2 790 85 85 TRP HD1 H 6.92 0.02 1 791 85 85 TRP HE1 H 10.04 0.02 1 792 85 85 TRP HE3 H 7.15 0.02 1 793 85 85 TRP HZ2 H 5.87 0.02 1 794 85 85 TRP HZ3 H 6.83 0.02 1 795 85 85 TRP HH2 H 6.41 0.02 1 796 85 85 TRP CA C 59.8 0.3 1 797 85 85 TRP CB C 29.2 0.3 1 798 85 85 TRP N N 120.7 0.3 1 799 86 86 GLU H H 8.15 0.02 1 800 86 86 GLU HA H 4.08 0.02 1 801 86 86 GLU HB2 H 2.33 0.02 2 802 86 86 GLU HB3 H 2.17 0.02 2 803 86 86 GLU C C 179.1 0.3 1 804 86 86 GLU CA C 59.3 0.3 1 805 86 86 GLU CB C 29.5 0.3 1 806 86 86 GLU CG C 36.2 0.3 1 807 86 86 GLU N N 119.1 0.3 1 808 87 87 LEU H H 7.60 0.02 1 809 87 87 LEU HA H 4.05 0.02 1 810 87 87 LEU HG H 1.72 0.02 1 811 87 87 LEU HD1 H 0.82 0.02 1 812 87 87 LEU HD2 H 0.85 0.02 1 813 87 87 LEU C C 178.9 0.3 1 814 87 87 LEU CA C 57.9 0.3 1 815 87 87 LEU CB C 41.3 0.3 1 816 87 87 LEU CG C 26.6 0.3 1 817 87 87 LEU CD1 C 26.6 0.3 1 818 87 87 LEU CD2 C 24.6 0.3 1 819 87 87 LEU N N 120.8 0.3 1 820 88 88 ILE H H 7.96 0.02 1 821 88 88 ILE HA H 3.58 0.02 1 822 88 88 ILE HB H 1.66 0.02 1 823 88 88 ILE HG12 H 0.92 0.02 2 824 88 88 ILE HG13 H 0.82 0.02 2 825 88 88 ILE HG2 H 0.58 0.02 1 826 88 88 ILE HD1 H 0.32 0.02 1 827 88 88 ILE C C 177.3 0.3 1 828 88 88 ILE CA C 63.0 0.3 1 829 88 88 ILE CB C 35.6 0.3 1 830 88 88 ILE CG1 C 26.3 0.3 1 831 88 88 ILE CG2 C 18.2 0.3 1 832 88 88 ILE CD1 C 11.5 0.3 1 833 88 88 ILE N N 115.2 0.3 1 834 89 89 GLY H H 7.62 0.02 1 835 89 89 GLY HA2 H 2.85 0.02 2 836 89 89 GLY HA3 H 2.17 0.02 2 837 89 89 GLY C C 175.7 0.3 1 838 89 89 GLY CA C 45.4 0.3 1 839 89 89 GLY N N 108.1 0.3 1 840 90 90 GLU H H 7.41 0.02 1 841 90 90 GLU HA H 3.96 0.02 1 842 90 90 GLU HB2 H 2.14 0.02 2 843 90 90 GLU HB3 H 2.05 0.02 2 844 90 90 GLU C C 179.1 0.3 1 845 90 90 GLU CA C 58.2 0.3 1 846 90 90 GLU CB C 28.8 0.3 1 847 90 90 GLU CG C 35.8 0.3 1 848 90 90 GLU N N 120.0 0.3 1 849 91 91 ALA H H 7.61 0.02 1 850 91 91 ALA HA H 4.02 0.02 1 851 91 91 ALA HB H 1.37 0.02 1 852 91 91 ALA C C 178.7 0.3 1 853 91 91 ALA CA C 54.0 0.3 1 854 91 91 ALA CB C 18.0 0.3 1 855 91 91 ALA N N 122.4 0.3 1 856 92 92 ALA H H 7.74 0.02 1 857 92 92 ALA HA H 3.67 0.02 1 858 92 92 ALA HB H 0.90 0.02 1 859 92 92 ALA C C 177.9 0.3 1 860 92 92 ALA CA C 53.9 0.3 1 861 92 92 ALA CB C 17.9 0.3 1 862 92 92 ALA N N 118.0 0.3 1 863 93 93 LYS H H 7.20 0.02 1 864 93 93 LYS HA H 3.77 0.02 1 865 93 93 LYS HB2 H 1.83 0.02 2 866 93 93 LYS HB3 H 1.74 0.02 2 867 93 93 LYS HG2 H 1.40 0.02 2 868 93 93 LYS HG3 H 1.29 0.02 2 869 93 93 LYS C C 177.0 0.3 1 870 93 93 LYS CA C 57.5 0.3 1 871 93 93 LYS CB C 31.8 0.3 1 872 93 93 LYS CG C 24.6 0.3 1 873 93 93 LYS CD C 28.9 0.3 1 874 93 93 LYS CE C 41.8 0.3 1 875 93 93 LYS N N 114.6 0.3 1 876 94 94 SER H H 7.53 0.02 1 877 94 94 SER HA H 4.45 0.02 1 878 94 94 SER HB2 H 4.15 0.02 2 879 94 94 SER HB3 H 4.00 0.02 2 880 94 94 SER C C 174.5 0.3 1 881 94 94 SER CA C 58.8 0.3 1 882 94 94 SER CB C 63.9 0.3 1 883 94 94 SER N N 113.0 0.3 1 884 95 95 VAL H H 7.44 0.02 1 885 95 95 VAL HA H 3.94 0.02 1 886 95 95 VAL HB H 2.17 0.02 1 887 95 95 VAL HG1 H 0.99 0.02 1 888 95 95 VAL HG2 H 0.96 0.02 1 889 95 95 VAL C C 175.4 0.3 1 890 95 95 VAL CA C 63.2 0.3 1 891 95 95 VAL CB C 31.5 0.3 1 892 95 95 VAL CG1 C 21.0 0.3 1 893 95 95 VAL N N 122.1 0.3 1 894 96 96 LYS H H 8.47 0.02 1 895 96 96 LYS HA H 4.40 0.02 1 896 96 96 LYS HG2 H 1.52 0.02 2 897 96 96 LYS HG3 H 1.44 0.02 2 898 96 96 LYS C C 176.0 0.3 1 899 96 96 LYS CA C 55.5 0.3 1 900 96 96 LYS CB C 32.5 0.3 1 901 96 96 LYS CG C 24.4 0.3 1 902 96 96 LYS CD C 28.7 0.3 1 903 96 96 LYS CE C 42.0 0.3 1 904 96 96 LYS N N 126.3 0.3 1 905 97 97 LEU H H 8.14 0.02 1 906 97 97 LEU HA H 4.41 0.02 1 907 97 97 LEU HB2 H 1.60 0.02 2 908 97 97 LEU HB3 H 1.51 0.02 2 909 97 97 LEU HG H 1.57 0.02 1 910 97 97 LEU HD1 H 0.82 0.02 1 911 97 97 LEU HD2 H 0.80 0.02 1 912 97 97 LEU C C 176.7 0.3 1 913 97 97 LEU CA C 54.4 0.3 1 914 97 97 LEU CB C 42.3 0.3 1 915 97 97 LEU CG C 26.5 0.3 1 916 97 97 LEU CD1 C 25.3 0.3 1 917 97 97 LEU CD2 C 23.3 0.3 1 918 97 97 LEU N N 123.4 0.3 1 919 98 98 GLU H H 8.32 0.02 1 920 98 98 GLU HA H 4.34 0.02 1 921 98 98 GLU C C 175.9 0.3 1 922 98 98 GLU CA C 56.2 0.3 1 923 98 98 GLU CB C 30.1 0.3 1 924 98 98 GLU CG C 36.0 0.3 1 925 98 98 GLU N N 121.4 0.3 1 926 99 99 ARG H H 8.28 0.02 1 927 99 99 ARG HA H 4.81 0.02 1 928 99 99 ARG HB2 H 1.86 0.02 2 929 99 99 ARG HB3 H 1.75 0.02 2 930 99 99 ARG HD2 H 3.26 0.02 2 931 99 99 ARG HD3 H 3.21 0.02 2 932 99 99 ARG C C 173.9 0.3 1 933 99 99 ARG CA C 53.6 0.3 1 934 99 99 ARG CB C 29.9 0.3 1 935 99 99 ARG CG C 26.8 0.3 1 936 99 99 ARG CD C 43.1 0.3 1 937 99 99 ARG N N 122.8 0.3 1 938 100 100 PRO HA H 4.52 0.02 1 939 100 100 PRO HB2 H 2.33 0.02 2 940 100 100 PRO HB3 H 1.91 0.02 2 941 100 100 PRO HD2 H 3.80 0.02 2 942 100 100 PRO HD3 H 3.65 0.02 2 943 100 100 PRO C C 176.7 0.3 1 944 100 100 PRO CA C 62.8 0.3 1 945 100 100 PRO CB C 31.7 0.3 1 946 100 100 PRO CG C 27.1 0.3 1 947 100 100 PRO CD C 50.4 0.3 1 948 101 101 VAL H H 8.23 0.02 1 949 101 101 VAL HA H 4.13 0.02 1 950 101 101 VAL HB H 2.06 0.02 1 951 101 101 VAL C C 176.0 0.3 1 952 101 101 VAL CA C 62.1 0.3 1 953 101 101 VAL CB C 32.2 0.3 1 954 101 101 VAL CG1 C 20.8 0.3 1 955 101 101 VAL N N 120.5 0.3 1 956 102 102 ARG H H 8.39 0.02 1 957 102 102 ARG HA H 4.42 0.02 1 958 102 102 ARG C C 176.4 0.3 1 959 102 102 ARG CA C 55.9 0.3 1 960 102 102 ARG CB C 30.7 0.3 1 961 102 102 ARG CG C 26.7 0.3 1 962 102 102 ARG CD C 43.1 0.3 1 963 102 102 ARG N N 124.6 0.3 1 964 103 103 GLY H H 8.40 0.02 1 965 103 103 GLY C C 172.9 0.3 1 966 103 103 GLY CA C 45.0 0.3 1 967 103 103 GLY N N 110.4 0.3 1 968 104 104 HIS H H 7.89 0.02 1 969 104 104 HIS HA H 4.50 0.02 1 970 104 104 HIS HB2 H 3.25 0.02 2 971 104 104 HIS HB3 H 3.11 0.02 2 972 104 104 HIS HD2 H 7.10 0.02 1 973 104 104 HIS HE1 H 6.81 0.02 1 974 104 104 HIS C C 179.0 0.3 1 975 104 104 HIS CA C 56.9 0.3 1 976 104 104 HIS CB C 30.3 0.3 1 977 104 104 HIS N N 123.4 0.3 1 stop_ save_