data_16633 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Bv8 ; _BMRB_accession_number 16633 _BMRB_flat_file_name bmr16633.str _Entry_type new _Submission_date 2009-12-14 _Accession_date 2009-12-14 _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 Daly Norelle L. . 2 Craik David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 387 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-08 update BMRB 'complete entry citation' 2010-08-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical synthesis and structure of the prokineticin bv8.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20677202 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morales Rodrigo A.V. . 2 Daly Norelle L. . 3 Vetter Irina . . 4 Mobli Mehdi . . 5 Napier Ian A. . 6 Craik David J. . 7 Lewis Richard J. . 8 Christie Macdonald J. . 9 King Glenn F. . 10 Alewood Paul F. . 11 Durek Thomas . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 11 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1882 _Page_last 1888 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'prokineticin Bv8' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label prokineticin_Bv8 $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 prokineticin_Bv8 _Molecular_mass 8042.250 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; AVITGACDKDVQCGSGTCCA ASAWSRNIRFCIPLGNSGED CHPASHKVPYDGKRLSSLCP CKSGLTCSKSGEKFKCS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 VAL 3 ILE 4 THR 5 GLY 6 ALA 7 CYS 8 ASP 9 LYS 10 ASP 11 VAL 12 GLN 13 CYS 14 GLY 15 SER 16 GLY 17 THR 18 CYS 19 CYS 20 ALA 21 ALA 22 SER 23 ALA 24 TRP 25 SER 26 ARG 27 ASN 28 ILE 29 ARG 30 PHE 31 CYS 32 ILE 33 PRO 34 LEU 35 GLY 36 ASN 37 SER 38 GLY 39 GLU 40 ASP 41 CYS 42 HIS 43 PRO 44 ALA 45 SER 46 HIS 47 LYS 48 VAL 49 PRO 50 TYR 51 ASP 52 GLY 53 LYS 54 ARG 55 LEU 56 SER 57 SER 58 LEU 59 CYS 60 PRO 61 CYS 62 LYS 63 SER 64 GLY 65 LEU 66 THR 67 CYS 68 SER 69 LYS 70 SER 71 GLY 72 GLU 73 LYS 74 PHE 75 LYS 76 CYS 77 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2KRA "Solution Structure Of Bv8" 100.00 77 100.00 100.00 8.36e-47 GB AAD45816 "Bv8 protein [Bombina variegata]" 100.00 96 100.00 100.00 3.41e-47 SP Q9PW66 "RecName: Full=Prokineticin Bv8; Flags: Precursor" 100.00 96 100.00 100.00 3.41e-47 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide prokineticin_Bv8 7 CYS SG prokineticin_Bv8 19 CYS SG single disulfide prokineticin_Bv8 13 CYS SG prokineticin_Bv8 31 CYS SG single disulfide prokineticin_Bv8 18 CYS SG prokineticin_Bv8 59 CYS SG single disulfide prokineticin_Bv8 41 CYS SG prokineticin_Bv8 67 CYS SG single disulfide prokineticin_Bv8 61 CYS SG prokineticin_Bv8 76 CYS SG 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 'yellow-bellied toad' 8348 Eukaryota Metazoa Bombina variegata 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_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling entity 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 temperature 298 . K pH 3.5 . pH pressure 1 . atm 'ionic strength' 0 . M 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 water H 1 protons ppm 4.75 internal direct . . . 1 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 $XEASY stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '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 prokineticin_Bv8 _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 ALA HA H 4.128 0.002 1 2 1 1 ALA HB H 1.495 0.003 1 3 2 2 VAL H H 8.506 0.004 1 4 2 2 VAL HA H 4.174 0.003 1 5 2 2 VAL HB H 2.039 0.003 1 6 2 2 VAL HG1 H 0.942 0.002 2 7 2 2 VAL HG2 H 0.942 0.002 2 8 3 3 ILE H H 8.425 0.002 1 9 3 3 ILE HA H 4.337 0.002 1 10 3 3 ILE HB H 1.929 0.002 1 11 3 3 ILE HD1 H 0.886 0.003 1 12 3 3 ILE HG12 H 1.526 0.003 2 13 3 3 ILE HG13 H 1.234 0.002 2 14 3 3 ILE HG2 H 0.981 0.002 1 15 4 4 THR H H 8.287 0.002 1 16 4 4 THR HA H 4.414 0.002 1 17 4 4 THR HB H 4.237 0.002 1 18 4 4 THR HG2 H 1.232 0.002 1 19 5 5 GLY H H 8.501 0.002 1 20 5 5 GLY HA2 H 3.939 0.005 2 21 5 5 GLY HA3 H 4.172 0.003 2 22 6 6 ALA H H 8.040 0.001 1 23 6 6 ALA HA H 4.603 0.002 1 24 6 6 ALA HB H 1.405 0.002 1 25 7 7 CYS H H 7.811 0.002 1 26 7 7 CYS HA H 4.719 0.002 1 27 7 7 CYS HB2 H 2.992 0.001 2 28 7 7 CYS HB3 H 2.992 0.001 2 29 8 8 ASP H H 8.968 0.002 1 30 8 8 ASP HA H 4.827 0.002 1 31 8 8 ASP HB2 H 2.712 0.002 2 32 8 8 ASP HB3 H 2.463 0.002 2 33 9 9 LYS H H 7.957 0.001 1 34 9 9 LYS HA H 5.015 0.003 1 35 9 9 LYS HB2 H 1.633 0.002 2 36 9 9 LYS HB3 H 1.633 0.002 2 37 9 9 LYS HD2 H 1.537 0.002 2 38 9 9 LYS HD3 H 1.537 0.002 2 39 9 9 LYS HE2 H 2.731 0.002 2 40 9 9 LYS HE3 H 2.731 0.002 2 41 9 9 LYS HG2 H 1.254 0.002 2 42 9 9 LYS HG3 H 1.202 0.002 2 43 10 10 ASP HA H 4.045 0.002 1 44 10 10 ASP HB2 H 2.921 0.001 2 45 10 10 ASP HB3 H 2.846 0.002 2 46 11 11 VAL H H 8.379 0.002 1 47 11 11 VAL HA H 4.129 0.002 1 48 11 11 VAL HB H 2.276 0.002 1 49 11 11 VAL HG1 H 1.003 0.002 2 50 11 11 VAL HG2 H 0.982 0.002 2 51 12 12 GLN H H 7.920 0.002 1 52 12 12 GLN HA H 4.297 0.002 1 53 12 12 GLN HB2 H 2.422 0.002 2 54 12 12 GLN HB3 H 2.354 0.001 2 55 12 12 GLN HE21 H 7.734 0.005 2 56 12 12 GLN HE22 H 7.368 0.001 2 57 12 12 GLN HG2 H 2.567 0.001 2 58 12 12 GLN HG3 H 2.206 0.004 2 59 13 13 CYS H H 8.239 0.002 1 60 13 13 CYS HA H 4.920 0.002 1 61 13 13 CYS HB2 H 2.681 0.002 1 62 13 13 CYS HB3 H 3.982 0.002 1 63 14 14 GLY H H 8.205 0.002 1 64 14 14 GLY HA2 H 3.805 0.002 2 65 14 14 GLY HA3 H 4.174 0.002 2 66 15 15 SER H H 8.527 0.002 1 67 15 15 SER HA H 4.258 0.002 1 68 15 15 SER HB2 H 3.877 0.002 2 69 15 15 SER HB3 H 3.877 0.002 2 70 16 16 GLY H H 9.050 0.002 1 71 16 16 GLY HA2 H 3.749 0.001 2 72 16 16 GLY HA3 H 4.288 0.002 2 73 17 17 THR H H 7.775 0.002 1 74 17 17 THR HA H 5.276 0.002 1 75 17 17 THR HB H 3.913 0.001 1 76 17 17 THR HG2 H 0.830 0.003 1 77 18 18 CYS H H 9.614 0.002 1 78 18 18 CYS HA H 5.074 0.002 1 79 18 18 CYS HB2 H 3.467 0.001 1 80 18 18 CYS HB3 H 2.836 0.002 1 81 19 19 CYS H H 9.394 0.004 1 82 19 19 CYS HA H 4.948 0.003 1 83 19 19 CYS HB2 H 2.901 0.003 1 84 19 19 CYS HB3 H 2.798 0.002 1 85 20 20 ALA H H 8.303 0.002 1 86 20 20 ALA HA H 4.533 0.002 1 87 20 20 ALA HB H 1.305 0.001 1 88 21 21 ALA H H 7.499 0.002 1 89 21 21 ALA HA H 4.266 0.002 1 90 21 21 ALA HB H 1.081 0.002 1 91 22 22 SER H H 8.632 0.002 1 92 22 22 SER HA H 4.307 0.001 1 93 22 22 SER HB2 H 3.620 0.002 2 94 22 22 SER HB3 H 3.200 0.002 2 95 23 23 ALA H H 8.787 0.002 1 96 23 23 ALA HA H 4.104 0.002 1 97 23 23 ALA HB H 1.390 0.003 1 98 24 24 TRP H H 7.318 0.003 1 99 24 24 TRP HA H 4.848 0.002 1 100 24 24 TRP HB2 H 3.354 0.002 2 101 24 24 TRP HB3 H 3.323 0.002 2 102 24 24 TRP HD1 H 7.242 0.002 1 103 24 24 TRP HE1 H 10.263 0.002 1 104 24 24 TRP HE3 H 7.670 0.002 1 105 24 24 TRP HH2 H 7.277 0.005 1 106 24 24 TRP HZ2 H 7.595 0.002 1 107 24 24 TRP HZ3 H 7.243 0.001 1 108 25 25 SER H H 7.126 0.003 1 109 25 25 SER HA H 4.548 0.002 1 110 25 25 SER HB2 H 3.864 0.002 2 111 25 25 SER HB3 H 3.202 0.001 2 112 26 26 ARG H H 8.720 0.005 1 113 26 26 ARG HA H 4.162 0.002 1 114 26 26 ARG HB2 H 1.872 0.002 2 115 26 26 ARG HB3 H 1.786 0.002 2 116 26 26 ARG HD2 H 3.199 0.003 2 117 26 26 ARG HD3 H 3.199 0.003 2 118 26 26 ARG HE H 7.196 0.002 1 119 26 26 ARG HG2 H 1.691 0.002 2 120 26 26 ARG HG3 H 1.665 0.002 2 121 27 27 ASN H H 8.108 0.001 1 122 27 27 ASN HA H 4.691 0.002 1 123 27 27 ASN HB2 H 2.934 0.002 2 124 27 27 ASN HB3 H 2.540 0.002 2 125 27 27 ASN HD21 H 6.970 0.002 2 126 27 27 ASN HD22 H 7.588 0.001 2 127 28 28 ILE H H 7.285 0.004 1 128 28 28 ILE HA H 4.153 0.001 1 129 28 28 ILE HB H 1.554 0.004 1 130 28 28 ILE HG12 H 1.402 0.005 2 131 28 28 ILE HG13 H 0.910 0.003 2 132 28 28 ILE HG2 H 0.694 0.002 1 133 29 29 ARG H H 8.058 0.002 1 134 29 29 ARG HA H 4.761 0.002 1 135 29 29 ARG HB2 H 1.814 0.002 2 136 29 29 ARG HB3 H 1.631 0.004 2 137 30 30 PHE H H 8.435 0.002 1 138 30 30 PHE HA H 5.048 0.002 1 139 30 30 PHE HB2 H 3.177 0.002 2 140 30 30 PHE HB3 H 2.601 0.002 2 141 30 30 PHE HD1 H 7.121 0.003 3 142 30 30 PHE HD2 H 7.121 0.003 3 143 30 30 PHE HE1 H 7.274 0.002 3 144 30 30 PHE HE2 H 7.274 0.002 3 145 30 30 PHE HZ H 7.368 0.003 1 146 31 31 CYS H H 8.731 0.002 1 147 31 31 CYS HA H 5.337 0.002 1 148 31 31 CYS HB2 H 2.981 0.002 1 149 31 31 CYS HB3 H 2.939 0.002 1 150 32 32 ILE H H 9.190 0.001 1 151 32 32 ILE HA H 5.040 0.001 1 152 32 32 ILE HB H 2.080 0.002 1 153 32 32 ILE HG2 H 1.016 0.004 1 154 33 33 PRO HA H 4.590 0.002 1 155 33 33 PRO HB2 H 2.429 0.002 2 156 33 33 PRO HB3 H 1.940 0.002 2 157 33 33 PRO HD2 H 3.910 0.002 2 158 33 33 PRO HD3 H 3.653 0.002 2 159 33 33 PRO HG2 H 2.152 0.001 2 160 33 33 PRO HG3 H 2.152 0.001 2 161 34 34 LEU H H 7.249 0.002 1 162 34 34 LEU HA H 4.071 0.002 1 163 34 34 LEU HB2 H 1.389 0.002 2 164 34 34 LEU HB3 H 1.423 0.002 2 165 34 34 LEU HD1 H 0.916 0.003 2 166 34 34 LEU HD2 H 0.825 0.002 2 167 35 35 GLY H H 8.496 0.001 1 168 35 35 GLY HA2 H 3.858 0.006 2 169 35 35 GLY HA3 H 4.034 0.002 2 170 36 36 ASN H H 8.288 0.002 1 171 36 36 ASN HA H 4.809 0.007 1 172 36 36 ASN HB2 H 2.824 0.002 2 173 36 36 ASN HB3 H 2.568 0.002 2 174 36 36 ASN HD21 H 6.966 0.002 2 175 36 36 ASN HD22 H 7.747 0.002 2 176 37 37 SER H H 8.534 0.002 1 177 37 37 SER HA H 3.840 0.002 1 178 37 37 SER HB2 H 3.809 0.003 2 179 37 37 SER HB3 H 3.751 0.001 2 180 38 38 GLY H H 9.473 0.002 1 181 38 38 GLY HA2 H 3.694 0.001 2 182 38 38 GLY HA3 H 4.366 0.002 2 183 39 39 GLU H H 8.056 0.002 1 184 39 39 GLU HA H 4.425 0.002 1 185 39 39 GLU HB2 H 2.190 0.003 2 186 39 39 GLU HB3 H 2.155 0.004 2 187 39 39 GLU HG2 H 2.351 0.002 2 188 39 39 GLU HG3 H 2.263 0.002 2 189 40 40 ASP H H 8.461 0.002 1 190 40 40 ASP HA H 4.956 0.002 1 191 40 40 ASP HB2 H 2.578 0.002 2 192 40 40 ASP HB3 H 2.625 0.002 2 193 41 41 CYS H H 7.968 0.002 1 194 41 41 CYS HA H 4.542 0.002 1 195 41 41 CYS HB2 H 3.412 0.002 1 196 41 41 CYS HB3 H 3.110 0.002 1 197 42 42 HIS H H 9.168 0.002 1 198 42 42 HIS HA H 5.076 0.002 1 199 42 42 HIS HB2 H 3.115 0.002 2 200 42 42 HIS HB3 H 2.988 0.002 2 201 42 42 HIS HD2 H 7.196 0.002 1 202 43 43 PRO HA H 3.897 0.002 1 203 43 43 PRO HB2 H 1.795 0.002 2 204 43 43 PRO HB3 H 1.631 0.003 2 205 43 43 PRO HD2 H 2.658 0.001 2 206 43 43 PRO HD3 H 2.658 0.001 2 207 43 43 PRO HG2 H 0.747 0.003 2 208 43 43 PRO HG3 H 1.099 0.002 2 209 44 44 ALA H H 8.182 0.002 1 210 44 44 ALA HA H 4.192 0.002 1 211 44 44 ALA HB H 1.214 0.002 1 212 45 45 SER H H 7.509 0.002 1 213 45 45 SER HA H 4.282 0.002 1 214 45 45 SER HB2 H 3.854 0.002 2 215 45 45 SER HB3 H 3.681 0.002 2 216 46 46 HIS H H 8.745 0.002 1 217 46 46 HIS HA H 4.154 0.001 1 218 46 46 HIS HB2 H 2.724 0.002 2 219 46 46 HIS HB3 H 2.235 0.003 2 220 46 46 HIS HD2 H 7.109 0.002 1 221 46 46 HIS HE1 H 8.524 0.004 1 222 47 47 LYS H H 8.709 0.002 1 223 47 47 LYS HA H 4.138 0.002 1 224 47 47 LYS HB2 H 1.821 0.002 2 225 47 47 LYS HB3 H 1.821 0.002 2 226 48 48 VAL H H 8.557 0.002 1 227 48 48 VAL HA H 4.377 0.002 1 228 48 48 VAL HB H 1.987 0.002 1 229 48 48 VAL HG1 H 1.037 0.002 2 230 48 48 VAL HG2 H 0.974 0.002 2 231 49 49 PRO HA H 5.174 0.002 1 232 49 49 PRO HB2 H 2.252 0.003 1 233 49 49 PRO HB3 H 2.125 0.002 1 234 49 49 PRO HD2 H 3.680 0.002 1 235 49 49 PRO HD3 H 3.611 0.002 1 236 49 49 PRO HG2 H 2.197 0.002 1 237 49 49 PRO HG3 H 2.197 0.002 1 238 50 50 TYR HA H 5.040 0.002 1 239 50 50 TYR HB2 H 3.097 0.002 2 240 50 50 TYR HB3 H 2.951 0.002 2 241 50 50 TYR HD1 H 6.878 0.001 3 242 50 50 TYR HD2 H 6.878 0.001 3 243 50 50 TYR HE1 H 6.259 0.002 3 244 50 50 TYR HE2 H 6.259 0.002 3 245 51 51 ASP H H 9.007 0.002 1 246 51 51 ASP HA H 4.549 0.003 1 247 51 51 ASP HB2 H 2.665 0.002 2 248 51 51 ASP HB3 H 2.500 0.007 2 249 52 52 GLY H H 6.455 0.001 1 250 52 52 GLY HA2 H 2.820 0.003 2 251 52 52 GLY HA3 H 3.715 0.002 2 252 53 53 LYS H H 7.965 0.002 1 253 53 53 LYS HA H 4.582 0.002 1 254 53 53 LYS HB2 H 1.615 0.007 2 255 53 53 LYS HB3 H 1.615 0.007 2 256 53 53 LYS HD2 H 1.561 0.001 2 257 53 53 LYS HD3 H 1.448 0.002 2 258 53 53 LYS HG2 H 1.297 0.007 2 259 53 53 LYS HG3 H 1.297 0.007 2 260 55 55 LEU H H 8.909 0.002 1 261 55 55 LEU HA H 4.497 0.002 1 262 55 55 LEU HB2 H 1.771 0.002 2 263 55 55 LEU HB3 H 1.573 0.002 2 264 55 55 LEU HD1 H 0.960 0.002 2 265 55 55 LEU HD2 H 0.814 0.002 2 266 56 56 SER H H 7.991 0.002 1 267 56 56 SER HA H 4.613 0.002 1 268 56 56 SER HB2 H 3.957 0.004 2 269 56 56 SER HB3 H 3.883 0.002 2 270 57 57 SER H H 8.408 0.002 1 271 57 57 SER HA H 5.143 0.001 1 272 57 57 SER HB2 H 3.977 0.002 2 273 57 57 SER HB3 H 3.684 0.002 2 274 58 58 LEU H H 7.732 0.001 1 275 58 58 LEU HA H 4.667 0.002 1 276 58 58 LEU HB2 H 1.490 0.003 2 277 58 58 LEU HB3 H 1.459 0.002 2 278 58 58 LEU HD1 H 0.429 0.002 1 279 58 58 LEU HD2 H 0.759 0.002 1 280 58 58 LEU HG H 1.368 0.002 1 281 59 59 CYS H H 8.887 0.002 1 282 59 59 CYS HA H 4.966 0.002 1 283 59 59 CYS HB2 H 3.157 0.002 1 284 59 59 CYS HB3 H 2.798 0.002 1 285 60 60 PRO HA H 4.673 0.002 1 286 60 60 PRO HB2 H 2.401 0.004 2 287 60 60 PRO HB3 H 1.898 0.004 2 288 60 60 PRO HD2 H 3.395 0.002 2 289 60 60 PRO HD3 H 3.757 0.002 2 290 60 60 PRO HG2 H 2.101 0.002 2 291 60 60 PRO HG3 H 2.101 0.002 2 292 61 61 CYS H H 8.485 0.002 1 293 61 61 CYS HA H 4.381 0.001 1 294 61 61 CYS HB2 H 2.518 0.002 1 295 61 61 CYS HB3 H 2.927 0.004 1 296 62 62 LYS H H 9.383 0.002 1 297 62 62 LYS HA H 3.984 0.002 1 298 62 62 LYS HB2 H 1.838 0.002 2 299 62 62 LYS HD2 H 1.664 0.003 2 300 62 62 LYS HD3 H 1.664 0.003 2 301 62 62 LYS HE2 H 3.009 0.004 2 302 62 62 LYS HE3 H 2.974 0.006 2 303 62 62 LYS HG2 H 1.545 0.002 2 304 62 62 LYS HG3 H 1.334 0.004 2 305 62 62 LYS HZ H 7.494 0.003 1 306 63 63 SER H H 8.162 0.002 1 307 63 63 SER HA H 4.190 0.002 1 308 63 63 SER HB2 H 3.868 0.003 2 309 63 63 SER HB3 H 3.868 0.003 2 310 64 64 GLY H H 8.790 0.001 1 311 64 64 GLY HA2 H 3.618 0.002 2 312 64 64 GLY HA3 H 4.360 0.002 2 313 65 65 LEU H H 7.983 0.001 1 314 65 65 LEU HA H 4.847 0.002 1 315 65 65 LEU HB2 H 1.980 0.002 2 316 65 65 LEU HB3 H 1.980 0.002 2 317 65 65 LEU HD1 H 0.877 0.002 2 318 65 65 LEU HD2 H 0.769 0.002 2 319 65 65 LEU HG H 1.465 0.003 1 320 66 66 THR H H 9.437 0.002 1 321 66 66 THR HA H 4.491 0.002 1 322 66 66 THR HB H 3.929 0.002 1 323 66 66 THR HG2 H 1.146 0.002 1 324 67 67 CYS H H 9.029 0.002 1 325 67 67 CYS HA H 4.883 0.002 1 326 67 67 CYS HB2 H 3.199 0.002 1 327 67 67 CYS HB3 H 2.852 0.002 1 328 68 68 SER H H 8.635 0.002 1 329 68 68 SER HA H 4.959 0.002 1 330 68 68 SER HB2 H 3.832 0.002 2 331 68 68 SER HB3 H 3.766 0.002 2 332 69 69 LYS H H 8.707 0.001 1 333 69 69 LYS HA H 3.558 0.002 1 334 69 69 LYS HB2 H 1.245 0.002 2 335 69 69 LYS HB3 H 1.560 0.001 2 336 69 69 LYS HD2 H 1.400 0.003 2 337 69 69 LYS HD3 H 1.400 0.003 2 338 69 69 LYS HE2 H 2.858 0.004 2 339 69 69 LYS HE3 H 2.823 0.002 2 340 69 69 LYS HG2 H 1.043 0.004 2 341 69 69 LYS HG3 H 0.743 0.005 2 342 70 70 SER H H 8.611 0.002 1 343 70 70 SER HA H 4.465 0.002 1 344 70 70 SER HB2 H 3.561 0.002 2 345 70 70 SER HB3 H 3.516 0.002 2 346 71 71 GLY H H 8.883 0.002 1 347 71 71 GLY HA2 H 3.614 0.002 2 348 71 71 GLY HA3 H 3.982 0.002 2 349 72 72 GLU H H 8.993 0.002 1 350 72 72 GLU HA H 4.299 0.003 1 351 72 72 GLU HB2 H 2.308 0.002 2 352 72 72 GLU HB3 H 1.903 0.002 2 353 72 72 GLU HG2 H 2.378 0.002 2 354 72 72 GLU HG3 H 2.378 0.002 2 355 73 73 LYS H H 7.664 0.002 1 356 73 73 LYS HA H 4.680 0.002 1 357 73 73 LYS HB2 H 1.874 0.002 2 358 73 73 LYS HB3 H 1.977 0.002 2 359 73 73 LYS HD2 H 1.760 0.002 2 360 73 73 LYS HD3 H 1.733 0.006 2 361 73 73 LYS HE2 H 3.018 0.004 2 362 73 73 LYS HE3 H 3.018 0.004 2 363 73 73 LYS HG2 H 1.441 0.002 2 364 73 73 LYS HG3 H 1.416 0.004 2 365 74 74 PHE H H 8.358 0.002 1 366 74 74 PHE HA H 4.855 0.002 1 367 74 74 PHE HB2 H 3.057 0.002 2 368 74 74 PHE HB3 H 2.857 0.002 2 369 74 74 PHE HD1 H 7.038 0.002 3 370 74 74 PHE HD2 H 7.038 0.002 3 371 74 74 PHE HE1 H 7.308 0.002 3 372 74 74 PHE HE2 H 7.308 0.002 3 373 74 74 PHE HZ H 7.260 0.002 1 374 75 75 LYS H H 8.942 0.002 1 375 75 75 LYS HA H 5.226 0.002 1 376 75 75 LYS HB2 H 1.518 0.002 2 377 75 75 LYS HB3 H 1.470 0.003 2 378 75 75 LYS HG2 H 1.326 0.002 2 379 75 75 LYS HG3 H 1.226 0.002 2 380 76 76 CYS H H 8.987 0.002 1 381 76 76 CYS HA H 5.035 0.002 1 382 76 76 CYS HB2 H 3.186 0.002 1 383 76 76 CYS HB3 H 2.631 0.005 1 384 77 77 SER H H 9.447 0.002 1 385 77 77 SER HA H 4.493 0.001 1 386 77 77 SER HB2 H 3.949 0.004 2 387 77 77 SER HB3 H 3.904 0.004 2 stop_ save_