data_16777 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; nmr chemical shift of hahellin in 8 M urea ; _BMRB_accession_number 16777 _BMRB_flat_file_name bmr16777.str _Entry_type original _Submission_date 2010-03-13 _Accession_date 2010-03-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'beta gamma crystallin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chary Kandala V.R. . 2 Srivastava Atul K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 "13C chemical shifts" 240 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'sequence specific resonance assignment of hahellin in 8 M urea' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chary Kandala V.R. . 2 Srivastava Atul K. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'beta gmma crystallin' 'hahella chejuensis' 'nmr spectroscopy' 'protein unfolding' 'unfolded protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hahellin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'beta gmma-crystallin domain' $hahellin 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_label 1 MET 2 GLY 3 GLU 4 LYS 5 THR 6 VAL 7 LYS 8 LEU 9 TYR 10 GLU 11 ASP 12 THR 13 HIS 14 PHE 15 LYS 16 GLY 17 TYR 18 SER 19 VAL 20 GLU 21 LEU 22 PRO 23 VAL 24 GLY 25 ASP 26 TYR 27 ASN 28 LEU 29 SER 30 SER 31 LEU 32 ILE 33 SER 34 ARG 35 GLY 36 ALA 37 LEU 38 ASN 39 ASP 40 ASP 41 LEU 42 SER 43 SER 44 ALA 45 ARG 46 VAL 47 PRO 48 SER 49 GLY 50 LEU 51 ARG 52 LEU 53 GLU 54 VAL 55 PHE 56 GLN 57 HIS 58 ASN 59 ASN 60 PHE 61 LYS 62 GLY 63 VAL 64 ARG 65 ASP 66 PHE 67 TYR 68 THR 69 SER 70 ASP 71 ALA 72 ALA 73 GLU 74 LEU 75 SER 76 ARG 77 ASP 78 ASN 79 ASP 80 ALA 81 SER 82 SER 83 VAL 84 ARG 85 VAL 86 SER 87 LYS 88 MET 89 GLU 90 THR 91 THR 92 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 15743 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $hahellin 'Hahella chejuensis' 158327 Bacteria . Hahella chejuensis 'KCTC 2396' YP_434263 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 800 uM '[U-100% 15N]' D2O 8 % [U-2H] TRIS 10 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'calcium chloride' 20 mM 'natural abundance' H2O 92 % 'natural abundance' Urea 8 M 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hahellin 700 uM '[U-100% 13C; U-100% 15N]' D2O 8 % 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'calcium chloride' 20 mM 'natural abundance' Urea 8 M 'natural abundance' H2O 92 % '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 'chemical shift calculation' processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address '(CANTINA) Verlag Goldau' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.75 . 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 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_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNHA' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'beta gmma-crystallin domain' _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 THR H H 8.31 0.02 1 2 5 5 THR HA H 4.36 0.02 1 3 5 5 THR HB H 4.16 0.02 1 4 5 5 THR HG2 H 1.23 0.02 1 5 5 5 THR C C 176.9 0.3 1 6 5 5 THR CA C 61.6 0.3 1 7 5 5 THR CB C 69.8 0.3 1 8 5 5 THR N N 116.7 0.3 1 9 6 6 VAL H H 8.31 0.02 1 10 6 6 VAL HA H 4.13 0.02 1 11 6 6 VAL HB H 2.04 0.02 1 12 6 6 VAL HG2 H 0.93 0.02 1 13 6 6 VAL C C 175.7 0.3 1 14 6 6 VAL CA C 61.8 0.3 1 15 6 6 VAL CB C 32.9 0.3 1 16 6 6 VAL N N 123.4 0.3 1 17 7 7 LYS H H 8.48 0.02 1 18 7 7 LYS HA H 4.31 0.02 1 19 7 7 LYS HB3 H 1.68 0.02 1 20 7 7 LYS HG2 H 1.33 0.02 1 21 7 7 LYS C C 175.5 0.3 1 22 7 7 LYS CA C 55.8 0.3 1 23 7 7 LYS CB C 33.0 0.3 1 24 7 7 LYS N N 126.4 0.3 1 25 8 8 LEU H H 8.40 0.02 1 26 8 8 LEU HA H 4.30 0.02 1 27 8 8 LEU HB2 H 1.50 0.02 1 28 8 8 LEU C C 174.5 0.3 1 29 8 8 LEU CA C 54.8 0.3 1 30 8 8 LEU CB C 42.4 0.3 1 31 8 8 LEU N N 124.9 0.3 1 32 9 9 TYR H H 8.36 0.02 1 33 9 9 TYR HA H 4.58 0.02 1 34 9 9 TYR HB3 H 2.98 0.02 1 35 9 9 TYR C C 175.6 0.3 1 36 9 9 TYR CA C 57.6 0.3 1 37 9 9 TYR CB C 38.8 0.3 1 38 9 9 TYR N N 121.0 0.3 1 39 10 10 GLU H H 8.46 0.02 1 40 10 10 GLU HA H 4.28 0.02 1 41 10 10 GLU HB2 H 1.95 0.02 1 42 10 10 GLU HG2 H 2.23 0.02 1 43 10 10 GLU C C 175.5 0.3 1 44 10 10 GLU CA C 56.1 0.3 1 45 10 10 GLU CB C 30.7 0.3 1 46 10 10 GLU N N 122.7 0.3 1 47 11 11 ASP H H 8.48 0.02 1 48 11 11 ASP HA H 4.66 0.02 1 49 11 11 ASP HB2 H 2.71 0.02 1 50 11 11 ASP C C 174.8 0.3 1 51 11 11 ASP CA C 54.1 0.3 1 52 11 11 ASP CB C 41.3 0.3 1 53 11 11 ASP N N 122.2 0.3 1 54 12 12 THR H H 8.17 0.02 1 55 12 12 THR HA H 4.25 0.02 1 56 12 12 THR HB H 4.23 0.02 1 57 12 12 THR HG2 H 1.14 0.02 1 58 12 12 THR C C 176.8 0.3 1 59 12 12 THR CA C 61.9 0.3 1 60 12 12 THR CB C 69.5 0.3 1 61 12 12 THR N N 114.2 0.3 1 62 13 13 HIS H H 8.35 0.02 1 63 13 13 HIS C C 176.2 0.3 1 64 13 13 HIS CA C 56.0 0.3 1 65 13 13 HIS CB C 30.5 0.3 1 66 13 13 HIS N N 121.9 0.3 1 67 14 14 PHE H H 8.25 0.02 1 68 14 14 PHE HA H 4.55 0.02 1 69 14 14 PHE HB3 H 3.05 0.02 1 70 14 14 PHE C C 175.5 0.3 1 71 14 14 PHE CA C 57.7 0.3 1 72 14 14 PHE CB C 39.3 0.3 1 73 14 14 PHE N N 122.1 0.3 1 74 15 15 LYS H H 8.37 0.02 1 75 15 15 LYS C C 174.9 0.3 1 76 15 15 LYS CA C 56.0 0.3 1 77 15 15 LYS CB C 32.9 0.3 1 78 15 15 LYS N N 124.6 0.3 1 79 16 16 GLY H H 7.52 0.02 1 80 16 16 GLY HA2 H 3.81 0.02 1 81 16 16 GLY C C 178.0 0.3 1 82 16 16 GLY CA C 44.9 0.3 1 83 16 16 GLY N N 108.8 0.3 1 84 17 17 TYR H H 8.12 0.02 1 85 17 17 TYR HA H 4.62 0.02 1 86 17 17 TYR HB3 H 2.99 0.02 1 87 17 17 TYR C C 175.6 0.3 1 88 17 17 TYR CA C 57.5 0.3 1 89 17 17 TYR CB C 39.0 0.3 1 90 17 17 TYR N N 120.0 0.3 1 91 18 18 SER H H 8.44 0.02 1 92 18 18 SER HA H 4.52 0.02 1 93 18 18 SER HB2 H 3.82 0.02 1 94 18 18 SER C C 177.1 0.3 1 95 18 18 SER CA C 57.7 0.3 1 96 18 18 SER CB C 63.9 0.3 1 97 18 18 SER N N 118.2 0.3 1 98 19 19 VAL H H 8.21 0.02 1 99 19 19 VAL HA H 4.16 0.02 1 100 19 19 VAL HB H 2.10 0.02 1 101 19 19 VAL HG2 H 0.95 0.02 1 102 19 19 VAL C C 175.6 0.3 1 103 19 19 VAL CA C 61.9 0.3 1 104 19 19 VAL CB C 32.7 0.3 1 105 19 19 VAL N N 121.8 0.3 1 106 20 20 GLU H H 8.44 0.02 1 107 20 20 GLU HA H 4.31 0.02 1 108 20 20 GLU HB2 H 1.94 0.02 1 109 20 20 GLU HG2 H 2.26 0.02 1 110 20 20 GLU C C 175.4 0.3 1 111 20 20 GLU CA C 55.9 0.3 1 112 20 20 GLU CB C 30.3 0.3 1 113 20 20 GLU N N 124.4 0.3 1 114 21 21 LEU H H 8.37 0.02 1 115 21 21 LEU HA H 4.61 0.02 1 116 21 21 LEU HB2 H 1.60 0.02 1 117 21 21 LEU C C 176.2 0.3 1 118 21 21 LEU CA C 52.7 0.3 1 119 21 21 LEU CB C 41.7 0.3 1 120 21 21 LEU N N 125.1 0.3 1 121 23 23 VAL H H 8.30 0.02 1 122 23 23 VAL HA H 4.10 0.02 1 123 23 23 VAL HB H 2.07 0.02 1 124 23 23 VAL HG2 H 0.98 0.02 1 125 23 23 VAL C C 174.7 0.3 1 126 23 23 VAL CA C 62.3 0.3 1 127 23 23 VAL CB C 32.7 0.3 1 128 23 23 VAL N N 120.6 0.3 1 129 24 24 GLY H H 8.37 0.02 1 130 24 24 GLY HA2 H 3.93 0.02 1 131 24 24 GLY C C 177.9 0.3 1 132 24 24 GLY CA C 44.9 0.3 1 133 24 24 GLY N N 112.2 0.3 1 134 25 25 ASP H H 8.23 0.02 1 135 25 25 ASP HA H 4.60 0.02 1 136 25 25 ASP HB2 H 2.60 0.02 1 137 25 25 ASP C C 175.3 0.3 1 138 25 25 ASP CA C 54.0 0.3 1 139 25 25 ASP CB C 41.3 0.3 1 140 25 25 ASP N N 120.8 0.3 1 141 26 26 TYR H H 8.19 0.02 1 142 26 26 TYR HA H 4.55 0.02 1 143 26 26 TYR HB3 H 2.99 0.02 1 144 26 26 TYR C C 175.8 0.3 1 145 26 26 TYR CA C 57.7 0.3 1 146 26 26 TYR CB C 38.7 0.3 1 147 26 26 TYR N N 120.9 0.3 1 148 27 27 ASN H H 8.52 0.02 1 149 27 27 ASN HA H 4.70 0.02 1 150 27 27 ASN HB2 H 2.78 0.02 1 151 27 27 ASN C C 176.0 0.3 1 152 27 27 ASN CA C 53.1 0.3 1 153 27 27 ASN CB C 38.8 0.3 1 154 27 27 ASN N N 120.4 0.3 1 155 28 28 LEU H H 8.23 0.02 1 156 28 28 LEU HA H 4.32 0.02 1 157 28 28 LEU HB2 H 1.66 0.02 1 158 28 28 LEU C C 173.7 0.3 1 159 28 28 LEU CA C 55.5 0.3 1 160 28 28 LEU CB C 42.0 0.3 1 161 28 28 LEU N N 123.0 0.3 1 162 30 30 SER H H 8.31 0.02 1 163 30 30 SER HA H 4.43 0.02 1 164 30 30 SER HB2 H 3.90 0.02 1 165 30 30 SER C C 176.8 0.3 1 166 30 30 SER CA C 58.5 0.3 1 167 30 30 SER CB C 63.5 0.3 1 168 30 30 SER N N 117.8 0.3 1 169 31 31 LEU H H 8.18 0.02 1 170 31 31 LEU HA H 4.35 0.02 1 171 31 31 LEU HB2 H 1.63 0.02 1 172 31 31 LEU C C 174.0 0.3 1 173 31 31 LEU CA C 55.3 0.3 1 174 31 31 LEU CB C 42.1 0.3 1 175 31 31 LEU N N 123.9 0.3 1 176 32 32 ILE H H 8.13 0.02 1 177 32 32 ILE HA H 4.18 0.02 1 178 32 32 ILE HB H 1.87 0.02 1 179 32 32 ILE HG13 H 0.92 0.02 1 180 32 32 ILE C C 175.1 0.3 1 181 32 32 ILE CA C 61.0 0.3 1 182 32 32 ILE CB C 38.7 0.3 1 183 32 32 ILE N N 121.4 0.3 1 184 33 33 SER H H 8.40 0.02 1 185 33 33 SER HA H 4.48 0.02 1 186 33 33 SER HB2 H 3.88 0.02 1 187 33 33 SER C C 176.7 0.3 1 188 33 33 SER CA C 58.1 0.3 1 189 33 33 SER CB C 63.4 0.3 1 190 33 33 SER N N 120.1 0.3 1 191 34 34 ARG H H 8.48 0.02 1 192 34 34 ARG HA H 4.35 0.02 1 193 34 34 ARG HB2 H 1.86 0.02 2 194 34 34 ARG HB3 H 1.74 0.02 2 195 34 34 ARG C C 174.7 0.3 1 196 34 34 ARG CA C 56.1 0.3 1 197 34 34 ARG CB C 30.8 0.3 1 198 34 34 ARG N N 123.7 0.3 1 199 35 35 GLY H H 8.41 0.02 1 200 35 35 GLY HA2 H 3.97 0.02 1 201 35 35 GLY C C 177.7 0.3 1 202 35 35 GLY CA C 45.0 0.3 1 203 35 35 GLY N N 109.8 0.3 1 204 36 36 ALA H H 8.20 0.02 1 205 36 36 ALA HA H 4.33 0.02 1 206 36 36 ALA HB H 1.41 0.02 1 207 36 36 ALA C C 173.6 0.3 1 208 36 36 ALA CA C 52.2 0.3 1 209 36 36 ALA CB C 19.6 0.3 1 210 36 36 ALA N N 123.9 0.3 1 211 37 37 LEU H H 8.30 0.02 1 212 37 37 LEU HA H 4.34 0.02 1 213 37 37 LEU HB2 H 1.64 0.02 1 214 37 37 LEU C C 174.2 0.3 1 215 37 37 LEU CA C 55.0 0.3 1 216 37 37 LEU CB C 42.2 0.3 1 217 37 37 LEU N N 121.4 0.3 1 218 38 38 ASN H H 8.48 0.02 1 219 38 38 ASN HA H 4.69 0.02 1 220 38 38 ASN HB2 H 2.81 0.02 1 221 38 38 ASN C C 176.4 0.3 1 222 38 38 ASN CA C 53.1 0.3 1 223 38 38 ASN CB C 38.9 0.3 1 224 38 38 ASN N N 119.4 0.3 1 225 39 39 ASP H H 8.36 0.02 1 226 39 39 ASP HA H 4.64 0.02 1 227 39 39 ASP HB2 H 2.68 0.02 1 228 39 39 ASP C C 175.4 0.3 1 229 39 39 ASP CA C 54.3 0.3 1 230 39 39 ASP CB C 41.1 0.3 1 231 39 39 ASP N N 121.2 0.3 1 232 40 40 ASP H H 8.38 0.02 1 233 40 40 ASP HA H 4.64 0.02 1 234 40 40 ASP HB2 H 2.73 0.02 1 235 40 40 ASP C C 174.7 0.3 1 236 40 40 ASP CA C 54.3 0.3 1 237 40 40 ASP CB C 41.0 0.3 1 238 40 40 ASP N N 120.8 0.3 1 239 41 41 LEU H H 8.29 0.02 1 240 41 41 LEU HA H 4.35 0.02 1 241 41 41 LEU HB2 H 1.69 0.02 1 242 41 41 LEU C C 173.5 0.3 1 243 41 41 LEU CA C 55.3 0.3 1 244 41 41 LEU CB C 41.5 0.3 1 245 41 41 LEU N N 122.6 0.3 1 246 42 42 SER H H 8.36 0.02 1 247 42 42 SER HA H 4.42 0.02 1 248 42 42 SER HB2 H 3.92 0.02 1 249 42 42 SER C C 176.4 0.3 1 250 42 42 SER CA C 58.8 0.3 1 251 42 42 SER CB C 63.5 0.3 1 252 42 42 SER N N 116.2 0.3 1 253 43 43 SER H H 8.24 0.02 1 254 43 43 SER HA H 4.45 0.02 1 255 43 43 SER HB2 H 3.91 0.02 1 256 43 43 SER C C 177.0 0.3 1 257 43 43 SER CA C 58.3 0.3 1 258 43 43 SER CB C 63.4 0.3 1 259 43 43 SER N N 117.6 0.3 1 260 44 44 ALA H H 8.21 0.02 1 261 44 44 ALA HA H 4.33 0.02 1 262 44 44 ALA HB H 1.41 0.02 1 263 44 44 ALA C C 173.9 0.3 1 264 44 44 ALA CA C 52.3 0.3 1 265 44 44 ALA CB C 18.7 0.3 1 266 44 44 ALA N N 125.6 0.3 1 267 45 45 ARG H H 8.29 0.02 1 268 45 45 ARG HA H 4.35 0.02 1 269 45 45 ARG HB3 H 1.74 0.02 1 270 45 45 ARG CA C 55.8 0.3 1 271 45 45 ARG CB C 30.8 0.3 1 272 45 45 ARG N N 120.7 0.3 1 273 46 46 VAL H H 8.26 0.02 1 274 46 46 VAL HA H 4.42 0.02 1 275 46 46 VAL HB H 2.10 0.02 1 276 46 46 VAL HG2 H 1.00 0.02 1 277 46 46 VAL C C 176.8 0.3 1 278 46 46 VAL CA C 59.6 0.3 1 279 46 46 VAL CB C 32.6 0.3 1 280 46 46 VAL N N 122.7 0.3 1 281 48 48 SER H H 8.47 0.02 1 282 48 48 SER HA H 4.42 0.02 1 283 48 48 SER HB2 H 3.91 0.02 1 284 48 48 SER C C 176.1 0.3 1 285 48 48 SER CA C 58.5 0.3 1 286 48 48 SER CB C 63.7 0.3 1 287 48 48 SER N N 116.6 0.3 1 288 49 49 GLY H H 8.48 0.02 1 289 49 49 GLY HA2 H 3.99 0.02 1 290 49 49 GLY C C 177.5 0.3 1 291 49 49 GLY CA C 45.1 0.3 1 292 49 49 GLY N N 110.9 0.3 1 293 50 50 LEU H H 8.06 0.02 1 294 50 50 LEU HA H 4.32 0.02 1 295 50 50 LEU HB2 H 1.59 0.02 1 296 50 50 LEU C C 174.3 0.3 1 297 50 50 LEU CA C 54.9 0.3 1 298 50 50 LEU CB C 42.6 0.3 1 299 50 50 LEU N N 121.8 0.3 1 300 51 51 ARG H H 8.56 0.02 1 301 51 51 ARG HA H 4.37 0.02 1 302 51 51 ARG HB3 H 1.76 0.02 1 303 51 51 ARG C C 175.4 0.3 1 304 51 51 ARG CA C 55.7 0.3 1 305 51 51 ARG CB C 30.7 0.3 1 306 51 51 ARG N N 123.3 0.3 1 307 52 52 LEU H H 8.43 0.02 1 308 52 52 LEU HA H 4.35 0.02 1 309 52 52 LEU HB2 H 1.59 0.02 1 310 52 52 LEU C C 174.2 0.3 1 311 52 52 LEU CA C 54.8 0.3 1 312 52 52 LEU CB C 42.3 0.3 1 313 52 52 LEU N N 124.9 0.3 1 314 53 53 GLU H H 8.63 0.02 1 315 53 53 GLU HA H 4.29 0.02 1 316 53 53 GLU HB3 H 1.90 0.02 1 317 53 53 GLU HG2 H 2.28 0.02 1 318 53 53 GLU C C 175.1 0.3 1 319 53 53 GLU CA C 56.3 0.3 1 320 53 53 GLU CB C 30.2 0.3 1 321 53 53 GLU N N 122.8 0.3 1 322 54 54 VAL H H 8.15 0.02 1 323 54 54 VAL HA H 4.06 0.02 1 324 54 54 VAL HB H 1.98 0.02 1 325 54 54 VAL HG2 H 0.86 0.02 1 326 54 54 VAL C C 175.6 0.3 1 327 54 54 VAL CA C 61.9 0.3 1 328 54 54 VAL CB C 32.7 0.3 1 329 54 54 VAL N N 121.2 0.3 1 330 55 55 PHE H H 8.36 0.02 1 331 55 55 PHE HA H 4.66 0.02 1 332 55 55 PHE HB3 H 3.00 0.02 1 333 55 55 PHE C C 175.8 0.3 1 334 55 55 PHE CA C 57.3 0.3 1 335 55 55 PHE CB C 39.5 0.3 1 336 55 55 PHE N N 124.3 0.3 1 337 56 56 GLN H H 8.39 0.02 1 338 56 56 GLN HA H 4.31 0.02 1 339 56 56 GLN HB2 H 2.26 0.02 2 340 56 56 GLN HB3 H 1.94 0.02 2 341 56 56 GLN C C 176.0 0.3 1 342 56 56 GLN CA C 55.4 0.3 1 343 56 56 GLN CB C 29.6 0.3 1 344 56 56 GLN N N 122.7 0.3 1 345 59 59 ASN H H 8.63 0.02 1 346 59 59 ASN HA H 4.71 0.02 1 347 59 59 ASN HB2 H 2.72 0.02 1 348 59 59 ASN C C 176.5 0.3 1 349 59 59 ASN CA C 53.0 0.3 1 350 59 59 ASN CB C 38.5 0.3 1 351 59 59 ASN N N 119.9 0.3 1 352 60 60 PHE H H 8.25 0.02 1 353 60 60 PHE HA H 4.60 0.02 1 354 60 60 PHE HB3 H 3.08 0.02 1 355 60 60 PHE C C 175.5 0.3 1 356 60 60 PHE CA C 57.7 0.3 1 357 60 60 PHE CB C 39.1 0.3 1 358 60 60 PHE N N 121.0 0.3 1 359 61 61 LYS H H 8.33 0.02 1 360 61 61 LYS HA H 4.29 0.02 1 361 61 61 LYS HB3 H 1.73 0.02 1 362 61 61 LYS HG2 H 1.37 0.02 1 363 61 61 LYS C C 174.8 0.3 1 364 61 61 LYS CA C 56.1 0.3 1 365 61 61 LYS CB C 32.9 0.3 1 366 61 61 LYS N N 123.9 0.3 1 367 62 62 GLY H H 7.90 0.02 1 368 62 62 GLY HA2 H 3.92 0.02 1 369 62 62 GLY C C 177.6 0.3 1 370 62 62 GLY CA C 45.0 0.3 1 371 62 62 GLY N N 109.7 0.3 1 372 63 63 VAL H H 8.10 0.02 1 373 63 63 VAL HA H 4.14 0.02 1 374 63 63 VAL HB H 2.08 0.02 1 375 63 63 VAL HG2 H 0.95 0.02 1 376 63 63 VAL C C 175.2 0.3 1 377 63 63 VAL CA C 62.0 0.3 1 378 63 63 VAL CB C 32.7 0.3 1 379 63 63 VAL N N 119.4 0.3 1 380 64 64 ARG H H 8.48 0.02 1 381 64 64 ARG HA H 4.31 0.02 1 382 64 64 ARG HB3 H 1.67 0.02 1 383 64 64 ARG C C 175.6 0.3 1 384 64 64 ARG CA C 55.8 0.3 1 385 64 64 ARG CB C 30.8 0.3 1 386 64 64 ARG N N 124.8 0.3 1 387 65 65 ASP H H 8.35 0.02 1 388 65 65 ASP HA H 4.58 0.02 1 389 65 65 ASP HB2 H 2.57 0.02 1 390 65 65 ASP C C 175.6 0.3 1 391 65 65 ASP CA C 54.0 0.3 1 392 65 65 ASP CB C 41.3 0.3 1 393 65 65 ASP N N 122.0 0.3 1 394 66 66 PHE H H 8.21 0.02 1 395 66 66 PHE HA H 4.54 0.02 1 396 66 66 PHE HB3 H 2.97 0.02 1 397 66 66 PHE C C 176.1 0.3 1 398 66 66 PHE CA C 57.7 0.3 1 399 66 66 PHE CB C 39.5 0.3 1 400 66 66 PHE N N 120.6 0.3 1 401 67 67 TYR H H 8.29 0.02 1 402 67 67 TYR HA H 4.59 0.02 1 403 67 67 TYR HB3 H 2.99 0.02 1 404 67 67 TYR C C 175.6 0.3 1 405 67 67 TYR CA C 57.7 0.3 1 406 67 67 TYR CB C 39.0 0.3 1 407 67 67 TYR N N 121.6 0.3 1 408 68 68 THR H H 8.11 0.02 1 409 68 68 THR HA H 4.37 0.02 1 410 68 68 THR HB H 4.25 0.02 1 411 68 68 THR HG2 H 1.21 0.02 1 412 68 68 THR C C 177.1 0.3 1 413 68 68 THR CA C 61.2 0.3 1 414 68 68 THR CB C 69.9 0.3 1 415 68 68 THR N N 116.0 0.3 1 416 69 69 SER H H 8.37 0.02 1 417 69 69 SER HA H 4.47 0.02 1 418 69 69 SER HB2 H 3.90 0.02 1 419 69 69 SER C C 177.0 0.3 1 420 69 69 SER CA C 58.1 0.3 1 421 69 69 SER CB C 63.9 0.3 1 422 69 69 SER N N 118.1 0.3 1 423 70 70 ASP H H 8.45 0.02 1 424 70 70 ASP HA H 4.59 0.02 1 425 70 70 ASP HB2 H 2.69 0.02 1 426 70 70 ASP C C 175.3 0.3 1 427 70 70 ASP CA C 54.2 0.3 1 428 70 70 ASP CB C 41.1 0.3 1 429 70 70 ASP N N 122.9 0.3 1 430 71 71 ALA H H 8.21 0.02 1 431 71 71 ALA HA H 4.25 0.02 1 432 71 71 ALA HB H 1.41 0.02 1 433 71 71 ALA C C 173.7 0.3 1 434 71 71 ALA CA C 52.6 0.3 1 435 71 71 ALA CB C 18.8 0.3 1 436 71 71 ALA N N 124.4 0.3 1 437 72 72 ALA H H 8.26 0.02 1 438 72 72 ALA HA H 4.24 0.02 1 439 72 72 ALA HB H 1.42 0.02 1 440 72 72 ALA C C 173.4 0.3 1 441 72 72 ALA CA C 52.6 0.3 1 442 72 72 ALA CB C 18.7 0.3 1 443 72 72 ALA N N 123.2 0.3 1 444 73 73 GLU H H 8.34 0.02 1 445 73 73 GLU HA H 4.24 0.02 1 446 73 73 GLU HB2 H 2.00 0.02 1 447 73 73 GLU HG2 H 2.29 0.02 1 448 73 73 GLU C C 174.8 0.3 1 449 73 73 GLU CA C 56.5 0.3 1 450 73 73 GLU CB C 30.1 0.3 1 451 73 73 GLU N N 119.9 0.3 1 452 74 74 LEU H H 8.21 0.02 1 453 74 74 LEU HA H 4.37 0.02 1 454 74 74 LEU HB2 H 1.65 0.02 1 455 74 74 LEU C C 173.9 0.3 1 456 74 74 LEU CA C 55.0 0.3 1 457 74 74 LEU CB C 42.2 0.3 1 458 74 74 LEU N N 123.0 0.3 1 459 75 75 SER H H 8.37 0.02 1 460 75 75 SER HA H 4.45 0.02 1 461 75 75 SER HB2 H 3.90 0.02 1 462 75 75 SER C C 176.6 0.3 1 463 75 75 SER CA C 58.2 0.3 1 464 75 75 SER CB C 63.5 0.3 1 465 75 75 SER N N 116.9 0.3 1 466 76 76 ARG H H 8.47 0.02 1 467 76 76 ARG HA H 4.37 0.02 1 468 76 76 ARG HB2 H 1.88 0.02 2 469 76 76 ARG HB3 H 1.67 0.02 2 470 76 76 ARG C C 175.3 0.3 1 471 76 76 ARG CA C 56.1 0.3 1 472 76 76 ARG CB C 30.8 0.3 1 473 76 76 ARG N N 123.5 0.3 1 474 77 77 ASP H H 8.40 0.02 1 475 77 77 ASP HA H 4.66 0.02 1 476 77 77 ASP HB2 H 2.68 0.02 1 477 77 77 ASP C C 175.2 0.3 1 478 77 77 ASP CA C 54.3 0.3 1 479 77 77 ASP CB C 41.1 0.3 1 480 77 77 ASP N N 121.1 0.3 1 481 78 78 ASN H H 8.41 0.02 1 482 78 78 ASN HA H 4.68 0.02 1 483 78 78 ASN HB2 H 2.81 0.02 1 484 78 78 ASN C C 176.3 0.3 1 485 78 78 ASN CA C 53.2 0.3 1 486 78 78 ASN CB C 38.9 0.3 1 487 78 78 ASN N N 119.3 0.3 1 488 79 79 ASP H H 8.37 0.02 1 489 79 79 ASP HA H 4.63 0.02 1 490 79 79 ASP HB2 H 2.73 0.02 1 491 79 79 ASP C C 175.0 0.3 1 492 79 79 ASP CA C 54.3 0.3 1 493 79 79 ASP CB C 41.1 0.3 1 494 79 79 ASP N N 121.0 0.3 1 495 80 80 ALA H H 8.30 0.02 1 496 80 80 ALA HA H 4.31 0.02 1 497 80 80 ALA HB H 1.45 0.02 1 498 80 80 ALA C C 173.4 0.3 1 499 80 80 ALA CA C 52.8 0.3 1 500 80 80 ALA CB C 19.0 0.3 1 501 80 80 ALA N N 124.8 0.3 1 502 81 81 SER H H 8.33 0.02 1 503 81 81 SER HA H 4.44 0.02 1 504 81 81 SER HB2 H 3.93 0.02 1 505 81 81 SER C C 176.5 0.3 1 506 81 81 SER CA C 58.7 0.3 1 507 81 81 SER CB C 63.4 0.3 1 508 81 81 SER N N 114.5 0.3 1 509 82 82 SER H H 8.24 0.02 1 510 82 82 SER HA H 4.57 0.02 1 511 82 82 SER HB2 H 3.90 0.02 1 512 82 82 SER C C 177.0 0.3 1 513 82 82 SER CA C 58.4 0.3 1 514 82 82 SER CB C 63.4 0.3 1 515 82 82 SER N N 117.8 0.3 1 516 83 83 VAL H H 8.05 0.02 1 517 83 83 VAL HA H 4.12 0.02 1 518 83 83 VAL HB H 2.07 0.02 1 519 83 83 VAL HG2 H 0.95 0.02 1 520 83 83 VAL C C 175.4 0.3 1 521 83 83 VAL CA C 62.2 0.3 1 522 83 83 VAL CB C 32.6 0.3 1 523 83 83 VAL N N 121.7 0.3 1 524 84 84 ARG H H 8.45 0.02 1 525 84 84 ARG HA H 4.42 0.02 1 526 84 84 ARG HB2 H 1.77 0.02 2 527 84 84 ARG HB3 H 1.62 0.02 2 528 84 84 ARG C C 175.2 0.3 1 529 84 84 ARG CA C 55.8 0.3 1 530 84 84 ARG CB C 30.7 0.3 1 531 84 84 ARG N N 125.7 0.3 1 532 85 85 VAL H H 8.32 0.02 1 533 85 85 VAL HA H 4.17 0.02 1 534 85 85 VAL HB H 2.09 0.02 1 535 85 85 VAL HG2 H 0.96 0.02 1 536 85 85 VAL C C 175.6 0.3 1 537 85 85 VAL CA C 61.8 0.3 1 538 85 85 VAL CB C 32.9 0.3 1 539 85 85 VAL N N 122.3 0.3 1 540 86 86 SER H H 8.51 0.02 1 541 86 86 SER HA H 4.66 0.02 1 542 86 86 SER HB2 H 3.87 0.02 1 543 86 86 SER C C 176.9 0.3 1 544 86 86 SER CA C 57.9 0.3 1 545 86 86 SER CB C 63.8 0.3 1 546 86 86 SER N N 120.3 0.3 1 547 88 88 MET H H 8.51 0.02 1 548 88 88 MET HA H 4.45 0.02 1 549 88 88 MET HB2 H 2.04 0.02 1 550 88 88 MET HG2 H 2.57 0.02 1 551 88 88 MET C C 175.2 0.3 1 552 88 88 MET CA C 55.4 0.3 1 553 88 88 MET CB C 32.9 0.3 1 554 88 88 MET N N 122.2 0.3 1 555 89 89 GLU H H 8.61 0.02 1 556 89 89 GLU HA H 4.43 0.02 1 557 89 89 GLU HB3 H 1.98 0.02 1 558 89 89 GLU HG2 H 2.28 0.02 1 559 89 89 GLU C C 175.0 0.3 1 560 89 89 GLU CA C 56.3 0.3 1 561 89 89 GLU CB C 30.3 0.3 1 562 89 89 GLU N N 122.9 0.3 1 563 90 90 THR H H 8.32 0.02 1 564 90 90 THR HA H 4.49 0.02 1 565 90 90 THR HB H 4.40 0.02 1 566 90 90 THR HG2 H 1.24 0.02 1 567 90 90 THR C C 176.7 0.3 1 568 90 90 THR CA C 61.3 0.3 1 569 90 90 THR CB C 69.8 0.3 1 570 90 90 THR N N 115.1 0.3 1 571 91 91 THR H H 8.29 0.02 1 572 91 91 THR HA H 4.41 0.02 1 573 91 91 THR HB H 4.31 0.02 1 574 91 91 THR C C 177.7 0.3 1 575 91 91 THR CA C 61.4 0.3 1 576 91 91 THR CB C 69.9 0.3 1 577 91 91 THR N N 115.9 0.3 1 578 92 92 ASN H H 8.18 0.02 1 579 92 92 ASN HA H 4.50 0.02 1 580 92 92 ASN HB2 H 2.76 0.02 1 581 92 92 ASN C C 171.8 0.3 1 582 92 92 ASN CA C 54.7 0.3 1 583 92 92 ASN CB C 40.1 0.3 1 584 92 92 ASN N N 126.5 0.3 1 stop_ save_