data_11419 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of vasoactive intestinal peptide in Methanol ; _BMRB_accession_number 11419 _BMRB_flat_file_name bmr11419.str _Entry_type original _Submission_date 2010-11-12 _Accession_date 2010-11-12 _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 Umetsu Yoshitaka . . 2 Tenno Takeshi . . 3 Goda Natsuko . . 4 Ikegami Takahisa . . 5 Hiroaki Hidekazu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 171 "13C chemical shifts" 126 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 original author . stop_ _Original_release_date 2011-05-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural difference of vasoactive intestinal peptide in two distinct membrane-mimicking environments.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21439408 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Umetsu Yoshitaka . . 2 Tenno Takeshi . . 3 Goda Natsuko . . 4 Shirakawa Masahiro . . 5 Ikegami Takahisa . . 6 Hiroaki Hidekazu . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1814 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 724 _Page_last 730 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'vasoactive intestinal peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VIP $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 VIP _Molecular_mass 3389.911 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; HSDAVFTDNYTRLRKQMAVK KYLNSILNG ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 SER 3 ASP 4 ALA 5 VAL 6 PHE 7 THR 8 ASP 9 ASN 10 TYR 11 THR 12 ARG 13 LEU 14 ARG 15 LYS 16 GLN 17 MET 18 ALA 19 VAL 20 LYS 21 LYS 22 TYR 23 LEU 24 ASN 25 SER 26 ILE 27 LEU 28 ASN 29 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 11420 "Vasoactive intestinal peptide" 100.00 29 100.00 100.00 2.53e-11 BMRB 1652 "vasoactive intestinal peptide" 96.55 28 100.00 100.00 2.65e-10 PDB 2RRH "Nmr Structure Of Vasoactive Intestinal Peptide In Methanol" 100.00 29 100.00 100.00 2.53e-11 PDB 2RRI "Nmr Structure Of Vasoactive Intestinal Peptide In Dpc Micelle" 100.00 29 100.00 100.00 2.53e-11 DBJ BAB31301 "unnamed protein product [Mus musculus]" 100.00 171 100.00 100.00 1.60e-10 DBJ BAF84648 "unnamed protein product [Homo sapiens]" 100.00 168 100.00 100.00 4.93e-11 DBJ BAP63927 "vasoactive intestinal polypeptide precursor [Rattus norvegicus]" 100.00 170 100.00 100.00 4.52e-10 DBJ BAP63928 "vasoactive intestinal polypeptide precursor [Rattus norvegicus]" 100.00 170 100.00 100.00 4.52e-10 DBJ BAP63929 "vasoactive intestinal polypeptide precursor [Rattus norvegicus]" 100.00 170 100.00 100.00 4.52e-10 EMBL CAA26200 "unnamed protein product [Rattus norvegicus]" 100.00 162 100.00 100.00 4.69e-10 GB AAA61284 "preprovasoactive intestinal polypeptide [Homo sapiens]" 100.00 170 100.00 100.00 4.94e-11 GB AAA61285 "vasoactive intestinal peptide precursor, partial [Homo sapiens]" 100.00 78 100.00 100.00 3.01e-11 GB AAA61286 "vasoactive intestinal peptide, partial [Homo sapiens]" 100.00 163 100.00 100.00 2.12e-10 GB AAA61287 "vasoactive intestinal peptide (VIP) precursor [Homo sapiens]" 100.00 170 100.00 100.00 4.94e-11 GB AAA61289 "preprovasoactive intestinal peptide [Homo sapiens]" 100.00 170 100.00 100.00 4.94e-11 PIR VRBO "vasoactive intestinal peptide precursor - bovine (fragments)" 96.55 55 100.00 100.00 2.59e-10 PRF 0601216A "vasoactive intestinal peptide" 96.55 28 100.00 100.00 2.65e-10 PRF 0909264A "vasoactive intestinal peptide,prepro" 100.00 170 100.00 100.00 4.94e-11 PRF 1007235A "vasoactive intestinal peptide" 96.55 28 100.00 100.00 2.65e-10 PRF 1012267A "vasoactive intestinal peptide" 93.10 28 100.00 100.00 3.34e-09 PRF 1109226A "vasoactive intestinal peptide" 96.55 28 100.00 100.00 2.65e-10 REF NP_001119840 "VIP peptides precursor [Ovis aries]" 100.00 170 100.00 100.00 3.46e-10 REF NP_001182162 "VIP peptides precursor [Sus scrofa]" 100.00 167 100.00 100.00 1.99e-10 REF NP_001247681 "VIP peptides precursor [Macaca mulatta]" 100.00 170 100.00 100.00 5.04e-11 REF NP_001300898 "VIP peptides isoform 2 preproprotein [Mus musculus]" 100.00 170 100.00 100.00 1.53e-10 REF NP_003372 "VIP peptides isoform 1 preproprotein [Homo sapiens]" 100.00 170 100.00 100.00 4.94e-11 SP P01282 "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHV-42; AltName: Full=Peptide histidine valine 42; Conta" 100.00 170 100.00 100.00 4.94e-11 SP P01283 "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHV-42; Contains: RecName: Full=Intestinal peptide PHI-2" 100.00 170 100.00 100.00 4.52e-10 SP P01284 "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHI-27; AltName: Full=Peptide histidine isoleucinamide 2" 100.00 75 100.00 100.00 3.66e-11 SP P32648 "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHI-42; Contains: RecName: Full=Intestinal peptide PHI-2" 100.00 170 100.00 100.00 1.53e-10 SP P32649 "RecName: Full=VIP peptides; Contains: RecName: Full=Intestinal peptide PHI-27; AltName: Full=Peptide histidine isoleucinamide 2" 96.55 72 100.00 100.00 3.46e-10 TPG DAA26008 "TPA: VIP peptides [Bos taurus]" 100.00 170 100.00 100.00 5.47e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PRESAT-vector 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 0.5 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' methanol 50 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 pH 7.4 0.1 pH pressure 1 . atm temperature 288 0.1 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D H(CCO)NH' 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 VIP _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 2 2 SER HA H 4.617 0.02 1 2 2 2 SER HB2 H 4.033 0.02 1 3 2 2 SER HB3 H 4.033 0.02 1 4 2 2 SER C C 174.464 0.2 1 5 2 2 SER CA C 58.407 0.2 1 6 2 2 SER CB C 64.122 0.2 1 7 3 3 ASP H H 9.079 0.02 1 8 3 3 ASP HB2 H 2.901 0.02 1 9 3 3 ASP HB3 H 2.901 0.02 1 10 3 3 ASP C C 176.900 0.2 1 11 3 3 ASP CA C 55.302 0.2 1 12 3 3 ASP CB C 41.363 0.2 1 13 3 3 ASP N N 123.013 0.2 1 14 4 4 ALA H H 8.561 0.02 1 15 4 4 ALA HA H 4.388 0.02 1 16 4 4 ALA HB H 1.598 0.02 1 17 4 4 ALA C C 178.689 0.2 1 18 4 4 ALA CA C 54.323 0.2 1 19 4 4 ALA CB C 18.966 0.2 1 20 4 4 ALA N N 123.997 0.2 1 21 5 5 VAL H H 8.049 0.02 1 22 5 5 VAL HA H 4.024 0.02 1 23 5 5 VAL HB H 2.226 0.02 1 24 5 5 VAL HG1 H 1.093 0.02 1 25 5 5 VAL HG2 H 0.979 0.02 1 26 5 5 VAL C C 177.106 0.2 1 27 5 5 VAL CA C 64.565 0.2 1 28 5 5 VAL CB C 32.301 0.2 1 29 5 5 VAL CG1 C 21.567 0.2 1 30 5 5 VAL CG2 C 21.034 0.2 1 31 5 5 VAL N N 117.743 0.2 1 32 6 6 PHE H H 8.340 0.02 1 33 6 6 PHE HA H 4.660 0.02 1 34 6 6 PHE HB2 H 3.351 0.02 1 35 6 6 PHE HB3 H 3.351 0.02 1 36 6 6 PHE HD1 H 7.593 0.02 3 37 6 6 PHE HD2 H 7.593 0.02 3 38 6 6 PHE HE1 H 7.319 0.02 3 39 6 6 PHE HE2 H 7.319 0.02 3 40 6 6 PHE CA C 59.865 0.2 1 41 6 6 PHE CB C 39.345 0.2 1 42 6 6 PHE CD1 C 131.580 0.2 3 43 6 6 PHE CD2 C 131.580 0.2 3 44 6 6 PHE CE1 C 129.823 0.2 3 45 6 6 PHE CE2 C 129.823 0.2 3 46 6 6 PHE N N 120.911 0.2 1 47 7 7 THR H H 8.422 0.02 1 48 7 7 THR HA H 4.263 0.02 1 49 7 7 THR HB H 4.455 0.02 1 50 7 7 THR HG2 H 1.453 0.02 1 51 7 7 THR C C 175.657 0.2 1 52 7 7 THR CA C 64.811 0.2 1 53 7 7 THR CB C 69.369 0.2 1 54 7 7 THR CG2 C 21.830 0.2 1 55 7 7 THR N N 114.895 0.2 1 56 8 8 ASP H H 8.621 0.02 1 57 8 8 ASP HA H 4.707 0.02 1 58 8 8 ASP HB2 H 2.923 0.02 1 59 8 8 ASP HB3 H 2.923 0.02 1 60 8 8 ASP C C 177.422 0.2 1 61 8 8 ASP CA C 56.518 0.2 1 62 8 8 ASP CB C 41.686 0.2 1 63 8 8 ASP N N 123.138 0.2 1 64 9 9 ASN H H 8.732 0.02 1 65 9 9 ASN HA H 4.576 0.02 1 66 9 9 ASN HB2 H 2.987 0.02 2 67 9 9 ASN HB3 H 2.879 0.02 2 68 9 9 ASN HD21 H 7.950 0.02 2 69 9 9 ASN HD22 H 7.237 0.02 2 70 9 9 ASN C C 177.361 0.2 1 71 9 9 ASN CA C 56.419 0.2 1 72 9 9 ASN CB C 38.540 0.2 1 73 9 9 ASN N N 118.427 0.2 1 74 9 9 ASN ND2 N 112.064 0.2 1 75 10 10 TYR H H 8.696 0.02 1 76 10 10 TYR HA H 4.323 0.02 1 77 10 10 TYR HB2 H 3.177 0.02 1 78 10 10 TYR HB3 H 3.177 0.02 1 79 10 10 TYR HD1 H 7.368 0.02 3 80 10 10 TYR HD2 H 7.368 0.02 3 81 10 10 TYR HE1 H 7.113 0.02 3 82 10 10 TYR HE2 H 7.113 0.02 3 83 10 10 TYR C C 177.653 0.2 1 84 10 10 TYR CA C 61.727 0.2 1 85 10 10 TYR CB C 38.185 0.2 1 86 10 10 TYR CD1 C 132.982 0.2 3 87 10 10 TYR CD2 C 132.982 0.2 3 88 10 10 TYR CE1 C 118.061 0.2 3 89 10 10 TYR CE2 C 118.061 0.2 3 90 10 10 TYR N N 120.802 0.2 1 91 11 11 THR H H 8.652 0.02 1 92 11 11 THR HA H 3.930 0.02 1 93 11 11 THR HB H 4.503 0.02 1 94 11 11 THR HG2 H 1.448 0.02 1 95 11 11 THR C C 176.749 0.2 1 96 11 11 THR CA C 67.305 0.2 1 97 11 11 THR CB C 68.627 0.2 1 98 11 11 THR CG2 C 21.469 0.2 1 99 11 11 THR N N 116.997 0.2 1 100 12 12 ARG H H 8.324 0.02 1 101 12 12 ARG HA H 4.066 0.02 1 102 12 12 ARG HB2 H 2.081 0.02 1 103 12 12 ARG HB3 H 2.081 0.02 1 104 12 12 ARG HD2 H 3.379 0.02 1 105 12 12 ARG HD3 H 3.379 0.02 1 106 12 12 ARG HG2 H 1.720 0.02 1 107 12 12 ARG HG3 H 1.720 0.02 1 108 12 12 ARG C C 178.807 0.2 1 109 12 12 ARG CA C 60.452 0.2 1 110 12 12 ARG CB C 30.264 0.2 1 111 12 12 ARG CD C 43.438 0.2 1 112 12 12 ARG CG C 28.520 0.2 1 113 12 12 ARG N N 121.474 0.2 1 114 13 13 LEU H H 8.273 0.02 1 115 13 13 LEU HA H 4.284 0.02 1 116 13 13 LEU HB2 H 1.870 0.02 1 117 13 13 LEU HB3 H 1.870 0.02 1 118 13 13 LEU HD1 H 1.094 0.02 1 119 13 13 LEU HD2 H 1.094 0.02 1 120 13 13 LEU HG H 1.835 0.02 1 121 13 13 LEU C C 179.272 0.2 1 122 13 13 LEU CA C 58.202 0.2 1 123 13 13 LEU CB C 41.820 0.2 1 124 13 13 LEU CD1 C 24.695 0.2 1 125 13 13 LEU CD2 C 24.695 0.2 1 126 13 13 LEU CG C 27.650 0.2 1 127 13 13 LEU N N 120.759 0.2 1 128 14 14 ARG H H 8.484 0.02 1 129 14 14 ARG HA H 4.095 0.02 1 130 14 14 ARG HB2 H 1.995 0.02 1 131 14 14 ARG HB3 H 1.995 0.02 1 132 14 14 ARG HD2 H 3.250 0.02 1 133 14 14 ARG HD3 H 3.250 0.02 1 134 14 14 ARG HG2 H 1.610 0.02 1 135 14 14 ARG HG3 H 1.610 0.02 1 136 14 14 ARG C C 179.771 0.2 1 137 14 14 ARG CA C 59.596 0.2 1 138 14 14 ARG CB C 29.512 0.2 1 139 14 14 ARG CD C 43.166 0.2 1 140 14 14 ARG CG C 27.351 0.2 1 141 14 14 ARG N N 118.881 0.2 1 142 15 15 LYS H H 8.349 0.02 1 143 15 15 LYS HA H 4.247 0.02 1 144 15 15 LYS HB2 H 2.127 0.02 1 145 15 15 LYS HB3 H 2.127 0.02 1 146 15 15 LYS HD2 H 1.834 0.02 1 147 15 15 LYS HD3 H 1.834 0.02 1 148 15 15 LYS HE2 H 3.051 0.02 1 149 15 15 LYS HE3 H 3.051 0.02 1 150 15 15 LYS HG2 H 1.602 0.02 1 151 15 15 LYS HG3 H 1.602 0.02 1 152 15 15 LYS C C 178.558 0.2 1 153 15 15 LYS CA C 59.921 0.2 1 154 15 15 LYS CB C 32.428 0.2 1 155 15 15 LYS CD C 29.804 0.2 1 156 15 15 LYS CE C 42.219 0.2 1 157 15 15 LYS CG C 25.706 0.2 1 158 15 15 LYS N N 120.298 0.2 1 159 16 16 GLN H H 8.442 0.02 1 160 16 16 GLN HA H 4.180 0.02 1 161 16 16 GLN HB2 H 2.510 0.02 2 162 16 16 GLN HB3 H 2.321 0.02 2 163 16 16 GLN HE21 H 7.707 0.02 2 164 16 16 GLN HE22 H 7.049 0.02 2 165 16 16 GLN HG2 H 2.743 0.02 2 166 16 16 GLN HG3 H 2.546 0.02 2 167 16 16 GLN C C 179.253 0.2 1 168 16 16 GLN CA C 59.431 0.2 1 169 16 16 GLN CB C 28.690 0.2 1 170 16 16 GLN CG C 34.337 0.2 1 171 16 16 GLN N N 118.778 0.2 1 172 17 17 MET H H 8.694 0.02 1 173 17 17 MET HA H 4.355 0.02 1 174 17 17 MET HB2 H 2.358 0.02 1 175 17 17 MET HB3 H 2.358 0.02 1 176 17 17 MET HG2 H 2.918 0.02 2 177 17 17 MET HG3 H 2.839 0.02 2 178 17 17 MET C C 178.384 0.2 1 179 17 17 MET CA C 58.616 0.2 1 180 17 17 MET CB C 32.531 0.2 1 181 17 17 MET CG C 32.531 0.2 1 182 17 17 MET N N 118.273 0.2 1 183 18 18 ALA H H 8.209 0.02 1 184 18 18 ALA HA H 4.343 0.02 1 185 18 18 ALA HB H 1.769 0.02 1 186 18 18 ALA C C 180.649 0.2 1 187 18 18 ALA CA C 55.390 0.2 1 188 18 18 ALA CB C 18.169 0.2 1 189 18 18 ALA N N 122.780 0.2 1 190 19 19 VAL H H 8.385 0.02 1 191 19 19 VAL HA H 3.905 0.02 1 192 19 19 VAL HB H 2.421 0.02 1 193 19 19 VAL HG1 H 1.207 0.02 2 194 19 19 VAL HG2 H 1.299 0.02 2 195 19 19 VAL C C 177.621 0.2 1 196 19 19 VAL CA C 66.986 0.2 1 197 19 19 VAL CB C 31.931 0.2 1 198 19 19 VAL CG1 C 21.414 0.2 2 199 19 19 VAL CG2 C 22.896 0.2 2 200 19 19 VAL N N 119.653 0.2 1 201 20 20 LYS H H 8.312 0.02 1 202 20 20 LYS HA H 4.152 0.02 1 203 20 20 LYS HB2 H 2.133 0.02 1 204 20 20 LYS HB3 H 2.133 0.02 1 205 20 20 LYS HD2 H 1.869 0.02 1 206 20 20 LYS HD3 H 1.869 0.02 1 207 20 20 LYS HE2 H 3.141 0.02 1 208 20 20 LYS HE3 H 3.141 0.02 1 209 20 20 LYS HG2 H 1.666 0.02 1 210 20 20 LYS HG3 H 1.666 0.02 1 211 20 20 LYS C C 178.463 0.2 1 212 20 20 LYS CA C 59.910 0.2 1 213 20 20 LYS CB C 32.559 0.2 1 214 20 20 LYS CD C 29.637 0.2 1 215 20 20 LYS CE C 42.270 0.2 1 216 20 20 LYS CG C 25.518 0.2 1 217 20 20 LYS N N 120.069 0.2 1 218 21 21 LYS H H 8.377 0.02 1 219 21 21 LYS HA H 4.252 0.02 1 220 21 21 LYS HB2 H 2.133 0.02 1 221 21 21 LYS HB3 H 2.133 0.02 1 222 21 21 LYS HD2 H 1.882 0.02 1 223 21 21 LYS HD3 H 1.882 0.02 1 224 21 21 LYS HE2 H 3.157 0.02 1 225 21 21 LYS HE3 H 3.157 0.02 1 226 21 21 LYS HG2 H 1.686 0.02 1 227 21 21 LYS HG3 H 1.686 0.02 1 228 21 21 LYS C C 178.935 0.2 1 229 21 21 LYS CA C 59.635 0.2 1 230 21 21 LYS CB C 32.380 0.2 1 231 21 21 LYS CD C 29.910 0.2 1 232 21 21 LYS CE C 42.394 0.2 1 233 21 21 LYS CG C 25.444 0.2 1 234 21 21 LYS N N 118.788 0.2 1 235 22 22 TYR H H 8.269 0.02 1 236 22 22 TYR HA H 4.469 0.02 1 237 22 22 TYR HB2 H 3.371 0.02 1 238 22 22 TYR HB3 H 3.371 0.02 1 239 22 22 TYR HD1 H 7.344 0.02 3 240 22 22 TYR HD2 H 7.344 0.02 3 241 22 22 TYR HE1 H 7.072 0.02 3 242 22 22 TYR HE2 H 7.072 0.02 3 243 22 22 TYR C C 178.034 0.2 1 244 22 22 TYR CA C 61.146 0.2 1 245 22 22 TYR CB C 38.449 0.2 1 246 22 22 TYR CD1 C 132.918 0.2 3 247 22 22 TYR CD2 C 132.918 0.2 3 248 22 22 TYR CE1 C 118.097 0.2 3 249 22 22 TYR CE2 C 118.097 0.2 3 250 22 22 TYR N N 120.745 0.2 1 251 23 23 LEU H H 8.919 0.02 1 252 23 23 LEU HA H 4.078 0.02 1 253 23 23 LEU HB2 H 2.080 0.02 1 254 23 23 LEU HB3 H 2.080 0.02 1 255 23 23 LEU HD1 H 1.097 0.02 1 256 23 23 LEU HD2 H 1.097 0.02 1 257 23 23 LEU HG H 1.660 0.02 1 258 23 23 LEU C C 178.931 0.2 1 259 23 23 LEU CA C 57.712 0.2 1 260 23 23 LEU CB C 41.750 0.2 1 261 23 23 LEU CD1 C 25.493 0.2 1 262 23 23 LEU CD2 C 22.950 0.2 1 263 23 23 LEU CG C 27.037 0.2 1 264 23 23 LEU N N 120.147 0.2 1 265 24 24 ASN H H 8.535 0.02 1 266 24 24 ASN HA H 4.646 0.02 1 267 24 24 ASN HB2 H 3.023 0.02 1 268 24 24 ASN HB3 H 3.023 0.02 1 269 24 24 ASN HD21 H 7.951 0.02 2 270 24 24 ASN HD22 H 7.196 0.02 2 271 24 24 ASN C C 176.971 0.2 1 272 24 24 ASN CA C 55.873 0.2 1 273 24 24 ASN CB C 38.826 0.2 1 274 24 24 ASN N N 116.435 0.2 1 275 25 25 SER H H 8.140 0.02 1 276 25 25 SER HA H 4.505 0.02 1 277 25 25 SER HB2 H 4.153 0.02 1 278 25 25 SER HB3 H 4.153 0.02 1 279 25 25 SER C C 175.497 0.2 1 280 25 25 SER CA C 61.045 0.2 1 281 25 25 SER CB C 63.517 0.2 1 282 25 25 SER N N 115.330 0.2 1 283 26 26 ILE H H 7.714 0.02 1 284 26 26 ILE HA H 4.230 0.02 1 285 26 26 ILE HB H 2.047 0.02 1 286 26 26 ILE HD1 H 0.866 0.02 1 287 26 26 ILE HG12 H 1.483 0.02 2 288 26 26 ILE HG13 H 1.220 0.02 2 289 26 26 ILE HG2 H 0.940 0.02 1 290 26 26 ILE C C 177.154 0.2 1 291 26 26 ILE CA C 62.689 0.2 1 292 26 26 ILE CB C 38.398 0.2 1 293 26 26 ILE CD1 C 13.014 0.2 1 294 26 26 ILE CG1 C 27.350 0.2 1 295 26 26 ILE CG2 C 17.598 0.2 1 296 26 26 ILE N N 119.346 0.2 1 297 27 27 LEU H H 8.049 0.02 1 298 27 27 LEU HA H 4.435 0.02 1 299 27 27 LEU HB2 H 1.903 0.02 1 300 27 27 LEU HB3 H 1.903 0.02 1 301 27 27 LEU HD1 H 1.061 0.02 2 302 27 27 LEU HD2 H 1.061 0.02 2 303 27 27 LEU HG H 1.721 0.02 1 304 27 27 LEU C C 177.334 0.2 1 305 27 27 LEU CA C 56.223 0.2 1 306 27 27 LEU CB C 42.655 0.2 1 307 27 27 LEU CD1 C 25.168 0.2 2 308 27 27 LEU CD2 C 23.172 0.2 2 309 27 27 LEU CG C 27.138 0.2 1 310 27 27 LEU N N 120.351 0.2 1 311 28 28 ASN H H 8.226 0.02 1 312 28 28 ASN HA H 4.956 0.02 1 313 28 28 ASN HB2 H 3.044 0.02 2 314 28 28 ASN HB3 H 2.895 0.02 2 315 28 28 ASN HD21 H 7.823 0.02 2 316 28 28 ASN HD22 H 7.095 0.02 2 317 28 28 ASN C C 174.555 0.2 1 318 28 28 ASN CA C 53.679 0.2 1 319 28 28 ASN CB C 39.832 0.2 1 320 28 28 ASN N N 116.472 0.2 1 321 28 28 ASN ND2 N 112.206 0.2 1 322 29 29 GLY H H 7.921 0.02 1 323 29 29 GLY HA2 H 3.942 0.02 1 324 29 29 GLY HA3 H 3.942 0.02 1 325 29 29 GLY CA C 46.374 0.2 1 326 29 29 GLY N N 114.227 0.2 1 stop_ save_