data_19611 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Enzymatic cyclisation of kalata B1 using sortase A ; _BMRB_accession_number 19611 _BMRB_flat_file_name bmr19611.str _Entry_type original _Submission_date 2013-11-12 _Accession_date 2013-11-12 _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 Jia Xinying . . 2 Schroeder Christina I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 156 "13C chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-25 update BMRB 'update entry citation' 2014-01-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Semienzymatic cyclization of disulfide-rich peptides using Sortase A.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24425873 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jia Xinying . . 2 Kwon Soohyun . . 3 Wang 'Ching-I Anderson' . . 4 Huang Yen-Hua . . 5 Chan Lai Y. . 6 Tan 'Chia Chia' . . 7 Rosengren 'K. Johan' . . 8 Mulvenna Jason P. . 9 Schroeder Christina I. . 10 Craik David J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6627 _Page_last 6638 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Enzymatic cyclisation of kalata B1 using sortase A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Enzymatic cyclisation of kalata B1 using sortase A' $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 3189.603 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GGGCGETCVGGTCNTPGCTC SWPVCTRNGLPVT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 GLY 4 CYS 5 GLY 6 GLU 7 THR 8 CYS 9 VAL 10 GLY 11 GLY 12 THR 13 CYS 14 ASN 15 THR 16 PRO 17 GLY 18 CYS 19 THR 20 CYS 21 SER 22 TRP 23 PRO 24 VAL 25 CYS 26 THR 27 ARG 28 ASN 29 GLY 30 LEU 31 PRO 32 VAL 33 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 16235 "loop 6" 75.76 29 100.00 100.00 7.69e-07 BMRB 18506 Tg_Micronemal_Protein_5 66.67 29 100.00 100.00 1.20e-04 BMRB 18536 entity 66.67 29 100.00 100.00 1.20e-04 PDB 1JJZ "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" 72.73 29 100.00 100.00 4.80e-06 PDB 1K48 "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" 72.73 29 100.00 100.00 4.80e-06 PDB 1KAL "Elucidation Of The Primary And Three-Dimensional Structure Of The Uterotonic Polypeptide Kalata B1" 51.52 29 100.00 100.00 1.52e+00 PDB 1NB1 "High Resolution Solution Structure Of Kalata B1" 87.88 29 100.00 100.00 1.20e-09 PDB 1ORX "Solution Structure Of The Acyclic Permutant Des-(24-28)- Kalata B1" 69.70 24 100.00 100.00 4.21e-05 PDB 1ZNU "Structure Of Cyclotide Kalata B1 In Dpc Micelles Solution" 84.85 29 100.00 100.00 5.24e-09 PDB 2KHB "Solution Structure Of Linear Kalata B1 (Loop 6)" 75.76 29 100.00 100.00 7.69e-07 PDB 2LUR "Nmr Solution Structure Of Kb1[ghrw;23-28]" 66.67 29 100.00 100.00 1.20e-04 PDB 2MH1 "Enzymatic Cyclisation Of Kalata B1 Using Sortase A" 100.00 33 100.00 100.00 7.86e-12 PDB 4TTM "Racemic Structure Of Kalata B1 (kb1)" 75.76 29 100.00 100.00 7.69e-07 GB AAL05477 "kalata B1 precursor [Oldenlandia affinis]" 84.85 124 100.00 100.00 3.83e-11 GB ACI29319 "kalata B1 precursor protein, partial [Oldenlandia affinis]" 84.85 121 100.00 100.00 4.52e-11 GB ADJ17473 "cyclotide precursor Oak10, partial [Oldenlandia affinis]" 84.85 106 100.00 100.00 8.25e-11 PIR A56283 "kalata B1 [validated] - Oldenlandia affinis" 51.52 29 100.00 100.00 1.40e+00 SP P56254 "RecName: Full=Kalata-B1; Flags: Precursor" 84.85 124 100.00 100.00 3.83e-11 SP P85185 "RecName: Full=Cycloviolacin-O22" 75.76 29 100.00 100.00 7.53e-07 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 . . . . . . 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Kal-sortase _Saveframe_category sample _Sample_type solution _Details 'Kal-sortase was purified from HPLC, lyophilized and dissolved in 90% H20/10% D2O, pH 6.1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_MolProbity _Saveframe_category software _Name MolProbity _Version . loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Kal-sortase save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Kal-sortase save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $Kal-sortase save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $Kal-sortase save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Kal-sortase save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . 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 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-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $Kal-sortase stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Enzymatic cyclisation of kalata B1 using sortase A' _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 1 1 GLY HA2 H 4.005 0.004 . 2 1 1 GLY HA3 H 4.005 0.004 . 3 1 1 GLY H H 4.005 0.004 . 4 2 2 GLY H H 8.491 0.002 . 5 2 2 GLY HA2 H 4.176 0.004 . 6 2 2 GLY HA3 H 4.176 0.004 . 7 3 3 GLY H H 8.350 0.039 . 8 3 3 GLY HA2 H 4.003 0.007 . 9 3 3 GLY HA3 H 4.003 0.007 . 10 4 4 CYS H H 8.401 0.001 . 11 4 4 CYS HA H 4.668 0.005 . 12 4 4 CYS HB2 H 2.975 0.012 . 13 4 4 CYS HB3 H 3.108 0.007 . 14 4 4 CYS CA C 56.829 0.000 . 15 4 4 CYS CB C 45.748 0.007 . 16 5 5 GLY H H 8.535 0.003 . 17 5 5 GLY HA2 H 3.937 0.005 . 18 5 5 GLY HA3 H 3.791 0.002 . 19 5 5 GLY CA C 46.417 0.000 . 20 6 6 GLU H H 7.723 0.005 . 21 6 6 GLU HA H 4.641 0.005 . 22 6 6 GLU HB2 H 1.914 0.006 . 23 6 6 GLU HB3 H 1.914 0.006 . 24 6 6 GLU HG2 H 2.352 0.009 . 25 6 6 GLU HG3 H 2.426 0.031 . 26 6 6 GLU CB C 32.152 0.000 . 27 6 6 GLU CG C 35.759 0.000 . 28 7 7 THR H H 8.525 0.003 . 29 7 7 THR HA H 4.541 0.002 . 30 7 7 THR HB H 4.326 0.012 . 31 7 7 THR HG2 H 1.170 0.012 . 32 7 7 THR CA C 60.757 0.000 . 33 7 7 THR CB C 70.536 0.000 . 34 7 7 THR CG2 C 21.925 0.000 . 35 8 8 CYS H H 8.250 0.003 . 36 8 8 CYS HA H 4.966 0.009 . 37 8 8 CYS HB2 H 2.881 0.008 . 38 8 8 CYS HB3 H 3.181 0.005 . 39 8 8 CYS CA C 54.658 0.000 . 40 8 8 CYS CB C 47.473 0.005 . 41 9 9 VAL H H 8.553 0.005 . 42 9 9 VAL HA H 3.837 0.003 . 43 9 9 VAL HB H 2.067 0.007 . 44 9 9 VAL HG1 H 1.047 0.006 . 45 9 9 VAL HG2 H 0.954 0.008 . 46 9 9 VAL CA C 65.351 0.000 . 47 9 9 VAL CB C 31.941 0.000 . 48 9 9 VAL CG1 C 21.350 0.000 . 49 9 9 VAL CG2 C 22.060 0.000 . 50 10 10 GLY H H 8.696 0.002 . 51 10 10 GLY HA2 H 4.255 0.002 . 52 10 10 GLY HA3 H 3.855 0.008 . 53 10 10 GLY CA C 45.860 0.009 . 54 11 11 GLY H H 8.251 0.006 . 55 11 11 GLY HA2 H 4.420 0.002 . 56 11 11 GLY HA3 H 4.030 0.002 . 57 11 11 GLY CA C 45.618 0.007 . 58 12 12 THR H H 7.837 0.000 . 59 12 12 THR HA H 4.706 0.000 . 60 12 12 THR HB H 4.101 0.009 . 61 12 12 THR HG2 H 1.144 0.010 . 62 12 12 THR CA C 60.867 0.000 . 63 12 12 THR CB C 71.561 0.000 . 64 12 12 THR CG2 C 21.483 0.000 . 65 13 13 CYS H H 8.564 0.003 . 66 13 13 CYS HA H 4.699 0.005 . 67 13 13 CYS HB2 H 2.739 0.000 . 68 13 13 CYS HB3 H 3.126 0.008 . 69 13 13 CYS CA C 55.420 0.000 . 70 13 13 CYS CB C 45.082 0.013 . 71 14 14 ASN H H 10.716 0.001 . 72 14 14 ASN HA H 4.689 0.008 . 73 14 14 ASN HB2 H 2.769 0.013 . 74 14 14 ASN HB3 H 2.769 0.013 . 75 14 14 ASN HD21 H 6.848 0.004 . 76 14 14 ASN HD22 H 7.651 0.004 . 77 14 14 ASN CA C 54.393 0.000 . 78 14 14 ASN CB C 40.080 0.000 . 79 15 15 THR H H 9.263 0.000 . 80 15 15 THR HA H 4.361 0.005 . 81 15 15 THR HB H 4.171 0.002 . 82 15 15 THR HG2 H 1.309 0.009 . 83 15 15 THR CA C 61.905 0.000 . 84 15 15 THR CB C 69.574 0.000 . 85 15 15 THR CG2 C 21.714 0.000 . 86 16 16 PRO HA H 4.279 0.005 . 87 16 16 PRO HB2 H 2.303 0.065 . 88 16 16 PRO HB3 H 1.906 0.004 . 89 16 16 PRO HG2 H 2.006 0.007 . 90 16 16 PRO HG3 H 2.132 0.005 . 91 16 16 PRO HD2 H 3.704 0.005 . 92 16 16 PRO HD3 H 4.181 0.001 . 93 16 16 PRO CA C 64.063 0.000 . 94 16 16 PRO CB C 32.009 0.001 . 95 16 16 PRO CG C 27.810 0.000 . 96 16 16 PRO CD C 51.682 0.004 . 97 17 17 GLY H H 8.740 0.003 . 98 17 17 GLY HA2 H 4.185 0.006 . 99 17 17 GLY HA3 H 3.700 0.008 . 100 17 17 GLY CA C 45.227 0.039 . 101 18 18 CYS H H 7.646 0.007 . 102 18 18 CYS HA H 5.245 0.003 . 103 18 18 CYS HB2 H 2.613 0.005 . 104 18 18 CYS HB3 H 3.509 0.008 . 105 18 18 CYS CA C 56.305 0.000 . 106 18 18 CYS CB C 47.976 0.012 . 107 19 19 THR H H 9.367 0.004 . 108 19 19 THR HA H 4.516 0.002 . 109 19 19 THR HB H 3.996 0.008 . 110 19 19 THR HG2 H 1.127 0.009 . 111 19 19 THR CA C 60.497 0.000 . 112 19 19 THR CB C 71.556 0.000 . 113 19 19 THR CG2 C 21.326 0.000 . 114 20 20 CYS H H 8.917 0.005 . 115 20 20 CYS HA H 4.545 0.005 . 116 20 20 CYS HB2 H 2.822 0.005 . 117 20 20 CYS HB3 H 3.116 0.013 . 118 20 20 CYS CA C 56.622 0.000 . 119 20 20 CYS CB C 40.448 0.013 . 120 21 21 SER H H 9.027 0.005 . 121 21 21 SER HA H 4.713 0.009 . 122 21 21 SER HB2 H 3.717 0.005 . 123 21 21 SER HB3 H 3.849 0.007 . 124 21 21 SER CA C 56.649 0.000 . 125 21 21 SER CB C 61.794 0.007 . 126 22 22 TRP H H 8.128 0.005 . 127 22 22 TRP HA H 4.084 0.005 . 128 22 22 TRP HB2 H 3.257 0.010 . 129 22 22 TRP HB3 H 3.257 0.010 . 130 22 22 TRP HD1 H 7.314 0.038 . 131 22 22 TRP HE1 H 10.411 0.002 . 132 22 22 TRP HE3 H 7.430 0.006 . 133 22 22 TRP HZ2 H 7.518 0.081 . 134 22 22 TRP HZ3 H 7.126 0.005 . 135 22 22 TRP HH2 H 7.240 0.007 . 136 22 22 TRP CA C 59.190 0.000 . 137 22 22 TRP CB C 29.820 0.000 . 138 23 23 PRO HA H 3.426 0.006 . 139 23 23 PRO HB2 H 1.633 0.008 . 140 23 23 PRO HB3 H -0.265 0.003 . 141 23 23 PRO HG2 H 1.185 0.027 . 142 23 23 PRO HG3 H 1.256 0.000 . 143 23 23 PRO HD2 H 3.195 0.007 . 144 23 23 PRO HD3 H 3.195 0.007 . 145 23 23 PRO CA C 64.961 0.000 . 146 23 23 PRO CB C 31.840 0.043 . 147 23 23 PRO CG C 24.245 0.011 . 148 23 23 PRO CD C 48.800 0.000 . 149 24 24 VAL H H 8.327 0.004 . 150 24 24 VAL HA H 4.326 0.003 . 151 24 24 VAL HB H 1.980 0.013 . 152 24 24 VAL HG1 H 0.794 0.005 . 153 24 24 VAL HG2 H 0.794 0.005 . 154 24 24 VAL CA C 61.667 0.000 . 155 24 24 VAL CB C 35.192 0.000 . 156 25 25 CYS H H 7.995 0.005 . 157 25 25 CYS HA H 5.066 0.006 . 158 25 25 CYS HB2 H 2.659 0.005 . 159 25 25 CYS HB3 H 3.209 0.165 . 160 25 25 CYS CA C 56.578 0.000 . 161 25 25 CYS CB C 44.927 0.000 . 162 26 26 THR H H 9.587 0.003 . 163 26 26 THR HA H 4.892 0.007 . 164 26 26 THR HB H 4.178 0.011 . 165 26 26 THR HG2 H 1.151 0.010 . 166 26 26 THR CA C 60.154 0.000 . 167 26 26 THR CB C 71.716 0.000 . 168 27 27 ARG H H 8.733 0.005 . 169 27 27 ARG HA H 4.660 0.008 . 170 27 27 ARG HB2 H 1.756 0.005 . 171 27 27 ARG HB3 H 1.876 0.010 . 172 27 27 ARG HG2 H 1.695 0.006 . 173 27 27 ARG HG3 H 1.695 0.006 . 174 27 27 ARG HD2 H 3.183 0.000 . 175 27 27 ARG HD3 H 3.183 0.000 . 176 27 27 ARG HE H 7.077 0.003 . 177 27 27 ARG CA C 56.249 0.000 . 178 27 27 ARG CB C 30.883 0.003 . 179 27 27 ARG CG C 27.347 0.000 . 180 27 27 ARG CD C 43.217 0.000 . 181 28 28 ASN H H 8.493 0.000 . 182 28 28 ASN HA H 4.643 0.004 . 183 28 28 ASN HB2 H 2.813 0.008 . 184 28 28 ASN HB3 H 2.813 0.008 . 185 28 28 ASN HD21 H 6.902 0.005 . 186 28 28 ASN HD22 H 7.550 0.005 . 187 28 28 ASN CA C 53.073 0.000 . 188 28 28 ASN CB C 38.786 0.000 . 189 29 29 GLY H H 8.302 0.001 . 190 29 29 GLY HA2 H 3.944 0.002 . 191 29 29 GLY HA3 H 3.770 0.000 . 192 30 30 LEU H H 7.828 0.002 . 193 30 30 LEU HA H 4.640 0.007 . 194 30 30 LEU HB2 H 1.549 0.009 . 195 30 30 LEU HB3 H 1.549 0.009 . 196 30 30 LEU HG H 1.616 0.010 . 197 30 30 LEU HD1 H 0.909 0.000 . 198 30 30 LEU HD2 H 0.909 0.000 . 199 30 30 LEU CA C 53.338 0.000 . 200 30 30 LEU CB C 41.738 0.010 . 201 30 30 LEU CG C 27.184 0.000 . 202 30 30 LEU CD1 C 25.301 0.000 . 203 30 30 LEU CD2 C 23.298 0.000 . 204 31 31 PRO HA H 4.474 0.000 . 205 31 31 PRO HB2 H 2.271 0.005 . 206 31 31 PRO HB3 H 1.880 0.009 . 207 31 31 PRO HG2 H 2.015 0.010 . 208 31 31 PRO HG3 H 2.015 0.010 . 209 31 31 PRO HD2 H 3.616 0.009 . 210 31 31 PRO HD3 H 3.834 0.005 . 211 31 31 PRO CA C 63.088 0.000 . 212 31 31 PRO CB C 32.146 0.009 . 213 31 31 PRO CG C 27.593 0.000 . 214 31 31 PRO CD C 50.598 0.000 . 215 32 32 VAL H H 8.330 0.000 . 216 32 32 VAL HA H 4.166 0.000 . 217 32 32 VAL HB H 2.085 0.007 . 218 32 32 VAL HG1 H 0.935 0.010 . 219 32 32 VAL HG2 H 0.935 0.010 . 220 32 32 VAL CA C 62.342 0.000 . 221 32 32 VAL CB C 32.691 0.000 . 222 32 32 VAL CG1 C 20.642 0.000 . 223 32 32 VAL CG2 C 20.642 0.000 . 224 33 33 THR H H 8.124 0.000 . 225 33 33 THR HA H 4.371 0.003 . 226 33 33 THR HB H 4.241 0.000 . 227 33 33 THR HG2 H 1.197 0.007 . 228 33 33 THR CA C 61.805 0.000 . 229 33 33 THR CB C 69.918 0.000 . 230 33 33 THR CG2 C 21.571 0.000 . stop_ save_