data_17424 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Transmembrane and Cytosolic Regions of Integrin 1 in Detergent Micelles ; _BMRB_accession_number 17424 _BMRB_flat_file_name bmr17424.str _Entry_type original _Submission_date 2011-01-24 _Accession_date 2011-01-24 _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 Lai Chaohua . . 2 Liu Xiaoxi . . 3 Tian Changlin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 168 "13C chemical shifts" 176 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2012-08-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Integrin 1 has a long helix, extending from the transmembrane region to the cytoplasmic tail in detergent micelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23646163 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lai Chaohua . . 2 Liu Xiaoxi . . 3 Tian Changlin . . 4 Wu Fangming . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e62954 _Page_last e62954 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Integrin 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Integrin_Alpha1 $Integrin_Alpha1 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_Integrin_Alpha1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Integrin_Alpha1 _Molecular_mass 5272.820 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; MGLPGRVPLWVILLSAFAGL LLLMLLILALWKIGFFKRPL KKKMEKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LEU 4 PRO 5 GLY 6 ARG 7 VAL 8 PRO 9 LEU 10 TRP 11 VAL 12 ILE 13 LEU 14 LEU 15 SER 16 ALA 17 PHE 18 ALA 19 GLY 20 LEU 21 LEU 22 LEU 23 LEU 24 MET 25 LEU 26 LEU 27 ILE 28 LEU 29 ALA 30 LEU 31 TRP 32 LYS 33 ILE 34 GLY 35 PHE 36 PHE 37 LYS 38 ARG 39 PRO 40 LEU 41 LYS 42 LYS 43 LYS 44 MET 45 GLU 46 LYS 47 LEU 48 GLU 49 HIS 50 HIS 51 HIS 52 HIS 53 HIS 54 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 PDB 2L8S "Solution Nmr Structure Of Transmembrane And Cytosolic Regions Of Integrin Alpha1 In Detergent Micelles" 100.00 54 100.00 100.00 1.17e-26 DBJ BAC35370 "unnamed protein product [Mus musculus]" 83.33 123 100.00 100.00 2.31e-13 DBJ BAE20498 "unnamed protein product [Mus musculus]" 83.33 1179 100.00 100.00 3.63e-13 DBJ BAG62150 "unnamed protein product [Homo sapiens]" 72.22 1173 100.00 100.00 4.70e-09 EMBL CAA36384 "unnamed protein product [Rattus norvegicus]" 83.33 1180 100.00 100.00 3.63e-13 GB AAI37122 "Integrin, alpha 1 [Homo sapiens]" 83.33 1179 100.00 100.00 3.70e-13 GB AAI37123 "Integrin, alpha 1 [Homo sapiens]" 83.33 1179 100.00 100.00 3.70e-13 GB AAI67237 "Integrin alpha 1 [synthetic construct]" 83.33 1179 100.00 100.00 3.63e-13 GB EAW54865 "hCG2002731, isoform CRA_b [Homo sapiens]" 83.33 183 100.00 100.00 1.18e-14 GB EAW54868 "hCG2002731, isoform CRA_e [Homo sapiens]" 83.33 1177 100.00 100.00 3.63e-13 REF NP_001028400 "integrin alpha-1 precursor [Mus musculus]" 83.33 1179 100.00 100.00 3.63e-13 REF NP_001296395 "integrin, alpha 1 precursor [Equus caballus]" 83.33 1179 100.00 100.00 3.70e-13 REF NP_112256 "integrin alpha-1 precursor [Rattus norvegicus]" 83.33 1180 100.00 100.00 3.63e-13 REF NP_852478 "integrin alpha-1 precursor [Homo sapiens]" 83.33 1179 100.00 100.00 3.70e-13 REF XP_001094788 "PREDICTED: integrin alpha-1 [Macaca mulatta]" 83.33 1179 100.00 100.00 3.99e-13 SP P18614 "RecName: Full=Integrin alpha-1; AltName: Full=CD49 antigen-like family member A; AltName: Full=Laminin and collagen receptor; A" 83.33 1180 100.00 100.00 3.63e-13 SP P56199 "RecName: Full=Integrin alpha-1; AltName: Full=CD49 antigen-like family member A; AltName: Full=Laminin and collagen receptor; A" 83.33 1179 100.00 100.00 3.70e-13 SP Q3V3R4 "RecName: Full=Integrin alpha-1; AltName: Full=CD49 antigen-like family member A; AltName: Full=Laminin and collagen receptor; A" 83.33 1179 100.00 100.00 3.63e-13 TPG DAA17923 "TPA: integrin, alpha 1 [Bos taurus]" 83.33 1195 100.00 100.00 3.38e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Integrin_Alpha1 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 $Integrin_Alpha1 'recombinant technology' . Escherichia coli . pET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' $Integrin_Alpha1 1.0 mM [U-15N] H20 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ save_15N-13C-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Integrin_Alpha1 1.0 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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 $15N-labeled save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-13C-labeled save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N-13C-labeled save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N-13C-labeled save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C-labeled save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N-13C-labeled save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N-13C-labeled save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N-13C-labeled save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $15N-13C-labeled save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-13C-labeled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_HCN _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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $15N-13C-labeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $HCN _Mol_system_component_name Integrin_Alpha1 _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 GLY HA2 H 4.034 . 2 2 2 2 GLY HA3 H 3.846 . 2 3 2 2 GLY C C 173.100 . 1 4 2 2 GLY CA C 45.065 . 1 5 3 3 LEU H H 8.296 . 1 6 3 3 LEU CA C 52.901 . 1 7 3 3 LEU CB C 41.063 . 1 8 3 3 LEU N N 121.721 . 1 9 4 4 PRO HA H 4.454 . 1 10 4 4 PRO HB2 H 2.286 . 2 11 4 4 PRO HB3 H 1.922 . 2 12 4 4 PRO HD2 H 3.826 . 2 13 4 4 PRO HD3 H 3.541 . 2 14 4 4 PRO C C 176.641 . 1 15 4 4 PRO CA C 63.295 . 1 16 4 4 PRO CB C 32.107 . 1 17 4 4 PRO CG C 27.708 . 1 18 4 4 PRO CD C 50.416 . 1 19 5 5 GLY H H 8.380 . 1 20 5 5 GLY HA2 H 3.925 . 2 21 5 5 GLY HA3 H 3.840 . 2 22 5 5 GLY C C 173.904 . 1 23 5 5 GLY CA C 45.717 . 1 24 5 5 GLY N N 107.975 . 1 25 6 6 ARG H H 8.072 . 1 26 6 6 ARG HA H 4.277 . 1 27 6 6 ARG HB2 H 1.768 . 2 28 6 6 ARG HG2 H 1.575 . 2 29 6 6 ARG HD2 H 3.172 . 2 30 6 6 ARG C C 175.764 . 1 31 6 6 ARG CA C 55.902 . 1 32 6 6 ARG CB C 30.503 . 1 33 6 6 ARG CG C 27.160 . 1 34 6 6 ARG CD C 43.352 . 1 35 6 6 ARG N N 118.446 . 1 36 7 7 VAL H H 8.087 . 1 37 7 7 VAL CA C 59.671 . 1 38 7 7 VAL CB C 33.055 . 1 39 7 7 VAL N N 122.003 . 1 40 9 9 LEU H H 7.673 . 1 41 9 9 LEU HA H 4.010 . 1 42 9 9 LEU HB2 H 1.875 . 2 43 9 9 LEU HD1 H 0.979 . 2 44 9 9 LEU C C 179.487 . 1 45 9 9 LEU CA C 58.598 . 1 46 9 9 LEU CB C 41.239 . 1 47 9 9 LEU CG C 27.469 . 1 48 9 9 LEU CD1 C 25.394 . 1 49 9 9 LEU CD2 C 23.920 . 1 50 10 10 TRP H H 8.754 . 1 51 10 10 TRP HA H 4.232 . 1 52 10 10 TRP HB2 H 3.445 . 2 53 10 10 TRP C C 176.979 . 1 54 10 10 TRP CA C 60.441 . 1 55 10 10 TRP CB C 27.826 . 1 56 10 10 TRP N N 115.152 . 1 57 11 11 VAL H H 6.436 . 1 58 11 11 VAL HA H 3.166 . 1 59 11 11 VAL HB H 1.670 . 1 60 11 11 VAL HG2 H 0.571 . 2 61 11 11 VAL C C 178.593 . 1 62 11 11 VAL CA C 65.883 . 1 63 11 11 VAL CB C 30.940 . 1 64 11 11 VAL CG2 C 27.271 . 1 65 11 11 VAL N N 120.893 . 1 66 12 12 ILE H H 7.310 . 1 67 12 12 ILE HA H 3.459 . 1 68 12 12 ILE HB H 2.122 . 1 69 12 12 ILE C C 177.335 . 1 70 12 12 ILE CA C 65.099 . 1 71 12 12 ILE CB C 37.407 . 1 72 12 12 ILE CG2 C 17.451 . 1 73 12 12 ILE CD1 C 12.742 . 1 74 12 12 ILE N N 122.564 . 1 75 13 13 LEU H H 8.370 . 1 76 13 13 LEU HA H 3.933 . 1 77 13 13 LEU HB2 H 1.709 . 2 78 13 13 LEU HG H 1.400 . 1 79 13 13 LEU HD1 H 0.789 . 2 80 13 13 LEU C C 178.193 . 1 81 13 13 LEU CA C 58.320 . 1 82 13 13 LEU CB C 41.730 . 1 83 13 13 LEU CG C 26.883 . 1 84 13 13 LEU CD1 C 24.309 . 1 85 13 13 LEU N N 117.440 . 1 86 14 14 LEU H H 8.120 . 1 87 14 14 LEU HA H 4.214 . 1 88 14 14 LEU HB2 H 1.956 . 2 89 14 14 LEU HD1 H 1.146 . 2 90 14 14 LEU C C 178.435 . 1 91 14 14 LEU CA C 58.272 . 1 92 14 14 LEU CB C 41.423 . 1 93 14 14 LEU CG C 27.539 . 1 94 14 14 LEU CD1 C 25.595 . 1 95 14 14 LEU N N 118.680 . 1 96 15 15 SER H H 8.120 . 1 97 15 15 SER HA H 4.033 . 1 98 15 15 SER C C 175.239 . 1 99 15 15 SER CA C 63.530 . 1 100 15 15 SER N N 114.854 . 1 101 16 16 ALA H H 8.252 . 1 102 16 16 ALA HA H 3.965 . 1 103 16 16 ALA HB H 1.431 . 1 104 16 16 ALA C C 178.442 . 1 105 16 16 ALA CA C 55.376 . 1 106 16 16 ALA CB C 18.292 . 1 107 16 16 ALA N N 123.086 . 1 108 17 17 PHE H H 8.357 . 1 109 17 17 PHE HA H 4.150 . 1 110 17 17 PHE HB2 H 3.221 . 2 111 17 17 PHE C C 176.456 . 1 112 17 17 PHE CA C 61.199 . 1 113 17 17 PHE CB C 39.212 . 1 114 17 17 PHE N N 116.851 . 1 115 18 18 ALA H H 8.643 . 1 116 18 18 ALA HA H 3.781 . 1 117 18 18 ALA HB H 1.440 . 1 118 18 18 ALA C C 178.925 . 1 119 18 18 ALA CA C 55.587 . 1 120 18 18 ALA CB C 17.894 . 1 121 18 18 ALA N N 119.985 . 1 122 19 19 GLY H H 8.448 . 1 123 19 19 GLY HA2 H 3.570 . 2 124 19 19 GLY HA3 H 3.435 . 2 125 19 19 GLY C C 174.165 . 1 126 19 19 GLY CA C 47.264 . 1 127 19 19 GLY N N 103.750 . 1 128 20 20 LEU H H 8.195 . 1 129 20 20 LEU HA H 3.919 . 1 130 20 20 LEU HB2 H 1.687 . 2 131 20 20 LEU HG H 1.573 . 1 132 20 20 LEU HD1 H 0.767 . 2 133 20 20 LEU HD2 H 0.640 . 2 134 20 20 LEU C C 178.201 . 1 135 20 20 LEU CA C 58.128 . 1 136 20 20 LEU CB C 41.913 . 1 137 20 20 LEU CG C 26.879 . 1 138 20 20 LEU CD1 C 24.262 . 1 139 20 20 LEU N N 121.270 . 1 140 21 21 LEU H H 8.166 . 1 141 21 21 LEU HA H 3.913 . 1 142 21 21 LEU HB2 H 1.715 . 2 143 21 21 LEU HG H 1.569 . 1 144 21 21 LEU HD1 H 0.771 . 2 145 21 21 LEU HD2 H 0.629 . 2 146 21 21 LEU C C 178.439 . 1 147 21 21 LEU CA C 58.371 . 1 148 21 21 LEU CB C 41.571 . 1 149 21 21 LEU CG C 26.962 . 1 150 21 21 LEU CD1 C 24.625 . 1 151 21 21 LEU N N 118.121 . 1 152 22 22 LEU H H 8.359 . 1 153 22 22 LEU HA H 3.949 . 1 154 22 22 LEU HB2 H 1.893 . 2 155 22 22 LEU HG H 1.466 . 1 156 22 22 LEU HD1 H 0.782 . 2 157 22 22 LEU C C 178.270 . 1 158 22 22 LEU CA C 58.380 . 1 159 22 22 LEU CB C 42.264 . 1 160 22 22 LEU CG C 25.197 . 1 161 22 22 LEU CD1 C 23.626 . 1 162 22 22 LEU N N 118.422 . 1 163 23 23 LEU H H 8.328 . 1 164 23 23 LEU HA H 3.963 . 1 165 23 23 LEU HB2 H 1.744 . 2 166 23 23 LEU HG H 1.466 . 1 167 23 23 LEU HD1 H 0.782 . 2 168 23 23 LEU HD2 H 0.645 . 2 169 23 23 LEU C C 178.489 . 1 170 23 23 LEU CA C 58.328 . 1 171 23 23 LEU CB C 41.747 . 1 172 23 23 LEU CG C 26.810 . 1 173 23 23 LEU CD1 C 24.493 . 1 174 23 23 LEU N N 118.757 . 1 175 24 24 MET H H 8.366 . 1 176 24 24 MET HA H 3.971 . 1 177 24 24 MET HB2 H 1.962 . 2 178 24 24 MET C C 177.828 . 1 179 24 24 MET CA C 59.602 . 1 180 24 24 MET CB C 32.753 . 1 181 24 24 MET N N 116.844 . 1 182 25 25 LEU H H 8.322 . 1 183 25 25 LEU HA H 3.949 . 1 184 25 25 LEU HB2 H 1.745 . 2 185 25 25 LEU HG H 1.466 . 1 186 25 25 LEU HD1 H 0.782 . 2 187 25 25 LEU C C 178.500 . 1 188 25 25 LEU CA C 58.403 . 1 189 25 25 LEU CB C 41.700 . 1 190 25 25 LEU CG C 26.892 . 1 191 25 25 LEU CD1 C 24.297 . 1 192 25 25 LEU N N 118.454 . 1 193 26 26 LEU H H 8.182 . 1 194 26 26 LEU HA H 3.967 . 1 195 26 26 LEU HB2 H 1.784 . 2 196 26 26 LEU HG H 0.813 . 1 197 26 26 LEU C C 178.229 . 1 198 26 26 LEU CA C 58.371 . 1 199 26 26 LEU CB C 41.571 . 1 200 26 26 LEU CG C 26.988 . 1 201 26 26 LEU CD1 C 25.690 . 1 202 26 26 LEU N N 117.977 . 1 203 27 27 ILE H H 8.370 . 1 204 27 27 ILE HA H 4.180 . 1 205 27 27 ILE C C 177.863 . 1 206 27 27 ILE CA C 65.951 . 1 207 27 27 ILE CB C 37.190 . 1 208 27 27 ILE CG1 C 29.971 . 2 209 27 27 ILE CG2 C 18.368 . 1 210 27 27 ILE N N 118.101 . 1 211 28 28 LEU H H 8.454 . 1 212 28 28 LEU HA H 4.327 . 1 213 28 28 LEU HB2 H 1.773 . 2 214 28 28 LEU HG H 0.998 . 1 215 28 28 LEU C C 178.674 . 1 216 28 28 LEU CA C 58.697 . 1 217 28 28 LEU CB C 42.018 . 1 218 28 28 LEU CG C 27.151 . 1 219 28 28 LEU CD1 C 25.317 . 1 220 28 28 LEU N N 119.880 . 1 221 29 29 ALA H H 8.622 . 1 222 29 29 ALA HA H 3.964 . 1 223 29 29 ALA HB H 1.484 . 1 224 29 29 ALA C C 179.088 . 1 225 29 29 ALA CA C 55.737 . 1 226 29 29 ALA CB C 18.625 . 1 227 29 29 ALA N N 121.244 . 1 228 30 30 LEU H H 8.505 . 1 229 30 30 LEU HA H 3.950 . 1 230 30 30 LEU C C 178.965 . 1 231 30 30 LEU CA C 57.585 . 1 232 30 30 LEU CB C 41.604 . 1 233 30 30 LEU CG C 25.543 . 1 234 30 30 LEU CD1 C 22.434 . 1 235 30 30 LEU N N 116.622 . 1 236 31 31 TRP H H 8.914 . 1 237 31 31 TRP HA H 3.950 . 1 238 31 31 TRP HB2 H 3.440 . 2 239 31 31 TRP C C 180.295 . 1 240 31 31 TRP CA C 59.554 . 1 241 31 31 TRP CB C 28.757 . 1 242 31 31 TRP N N 120.632 . 1 243 32 32 LYS H H 8.642 . 1 244 32 32 LYS HA H 3.732 . 1 245 32 32 LYS HB2 H 1.968 . 2 246 32 32 LYS HG2 H 1.413 . 2 247 32 32 LYS HE2 H 3.179 . 2 248 32 32 LYS C C 177.886 . 1 249 32 32 LYS CA C 58.220 . 1 250 32 32 LYS CB C 32.057 . 1 251 32 32 LYS CG C 25.012 . 1 252 32 32 LYS CD C 28.195 . 1 253 32 32 LYS CE C 41.835 . 1 254 32 32 LYS N N 120.307 . 1 255 33 33 ILE H H 8.117 . 1 256 33 33 ILE HA H 4.248 . 1 257 33 33 ILE HB H 2.157 . 1 258 33 33 ILE HG2 H 0.957 . 2 259 33 33 ILE C C 176.007 . 1 260 33 33 ILE CA C 62.328 . 1 261 33 33 ILE CB C 38.073 . 1 262 33 33 ILE CG1 C 28.008 . 2 263 33 33 ILE CG2 C 17.814 . 1 264 33 33 ILE CD1 C 14.955 . 1 265 33 33 ILE N N 112.728 . 1 266 34 34 GLY H H 7.659 . 1 267 34 34 GLY HA2 H 4.243 . 2 268 34 34 GLY HA3 H 3.906 . 2 269 34 34 GLY C C 175.948 . 1 270 34 34 GLY CA C 45.957 . 1 271 34 34 GLY N N 107.157 . 1 272 35 35 PHE H H 8.151 . 1 273 35 35 PHE HA H 4.078 . 1 274 35 35 PHE HB2 H 2.736 . 2 275 35 35 PHE HB3 H 2.300 . 2 276 35 35 PHE HD1 H 7.094 . 3 277 35 35 PHE HD2 H 6.585 . 3 278 35 35 PHE C C 175.213 . 1 279 35 35 PHE CA C 60.319 . 1 280 35 35 PHE CB C 41.066 . 1 281 35 35 PHE N N 119.578 . 1 282 36 36 PHE H H 8.365 . 1 283 36 36 PHE HA H 4.559 . 1 284 36 36 PHE HB2 H 3.403 . 2 285 36 36 PHE HB3 H 2.970 . 2 286 36 36 PHE HD1 H 7.106 . 3 287 36 36 PHE HD2 H 6.580 . 3 288 36 36 PHE C C 175.028 . 1 289 36 36 PHE CA C 57.135 . 1 290 36 36 PHE CB C 38.374 . 1 291 36 36 PHE N N 112.527 . 1 292 37 37 LYS H H 7.337 . 1 293 37 37 LYS HA H 4.218 . 1 294 37 37 LYS HB2 H 1.741 . 2 295 37 37 LYS HG2 H 1.397 . 2 296 37 37 LYS HE2 H 3.136 . 2 297 37 37 LYS C C 176.088 . 1 298 37 37 LYS CA C 56.693 . 1 299 37 37 LYS CB C 33.416 . 1 300 37 37 LYS CG C 25.026 . 1 301 37 37 LYS CD C 29.277 . 1 302 37 37 LYS CE C 42.032 . 1 303 37 37 LYS N N 120.546 . 1 304 38 38 ARG H H 8.454 . 1 305 38 38 ARG HA H 4.220 . 1 306 38 38 ARG HB2 H 1.782 . 2 307 38 38 ARG HB3 H 1.696 . 2 308 38 38 ARG HG2 H 1.393 . 2 309 38 38 ARG CA C 54.032 . 1 310 38 38 ARG CB C 30.104 . 1 311 38 38 ARG N N 124.100 . 1 312 39 39 PRO HA H 4.405 . 1 313 39 39 PRO HB2 H 2.274 . 2 314 39 39 PRO HB3 H 1.840 . 2 315 39 39 PRO HG2 H 2.003 . 2 316 39 39 PRO HD2 H 3.610 . 2 317 39 39 PRO HD3 H 3.798 . 2 318 39 39 PRO C C 176.585 . 1 319 39 39 PRO CA C 62.656 . 1 320 39 39 PRO CB C 32.209 . 1 321 39 39 PRO CG C 27.579 . 1 322 39 39 PRO CD C 50.688 . 1 323 40 40 LEU H H 8.305 . 1 324 40 40 LEU HA H 4.305 . 1 325 40 40 LEU HB2 H 1.586 . 2 326 40 40 LEU HG H 1.647 . 1 327 40 40 LEU HD1 H 0.920 . 2 328 40 40 LEU C C 177.246 . 1 329 40 40 LEU CA C 54.977 . 1 330 40 40 LEU CB C 42.461 . 1 331 40 40 LEU CG C 27.167 . 1 332 40 40 LEU CD1 C 24.936 . 1 333 40 40 LEU CD2 C 23.911 . 1 334 40 40 LEU N N 122.848 . 1 335 41 41 LYS H H 8.240 . 1 336 41 41 LYS HA H 4.260 . 1 337 41 41 LYS HB2 H 1.786 . 2 338 41 41 LYS HG2 H 1.423 . 2 339 41 41 LYS HD2 H 1.702 . 2 340 41 41 LYS HE2 H 2.976 . 2 341 41 41 LYS C C 176.302 . 1 342 41 41 LYS CA C 56.031 . 1 343 41 41 LYS CB C 33.286 . 1 344 41 41 LYS CG C 24.976 . 1 345 41 41 LYS CD C 29.246 . 1 346 41 41 LYS CE C 42.105 . 1 347 41 41 LYS N N 122.848 . 1 348 42 42 LYS H H 8.357 . 1 349 42 42 LYS HA H 4.263 . 1 350 42 42 LYS HB2 H 1.769 . 2 351 42 42 LYS HG2 H 1.416 . 2 352 42 42 LYS HE2 H 2.968 . 2 353 42 42 LYS C C 176.249 . 1 354 42 42 LYS CA C 56.387 . 1 355 42 42 LYS CB C 33.365 . 1 356 42 42 LYS CG C 25.091 . 1 357 42 42 LYS CD C 29.136 . 1 358 42 42 LYS CE C 41.991 . 1 359 42 42 LYS N N 123.333 . 1 360 43 43 LYS H H 8.386 . 1 361 43 43 LYS CA C 56.240 . 1 362 43 43 LYS CB C 33.327 . 1 363 43 43 LYS N N 123.630 . 1 364 45 45 GLU HA H 4.258 . 1 365 45 45 GLU HB2 H 1.957 . 2 366 45 45 GLU C C 176.129 . 1 367 45 45 GLU CA C 56.734 . 1 368 45 45 GLU CB C 30.730 . 1 369 45 45 GLU CG C 36.158 . 1 370 46 46 LYS H H 8.318 . 1 371 46 46 LYS HA H 4.269 . 1 372 46 46 LYS HB2 H 1.760 . 2 373 46 46 LYS HG2 H 1.383 . 2 374 46 46 LYS HD2 H 1.676 . 2 375 46 46 LYS HE2 H 2.951 . 2 376 46 46 LYS C C 176.150 . 1 377 46 46 LYS CA C 56.378 . 1 378 46 46 LYS CB C 32.940 . 1 379 46 46 LYS CG C 24.949 . 1 380 46 46 LYS CD C 29.280 . 1 381 46 46 LYS CE C 42.106 . 1 382 46 46 LYS N N 122.245 . 1 stop_ save_