data_26650 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SIX3_HD ; _BMRB_accession_number 26650 _BMRB_flat_file_name bmr26650.str _Entry_type original _Submission_date 2015-09-07 _Accession_date 2015-09-07 _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 Sharma Shrikant . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 377 "13C chemical shifts" 260 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-11-04 original BMRB . stop_ _Original_release_date 2015-11-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Studies of SIX3-HD and Rhodospin ; _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 AMPAPATHI RAVI . . 2 Sharma Shrikant . . 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SIX3_HD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SIX3_HD $SIX3_HD 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_SIX3_HD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SIX3_HD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; DGEQKTHCFKERTRSLLREW YLQDPYPNPSKKRELAQATG LTPTQVGNWFKNRRQRDRAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 GLY 3 3 GLU 4 4 GLN 5 5 LYS 6 6 THR 7 7 HIS 8 8 CYS 9 9 PHE 10 10 LYS 11 11 GLU 12 12 ARG 13 13 THR 14 14 ARG 15 15 SER 16 16 LEU 17 17 LEU 18 18 ARG 19 19 GLU 20 20 TRP 21 21 TYR 22 22 LEU 23 23 GLN 24 24 ASP 25 25 PRO 26 26 TYR 27 27 PRO 28 28 ASN 29 29 PRO 30 30 SER 31 31 LYS 32 32 LYS 33 33 ARG 34 34 GLU 35 35 LEU 36 36 ALA 37 37 GLN 38 38 ALA 39 39 THR 40 40 GLY 41 41 LEU 42 42 THR 43 43 PRO 44 44 THR 45 45 GLN 46 46 VAL 47 47 GLY 48 48 ASN 49 49 TRP 50 50 PHE 51 51 LYS 52 52 ASN 53 53 ARG 54 54 ARG 55 55 GLN 56 56 ARG 57 57 ASP 58 58 ARG 59 59 ALA 60 60 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 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 DBJ BAA11822 "Six3a [Mus musculus]" 100.00 284 100.00 100.00 1.81e-34 DBJ BAA11823 "Six3b [Mus musculus]" 100.00 330 100.00 100.00 1.98e-34 DBJ BAA31752 "Six3 [Danio rerio]" 100.00 293 98.33 98.33 1.04e-33 DBJ BAA94484 "homeodomain protein OPTX2 [Homo sapiens]" 65.00 165 97.44 97.44 1.13e-17 DBJ BAA94485 "homeodomain protein OPTX2 [Pan troglodytes]" 65.00 165 97.44 97.44 1.13e-17 EMBL CAA09773 "Six9 protein [Homo sapiens]" 100.00 246 98.33 100.00 2.91e-34 EMBL CAA09774 "Six9 protein [Gallus gallus]" 100.00 246 98.33 98.33 3.20e-34 EMBL CAA09775 "Six9 protein [Mus musculus]" 100.00 246 98.33 100.00 2.97e-34 EMBL CAA62379 "SIX3 protein [Mus musculus]" 100.00 352 100.00 100.00 8.52e-34 EMBL CAA75380 "cSIX3 protein [Gallus gallus]" 100.00 314 100.00 100.00 2.65e-34 GB AAC27448 "homeobox protein Six3 [Danio rerio]" 100.00 294 100.00 100.00 1.74e-34 GB AAC27449 "homeobox protein Six6 [Danio rerio]" 100.00 293 98.33 98.33 1.04e-33 GB AAC33850 "homeodomain protein [Mus musculus]" 100.00 246 98.33 98.33 4.41e-34 GB AAC33851 "Optx2 [Gallus gallus]" 100.00 246 98.33 98.33 3.20e-34 GB AAD11939 "homeobox protein Six3 [Homo sapiens]" 100.00 332 100.00 100.00 1.80e-34 PIR S74256 "homeotic protein six3-alpha - mouse" 100.00 284 100.00 100.00 1.81e-34 REF NP_001018421 "SIX homeobox 6b [Danio rerio]" 100.00 245 98.33 98.33 3.13e-34 REF NP_001079171 "SIX homeobox 3 [Xenopus laevis]" 100.00 291 100.00 100.00 1.50e-34 REF NP_001081933 "SIX homeobox 6 [Xenopus laevis]" 100.00 244 98.33 98.33 4.21e-34 REF NP_001093696 "homeobox protein SIX6 [Xenopus (Silurana) tropicalis]" 100.00 244 98.33 98.33 5.21e-34 REF NP_001101502 "homeobox protein SIX6 [Rattus norvegicus]" 100.00 246 98.33 98.33 4.41e-34 SP O42406 "RecName: Full=Homeobox protein SIX3; AltName: Full=CSIX3; AltName: Full=Sine oculis homeobox homolog 3" 100.00 314 100.00 100.00 2.65e-34 SP O93307 "RecName: Full=Homeobox protein SIX6; AltName: Full=Optic homeobox 2; AltName: Full=Sine oculis homeobox homolog 6; AltName: Ful" 100.00 246 98.33 98.33 3.20e-34 SP O95343 "RecName: Full=Homeobox protein SIX3; AltName: Full=Sine oculis homeobox homolog 3" 100.00 332 100.00 100.00 1.80e-34 SP O95475 "RecName: Full=Homeobox protein SIX6; AltName: Full=Homeodomain protein OPTX2; AltName: Full=Optic homeobox 2; AltName: Full=Sin" 100.00 246 98.33 98.33 4.45e-34 SP Q62233 "RecName: Full=Homeobox protein SIX3; AltName: Full=Sine oculis homeobox homolog 3" 100.00 333 100.00 100.00 1.91e-34 TPG DAA24767 "TPA: SIX homeobox 3-like [Bos taurus]" 100.00 328 100.00 100.00 2.10e-34 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 $SIX3_HD enterobacteria 469008 Bacteria . Escherichia coli BL21-DE3 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 $SIX3_HD 'recombinant technology' . Escherichia coli BL21-DE3 pET-28a 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 $SIX3_HD 0.9 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 700 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name NMR_spectrometer_expt _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 'ionic strength' 0.2 . M pH 7.5 . 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 TSP C 13 'methyl protons' ppm 0.000 external indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.000 external direct . . . 1.0000 TSP N 15 'methyl protons' ppm 0.000 external 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '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 SIX3_HD _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 ASP HA H 4.626 0.02 1 2 1 1 ASP HB2 H 2.722 0.02 . 3 1 1 ASP HB3 H 2.652 0.02 . 4 1 1 ASP C C 177.143 0.2 1 5 1 1 ASP CA C 55.507 0.2 1 6 1 1 ASP CB C 42.197 0.2 1 7 2 2 GLY H H 8.594 0.02 1 8 2 2 GLY HA2 H 3.933 0.02 . 9 2 2 GLY HA3 H 3.882 0.02 . 10 2 2 GLY C C 175.177 0.2 1 11 2 2 GLY CA C 46.227 0.2 1 12 2 2 GLY N N 107.429 0.2 1 13 3 3 GLU H H 8.33 0.02 1 14 3 3 GLU HA H 4.244 0.02 1 15 3 3 GLU HB2 H 2.223 0.02 . 16 3 3 GLU HB3 H 2.161 0.02 . 17 3 3 GLU HG2 H 2.636 0.02 . 18 3 3 GLU HG3 H 2.636 0.02 . 19 3 3 GLU C C 177.460 0.2 1 20 3 3 GLU CA C 57.577 0.2 1 21 3 3 GLU CB C 31.031 0.2 1 22 3 3 GLU CG C 37.204 0.2 1 23 3 3 GLU N N 118.195 0.2 1 24 4 4 GLN H H 8.564 0.02 1 25 4 4 GLN HA H 4.256 0.02 1 26 4 4 GLN HB2 H 2.309 0.02 . 27 4 4 GLN HB3 H 2.247 0.02 . 28 4 4 GLN HG2 H 1.444 0.02 . 29 4 4 GLN HG3 H 1.351 0.02 . 30 4 4 GLN HE21 H 7.751 0.02 . 31 4 4 GLN HE22 H 6.937 0.02 . 32 4 4 GLN C C 176.903 0.2 . 33 4 4 GLN CA C 56.878 0.2 1 34 4 4 GLN CB C 29.901 0.2 1 35 4 4 GLN CG C 34.659 0.2 1 36 4 4 GLN N N 119.085 0.2 1 37 4 4 GLN NE2 N 109.026 0.2 1 38 5 5 LYS H H 8.440 0.02 1 39 5 5 LYS HA H 4.291 0.02 1 40 5 5 LYS HB2 H 1.908 0.02 . 41 5 5 LYS HB3 H 1.803 0.02 . 42 5 5 LYS HG2 H 1.444 0.02 . 43 5 5 LYS HG3 H 1.351 0.02 . 44 5 5 LYS HD2 H 1.701 0.02 . 45 5 5 LYS HD3 H 1.620 0.02 . 46 5 5 LYS HE2 H 2.994 0.02 . 47 5 5 LYS HE3 H 2.912 0.02 . 48 5 5 LYS C C 177.581 0.2 1 49 5 5 LYS CA C 57.143 0.2 . 50 5 5 LYS CB C 33.802 0.2 1 51 5 5 LYS CG C 25.656 0.2 1 52 5 5 LYS CD C 29.939 0.2 1 53 5 5 LYS CE C 42.945 0.2 1 54 5 5 LYS N N 119.852 0.2 1 55 6 6 THR H H 8.138 0.02 1 56 6 6 THR HA H 4.183 0.02 1 57 6 6 THR HB H 4.104 0.02 1 58 6 6 THR HG2 H 1.101 0.02 1 59 6 6 THR CA C 62.871 0.2 1 60 6 6 THR CB C 70.425 0.2 1 61 6 6 THR CG2 C 22.274 0.2 1 62 6 6 THR N N 111.993 0.2 1 63 8 8 CYS HA H 4.517 0.02 1 64 8 8 CYS HB2 H 2.909 0.02 . 65 8 8 CYS HB3 H 2.909 0.02 . 66 8 8 CYS C C 175.515 0.2 1 67 8 8 CYS CA C 56.723 0.2 1 68 9 9 PHE H H 8.382 0.02 1 69 9 9 PHE HA H 4.323 0.02 1 70 9 9 PHE HB2 H 3.189 0.02 . 71 9 9 PHE HB3 H 2.928 0.02 . 72 9 9 PHE HD1 H 7.278 0.02 . 73 9 9 PHE HD2 H 7.278 0.02 . 74 9 9 PHE HE1 H 7.366 0.02 . 75 9 9 PHE HE2 H 7.366 0.02 . 76 9 9 PHE C C 176.924 0.2 1 77 9 9 PHE CA C 57.694 0.2 1 78 9 9 PHE CB C 40.361 0.2 1 79 9 9 PHE CD1 C 132.093 0.2 . 80 9 9 PHE CD2 C 132.093 0.2 . 81 9 9 PHE CE1 C 132.130 0.2 . 82 9 9 PHE CE2 C 132.130 0.2 . 83 9 9 PHE N N 119.402 0.2 1 84 10 10 LYS H H 8.558 0.02 1 85 10 10 LYS HA H 4.279 0.02 1 86 10 10 LYS HB2 H 1.939 0.02 . 87 10 10 LYS HB3 H 1.849 0.02 . 88 10 10 LYS HG2 H 1.543 0.02 . 89 10 10 LYS HG3 H 1.543 0.02 . 90 10 10 LYS HD2 H 1.729 0.02 . 91 10 10 LYS HD3 H 1.631 0.02 . 92 10 10 LYS HE2 H 3.033 0.02 . 93 10 10 LYS HE3 H 2.940 0.02 . 94 10 10 LYS C C 178.235 0.2 1 95 10 10 LYS CA C 57.527 0.2 1 96 10 10 LYS CB C 33.794 0.2 1 97 10 10 LYS CG C 26.170 0.2 1 98 10 10 LYS CD C 30.001 0.2 1 99 10 10 LYS CE C 42.960 0.2 1 100 10 10 LYS N N 119.073 0.2 1 101 11 11 GLU H H 8.845 0.02 1 102 11 11 GLU HA H 4.016 0.02 1 103 11 11 GLU HB2 H 2.215 0.02 . 104 11 11 GLU HB3 H 2.091 0.02 . 105 11 11 GLU HG2 H 2.410 0.02 . 106 11 11 GLU HG3 H 2.328 0.02 . 107 11 11 GLU C C 179.137 0.2 1 108 11 11 GLU CA C 60.370 0.2 1 109 11 11 GLU CB C 30.196 0.2 1 110 11 11 GLU CG C 37.031 0.2 1 111 11 11 GLU N N 120.199 0.2 1 112 12 12 ARG H H 8.726 0.02 1 113 12 12 ARG HA H 4.092 0.02 1 114 12 12 ARG HB2 H 1.912 0.02 . 115 12 12 ARG HB3 H 1.838 0.02 . 116 12 12 ARG HG2 H 1.76 0.02 . 117 12 12 ARG HG3 H 1.643 0.02 . 118 12 12 ARG HD2 H 3.197 0.02 . 119 12 12 ARG HD3 H 3.142 0.02 . 120 12 12 ARG C C 178.805 0.2 1 121 12 12 ARG CA C 58.817 0.2 1 122 12 12 ARG CB C 30.623 0.2 1 123 12 12 ARG CG C 28.054 0.2 1 124 12 12 ARG CD C 44.160 0.2 1 125 12 12 ARG N N 116.864 0.2 1 126 13 13 THR H H 7.422 0.02 1 127 13 13 THR HA H 3.753 0.02 1 128 13 13 THR HB H 4.201 0.02 1 129 13 13 THR HG2 H 0.954 0.02 1 130 13 13 THR C C 175.655 0.2 1 131 13 13 THR CA C 66.460 0.2 1 132 13 13 THR CB C 69.307 0.2 1 133 13 13 THR CG2 C 23.428 0.2 1 134 13 13 THR N N 113.239 0.2 1 135 14 14 ARG H H 8.118 0.02 1 136 14 14 ARG HA H 3.637 0.02 1 137 14 14 ARG HB2 H 1.904 0.02 . 138 14 14 ARG HB3 H 1.826 0.02 . 139 14 14 ARG HG2 H 1.733 0.02 . 140 14 14 ARG HG3 H 1.62 0.02 . 141 14 14 ARG HD2 H 3.302 0.02 . 142 14 14 ARG HD3 H 3.236 0.02 . 143 14 14 ARG C C 178.679 0.2 1 144 14 14 ARG CA C 60.527 0.2 1 145 14 14 ARG CB C 30.947 0.2 1 146 14 14 ARG CG C 29.191 0.2 1 147 14 14 ARG CD C 44.518 0.02 1 148 14 14 ARG N N 117.431 0.2 1 149 15 15 SER H H 8.381 0.02 1 150 15 15 SER HA H 4.084 0.02 1 151 15 15 SER HB2 H 3.991 0.02 . 152 15 15 SER HB3 H 3.921 0.02 . 153 15 15 SER C C 177.008 0.2 1 154 15 15 SER CA C 62.236 0.2 1 155 15 15 SER CB C 63.371 0.2 1 156 15 15 SER N N 111.515 0.2 1 157 16 16 LEU H H 7.731 0.02 1 158 16 16 LEU HA H 4.088 0.02 1 159 16 16 LEU HB2 H 1.666 0.02 . 160 16 16 LEU HB3 H 1.6 0.02 . 161 16 16 LEU HG H 1.285 0.02 1 162 16 16 LEU HD1 H 0.865 0.02 . 163 16 16 LEU HD2 H 0.772 0.02 . 164 16 16 LEU C C 179.800 0.2 1 165 16 16 LEU CA C 58.814 0.2 1 166 16 16 LEU CB C 43.227 0.2 1 167 16 16 LEU CG C 28.226 0.2 1 168 16 16 LEU CD1 C 26.030 0.2 . 169 16 16 LEU CD2 C 25.126 0.2 . 170 16 16 LEU N N 120.852 0.2 1 171 17 17 LEU H H 7.646 0.02 1 172 17 17 LEU HA H 3.648 0.02 1 173 17 17 LEU HB2 H 1.764 0.02 . 174 17 17 LEU HB3 H 1.764 0.02 . 175 17 17 LEU HG H 1.378 0.02 1 176 17 17 LEU HD1 H -0.271 0.02 . 177 17 17 LEU HD2 H -0.498 0.02 . 178 17 17 LEU C C 177.517 0.2 1 179 17 17 LEU CA C 59.0369 0.2 1 180 17 17 LEU CB C 39.123 0.2 1 181 17 17 LEU CG C 26.694 0.2 1 182 17 17 LEU CD1 C 25.111 0.2 . 183 17 17 LEU CD2 C 23.771 0.2 . 184 17 17 LEU N N 115.288 0.2 1 185 18 18 ARG H H 7.918 0.02 1 186 18 18 ARG HA H 3.933 0.02 1 187 18 18 ARG HB2 H 1.73 0.02 . 188 18 18 ARG HB3 H 1.652 0.02 . 189 18 18 ARG HG2 H 1.955 0.02 . 190 18 18 ARG HG3 H 1.826 0.02 . 191 18 18 ARG HD2 H 3.286 0.02 . 192 18 18 ARG HD3 H 3.22 0.02 . 193 18 18 ARG C C 178.884 0.2 1 194 18 18 ARG CA C 60.846 0.2 1 195 18 18 ARG CB C 31.221 0.2 1 196 18 18 ARG CG C 29.207 0.2 1 197 18 18 ARG CD C 44.580 0.2 1 198 18 18 ARG N N 114.951 0.2 1 199 19 19 GLU H H 8.139 0.02 1 200 19 19 GLU HA H 4.018 0.02 1 201 19 19 GLU HB2 H 2.227 0.02 . 202 19 19 GLU HB3 H 2.122 0.02 . 203 19 19 GLU HG2 H 2.379 0.02 . 204 19 19 GLU HG3 H 2.305 0.02 . 205 19 19 GLU C C 180.547 0.2 1 206 19 19 GLU CA C 60.197 0.2 1 207 19 19 GLU CB C 30.458 0.2 1 208 19 19 GLU CG C 37.135 0.2 1 209 19 19 GLU N N 115.684 0.2 1 210 20 20 TRP H H 8.232 0.02 1 211 20 20 TRP HA H 4.295 0.02 1 212 20 20 TRP HB2 H 3.532 0.02 . 213 20 20 TRP HB3 H 3.473 0.02 . 214 20 20 TRP HD1 H 7.359 0.02 1 215 20 20 TRP HE1 H 10.392 0.02 1 216 20 20 TRP HE3 H 7.733 0.02 1 217 20 20 TRP HZ2 H 7.554 0.02 1 218 20 20 TRP HZ3 H 7.306 0.02 1 219 20 20 TRP HH2 H 7.197 0.02 1 220 20 20 TRP C C 178.870 0.2 1 221 20 20 TRP CA C 61.779 0.2 1 222 20 20 TRP CB C 29.458 0.2 1 223 20 20 TRP CD1 C 130.378 0.2 1 224 20 20 TRP CE3 C 121.355 0.2 1 225 20 20 TRP CZ2 C 115.221 0.2 1 226 20 20 TRP CH2 C 122.743 0.2 1 227 20 20 TRP N N 117.254 0.2 1 228 20 20 TRP NE1 N 127.018 0.2 1 229 21 21 TYR H H 9.045 0.02 1 230 21 21 TYR HA H 4.151 0.02 1 231 21 21 TYR HB2 H 3.193 0.02 . 232 21 21 TYR HB3 H 3.142 0.02 . 233 21 21 TYR HD1 H 7.068 0.02 . 234 21 21 TYR HD2 H 7.068 0.02 . 235 21 21 TYR HE1 H 6.863 0.02 . 236 21 21 TYR HE2 H 6.863 0.02 . 237 21 21 TYR C C 176.903 0.2 1 238 21 21 TYR CA C 63.008 0.2 1 239 21 21 TYR CB C 39.292 0.2 1 240 21 21 TYR CD1 C 133.786 0.2 . 241 21 21 TYR CD2 C 133.786 0.2 . 242 21 21 TYR CE1 C 118.669 0.2 . 243 21 21 TYR CE2 C 118.669 0.2 . 244 21 21 TYR N N 120.114 0.2 1 245 22 22 LEU H H 7.765 0.02 1 246 22 22 LEU HA H 3.929 0.02 1 247 22 22 LEU HB2 H 1.877 0.02 . 248 22 22 LEU HB3 H 1.779 0.02 . 249 22 22 LEU HG H 1.538 0.02 1 250 22 22 LEU HD1 H 0.986 0.02 . 251 22 22 LEU HD2 H 0.923 0.02 . 252 22 22 LEU C C 179.285 0.2 1 253 22 22 LEU CA C 57.641 0.2 1 254 22 22 LEU CB C 43.004 0.2 1 255 22 22 LEU CG C 27.821 0.2 1 256 22 22 LEU CD1 C 26.154 0.2 . 257 22 22 LEU CD2 C 23.849 0.2 . 258 22 22 LEU N N 112.090 0.2 1 259 23 23 GLN H H 7.31 0.02 1 260 23 23 GLN HA H 4.143 0.02 1 261 23 23 GLN HB2 H 2.18 0.02 . 262 23 23 GLN HB3 H 2.106 0.02 . 263 23 23 GLN HG2 H 2.441 0.02 . 264 23 23 GLN HG3 H 2.441 0.02 . 265 23 23 GLN HE21 H 7.600 0.02 . 266 23 23 GLN HE22 H 6.914 0.02 . 267 23 23 GLN C C 177.206 0.2 1 268 23 23 GLN CA C 57.631 0.2 1 269 23 23 GLN CB C 30.380 0.2 1 270 23 23 GLN CG C 34.347 0.2 1 271 23 23 GLN N N 113.235 0.2 1 272 23 23 GLN NE2 N 109.859 0.2 1 273 24 24 ASP H H 7.924 0.02 1 274 24 24 ASP HA H 3.92 0.02 1 275 24 24 ASP HB2 H 2.586 0.02 . 276 24 24 ASP HB3 H 2.482 0.02 . 277 24 24 ASP CA C 52.808 0.2 1 278 24 24 ASP CB C 42.208 0.2 1 279 24 24 ASP N N 114.971 0.2 1 280 25 25 PRO HA H 4.38 0.02 1 281 25 25 PRO HB2 H 2.141 0.02 . 282 25 25 PRO HB3 H 2.141 0.02 . 283 25 25 PRO HG2 H 1.643 0.02 . 284 25 25 PRO HG3 H 1.437 0.02 . 285 25 25 PRO HD2 H 3.785 0.02 . 286 25 25 PRO HD3 H 3.38 0.02 . 287 25 25 PRO C C 175.416 0.2 1 288 25 25 PRO CA C 64.265 0.2 1 289 25 25 PRO CB C 33.109 0.2 1 290 25 25 PRO CG C 27.213 0.2 1 291 25 25 PRO CD C 50.998 0.2 1 292 26 26 TYR H H 8.105 0.02 1 293 26 26 TYR HA H 4.816 0.02 1 294 26 26 TYR HB2 H 2.977 0.02 . 295 26 26 TYR HB3 H 2.977 0.02 . 296 26 26 TYR HD1 H 7.148 0.02 . 297 26 26 TYR HD2 H 7.148 0.02 . 298 26 26 TYR HE1 H 6.895 0.02 . 299 26 26 TYR HE2 H 6.895 0.02 . 300 26 26 TYR CA C 56.173 0.2 1 301 26 26 TYR CB C 39.653 0.2 1 302 26 26 TYR CD1 C 133.279 0.2 . 303 26 26 TYR CD2 C 133.279 0.2 . 304 26 26 TYR CE1 C 119.738 0.2 . 305 26 26 TYR CE2 C 119.738 0.2 . 306 26 26 TYR N N 114.499 0.2 1 307 27 27 PRO HA H 4.412 0.02 1 308 27 27 PRO HB2 H 2.356 0.02 . 309 27 27 PRO HB3 H 2.293 0.02 . 310 27 27 PRO HG2 H 1.787 0.02 . 311 27 27 PRO HG3 H 1.437 0.02 . 312 27 27 PRO HD2 H 3.189 0.02 . 313 27 27 PRO HD3 H 3.189 0.02 . 314 27 27 PRO C C 176.911 0.2 1 315 27 27 PRO CA C 63.305 0.2 1 316 27 27 PRO CB C 31.625 0.2 1 317 27 27 PRO CG C 26.738 0.2 1 318 27 27 PRO CD C 51.916 0.2 1 319 28 28 ASN H H 8.431 0.02 1 320 28 28 ASN HA H 4.685 0.02 1 321 28 28 ASN HB2 H 2.93 0.02 . 322 28 28 ASN HB3 H 2.93 0.02 . 323 28 28 ASN HD21 H 7.726 0.02 . 324 28 28 ASN HD22 H 6.982 0.02 . 325 28 28 ASN CA C 52.501 0.2 1 326 28 28 ASN CB C 37.128 0.2 1 327 28 28 ASN N N 119.365 0.2 1 328 28 28 ASN ND2 N 109.706 0.2 1 329 29 29 PRO HA H 4.026 0.02 1 330 29 29 PRO HB2 H 2.414 0.02 . 331 29 29 PRO HB3 H 2.247 0.02 . 332 29 29 PRO HG2 H 2.071 0.02 . 333 29 29 PRO HG3 H 1.931 0.02 . 334 29 29 PRO HD2 H 3.898 0.02 . 335 29 29 PRO HD3 H 3.594 0.02 . 336 29 29 PRO C C 179.946 0.2 1 337 29 29 PRO CA C 67.695 0.2 1 338 29 29 PRO CB C 32.930 0.2 1 339 29 29 PRO CG C 29.363 0.2 1 340 29 29 PRO CD C 51.363 0.2 1 341 30 30 SER H H 8.179 0.02 1 342 30 30 SER HA H 4.196 0.02 1 343 30 30 SER HB2 H 3.912 0.02 . 344 30 30 SER HB3 H 3.912 0.02 . 345 30 30 SER CA C 62.321 0.2 1 346 30 30 SER CB C 63.799 0.2 1 347 30 30 SER N N 110.979 0.2 1 348 31 31 LYS HA H 4.131 0.02 1 349 31 31 LYS HB2 H 1.931 0.02 . 350 31 31 LYS HB3 H 1.826 0.02 . 351 31 31 LYS HG2 H 1.312 0.02 . 352 31 31 LYS HG3 H 1.098 0.02 . 353 31 31 LYS HD2 H 1.74 0.02 . 354 31 31 LYS HD3 H 1.651 0.02 . 355 31 31 LYS HE2 H 2.313 0.02 . 356 31 31 LYS HE3 H 2.313 0.02 . 357 31 31 LYS C C 179.595 0.2 1 358 31 31 LYS CA C 58.160 0.2 1 359 31 31 LYS CB C 31.542 0.2 1 360 31 31 LYS CG C 24.690 0.2 1 361 31 31 LYS CD C 28.257 0.2 1 362 31 31 LYS CE C 42.462 0.2 1 363 32 32 LYS H H 8.578 0.02 1 364 32 32 LYS HA H 3.629 0.02 1 365 32 32 LYS HB2 H 1.861 0.02 . 366 32 32 LYS HB3 H 1.768 0.02 . 367 32 32 LYS HG2 H 1.538 0.02 . 368 32 32 LYS HG3 H 1.456 0.02 . 369 32 32 LYS HD2 H 1.694 0.02 . 370 32 32 LYS HD3 H 1.631 0.02 . 371 32 32 LYS HE2 H 2.788 0.02 . 372 32 32 LYS HE3 H 2.725 0.02 . 373 32 32 LYS C C 179.624 0.2 1 374 32 32 LYS CA C 62.017 0.2 1 375 32 32 LYS CB C 33.103 0.2 1 376 32 32 LYS CG C 27.821 0.2 1 377 32 32 LYS CD C 30.484 0.2 1 378 32 32 LYS CE C 42.228 0.2 1 379 32 32 LYS N N 115.658 0.2 1 380 33 33 ARG H H 7.82 0.02 1 381 33 33 ARG HA H 3.901 0.02 1 382 33 33 ARG HB2 H 1.954 0.02 . 383 33 33 ARG HB3 H 1.877 0.02 . 384 33 33 ARG HG2 H 1.561 0.02 . 385 33 33 ARG HG3 H 1.479 0.02 . 386 33 33 ARG HD2 H 3.243 0.02 . 387 33 33 ARG HD3 H 3.169 0.02 . 388 33 33 ARG C C 179.243 0.2 1 389 33 33 ARG CA C 60.825 0.2 1 390 33 33 ARG CB C 30.777 0.2 1 391 33 33 ARG CG C 29.207 0.2 1 392 33 33 ARG CD C 44.253 0.2 1 393 33 33 ARG N N 115.515 0.2 1 394 34 34 GLU H H 8.022 0.02 1 395 34 34 GLU HA H 3.921 0.02 1 396 34 34 GLU HB2 H 2.173 0.02 . 397 34 34 GLU HB3 H 2.091 0.02 . 398 34 34 GLU HG2 H 2.449 0.02 . 399 34 34 GLU HG3 H 2.387 0.02 . 400 34 34 GLU C C 180.575 0.2 1 401 34 34 GLU CA C 60.309 0.2 1 402 34 34 GLU CB C 30.797 0.2 1 403 34 34 GLU CG C 36.948 0.2 1 404 34 34 GLU N N 119.739 0.2 1 405 35 35 LEU H H 8.515 0.02 1 406 35 35 LEU HA H 3.738 0.02 1 407 35 35 LEU HB2 H 1.588 0.02 . 408 35 35 LEU HB3 H 1.491 0.02 . 409 35 35 LEU HG H 1.409 0.02 1 410 35 35 LEU HD1 H 1.111 0.02 . 411 35 35 LEU HD2 H 0.402 0.02 . 412 35 35 LEU C C 177.650 0.2 1 413 35 35 LEU CA C 57.785 0.2 1 414 35 35 LEU CB C 42.687 0.2 1 415 35 35 LEU CG C 27.416 0.2 1 416 35 35 LEU CD1 C 25.298 0.2 . 417 35 35 LEU CD2 C 23.787 0.2 . 418 35 35 LEU N N 118.141 0.2 1 419 36 36 ALA H H 8.388 0.02 1 420 36 36 ALA HA H 3.578 0.02 1 421 36 36 ALA HB H 1.394 0.02 1 422 36 36 ALA C C 178.638 0.2 1 423 36 36 ALA CA C 56.283 0.2 1 424 36 36 ALA CB C 18.667 0.2 1 425 36 36 ALA N N 122.566 0.2 1 426 37 37 GLN H H 8.00 0.02 1 427 37 37 GLN HA H 3.96 0.02 1 428 37 37 GLN HB2 H 2.231 0.02 . 429 37 37 GLN HB3 H 2.157 0.02 . 430 37 37 GLN HG2 H 2.488 0.02 . 431 37 37 GLN HG3 H 2.418 0.02 . 432 37 37 GLN HE21 H 7.163 0.02 . 433 37 37 GLN HE22 H 6.634 0.02 . 434 37 37 GLN C C 179.491 0.2 1 435 37 37 GLN CA C 59.291 0.2 1 436 37 37 GLN CB C 28.936 0.2 1 437 37 37 GLN CG C 34.814 0.2 1 438 37 37 GLN N N 114.979 0.2 1 439 37 37 GLN NE2 N 109.516 0.2 1 440 38 38 ALA H H 7.823 0.02 1 441 38 38 ALA HA H 4.173 0.02 1 442 38 38 ALA HB H 1.435 0.02 1 443 38 38 ALA C C 179.610 0.2 1 444 38 38 ALA CA C 54.972 0.2 1 445 38 38 ALA CB C 20.093 0.2 1 446 38 38 ALA N N 116.248 0.2 1 447 39 39 THR H H 7.624 0.02 1 448 39 39 THR HA H 4.139 0.02 1 449 39 39 THR HG2 H 1.137 0.02 1 450 39 39 THR C C 176.685 0.2 1 451 39 39 THR CA C 62.605 0.2 1 452 39 39 THR CB C 72.594 0.2 1 453 39 39 THR CG2 C 23.428 0.2 1 454 39 39 THR N N 101.189 0.2 1 455 40 40 GLY H H 8.197 0.02 1 456 40 40 GLY HA2 H 4.151 0.02 . 457 40 40 GLY HA3 H 3.781 0.02 . 458 40 40 GLY C C 174.859 0.2 1 459 40 40 GLY CA C 46.663 0.2 1 460 40 40 GLY N N 109.098 0.2 1 461 41 41 LEU H H 7.609 0.02 1 462 41 41 LEU HA H 4.56 0.02 1 463 41 41 LEU HB2 H 1.604 0.02 . 464 41 41 LEU HB3 H 1.495 0.02 . 465 41 41 LEU HG H 1.417 0.02 1 466 41 41 LEU HD1 H 0.525 0.02 . 467 41 41 LEU HD2 H 0.440 0.02 . 468 41 41 LEU C C 177.196 0.2 1 469 41 41 LEU CA C 54.539 0.2 1 470 41 41 LEU CB C 45.192 0.2 1 471 41 41 LEU CG C 28.148 0.2 1 472 41 41 LEU CD1 C 26.279 0.2 . 473 41 41 LEU CD2 C 23.335 0.2 . 474 41 41 LEU N N 119.19 0.2 1 475 42 42 THR H H 8.770 0.02 1 476 42 42 THR HA H 4.799 0.02 1 477 42 42 THR HB H 4.751 0.02 1 478 42 42 THR HG2 H 1.207 0.02 1 479 42 42 THR CA C 60.374 0.2 1 480 42 42 THR CB C 69.449 0.2 1 481 42 42 THR CG2 C 22.533 0.2 1 482 42 42 THR N N 106.818 0.2 1 483 43 43 PRO HA H 3.926 0.02 1 484 43 43 PRO HB2 H 2.291 0.02 . 485 43 43 PRO HB3 H 2.197 0.02 . 486 43 43 PRO HG2 H 2.112 0.02 . 487 43 43 PRO HG3 H 1.769 0.02 . 488 43 43 PRO HD2 H 3.984 0.02 . 489 43 43 PRO HD3 H 3.835 0.02 . 490 43 43 PRO C C 178.760 0.2 1 491 43 43 PRO CA C 67.036 0.2 1 492 43 43 PRO CB C 32.351 0.2 1 493 43 43 PRO CG C 29.328 0.2 1 494 43 43 PRO CD C 50.733 0.2 1 495 44 44 THR H H 7.977 0.02 1 496 44 44 THR HA H 4.021 0.02 1 497 44 44 THR HB H 3.997 0.02 1 498 44 44 THR HG2 H 1.28 0.02 1 499 44 44 THR C C 176.981 0.2 1 500 44 44 THR CA C 67.045 0.2 1 501 44 44 THR CB C 69.401 0.2 1 502 44 44 THR CG2 C 22.385 0.2 1 503 44 44 THR N N 106.818 0.2 1 504 45 45 GLN H H 8.110 0.02 1 505 45 45 GLN HA H 4.162 0.02 1 506 45 45 GLN HB2 H 2.141 0.02 . 507 45 45 GLN HB3 H 2.036 0.02 . 508 45 45 GLN HG2 H 2.601 0.02 . 509 45 45 GLN HG3 H 2.546 0.02 . 510 45 45 GLN HE21 H 7.544 0.02 . 511 45 45 GLN HE22 H 6.982 0.02 . 512 45 45 GLN C C 175.515 0.2 1 513 45 45 GLN CA C 60.237 0.2 1 514 45 45 GLN CB C 30.672 0.2 1 515 45 45 GLN CG C 35.920 0.2 1 516 45 45 GLN N N 120.359 0.02 1 517 45 45 GLN NE2 N 109.516 0.02 1 518 46 46 VAL H H 8.381 0.02 1 519 46 46 VAL HA H 3.606 0.02 1 520 46 46 VAL HB H 2.204 0.02 1 521 46 46 VAL HG1 H 0.932 0.02 . 522 46 46 VAL HG2 H 0.869 0.02 . 523 46 46 VAL C C 179.018 0.2 1 524 46 46 VAL CA C 68.215 0.2 1 525 46 46 VAL CB C 32.925 0.2 1 526 46 46 VAL CG1 C 23.678 0.2 . 527 46 46 VAL CG2 C 23.351 0.2 . 528 46 46 VAL N N 117.554 0.2 1 529 47 47 GLY H H 8.771 0.02 1 530 47 47 GLY HA2 H 4.370 0.02 . 531 47 47 GLY HA3 H 3.883 0.02 . 532 47 47 GLY C C 177.418 0.2 1 533 47 47 GLY CA C 48.806 0.2 1 534 47 47 GLY N N 103.774 0.2 1 535 48 48 ASN H H 8.829 0.02 1 536 48 48 ASN HA H 4.563 0.02 1 537 48 48 ASN HB2 H 2.959 0.02 . 538 48 48 ASN HB3 H 2.897 0.02 . 539 48 48 ASN HD21 H 7.589 0.02 . 540 48 48 ASN HD22 H 6.933 0.02 . 541 48 48 ASN C C 177.827 0.2 1 542 48 48 ASN CA C 56.615 0.2 1 543 48 48 ASN CB C 38.624 0.2 1 544 48 48 ASN N N 118.657 0.2 1 545 48 48 ASN ND2 N 110.675 0.2 1 546 49 49 TRP H H 8.452 0.02 1 547 49 49 TRP HA H 3.683 0.02 1 548 49 49 TRP HB2 H 3.349 0.02 . 549 49 49 TRP HB3 H 3.267 0.02 . 550 49 49 TRP HD1 H 7.209 0.02 1 551 49 49 TRP HE1 H 10.172 0.02 1 552 49 49 TRP HE3 H 7.577 0.02 1 553 49 49 TRP HZ2 H 7.318 0.02 1 554 49 49 TRP HZ3 H 7.284 0.02 1 555 49 49 TRP HH2 H 7.197 0.02 1 556 49 49 TRP C C 180.441 0.2 1 557 49 49 TRP CA C 63.447 0.2 1 558 49 49 TRP CB C 29.908 0.2 1 559 49 49 TRP CD1 C 127.892 0.2 1 560 49 49 TRP CE3 C 120.382 0.2 1 561 49 49 TRP CZ2 C 114.723 0.2 1 562 49 49 TRP CH2 C 122.743 0.2 1 563 49 49 TRP N N 120.987 0.2 1 564 49 49 TRP NE1 N 127.053 0.2 1 565 50 50 PHE H H 8.751 0.02 1 566 50 50 PHE HA H 3.909 0.02 1 567 50 50 PHE HB2 H 3.496 0.02 . 568 50 50 PHE HB3 H 3.208 0.02 . 569 50 50 PHE HD1 H 7.567 0.02 . 570 50 50 PHE HD2 H 7.567 0.02 . 571 50 50 PHE HE1 H 7.412 0.02 . 572 50 50 PHE HE2 H 7.412 0.02 . 573 50 50 PHE C C 178.087 0.2 1 574 50 50 PHE CA C 63.845 0.2 1 575 50 50 PHE CB C 40.252 0.2 1 576 50 50 PHE CD1 C 130.717 0.2 . 577 50 50 PHE CD2 C 130.717 0.2 . 578 50 50 PHE CE1 C 132.168 0.2 . 579 50 50 PHE CE2 C 132.168 0.2 . 580 50 50 PHE N N 116.855 0.2 1 581 51 51 LYS H H 8.492 0.02 1 582 51 51 LYS HA H 3.905 0.02 1 583 51 51 LYS HB2 H 2.017 0.02 . 584 51 51 LYS HB3 H 1.931 0.02 . 585 51 51 LYS HG2 H 1.448 0.02 . 586 51 51 LYS HG3 H 1.374 0.02 . 587 51 51 LYS HD2 H 1.729 0.02 . 588 51 51 LYS HD3 H 1.651 0.02 . 589 51 51 LYS HE2 H 3.014 0.02 . 590 51 51 LYS HE3 H 2.936 0.02 . 591 51 51 LYS C C 179.750 0.2 1 592 51 51 LYS CA C 60.856 0.2 1 593 51 51 LYS CB C 33.517 0.2 1 594 51 51 LYS CG C 25.562 0.2 1 595 51 51 LYS CD C 30.484 0.2 1 596 51 51 LYS CE C 42.883 0.2 1 597 51 51 LYS N N 117.249 0.2 1 598 52 52 ASN H H 8.185 0.02 1 599 52 52 ASN HA H 4.267 0.02 1 600 52 52 ASN HB2 H 2.667 0.02 . 601 52 52 ASN HB3 H 2.491 0.02 . 602 52 52 ASN HD21 H 7.856 0.02 . 603 52 52 ASN HD22 H 7.107 0.02 . 604 52 52 ASN C C 177.798 0.2 1 605 52 52 ASN CA C 56.704 0.2 1 606 52 52 ASN CB C 39.141 0.2 1 607 52 52 ASN N N 114.904 0.2 1 608 52 52 ASN ND2 N 109.68 0.2 1 609 53 53 ARG H H 7.856 0.02 1 610 53 53 ARG HA H 3.430 0.02 1 611 53 53 ARG HB2 H 2.165 0.02 . 612 53 53 ARG HB3 H 1.896 0.02 . 613 53 53 ARG HG2 H 1.800 0.02 . 614 53 53 ARG HG3 H 1.647 0.02 . 615 53 53 ARG HD2 H 2.905 0.02 . 616 53 53 ARG HD3 H 2.905 0.02 . 617 53 53 ARG C C 178.792 0.2 1 618 53 53 ARG CA C 58.801 0.2 1 619 53 53 ARG CB C 29.616 0.2 1 620 53 53 ARG CG C 26.061 0.2 1 621 53 53 ARG CD C 44.689 0.2 1 622 53 53 ARG N N 120.068 0.2 1 623 54 54 ARG H H 8.441 0.02 1 624 54 54 ARG HA H 4.248 0.02 1 625 54 54 ARG HB2 H 2.200 0.02 . 626 54 54 ARG HB3 H 2.122 0.02 . 627 54 54 ARG HG2 H 1.682 0.02 . 628 54 54 ARG HG3 H 1.608 0.02 . 629 54 54 ARG HD2 H 2.733 0.02 . 630 54 54 ARG HD3 H 2.663 0.02 . 631 54 54 ARG C C 180.596 0.2 1 632 54 54 ARG CA C 60.781 0.2 1 633 54 54 ARG CB C 32.452 0.2 1 634 54 54 ARG CG C 29.799 0.2 1 635 54 54 ARG CD C 44.689 0.2 1 636 54 54 ARG N N 115.529 0.2 1 637 55 55 GLN H H 7.785 0.02 1 638 55 55 GLN HA H 4.105 0.02 1 639 55 55 GLN HB2 H 2.223 0.02 . 640 55 55 GLN HB3 H 2.114 0.02 . 641 55 55 GLN HG2 H 1.682 0.02 . 642 55 55 GLN HG3 H 1.608 0.02 . 643 55 55 GLN HE21 H 7.544 0.02 . 644 55 55 GLN HE22 H 6.982 0.02 . 645 55 55 GLN C C 179.144 0.2 1 646 55 55 GLN CA C 59.461 0.2 1 647 55 55 GLN CB C 28.895 0.2 1 648 55 55 GLN CG C 34.643 0.2 1 649 55 55 GLN N N 115.354 0.2 1 650 55 55 GLN NE2 N 109.398 0.2 1 651 56 56 ARG H H 7.934 0.02 1 652 56 56 ARG HA H 3.937 0.02 1 653 56 56 ARG HB2 H 1.791 0.02 . 654 56 56 ARG HB3 H 1.744 0.02 . 655 56 56 ARG HG2 H 1.655 0.02 . 656 56 56 ARG HG3 H 1.573 0.02 . 657 56 56 ARG HD2 H 3.014 0.02 . 658 56 56 ARG HD3 H 2.964 0.02 . 659 56 56 ARG C C 179.454 0.2 1 660 56 56 ARG CA C 59.298 0.2 1 661 56 56 ARG CB C 30.868 0.2 1 662 56 56 ARG CG C 27.805 0.2 1 663 56 56 ARG CD C 44.222 0.2 1 664 56 56 ARG N N 118.128 0.2 1 665 57 57 ASP H H 8.28 0.02 1 666 57 57 ASP HA H 4.517 0.02 1 667 57 57 ASP HB2 H 2.772 0.02 . 668 57 57 ASP HB3 H 2.694 0.02 . 669 57 57 ASP C C 178.701 0.2 1 670 57 57 ASP CA C 57.577 0.2 1 671 57 57 ASP CB C 41.137 0.2 1 672 57 57 ASP N N 118.203 0.2 1 673 58 58 ARG H H 8.087 0.02 1 674 58 58 ARG HA H 4.065 0.02 1 675 58 58 ARG HB2 H 1.830 0.02 . 676 58 58 ARG HB3 H 1.830 0.02 . 677 58 58 ARG HG2 H 1.760 0.02 . 678 58 58 ARG HG3 H 1.678 0.02 . 679 58 58 ARG HD2 H 3.232 0.02 . 680 58 58 ARG HD3 H 3.169 0.02 . 681 58 58 ARG C C 178.778 0.2 1 682 58 58 ARG CA C 59.407 0.2 1 683 58 58 ARG CB C 30.897 0.2 1 684 58 58 ARG CG C 28.397 0.2 1 685 58 58 ARG CD C 44.253 0.2 1 686 58 58 ARG N N 118.238 0.2 1 687 59 59 ALA H H 8.075 0.02 1 688 59 59 ALA HA H 4.162 0.02 1 689 59 59 ALA HB H 1.421 0.02 1 690 59 59 ALA C C 178.018 0.2 1 691 59 59 ALA CA C 54.821 0.2 1 692 59 59 ALA CB C 19.138 0.2 1 693 59 59 ALA N N 119.395 0.2 1 694 60 60 ALA H H 7.875 0.02 1 695 60 60 ALA HA H 4.159 0.02 1 696 60 60 ALA HB H 1.424 0.02 1 697 60 60 ALA CA C 54.526 0.2 1 698 60 60 ALA CB C 19.531 0.2 1 699 60 60 ALA N N 118.036 0.2 1 stop_ save_