data_15743 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence specific 1H, 13C and 15N resonance assignment of Hahellin from Hahella chejuensis, a putative member of the bg-crystallin superfamily ; _BMRB_accession_number 15743 _BMRB_flat_file_name bmr15743.str _Entry_type original _Submission_date 2008-04-25 _Accession_date 2008-04-25 _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 Srivastava Atul Kumar . 2 Chary Kandala 'Venkat Raman' . 3 Sharma Yogendra . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 "13C chemical shifts" 341 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-16 update BMRB 'add related PDB ID' 2009-10-02 update author 'update the chemical shifts' 2009-08-31 update BMRB 'add PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-09-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sequence specific 1H, 13C, and 15N resonance assignments of Hahellin from Hahella chejuensis, a putative member of the betagamma-crystallin superfamily' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636892 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Srivastava Atul K. . 2 Sharma Yogendra . . 3 Chary Kandala V.R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 151 _Page_last 153 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Hahellin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Subunit 1' $hahellin 'calcium ion' $CA 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_hahellin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hahellin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MGEKTVKLYEDTHFKGYSVE LPVGDYNLSSLISRGALNDD LSSARVPSGLRLEVFQHNNF KGVRDFYTSDAAELSRDNDA SSVRVSKMETTN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 GLU 4 3 LYS 5 4 THR 6 5 VAL 7 6 LYS 8 7 LEU 9 8 TYR 10 9 GLU 11 10 ASP 12 11 THR 13 12 HIS 14 13 PHE 15 14 LYS 16 15 GLY 17 16 TYR 18 17 SER 19 18 VAL 20 19 GLU 21 20 LEU 22 21 PRO 23 22 VAL 24 23 GLY 25 24 ASP 26 25 TYR 27 26 ASN 28 27 LEU 29 28 SER 30 29 SER 31 30 LEU 32 31 ILE 33 32 SER 34 33 ARG 35 34 GLY 36 35 ALA 37 36 LEU 38 37 ASN 39 38 ASP 40 39 ASP 41 40 LEU 42 41 SER 43 42 SER 44 43 ALA 45 44 ARG 46 45 VAL 47 46 PRO 48 47 SER 49 48 GLY 50 49 LEU 51 50 ARG 52 51 LEU 53 52 GLU 54 53 VAL 55 54 PHE 56 55 GLN 57 56 HIS 58 57 ASN 59 58 ASN 60 59 PHE 61 60 LYS 62 61 GLY 63 62 VAL 64 63 ARG 65 64 ASP 66 65 PHE 67 66 TYR 68 67 THR 69 68 SER 70 69 ASP 71 70 ALA 72 71 ALA 73 72 GLU 74 73 LEU 75 74 SER 76 75 ARG 77 76 ASP 78 77 ASN 79 78 ASP 80 79 ALA 81 80 SER 82 81 SER 83 82 VAL 84 83 ARG 85 84 VAL 86 85 SER 87 86 LYS 88 87 MET 89 88 GLU 90 89 THR 91 90 THR 92 91 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16777 hahellin 100.00 92 100.00 100.00 3.86e-59 BMRB 18446 Apoform_Hahellin 100.00 92 100.00 100.00 3.86e-59 PDB 2KP5 "Nmr Structure Of Hahellin, A Beta-Gamma Crystallin" 100.00 92 100.00 100.00 3.86e-59 GB ABC29838 "conserved hypothetical protein [Hahella chejuensis KCTC 2396]" 98.91 450 100.00 100.00 2.16e-54 REF WP_011396907 "hypothetical protein [Hahella chejuensis]" 98.91 450 100.00 100.00 2.16e-54 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 no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; 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 $hahellin 'Hahella chejuensis' 158327 Bacteria . Hahella chejuensis 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 $hahellin '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 $hahellin 0.8 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' Tris.Cl 10 mM 'natural abundance' 'calcium chloride' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # 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_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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 pH 6.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 CBCANH' '3D HNCO' 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 'Subunit 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 3 4 LYS H H 8.62 0.02 1 2 3 4 LYS HA H 4.39 0.02 1 3 3 4 LYS HB2 H 1.68 0.02 2 4 3 4 LYS HB3 H 1.65 0.02 2 5 3 4 LYS HD2 H 1.54 0.02 2 6 3 4 LYS HD3 H 1.50 0.02 2 7 3 4 LYS HE2 H 3.02 0.02 2 8 3 4 LYS HE3 H 3.00 0.02 2 9 3 4 LYS HG2 H 1.45 0.02 2 10 3 4 LYS HG3 H 1.43 0.02 2 11 3 4 LYS C C 175.2 0.3 1 12 3 4 LYS CA C 56.3 0.3 1 13 3 4 LYS CB C 33.6 0.3 1 14 3 4 LYS CD C 29.5 0.3 1 15 3 4 LYS CE C 42.3 0.3 1 16 3 4 LYS CG C 25.4 0.3 1 17 3 4 LYS N N 122.7 0.3 1 18 4 5 THR H H 7.80 0.02 1 19 4 5 THR HA H 4.59 0.02 1 20 4 5 THR HB H 3.87 0.02 1 21 4 5 THR HG1 H 3.82 0.02 1 22 4 5 THR HG2 H 0.88 0.02 1 23 4 5 THR C C 174.5 0.3 1 24 4 5 THR CA C 58.5 0.3 1 25 4 5 THR CB C 71.5 0.3 1 26 4 5 THR CG2 C 22.1 0.3 1 27 4 5 THR N N 109.7 0.3 1 28 5 6 VAL H H 8.29 0.02 1 29 5 6 VAL HA H 4.45 0.02 1 30 5 6 VAL HB H 2.12 0.02 1 31 5 6 VAL HG1 H 1.10 0.02 1 32 5 6 VAL HG2 H 1.08 0.02 1 33 5 6 VAL C C 175.3 0.3 1 34 5 6 VAL CA C 60.5 0.3 1 35 5 6 VAL CB C 33.5 0.3 1 36 5 6 VAL CG1 C 23.9 0.3 1 37 5 6 VAL CG2 C 22.8 0.3 1 38 5 6 VAL N N 117.9 0.3 1 39 6 7 LYS H H 8.41 0.02 1 40 6 7 LYS HA H 5.26 0.02 1 41 6 7 LYS HB2 H 1.57 0.02 2 42 6 7 LYS HB3 H 1.53 0.02 2 43 6 7 LYS HD2 H 1.30 0.02 2 44 6 7 LYS HD3 H 1.26 0.02 2 45 6 7 LYS HE2 H 2.72 0.02 2 46 6 7 LYS HE3 H 2.69 0.02 2 47 6 7 LYS HG2 H 1.14 0.02 2 48 6 7 LYS HG3 H 1.11 0.02 2 49 6 7 LYS C C 174.7 0.3 1 50 6 7 LYS CA C 54.9 0.3 1 51 6 7 LYS CB C 35.5 0.3 1 52 6 7 LYS CD C 29.5 0.3 1 53 6 7 LYS CE C 42.4 0.3 1 54 6 7 LYS CG C 26.3 0.3 1 55 6 7 LYS N N 123.9 0.3 1 56 7 8 LEU H H 8.76 0.02 1 57 7 8 LEU HA H 5.07 0.02 1 58 7 8 LEU HB2 H 1.59 0.02 2 59 7 8 LEU HB3 H 1.57 0.02 2 60 7 8 LEU HD1 H 0.81 0.02 1 61 7 8 LEU HD2 H 0.79 0.02 1 62 7 8 LEU HG H 1.58 0.02 1 63 7 8 LEU C C 175.0 0.3 1 64 7 8 LEU CA C 53.4 0.3 1 65 7 8 LEU CB C 45.0 0.3 1 66 7 8 LEU CD1 C 25.3 0.3 1 67 7 8 LEU CD2 C 25.1 0.3 1 68 7 8 LEU CG C 27.4 0.3 1 69 7 8 LEU N N 122.8 0.3 1 70 8 9 TYR H H 8.39 0.02 1 71 8 9 TYR HA H 5.39 0.02 1 72 8 9 TYR HB2 H 3.30 0.02 2 73 8 9 TYR HB3 H 2.96 0.02 2 74 8 9 TYR C C 175.8 0.3 1 75 8 9 TYR CA C 56.6 0.3 1 76 8 9 TYR CB C 40.5 0.3 1 77 8 9 TYR N N 116.9 0.3 1 78 9 10 GLU H H 8.18 0.02 1 79 9 10 GLU HA H 3.27 0.02 1 80 9 10 GLU HB2 H 2.04 0.02 2 81 9 10 GLU HB3 H 2.02 0.02 2 82 9 10 GLU HG2 H 2.16 0.02 2 83 9 10 GLU HG3 H 2.15 0.02 2 84 9 10 GLU C C 175.1 0.3 1 85 9 10 GLU CA C 58.1 0.3 1 86 9 10 GLU CB C 31.6 0.3 1 87 9 10 GLU CG C 34.3 0.3 1 88 9 10 GLU N N 124.0 0.3 1 89 10 11 ASP H H 8.36 0.02 1 90 10 11 ASP HA H 5.26 0.02 1 91 10 11 ASP HB2 H 2.73 0.02 2 92 10 11 ASP HB3 H 2.21 0.02 2 93 10 11 ASP C C 176.6 0.3 1 94 10 11 ASP CA C 52.0 0.3 1 95 10 11 ASP CB C 43.5 0.3 1 96 10 11 ASP N N 117.9 0.3 1 97 11 12 THR H H 8.69 0.02 1 98 11 12 THR HA H 3.67 0.02 1 99 11 12 THR HB H 4.20 0.02 1 100 11 12 THR HG2 H 1.39 0.02 1 101 11 12 THR C C 174.3 0.3 1 102 11 12 THR CA C 61.8 0.3 1 103 11 12 THR CB C 69.1 0.3 1 104 11 12 THR CG2 C 23.0 0.3 1 105 11 12 THR N N 111.0 0.3 1 106 12 13 HIS H H 9.28 0.02 1 107 12 13 HIS HB2 H 3.02 0.02 2 108 12 13 HIS HB3 H 2.92 0.02 2 109 12 13 HIS C C 173.2 0.3 1 110 12 13 HIS CA C 57.7 0.3 1 111 12 13 HIS CB C 26.2 0.3 1 112 12 13 HIS N N 111.3 0.3 1 113 13 14 PHE H H 7.55 0.02 1 114 13 14 PHE HA H 2.86 0.02 1 115 13 14 PHE HB2 H 1.88 0.02 2 116 13 14 PHE HB3 H 1.85 0.02 2 117 13 14 PHE C C 175.0 0.3 1 118 13 14 PHE CA C 55.1 0.3 1 119 13 14 PHE CB C 35.2 0.3 1 120 13 14 PHE N N 111.1 0.3 1 121 14 15 LYS H H 6.07 0.02 1 122 14 15 LYS HA H 4.61 0.02 1 123 14 15 LYS HB2 H 1.90 0.02 2 124 14 15 LYS HB3 H 1.88 0.02 2 125 14 15 LYS HD2 H 1.66 0.02 2 126 14 15 LYS HD3 H 1.63 0.02 2 127 14 15 LYS HE2 H 2.92 0.02 2 128 14 15 LYS HE3 H 2.90 0.02 2 129 14 15 LYS HG2 H 1.42 0.02 2 130 14 15 LYS HG3 H 1.38 0.02 2 131 14 15 LYS C C 174.9 0.3 1 132 14 15 LYS CA C 54.7 0.3 1 133 14 15 LYS CB C 35.5 0.3 1 134 14 15 LYS CD C 28.8 0.3 1 135 14 15 LYS CE C 42.4 0.3 1 136 14 15 LYS CG C 24.9 0.3 1 137 14 15 LYS N N 118.5 0.3 1 138 15 16 GLY H H 8.25 0.02 1 139 15 16 GLY HA2 H 4.35 0.02 2 140 15 16 GLY HA3 H 3.69 0.02 2 141 15 16 GLY C C 175.0 0.3 1 142 15 16 GLY CA C 44.5 0.3 1 143 15 16 GLY N N 107.0 0.3 1 144 16 17 TYR H H 8.78 0.02 1 145 16 17 TYR HA H 4.59 0.02 1 146 16 17 TYR HB2 H 3.44 0.02 2 147 16 17 TYR HB3 H 2.90 0.02 2 148 16 17 TYR C C 173.0 0.3 1 149 16 17 TYR CA C 58.6 0.3 1 150 16 17 TYR CB C 37.2 0.3 1 151 16 17 TYR N N 120.6 0.3 1 152 17 18 SER H H 8.33 0.02 1 153 17 18 SER HA H 5.42 0.02 1 154 17 18 SER HB2 H 3.43 0.02 2 155 17 18 SER HB3 H 3.06 0.02 2 156 17 18 SER CA C 55.1 0.3 1 157 17 18 SER CB C 67.6 0.3 1 158 17 18 SER N N 110.7 0.3 1 159 18 19 VAL H H 8.72 0.02 1 160 18 19 VAL HA H 4.33 0.02 1 161 18 19 VAL HB H 1.75 0.02 1 162 18 19 VAL HG1 H 0.72 0.02 1 163 18 19 VAL HG2 H 0.70 0.02 1 164 18 19 VAL C C 173.6 0.3 1 165 18 19 VAL CA C 60.3 0.3 1 166 18 19 VAL CB C 34.9 0.3 1 167 18 19 VAL CG1 C 21.9 0.3 1 168 18 19 VAL CG2 C 20.6 0.3 1 169 18 19 VAL N N 119.6 0.3 1 170 19 20 GLU H H 8.62 0.02 1 171 19 20 GLU HA H 5.03 0.02 1 172 19 20 GLU HB2 H 1.90 0.02 2 173 19 20 GLU HB3 H 1.87 0.02 2 174 19 20 GLU HG2 H 2.11 0.02 2 175 19 20 GLU HG3 H 2.06 0.02 2 176 19 20 GLU C C 175.3 0.3 1 177 19 20 GLU CA C 54.8 0.3 1 178 19 20 GLU CB C 30.7 0.3 1 179 19 20 GLU CG C 36.3 0.3 1 180 19 20 GLU N N 126.9 0.3 1 181 20 21 LEU H H 9.12 0.02 1 182 20 21 LEU HA H 4.93 0.02 1 183 20 21 LEU HB2 H 1.47 0.02 2 184 20 21 LEU HB3 H 1.46 0.02 2 185 20 21 LEU HD1 H 1.04 0.02 1 186 20 21 LEU HD2 H 1.03 0.02 1 187 20 21 LEU HG H 1.44 0.02 1 188 20 21 LEU C C 174.1 0.3 1 189 20 21 LEU CA C 50.8 0.3 1 190 20 21 LEU CB C 44.4 0.3 1 191 20 21 LEU N N 125.1 0.3 1 192 21 22 PRO HA H 4.95 0.02 1 193 21 22 PRO HB2 H 2.22 0.02 2 194 21 22 PRO HB3 H 2.20 0.02 2 195 21 22 PRO HD2 H 3.82 0.02 2 196 21 22 PRO HD3 H 3.57 0.02 2 197 21 22 PRO HG2 H 2.05 0.02 2 198 21 22 PRO HG3 H 1.83 0.02 2 199 21 22 PRO C C 176.9 0.3 1 200 21 22 PRO CA C 61.1 0.3 1 201 21 22 PRO CB C 33.4 0.3 1 202 21 22 PRO CD C 50.2 0.3 1 203 21 22 PRO CG C 26.6 0.3 1 204 22 23 VAL H H 8.59 0.02 1 205 22 23 VAL HA H 3.59 0.02 1 206 22 23 VAL HB H 1.96 0.02 1 207 22 23 VAL HG1 H 1.04 0.02 1 208 22 23 VAL HG2 H 0.99 0.02 1 209 22 23 VAL C C 175.8 0.3 1 210 22 23 VAL CA C 64.7 0.3 1 211 22 23 VAL CB C 32.1 0.3 1 212 22 23 VAL CG1 C 23.0 0.3 1 213 22 23 VAL CG2 C 21.4 0.3 1 214 22 23 VAL N N 119.7 0.3 1 215 23 24 GLY H H 8.88 0.02 1 216 23 24 GLY HA2 H 4.03 0.02 2 217 23 24 GLY HA3 H 3.78 0.02 2 218 23 24 GLY C C 170.1 0.3 1 219 23 24 GLY CA C 44.8 0.3 1 220 23 24 GLY N N 113.2 0.3 1 221 24 25 ASP H H 7.91 0.02 1 222 24 25 ASP HA H 4.87 0.02 1 223 24 25 ASP HB2 H 2.41 0.02 2 224 24 25 ASP HB3 H 2.40 0.02 2 225 24 25 ASP CA C 53.2 0.3 1 226 24 25 ASP CB C 41.8 0.3 1 227 24 25 ASP N N 118.9 0.3 1 228 25 26 TYR H H 9.28 0.02 1 229 25 26 TYR HA H 4.82 0.02 1 230 25 26 TYR HB2 H 3.16 0.02 2 231 25 26 TYR HB3 H 2.70 0.02 2 232 25 26 TYR C C 173.7 0.3 1 233 25 26 TYR CA C 57.5 0.3 1 234 25 26 TYR CB C 39.0 0.3 1 235 25 26 TYR N N 121.9 0.3 1 236 26 27 ASN H H 8.56 0.02 1 237 26 27 ASN HA H 4.40 0.02 1 238 26 27 ASN HB2 H 3.53 0.02 2 239 26 27 ASN HB3 H 2.87 0.02 2 240 26 27 ASN HD21 H 7.57 0.02 1 241 26 27 ASN HD22 H 6.81 0.02 1 242 26 27 ASN C C 174.1 0.3 1 243 26 27 ASN CA C 51.4 0.3 1 244 26 27 ASN CB C 37.1 0.3 1 245 26 27 ASN N N 122.7 0.3 1 246 26 27 ASN ND2 N 110.3 0.3 1 247 27 28 LEU H H 8.63 0.02 1 248 27 28 LEU HA H 4.07 0.02 1 249 27 28 LEU HB2 H 2.09 0.02 2 250 27 28 LEU HB3 H 2.04 0.02 2 251 27 28 LEU HD1 H 0.93 0.02 1 252 27 28 LEU HD2 H 0.91 0.02 1 253 27 28 LEU HG H 1.97 0.02 1 254 27 28 LEU C C 178.6 0.3 1 255 27 28 LEU CA C 59.0 0.3 1 256 27 28 LEU CB C 40.1 0.3 1 257 27 28 LEU CD1 C 21.2 0.3 1 258 27 28 LEU CD2 C 21.1 0.3 1 259 27 28 LEU CG C 26.2 0.3 1 260 27 28 LEU N N 120.7 0.3 1 261 28 29 SER H H 8.29 0.02 1 262 28 29 SER HA H 4.07 0.02 1 263 28 29 SER HB2 H 3.95 0.02 2 264 28 29 SER HB3 H 3.91 0.02 2 265 28 29 SER C C 177.8 0.3 1 266 28 29 SER CA C 61.8 0.3 1 267 28 29 SER CB C 62.6 0.3 1 268 28 29 SER N N 112.5 0.3 1 269 29 30 SER H H 8.10 0.02 1 270 29 30 SER HA H 4.37 0.02 1 271 29 30 SER HB2 H 2.75 0.02 2 272 29 30 SER HB3 H 2.57 0.02 2 273 29 30 SER C C 177.2 0.3 1 274 29 30 SER CA C 61.7 0.3 1 275 29 30 SER CB C 63.1 0.3 1 276 29 30 SER N N 118.9 0.3 1 277 30 31 LEU H H 8.36 0.02 1 278 30 31 LEU HA H 3.87 0.02 1 279 30 31 LEU HB2 H 2.14 0.02 2 280 30 31 LEU HB3 H 2.12 0.02 2 281 30 31 LEU HD1 H 0.63 0.02 1 282 30 31 LEU HD2 H 0.61 0.02 1 283 30 31 LEU HG H 2.11 0.02 1 284 30 31 LEU C C 179.1 0.3 1 285 30 31 LEU CA C 58.4 0.3 1 286 30 31 LEU CB C 41.1 0.3 1 287 30 31 LEU CD1 C 24.7 0.3 1 288 30 31 LEU CD2 C 22.6 0.3 1 289 30 31 LEU CG C 26.1 0.3 1 290 30 31 LEU N N 122.9 0.3 1 291 31 32 ILE H H 8.81 0.02 1 292 31 32 ILE HA H 4.38 0.02 1 293 31 32 ILE HB H 1.90 0.02 1 294 31 32 ILE HD1 H 0.92 0.02 1 295 31 32 ILE HG2 H 0.95 0.02 1 296 31 32 ILE C C 182.0 0.3 1 297 31 32 ILE CA C 63.5 0.3 1 298 31 32 ILE CB C 37.6 0.3 1 299 31 32 ILE CD1 C 17.0 0.3 1 300 31 32 ILE CG1 C 28.4 0.3 1 301 31 32 ILE CG2 C 21.7 0.3 1 302 31 32 ILE N N 121.2 0.3 1 303 32 33 SER H H 8.21 0.02 1 304 32 33 SER HA H 4.26 0.02 1 305 32 33 SER HB2 H 4.07 0.02 2 306 32 33 SER HB3 H 4.05 0.02 2 307 32 33 SER C C 175.5 0.3 1 308 32 33 SER CA C 61.4 0.3 1 309 32 33 SER CB C 62.7 0.3 1 310 32 33 SER N N 117.6 0.3 1 311 33 34 ARG H H 7.36 0.02 1 312 33 34 ARG HA H 4.33 0.02 1 313 33 34 ARG HB2 H 2.12 0.02 2 314 33 34 ARG HB3 H 1.78 0.02 2 315 33 34 ARG HD2 H 3.07 0.02 2 316 33 34 ARG HD3 H 2.79 0.02 2 317 33 34 ARG HG2 H 1.72 0.02 2 318 33 34 ARG HG3 H 1.55 0.02 2 319 33 34 ARG C C 175.5 0.3 1 320 33 34 ARG CA C 56.0 0.3 1 321 33 34 ARG CB C 30.5 0.3 1 322 33 34 ARG CD C 43.3 0.3 1 323 33 34 ARG CG C 28.7 0.3 1 324 33 34 ARG N N 119.0 0.3 1 325 34 35 GLY H H 7.65 0.02 1 326 34 35 GLY HA2 H 4.22 0.02 2 327 34 35 GLY HA3 H 3.47 0.02 2 328 34 35 GLY C C 173.0 0.3 1 329 34 35 GLY CA C 44.8 0.3 1 330 34 35 GLY N N 106.0 0.3 1 331 35 36 ALA H H 7.66 0.02 1 332 35 36 ALA HA H 4.31 0.02 1 333 35 36 ALA HB H 1.17 0.02 1 334 35 36 ALA C C 175.1 0.3 1 335 35 36 ALA CA C 49.9 0.3 1 336 35 36 ALA CB C 20.3 0.3 1 337 35 36 ALA N N 121.0 0.3 1 338 36 37 LEU H H 7.17 0.02 1 339 36 37 LEU HA H 4.61 0.02 1 340 36 37 LEU HB2 H 1.54 0.02 2 341 36 37 LEU HB3 H 1.52 0.02 2 342 36 37 LEU HD1 H 0.82 0.02 1 343 36 37 LEU HD2 H 0.76 0.02 1 344 36 37 LEU C C 176.5 0.3 1 345 36 37 LEU CA C 52.8 0.3 1 346 36 37 LEU CB C 43.3 0.3 1 347 36 37 LEU CD1 C 21.8 0.3 1 348 36 37 LEU CD2 C 21.7 0.3 1 349 36 37 LEU CG C 25.1 0.3 1 350 36 37 LEU N N 116.4 0.3 1 351 37 38 ASN H H 8.49 0.02 1 352 37 38 ASN HA H 4.35 0.02 1 353 37 38 ASN HB2 H 2.64 0.02 2 354 37 38 ASN HB3 H 2.63 0.02 2 355 37 38 ASN HD21 H 7.68 0.02 1 356 37 38 ASN HD22 H 6.96 0.02 1 357 37 38 ASN C C 175.1 0.3 1 358 37 38 ASN CA C 52.2 0.3 1 359 37 38 ASN CB C 38.7 0.3 1 360 37 38 ASN N N 116.4 0.3 1 361 37 38 ASN ND2 N 113.3 0.3 1 362 38 39 ASP H H 7.74 0.02 1 363 38 39 ASP HA H 3.66 0.02 1 364 38 39 ASP HB2 H 2.79 0.02 2 365 38 39 ASP HB3 H 2.44 0.02 2 366 38 39 ASP C C 174.4 0.3 1 367 38 39 ASP CA C 55.4 0.3 1 368 38 39 ASP CB C 38.7 0.3 1 369 38 39 ASP N N 123.1 0.3 1 370 39 40 ASP H H 9.14 0.02 1 371 39 40 ASP HA H 5.16 0.02 1 372 39 40 ASP HB2 H 2.29 0.02 2 373 39 40 ASP HB3 H 2.26 0.02 2 374 39 40 ASP C C 177.2 0.3 1 375 39 40 ASP CA C 54.4 0.3 1 376 39 40 ASP CB C 48.5 0.3 1 377 39 40 ASP N N 113.1 0.3 1 378 40 41 LEU H H 7.89 0.02 1 379 40 41 LEU HA H 4.36 0.02 1 380 40 41 LEU HB2 H 1.86 0.02 2 381 40 41 LEU HB3 H 1.83 0.02 2 382 40 41 LEU HD1 H 0.85 0.02 1 383 40 41 LEU HD2 H 0.84 0.02 1 384 40 41 LEU HG H 1.80 0.02 1 385 40 41 LEU C C 179.0 0.3 1 386 40 41 LEU CA C 56.9 0.3 1 387 40 41 LEU CB C 42.2 0.3 1 388 40 41 LEU CD1 C 23.1 0.3 1 389 40 41 LEU CD2 C 23.0 0.3 1 390 40 41 LEU CG C 26.1 0.3 1 391 40 41 LEU N N 121.5 0.3 1 392 41 42 SER H H 9.09 0.02 1 393 41 42 SER HA H 4.94 0.02 1 394 41 42 SER HB2 H 3.99 0.02 2 395 41 42 SER HB3 H 3.05 0.02 2 396 41 42 SER C C 172.3 0.3 1 397 41 42 SER CA C 60.0 0.3 1 398 41 42 SER CB C 68.1 0.3 1 399 41 42 SER N N 115.2 0.3 1 400 42 43 SER H H 7.79 0.02 1 401 42 43 SER HA H 4.11 0.02 1 402 42 43 SER HB2 H 3.87 0.02 2 403 42 43 SER HB3 H 3.83 0.02 2 404 42 43 SER C C 173.2 0.3 1 405 42 43 SER CA C 59.7 0.3 1 406 42 43 SER CB C 65.1 0.3 1 407 42 43 SER N N 110.5 0.3 1 408 43 44 ALA H H 8.90 0.02 1 409 43 44 ALA HA H 5.78 0.02 1 410 43 44 ALA HB H 0.99 0.02 1 411 43 44 ALA C C 175.7 0.3 1 412 43 44 ALA CA C 51.9 0.3 1 413 43 44 ALA CB C 23.3 0.3 1 414 43 44 ALA N N 118.6 0.3 1 415 44 45 ARG H H 9.84 0.02 1 416 44 45 ARG HA H 4.60 0.02 1 417 44 45 ARG HB2 H 1.73 0.02 2 418 44 45 ARG HB3 H 1.69 0.02 2 419 44 45 ARG HD2 H 2.73 0.02 2 420 44 45 ARG HD3 H 2.70 0.02 2 421 44 45 ARG HG2 H 1.03 0.02 2 422 44 45 ARG HG3 H 1.00 0.02 2 423 44 45 ARG C C 175.5 0.3 1 424 44 45 ARG CA C 55.2 0.3 1 425 44 45 ARG CB C 32.1 0.3 1 426 44 45 ARG CD C 43.5 0.3 1 427 44 45 ARG CG C 27.9 0.3 1 428 44 45 ARG N N 122.6 0.3 1 429 45 46 VAL H H 8.50 0.02 1 430 45 46 VAL HA H 4.43 0.02 1 431 45 46 VAL HB H 1.43 0.02 1 432 45 46 VAL HG1 H 0.65 0.02 1 433 45 46 VAL HG2 H 0.63 0.02 1 434 45 46 VAL C C 171.8 0.3 1 435 45 46 VAL CA C 58.4 0.3 1 436 45 46 VAL CB C 34.5 0.3 1 437 45 46 VAL N N 123.1 0.3 1 438 46 47 PRO HA H 4.46 0.02 1 439 46 47 PRO HB2 H 2.27 0.02 2 440 46 47 PRO HB3 H 2.05 0.02 2 441 46 47 PRO HD2 H 3.68 0.02 2 442 46 47 PRO HD3 H 3.45 0.02 2 443 46 47 PRO HG2 H 1.76 0.02 2 444 46 47 PRO HG3 H 1.69 0.02 2 445 46 47 PRO C C 174.9 0.3 1 446 46 47 PRO CA C 62.1 0.3 1 447 46 47 PRO CB C 32.5 0.3 1 448 46 47 PRO CD C 52.0 0.3 1 449 46 47 PRO CG C 27.4 0.3 1 450 47 48 SER H H 8.14 0.02 1 451 47 48 SER HA H 4.29 0.02 1 452 47 48 SER HB2 H 3.90 0.02 2 453 47 48 SER HB3 H 3.86 0.02 2 454 47 48 SER C C 176.1 0.3 1 455 47 48 SER CA C 59.8 0.3 1 456 47 48 SER CB C 63.0 0.3 1 457 47 48 SER N N 113.3 0.3 1 458 48 49 GLY H H 8.82 0.02 1 459 48 49 GLY HA2 H 4.52 0.02 2 460 48 49 GLY HA3 H 3.65 0.02 2 461 48 49 GLY C C 174.3 0.3 1 462 48 49 GLY CA C 44.9 0.3 1 463 48 49 GLY N N 114.5 0.3 1 464 49 50 LEU H H 8.07 0.02 1 465 49 50 LEU HA H 5.21 0.02 1 466 49 50 LEU HB2 H 1.77 0.02 2 467 49 50 LEU HB3 H 1.36 0.02 2 468 49 50 LEU HD1 H 0.63 0.02 1 469 49 50 LEU HD2 H 0.60 0.02 1 470 49 50 LEU HG H 1.13 0.02 1 471 49 50 LEU C C 174.3 0.3 1 472 49 50 LEU CA C 53.3 0.3 1 473 49 50 LEU CB C 44.6 0.3 1 474 49 50 LEU CG C 34.0 0.3 1 475 49 50 LEU N N 121.3 0.3 1 476 50 51 ARG H H 8.89 0.02 1 477 50 51 ARG HA H 4.67 0.02 1 478 50 51 ARG HB2 H 1.75 0.02 2 479 50 51 ARG HB3 H 1.56 0.02 2 480 50 51 ARG HD2 H 2.97 0.02 2 481 50 51 ARG HD3 H 2.94 0.02 2 482 50 51 ARG HG2 H 1.41 0.02 2 483 50 51 ARG HG3 H 1.39 0.02 2 484 50 51 ARG C C 173.8 0.3 1 485 50 51 ARG CA C 54.6 0.3 1 486 50 51 ARG CB C 33.3 0.3 1 487 50 51 ARG CD C 43.6 0.3 1 488 50 51 ARG CG C 27.7 0.3 1 489 50 51 ARG N N 118.1 0.3 1 490 51 52 LEU H H 8.95 0.02 1 491 51 52 LEU HA H 5.21 0.02 1 492 51 52 LEU HB2 H 1.01 0.02 2 493 51 52 LEU HB3 H 0.99 0.02 2 494 51 52 LEU HD1 H 0.54 0.02 1 495 51 52 LEU HD2 H 0.53 0.02 1 496 51 52 LEU HG H 2.17 0.02 1 497 51 52 LEU C C 174.5 0.3 1 498 51 52 LEU CA C 53.1 0.3 1 499 51 52 LEU CB C 45.4 0.3 1 500 51 52 LEU CG C 24.3 0.3 1 501 51 52 LEU N N 127.1 0.3 1 502 52 53 GLU H H 9.62 0.02 1 503 52 53 GLU HA H 5.19 0.02 1 504 52 53 GLU HB2 H 1.87 0.02 2 505 52 53 GLU HB3 H 1.82 0.02 2 506 52 53 GLU HG2 H 2.22 0.02 2 507 52 53 GLU HG3 H 2.19 0.02 2 508 52 53 GLU C C 174.5 0.3 1 509 52 53 GLU CA C 54.5 0.3 1 510 52 53 GLU CB C 34.0 0.3 1 511 52 53 GLU CG C 37.4 0.3 1 512 52 53 GLU N N 126.9 0.3 1 513 53 54 VAL H H 9.10 0.02 1 514 53 54 VAL HA H 4.68 0.02 1 515 53 54 VAL HB H 2.18 0.02 1 516 53 54 VAL HG1 H 1.12 0.02 1 517 53 54 VAL HG2 H 1.10 0.02 1 518 53 54 VAL C C 173.4 0.3 1 519 53 54 VAL CA C 61.1 0.3 1 520 53 54 VAL CB C 33.6 0.3 1 521 53 54 VAL CG1 C 23.2 0.3 1 522 53 54 VAL CG2 C 21.9 0.3 1 523 53 54 VAL N N 121.8 0.3 1 524 54 55 PHE H H 8.65 0.02 1 525 54 55 PHE HA H 5.30 0.02 1 526 54 55 PHE HB2 H 3.35 0.02 2 527 54 55 PHE HB3 H 3.32 0.02 2 528 54 55 PHE C C 175.2 0.3 1 529 54 55 PHE CA C 56.8 0.3 1 530 54 55 PHE CB C 39.9 0.3 1 531 54 55 PHE N N 122.4 0.3 1 532 55 56 GLN H H 8.37 0.02 1 533 55 56 GLN HA H 4.21 0.02 1 534 55 56 GLN HB2 H 1.28 0.02 2 535 55 56 GLN HB3 H 1.22 0.02 2 536 55 56 GLN HG2 H 2.82 0.02 2 537 55 56 GLN HG3 H 2.78 0.02 2 538 55 56 GLN C C 176.5 0.3 1 539 55 56 GLN CA C 56.8 0.3 1 540 55 56 GLN CB C 31.7 0.3 1 541 55 56 GLN CG C 34.1 0.3 1 542 55 56 GLN N N 123.5 0.3 1 543 56 57 HIS H H 8.40 0.02 1 544 56 57 HIS HA H 5.60 0.02 1 545 56 57 HIS HB2 H 3.20 0.02 2 546 56 57 HIS HB3 H 2.64 0.02 2 547 56 57 HIS C C 175.5 0.3 1 548 56 57 HIS CA C 52.8 0.3 1 549 56 57 HIS CB C 33.8 0.3 1 550 56 57 HIS N N 115.7 0.3 1 551 57 58 ASN H H 8.82 0.02 1 552 57 58 ASN HA H 4.28 0.02 1 553 57 58 ASN HB2 H 2.76 0.02 2 554 57 58 ASN HB3 H 2.73 0.02 2 555 57 58 ASN C C 175.2 0.3 1 556 57 58 ASN CA C 51.3 0.3 1 557 57 58 ASN CB C 37.9 0.3 1 558 57 58 ASN N N 116.1 0.3 1 559 58 59 ASN H H 8.18 0.02 1 560 58 59 ASN HA H 3.27 0.02 1 561 58 59 ASN HB2 H 2.73 0.02 2 562 58 59 ASN HB3 H 2.57 0.02 2 563 58 59 ASN HD21 H 7.51 0.02 1 564 58 59 ASN HD22 H 6.85 0.02 1 565 58 59 ASN C C 172.8 0.3 1 566 58 59 ASN CA C 54.5 0.3 1 567 58 59 ASN CB C 36.6 0.3 1 568 58 59 ASN N N 113.9 0.3 1 569 58 59 ASN ND2 N 114.6 0.3 1 570 59 60 PHE H H 7.76 0.02 1 571 59 60 PHE HA H 2.80 0.02 1 572 59 60 PHE HB2 H 2.67 0.02 2 573 59 60 PHE HB3 H 1.69 0.02 2 574 59 60 PHE C C 174.7 0.3 1 575 59 60 PHE CA C 56.3 0.3 1 576 59 60 PHE CB C 34.7 0.3 1 577 59 60 PHE N N 112.0 0.3 1 578 60 61 LYS H H 6.20 0.02 1 579 60 61 LYS HA H 4.80 0.02 1 580 60 61 LYS HB2 H 2.06 0.02 2 581 60 61 LYS HB3 H 2.01 0.02 2 582 60 61 LYS HD2 H 1.73 0.02 2 583 60 61 LYS HD3 H 1.69 0.02 2 584 60 61 LYS HE2 H 2.97 0.02 2 585 60 61 LYS HE3 H 2.93 0.02 2 586 60 61 LYS HG2 H 1.44 0.02 2 587 60 61 LYS HG3 H 1.41 0.02 2 588 60 61 LYS C C 175.6 0.3 1 589 60 61 LYS CA C 54.2 0.3 1 590 60 61 LYS CB C 36.0 0.3 1 591 60 61 LYS CD C 28.8 0.3 1 592 60 61 LYS CE C 42.5 0.3 1 593 60 61 LYS CG C 24.8 0.3 1 594 60 61 LYS N N 117.4 0.3 1 595 61 62 GLY H H 8.53 0.02 1 596 61 62 GLY HA2 H 4.03 0.02 2 597 61 62 GLY HA3 H 3.78 0.02 2 598 61 62 GLY C C 173.4 0.3 1 599 61 62 GLY CA C 44.4 0.3 1 600 61 62 GLY N N 106.2 0.3 1 601 62 63 VAL H H 8.09 0.02 1 602 62 63 VAL HA H 3.57 0.02 1 603 62 63 VAL HB H 1.53 0.02 1 604 62 63 VAL HG1 H 0.90 0.02 1 605 62 63 VAL HG2 H 0.78 0.02 1 606 62 63 VAL C C 174.8 0.3 1 607 62 63 VAL CA C 65.3 0.3 1 608 62 63 VAL CB C 32.0 0.3 1 609 62 63 VAL CG1 C 22.2 0.3 1 610 62 63 VAL CG2 C 22.1 0.3 1 611 62 63 VAL N N 120.3 0.3 1 612 63 64 ARG H H 8.23 0.02 1 613 63 64 ARG HA H 4.77 0.02 1 614 63 64 ARG HB2 H 1.61 0.02 2 615 63 64 ARG HB3 H 1.50 0.02 2 616 63 64 ARG HD2 H 3.09 0.02 2 617 63 64 ARG HD3 H 3.02 0.02 2 618 63 64 ARG HG2 H 0.65 0.02 2 619 63 64 ARG HG3 H 0.63 0.02 2 620 63 64 ARG C C 175.2 0.3 1 621 63 64 ARG CA C 53.2 0.3 1 622 63 64 ARG CB C 32.4 0.3 1 623 63 64 ARG CD C 43.5 0.3 1 624 63 64 ARG CG C 26.6 0.3 1 625 63 64 ARG N N 128.9 0.3 1 626 64 65 ASP H H 8.73 0.02 1 627 64 65 ASP HA H 4.95 0.02 1 628 64 65 ASP HB2 H 2.35 0.02 2 629 64 65 ASP HB3 H 2.33 0.02 2 630 64 65 ASP C C 173.9 0.3 1 631 64 65 ASP CA C 53.2 0.3 1 632 64 65 ASP CB C 45.9 0.3 1 633 64 65 ASP N N 126.5 0.3 1 634 65 66 PHE H H 8.22 0.02 1 635 65 66 PHE HA H 5.71 0.02 1 636 65 66 PHE HB2 H 2.76 0.02 2 637 65 66 PHE HB3 H 2.74 0.02 2 638 65 66 PHE C C 173.9 0.3 1 639 65 66 PHE CA C 55.1 0.3 1 640 65 66 PHE CB C 42.7 0.3 1 641 65 66 PHE N N 118.9 0.3 1 642 66 67 TYR H H 9.38 0.02 1 643 66 67 TYR HA H 4.87 0.02 1 644 66 67 TYR HB2 H 3.38 0.02 2 645 66 67 TYR HB3 H 2.70 0.02 2 646 66 67 TYR C C 175.6 0.3 1 647 66 67 TYR CA C 57.1 0.3 1 648 66 67 TYR CB C 42.0 0.3 1 649 66 67 TYR N N 119.4 0.3 1 650 67 68 THR H H 9.18 0.02 1 651 67 68 THR HA H 4.79 0.02 1 652 67 68 THR HB H 4.35 0.02 1 653 67 68 THR HG1 H 2.24 0.02 1 654 67 68 THR HG2 H 1.19 0.02 1 655 67 68 THR C C 172.8 0.3 1 656 67 68 THR CA C 60.4 0.3 1 657 67 68 THR CB C 68.9 0.3 1 658 67 68 THR CG2 C 22.2 0.3 1 659 67 68 THR N N 112.1 0.3 1 660 68 69 SER H H 7.90 0.02 1 661 68 69 SER HA H 4.82 0.02 1 662 68 69 SER HB2 H 4.03 0.02 2 663 68 69 SER HB3 H 4.01 0.02 2 664 68 69 SER C C 172.5 0.3 1 665 68 69 SER CA C 57.0 0.3 1 666 68 69 SER CB C 64.8 0.3 1 667 68 69 SER N N 115.5 0.3 1 668 69 70 ASP H H 8.04 0.02 1 669 69 70 ASP HA H 4.47 0.02 1 670 69 70 ASP HB2 H 2.71 0.02 2 671 69 70 ASP HB3 H 2.69 0.02 2 672 69 70 ASP C C 175.8 0.3 1 673 69 70 ASP CA C 56.3 0.3 1 674 69 70 ASP CB C 41.2 0.3 1 675 69 70 ASP N N 117.9 0.3 1 676 70 71 ALA H H 9.42 0.02 1 677 70 71 ALA HA H 4.81 0.02 1 678 70 71 ALA HB H 1.07 0.02 1 679 70 71 ALA C C 175.0 0.3 1 680 70 71 ALA CA C 50.2 0.3 1 681 70 71 ALA CB C 20.3 0.3 1 682 70 71 ALA N N 126.0 0.3 1 683 71 72 ALA H H 8.75 0.02 1 684 71 72 ALA HA H 2.97 0.02 1 685 71 72 ALA HB H 0.83 0.02 1 686 71 72 ALA C C 175.7 0.3 1 687 71 72 ALA CA C 54.4 0.3 1 688 71 72 ALA CB C 17.8 0.3 1 689 71 72 ALA N N 127.8 0.3 1 690 72 73 GLU H H 7.36 0.02 1 691 72 73 GLU HA H 4.45 0.02 1 692 72 73 GLU HB2 H 1.67 0.02 2 693 72 73 GLU HB3 H 1.42 0.02 2 694 72 73 GLU HG2 H 2.03 0.02 2 695 72 73 GLU HG3 H 1.86 0.02 2 696 72 73 GLU C C 175.5 0.3 1 697 72 73 GLU CA C 54.7 0.3 1 698 72 73 GLU CB C 32.7 0.3 1 699 72 73 GLU CG C 36.2 0.3 1 700 72 73 GLU N N 111.7 0.3 1 701 73 74 LEU H H 7.99 0.02 1 702 73 74 LEU HA H 4.17 0.02 1 703 73 74 LEU HB2 H 1.36 0.02 2 704 73 74 LEU HB3 H 1.35 0.02 2 705 73 74 LEU HD1 H 0.10 0.02 1 706 73 74 LEU HD2 H 0.09 0.02 1 707 73 74 LEU HG H 1.32 0.02 1 708 73 74 LEU C C 177.0 0.3 1 709 73 74 LEU CA C 54.0 0.3 1 710 73 74 LEU CB C 41.9 0.3 1 711 73 74 LEU CD1 C 27.2 0.3 1 712 73 74 LEU CD2 C 24.9 0.3 1 713 73 74 LEU CG C 32.1 0.3 1 714 73 74 LEU N N 122.7 0.3 1 715 74 75 SER H H 8.55 0.02 1 716 74 75 SER HA H 4.03 0.02 1 717 74 75 SER HB2 H 3.73 0.02 2 718 74 75 SER HB3 H 3.71 0.02 2 719 74 75 SER C C 174.7 0.3 1 720 74 75 SER CA C 61.2 0.3 1 721 74 75 SER CB C 62.8 0.3 1 722 74 75 SER N N 116.6 0.3 1 723 75 76 ARG H H 7.04 0.02 1 724 75 76 ARG HA H 4.39 0.02 1 725 75 76 ARG HB2 H 1.45 0.02 2 726 75 76 ARG HB3 H 1.42 0.02 2 727 75 76 ARG HD2 H 3.31 0.02 2 728 75 76 ARG HD3 H 3.11 0.02 2 729 75 76 ARG C C 174.5 0.3 1 730 75 76 ARG CA C 54.1 0.3 1 731 75 76 ARG CB C 31.5 0.3 1 732 75 76 ARG CD C 43.7 0.3 1 733 75 76 ARG CG C 26.7 0.3 1 734 75 76 ARG N N 116.8 0.3 1 735 76 77 ASP H H 8.79 0.02 1 736 76 77 ASP HA H 4.37 0.02 1 737 76 77 ASP HB2 H 2.65 0.02 2 738 76 77 ASP HB3 H 2.31 0.02 2 739 76 77 ASP C C 176.4 0.3 1 740 76 77 ASP CA C 55.2 0.3 1 741 76 77 ASP CB C 41.8 0.3 1 742 76 77 ASP N N 124.4 0.3 1 743 77 78 ASN H H 7.67 0.02 1 744 77 78 ASN HA H 3.64 0.02 1 745 77 78 ASN HB2 H 3.06 0.02 2 746 77 78 ASN HB3 H 2.61 0.02 2 747 77 78 ASN HD21 H 7.68 0.02 1 748 77 78 ASN HD22 H 6.69 0.02 1 749 77 78 ASN C C 173.0 0.3 1 750 77 78 ASN CA C 54.0 0.3 1 751 77 78 ASN CB C 36.3 0.3 1 752 77 78 ASN N N 120.8 0.3 1 753 77 78 ASN ND2 N 113.5 0.3 1 754 78 79 ASP H H 8.60 0.02 1 755 78 79 ASP HA H 4.86 0.02 1 756 78 79 ASP HB2 H 2.25 0.02 2 757 78 79 ASP HB3 H 2.05 0.02 2 758 78 79 ASP C C 176.2 0.3 1 759 78 79 ASP CA C 54.3 0.3 1 760 78 79 ASP CB C 48.1 0.3 1 761 78 79 ASP N N 114.2 0.3 1 762 79 80 ALA H H 9.19 0.02 1 763 79 80 ALA HA H 5.45 0.02 1 764 79 80 ALA HB H 1.36 0.02 1 765 79 80 ALA C C 179.7 0.3 1 766 79 80 ALA CA C 54.0 0.3 1 767 79 80 ALA CB C 19.7 0.3 1 768 79 80 ALA N N 126.8 0.3 1 769 80 81 SER H H 8.73 0.02 1 770 80 81 SER HA H 5.03 0.02 1 771 80 81 SER HB2 H 4.12 0.02 2 772 80 81 SER HB3 H 3.30 0.02 2 773 80 81 SER C C 170.5 0.3 1 774 80 81 SER CA C 57.8 0.3 1 775 80 81 SER CB C 66.8 0.3 1 776 80 81 SER N N 115.9 0.3 1 777 81 82 SER H H 7.77 0.02 1 778 81 82 SER HA H 4.58 0.02 1 779 81 82 SER HB2 H 4.37 0.02 2 780 81 82 SER HB3 H 3.79 0.02 2 781 81 82 SER C C 173.6 0.3 1 782 81 82 SER CA C 59.9 0.3 1 783 81 82 SER CB C 65.1 0.3 1 784 81 82 SER N N 105.1 0.3 1 785 82 83 VAL H H 9.44 0.02 1 786 82 83 VAL HA H 5.80 0.02 1 787 82 83 VAL HB H 2.31 0.02 1 788 82 83 VAL HG1 H 1.03 0.02 1 789 82 83 VAL HG2 H 0.98 0.02 1 790 82 83 VAL C C 173.6 0.3 1 791 82 83 VAL CA C 60.4 0.3 1 792 82 83 VAL CB C 38.2 0.3 1 793 82 83 VAL CG1 C 23.0 0.3 1 794 82 83 VAL CG2 C 22.1 0.3 1 795 82 83 VAL N N 115.2 0.3 1 796 83 84 ARG H H 9.87 0.02 1 797 83 84 ARG HA H 5.39 0.02 1 798 83 84 ARG HB2 H 1.89 0.02 2 799 83 84 ARG HB3 H 1.78 0.02 2 800 83 84 ARG HD2 H 2.86 0.02 2 801 83 84 ARG HD3 H 2.82 0.02 2 802 83 84 ARG HG2 H 1.38 0.02 2 803 83 84 ARG HG3 H 1.36 0.02 2 804 83 84 ARG C C 174.7 0.3 1 805 83 84 ARG CA C 55.9 0.3 1 806 83 84 ARG CB C 34.9 0.3 1 807 83 84 ARG CD C 43.5 0.3 1 808 83 84 ARG CG C 28.0 0.3 1 809 83 84 ARG N N 123.3 0.3 1 810 84 85 VAL H H 9.59 0.02 1 811 84 85 VAL HA H 5.15 0.02 1 812 84 85 VAL HB H 2.54 0.02 1 813 84 85 VAL HG1 H 1.00 0.02 1 814 84 85 VAL HG2 H 0.97 0.02 1 815 84 85 VAL C C 175.5 0.3 1 816 84 85 VAL CA C 61.4 0.3 1 817 84 85 VAL CB C 33.6 0.3 1 818 84 85 VAL CG1 C 21.9 0.3 1 819 84 85 VAL CG2 C 21.8 0.3 1 820 84 85 VAL N N 127.1 0.3 1 821 85 86 SER H H 9.32 0.02 1 822 85 86 SER HA H 4.99 0.02 1 823 85 86 SER HB2 H 3.85 0.02 2 824 85 86 SER HB3 H 3.82 0.02 2 825 85 86 SER C C 172.2 0.3 1 826 85 86 SER CA C 57.0 0.3 1 827 85 86 SER CB C 66.3 0.3 1 828 85 86 SER N N 122.8 0.3 1 829 86 87 LYS H H 8.79 0.02 1 830 86 87 LYS HA H 4.61 0.02 1 831 86 87 LYS HB2 H 2.27 0.02 2 832 86 87 LYS HB3 H 2.24 0.02 2 833 86 87 LYS HD2 H 1.76 0.02 2 834 86 87 LYS HD3 H 1.73 0.02 2 835 86 87 LYS HE2 H 2.68 0.02 2 836 86 87 LYS HE3 H 2.66 0.02 2 837 86 87 LYS HG2 H 1.46 0.02 2 838 86 87 LYS HG3 H 1.42 0.02 2 839 86 87 LYS C C 176.8 0.3 1 840 86 87 LYS CA C 56.1 0.3 1 841 86 87 LYS CB C 33.7 0.3 1 842 86 87 LYS CD C 29.4 0.3 1 843 86 87 LYS CE C 41.6 0.3 1 844 86 87 LYS CG C 25.5 0.3 1 845 86 87 LYS N N 120.2 0.3 1 846 87 88 MET H H 8.18 0.02 1 847 87 88 MET HA H 4.36 0.02 1 848 87 88 MET HB2 H 1.99 0.02 2 849 87 88 MET HB3 H 1.72 0.02 2 850 87 88 MET HG2 H 2.40 0.02 2 851 87 88 MET HG3 H 2.29 0.02 2 852 87 88 MET C C 175.7 0.3 1 853 87 88 MET CA C 55.3 0.3 1 854 87 88 MET CB C 33.1 0.3 1 855 87 88 MET CE C 13.5 0.3 1 856 87 88 MET CG C 34.0 0.3 1 857 87 88 MET N N 122.8 0.3 1 858 88 89 GLU H H 8.61 0.02 1 859 88 89 GLU HA H 4.39 0.02 1 860 88 89 GLU HB2 H 1.97 0.02 2 861 88 89 GLU HB3 H 1.93 0.02 2 862 88 89 GLU HG2 H 2.28 0.02 2 863 88 89 GLU HG3 H 2.26 0.02 2 864 88 89 GLU C C 176.4 0.3 1 865 88 89 GLU CA C 56.5 0.3 1 866 88 89 GLU CB C 30.3 0.3 1 867 88 89 GLU CG C 36.2 0.3 1 868 88 89 GLU N N 122.9 0.3 1 869 89 90 THR H H 8.27 0.02 1 870 89 90 THR HA H 4.42 0.02 1 871 89 90 THR HB H 4.24 0.02 1 872 89 90 THR HG1 H 2.44 0.02 1 873 89 90 THR HG2 H 1.21 0.02 1 874 89 90 THR C C 174.5 0.3 1 875 89 90 THR CA C 61.5 0.3 1 876 89 90 THR CB C 69.8 0.3 1 877 89 90 THR CG2 C 21.6 0.3 1 878 89 90 THR N N 115.5 0.3 1 879 90 91 THR H H 8.22 0.02 1 880 90 91 THR HA H 4.37 0.02 1 881 90 91 THR HB H 4.28 0.02 1 882 90 91 THR HG1 H 2.41 0.02 1 883 90 91 THR HG2 H 1.18 0.02 1 884 90 91 THR C C 173.5 0.3 1 885 90 91 THR CA C 61.4 0.3 1 886 90 91 THR CB C 69.8 0.3 1 887 90 91 THR CG2 C 21.5 0.3 1 888 90 91 THR N N 116.3 0.3 1 889 91 92 ASN H H 8.10 0.02 1 890 91 92 ASN HA H 4.47 0.02 1 891 91 92 ASN HB2 H 2.71 0.02 2 892 91 92 ASN HB3 H 2.70 0.02 2 893 91 92 ASN HD21 H 7.49 0.02 1 894 91 92 ASN HD22 H 6.79 0.02 1 895 91 92 ASN C C 179.5 0.3 1 896 91 92 ASN CA C 54.7 0.3 1 897 91 92 ASN CB C 40.3 0.3 1 898 91 92 ASN N N 126.4 0.3 1 899 91 92 ASN ND2 N 113.0 0.3 1 stop_ save_