data_16520 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of humar Par-3b PDZ2 (residues 451-549) ; _BMRB_accession_number 16520 _BMRB_flat_file_name bmr16520.str _Entry_type original _Submission_date 2009-09-24 _Accession_date 2009-09-24 _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 Volkman B. F. . 2 Tyler R. C. . 3 Peterson F. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 393 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2010-01-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Rapid, robotic, small-scale protein production for NMR screening and structure determination.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20073081 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jensen Davin R. . 2 Woytovich Christopher . . 3 Li Margie . . 4 Duvnjak Petar . . 5 Cassidy Michael S. . 6 Frederick Ronnie O. . 7 Bergeman Lai F. . 8 Peterson Francis C. . 9 Volkman Brian F. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 19 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 570 _Page_last 578 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hPar3 PDZ2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hPar3 PDZ2' $hPar-3_PDZ2 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_hPar-3_PDZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hPar-3_PDZ2 _Molecular_mass 13394.356 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MRGSHHHHHHHHGSENLYFQ GSYNTKKIGKRLNIQLKKGT EGLGFSITSRDVTIGGSAPI YVKNILPRGAAIQDGRLKAG DRLIEVNGVDLVGKSQEEVV SLLRSTKMEGTVSLLVFRQE D ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 HIS 12 HIS 13 GLY 14 SER 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 SER 23 TYR 24 ASN 25 THR 26 LYS 27 LYS 28 ILE 29 GLY 30 LYS 31 ARG 32 LEU 33 ASN 34 ILE 35 GLN 36 LEU 37 LYS 38 LYS 39 GLY 40 THR 41 GLU 42 GLY 43 LEU 44 GLY 45 PHE 46 SER 47 ILE 48 THR 49 SER 50 ARG 51 ASP 52 VAL 53 THR 54 ILE 55 GLY 56 GLY 57 SER 58 ALA 59 PRO 60 ILE 61 TYR 62 VAL 63 LYS 64 ASN 65 ILE 66 LEU 67 PRO 68 ARG 69 GLY 70 ALA 71 ALA 72 ILE 73 GLN 74 ASP 75 GLY 76 ARG 77 LEU 78 LYS 79 ALA 80 GLY 81 ASP 82 ARG 83 LEU 84 ILE 85 GLU 86 VAL 87 ASN 88 GLY 89 VAL 90 ASP 91 LEU 92 VAL 93 GLY 94 LYS 95 SER 96 GLN 97 GLU 98 GLU 99 VAL 100 VAL 101 SER 102 LEU 103 LEU 104 ARG 105 SER 106 THR 107 LYS 108 MET 109 GLU 110 GLY 111 THR 112 VAL 113 SER 114 LEU 115 LEU 116 VAL 117 PHE 118 ARG 119 GLN 120 GLU 121 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16515 mPar3_PDZ2 81.82 111 96.97 98.99 8.58e-61 PDB 2KOJ "Solution Structure Of Mouse Par-3 Pdz2 (Residues 450-558)" 81.82 111 96.97 98.99 8.58e-61 PDB 2KOM "Solution Structure Of Humar Par-3b Pdz2 (Residues 451-549)" 100.00 121 100.00 100.00 1.02e-80 GB EPQ12192 "Partitioning defective 3 like protein [Myotis brandtii]" 81.82 593 97.98 98.99 3.77e-57 REF XP_011836158 "PREDICTED: partitioning defective 3 homolog, partial [Mandrillus leucophaeus]" 81.82 434 98.99 98.99 1.13e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $hPar-3_PDZ2 Human 9606 Eukaryota Metazoa Homo Sapiens hPar-3b 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 $hPar-3_PDZ2 'recombinant technology' . Escherichia coli SG130099[pREP4] pQE30-8HT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM hPar3 PDZ2 (451-549) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hPar-3_PDZ2 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 'ionic strength' 53 . mM pH 6.5 . 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 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_ _Software_label $Cyana stop_ loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' 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 'hPar3 PDZ2' _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 23 23 TYR H H 8.164 0.02 1 2 23 23 TYR HD1 H 7.095 0.02 1 3 23 23 TYR HD2 H 7.095 0.02 1 4 23 23 TYR HE1 H 6.811 0.02 1 5 23 23 TYR HE2 H 6.811 0.02 1 6 23 23 TYR C C 175.928 0.100 1 7 23 23 TYR CD1 C 133.344 0.100 1 8 23 23 TYR CE1 C 118.584 0.100 1 9 23 23 TYR N N 123.035 0.100 1 10 26 26 LYS HA H 4.411 0.02 1 11 26 26 LYS HB2 H 1.832 0.02 2 12 26 26 LYS HE2 H 3.014 0.02 2 13 26 26 LYS CA C 56.343 0.100 1 14 26 26 LYS CB C 33.404 0.100 1 15 26 26 LYS CE C 42.413 0.100 1 16 27 27 LYS H H 8.288 0.02 1 17 27 27 LYS HA H 4.481 0.02 1 18 27 27 LYS HB2 H 1.773 0.02 2 19 27 27 LYS HE2 H 2.969 0.02 2 20 27 27 LYS C C 176.497 0.100 1 21 27 27 LYS CA C 56.266 0.100 1 22 27 27 LYS CB C 33.614 0.100 1 23 27 27 LYS CE C 42.377 0.100 1 24 27 27 LYS N N 122.557 0.100 1 25 28 28 ILE C C 176.247 0.100 1 26 29 29 GLY H H 8.327 0.02 1 27 29 29 GLY HA2 H 3.963 0.02 2 28 29 29 GLY HA3 H 4.107 0.02 2 29 29 29 GLY C C 177.000 0.100 1 30 29 29 GLY CA C 45.870 0.100 1 31 29 29 GLY N N 111.665 0.100 1 32 30 30 LYS H H 8.093 0.02 1 33 30 30 LYS HA H 4.645 0.02 1 34 30 30 LYS HB2 H 1.631 0.02 2 35 30 30 LYS HD2 H 1.627 0.02 2 36 30 30 LYS HE2 H 2.914 0.02 2 37 30 30 LYS HG2 H 1.318 0.02 2 38 30 30 LYS C C 174.243 0.100 1 39 30 30 LYS CA C 55.161 0.100 1 40 30 30 LYS CB C 36.391 0.100 1 41 30 30 LYS CD C 29.890 0.100 1 42 30 30 LYS CE C 42.406 0.100 1 43 30 30 LYS CG C 24.476 0.100 1 44 30 30 LYS N N 119.441 0.100 1 45 31 31 ARG H H 8.455 0.02 1 46 31 31 ARG HA H 5.474 0.02 1 47 31 31 ARG HB2 H 1.737 0.02 2 48 31 31 ARG HB3 H 1.801 0.02 2 49 31 31 ARG HD2 H 3.255 0.02 2 50 31 31 ARG HD3 H 3.174 0.02 2 51 31 31 ARG HG2 H 1.865 0.02 2 52 31 31 ARG HG3 H 1.558 0.02 2 53 31 31 ARG C C 176.213 0.100 1 54 31 31 ARG CA C 55.110 0.100 1 55 31 31 ARG CB C 32.560 0.100 1 56 31 31 ARG CD C 44.159 0.100 1 57 31 31 ARG CG C 28.595 0.100 1 58 31 31 ARG N N 121.423 0.100 1 59 32 32 LEU H H 8.985 0.02 1 60 32 32 LEU HA H 4.715 0.02 1 61 32 32 LEU HB2 H 1.412 0.02 2 62 32 32 LEU HD1 H 0.807 0.02 2 63 32 32 LEU HD2 H 0.717 0.02 2 64 32 32 LEU HG H 1.413 0.02 1 65 32 32 LEU C C 174.277 0.100 1 66 32 32 LEU CA C 54.857 0.100 1 67 32 32 LEU CB C 45.541 0.100 1 68 32 32 LEU CD1 C 25.471 0.100 1 69 32 32 LEU CD2 C 25.367 0.100 1 70 32 32 LEU CG C 25.367 0.100 1 71 32 32 LEU N N 122.945 0.100 1 72 33 33 ASN H H 8.602 0.02 1 73 33 33 ASN HA H 5.454 0.02 1 74 33 33 ASN HB2 H 2.586 0.02 2 75 33 33 ASN HB3 H 2.730 0.02 2 76 33 33 ASN HD21 H 7.322 0.02 2 77 33 33 ASN HD22 H 6.758 0.02 2 78 33 33 ASN C C 174.327 0.100 1 79 33 33 ASN CA C 52.725 0.100 1 80 33 33 ASN CB C 40.455 0.100 1 81 33 33 ASN N N 121.310 0.100 1 82 33 33 ASN ND2 N 111.514 0.100 1 83 34 34 ILE H H 9.035 0.02 1 84 34 34 ILE HA H 4.017 0.02 1 85 34 34 ILE HB H 1.503 0.02 1 86 34 34 ILE HD1 H 0.613 0.02 1 87 34 34 ILE HG12 H 0.754 0.02 2 88 34 34 ILE HG13 H 1.380 0.02 2 89 34 34 ILE HG2 H 0.783 0.02 1 90 34 34 ILE C C 173.502 0.100 1 91 34 34 ILE CA C 61.253 0.100 1 92 34 34 ILE CB C 42.721 0.100 1 93 34 34 ILE CD1 C 14.556 0.100 1 94 34 34 ILE CG1 C 28.293 0.100 1 95 34 34 ILE CG2 C 17.149 0.100 1 96 34 34 ILE N N 126.120 0.100 1 97 35 35 GLN H H 7.631 0.02 1 98 35 35 GLN HA H 5.377 0.02 1 99 35 35 GLN HB2 H 2.059 0.02 2 100 35 35 GLN HB3 H 1.851 0.02 2 101 35 35 GLN HE21 H 7.436 0.02 2 102 35 35 GLN HE22 H 6.853 0.02 2 103 35 35 GLN HG2 H 2.277 0.02 2 104 35 35 GLN C C 174.580 0.100 1 105 35 35 GLN CA C 54.873 0.100 1 106 35 35 GLN CB C 30.420 0.100 1 107 35 35 GLN CG C 34.305 0.100 1 108 35 35 GLN N N 126.269 0.100 1 109 35 35 GLN NE2 N 111.966 0.100 1 110 36 36 LEU H H 8.819 0.02 1 111 36 36 LEU HA H 4.833 0.02 1 112 36 36 LEU HB2 H 1.693 0.02 2 113 36 36 LEU HB3 H 1.269 0.02 2 114 36 36 LEU HD1 H 0.913 0.02 2 115 36 36 LEU HD2 H 0.929 0.02 2 116 36 36 LEU HG H 1.550 0.02 1 117 36 36 LEU C C 174.883 0.100 1 118 36 36 LEU CA C 52.812 0.100 1 119 36 36 LEU CB C 45.958 0.100 1 120 36 36 LEU CD1 C 23.425 0.100 1 121 36 36 LEU CD2 C 23.425 0.100 1 122 36 36 LEU CG C 27.277 0.100 1 123 36 36 LEU N N 121.902 0.100 1 124 37 37 LYS H H 8.852 0.02 1 125 37 37 LYS HA H 4.762 0.02 1 126 37 37 LYS HB2 H 1.762 0.02 2 127 37 37 LYS HB3 H 1.647 0.02 2 128 37 37 LYS HE2 H 2.960 0.02 2 129 37 37 LYS HG2 H 1.152 0.02 2 130 37 37 LYS HG3 H 1.274 0.02 2 131 37 37 LYS C C 175.809 0.100 1 132 37 37 LYS CA C 55.187 0.100 1 133 37 37 LYS CB C 33.291 0.100 1 134 37 37 LYS CE C 42.180 0.100 1 135 37 37 LYS CG C 24.906 0.100 1 136 37 37 LYS N N 123.617 0.100 1 137 38 38 LYS H H 8.678 0.02 1 138 38 38 LYS HA H 3.893 0.02 1 139 38 38 LYS HB2 H 1.410 0.02 2 140 38 38 LYS HB3 H 2.148 0.02 2 141 38 38 LYS HD3 H 1.559 0.02 2 142 38 38 LYS HE2 H 2.956 0.02 2 143 38 38 LYS HG3 H 1.160 0.02 2 144 38 38 LYS C C 175.102 0.100 1 145 38 38 LYS CA C 57.611 0.100 1 146 38 38 LYS CB C 33.386 0.100 1 147 38 38 LYS CD C 30.100 0.100 1 148 38 38 LYS CE C 42.648 0.100 1 149 38 38 LYS CG C 26.374 0.100 1 150 38 38 LYS N N 126.906 0.100 1 151 39 39 GLY H H 7.910 0.02 1 152 39 39 GLY HA2 H 3.966 0.02 2 153 39 39 GLY HA3 H 4.671 0.02 2 154 39 39 GLY C C 175.224 0.100 1 155 39 39 GLY CA C 44.663 0.100 1 156 39 39 GLY N N 115.764 0.100 1 157 40 40 THR HA H 4.049 0.02 1 158 40 40 THR HB H 4.318 0.02 1 159 40 40 THR HG2 H 1.341 0.02 1 160 40 40 THR C C 176.331 0.100 1 161 40 40 THR CA C 64.923 0.100 1 162 40 40 THR CB C 69.046 0.100 1 163 40 40 THR CG2 C 22.131 0.100 1 164 41 41 GLU H H 8.417 0.02 1 165 41 41 GLU HA H 4.442 0.02 1 166 41 41 GLU HB2 H 1.875 0.02 2 167 41 41 GLU HB3 H 2.148 0.02 2 168 41 41 GLU HG2 H 2.242 0.02 2 169 41 41 GLU HG3 H 2.296 0.02 2 170 41 41 GLU C C 176.381 0.100 1 171 41 41 GLU CA C 56.714 0.100 1 172 41 41 GLU CB C 30.242 0.100 1 173 41 41 GLU CG C 36.895 0.100 1 174 41 41 GLU N N 118.317 0.100 1 175 42 42 GLY H H 7.838 0.02 1 176 42 42 GLY HA2 H 3.813 0.02 2 177 42 42 GLY HA3 H 4.540 0.02 2 178 42 42 GLY C C 176.447 0.100 1 179 42 42 GLY CA C 44.663 0.100 1 180 42 42 GLY N N 105.484 0.100 1 181 43 43 LEU HA H 4.276 0.02 1 182 43 43 LEU HB2 H 1.869 0.02 2 183 43 43 LEU HB3 H 1.596 0.02 2 184 43 43 LEU HD1 H 0.867 0.02 2 185 43 43 LEU HD2 H 1.005 0.02 2 186 43 43 LEU C C 179.227 0.100 1 187 43 43 LEU CA C 57.666 0.100 1 188 43 43 LEU CB C 42.413 0.100 1 189 43 43 LEU CD1 C 23.100 0.100 1 190 43 43 LEU CD2 C 26.860 0.100 1 191 44 44 GLY H H 9.025 0.02 1 192 44 44 GLY HA2 H 4.088 0.02 2 193 44 44 GLY HA3 H 4.551 0.02 2 194 44 44 GLY C C 175.321 0.100 1 195 44 44 GLY CA C 47.618 0.100 1 196 44 44 GLY N N 104.442 0.100 1 197 45 45 PHE H H 7.555 0.02 1 198 45 45 PHE HA H 5.478 0.02 1 199 45 45 PHE HB2 H 3.297 0.02 2 200 45 45 PHE HB3 H 2.996 0.02 2 201 45 45 PHE HD1 H 6.943 0.02 1 202 45 45 PHE HD2 H 6.943 0.02 1 203 45 45 PHE HE1 H 6.946 0.02 1 204 45 45 PHE HE2 H 6.946 0.02 1 205 45 45 PHE HZ H 6.971 0.02 1 206 45 45 PHE C C 171.701 0.100 1 207 45 45 PHE CA C 56.640 0.100 1 208 45 45 PHE CB C 41.426 0.100 1 209 45 45 PHE CD1 C 132.826 0.100 1 210 45 45 PHE CE1 C 130.496 0.100 1 211 45 45 PHE CZ C 128.942 0.100 1 212 45 45 PHE N N 114.997 0.100 1 213 46 46 SER H H 8.877 0.02 1 214 46 46 SER HA H 5.067 0.02 1 215 46 46 SER HB2 H 3.947 0.02 2 216 46 46 SER HB3 H 4.149 0.02 2 217 46 46 SER C C 175.051 0.100 1 218 46 46 SER CA C 55.457 0.100 1 219 46 46 SER CB C 66.845 0.100 1 220 46 46 SER N N 116.418 0.100 1 221 47 47 ILE H H 8.793 0.02 1 222 47 47 ILE HA H 5.674 0.02 1 223 47 47 ILE HB H 2.057 0.02 1 224 47 47 ILE HD1 H 0.875 0.02 1 225 47 47 ILE HG12 H 1.429 0.02 2 226 47 47 ILE HG13 H 1.095 0.02 2 227 47 47 ILE HG2 H 0.972 0.02 1 228 47 47 ILE C C 174.748 0.100 1 229 47 47 ILE CA C 59.661 0.100 1 230 47 47 ILE CB C 42.515 0.100 1 231 47 47 ILE CD1 C 14.971 0.100 1 232 47 47 ILE CG1 C 25.132 0.100 1 233 47 47 ILE CG2 C 19.091 0.100 1 234 47 47 ILE N N 114.639 0.100 1 235 48 48 THR H H 9.098 0.02 1 236 48 48 THR HA H 4.790 0.02 1 237 48 48 THR HB H 4.217 0.02 1 238 48 48 THR HG2 H 1.129 0.02 1 239 48 48 THR C C 171.532 0.100 1 240 48 48 THR CA C 60.742 0.100 1 241 48 48 THR CB C 70.236 0.100 1 242 48 48 THR CG2 C 19.543 0.100 1 243 48 48 THR N N 113.927 0.100 1 244 49 49 SER H H 8.174 0.02 1 245 49 49 SER HA H 5.324 0.02 1 246 49 49 SER HB2 H 3.924 0.02 2 247 49 49 SER HB3 H 3.843 0.02 2 248 49 49 SER C C 174.508 0.100 1 249 49 49 SER CA C 57.338 0.100 1 250 49 49 SER CB C 65.704 0.100 1 251 49 49 SER N N 116.872 0.100 1 252 50 50 ARG H H 8.639 0.02 1 253 50 50 ARG HA H 4.521 0.02 1 254 50 50 ARG HB2 H 1.949 0.02 2 255 50 50 ARG HB3 H 1.773 0.02 2 256 50 50 ARG HD2 H 3.107 0.02 2 257 50 50 ARG HD3 H 2.993 0.02 2 258 50 50 ARG HG2 H 1.622 0.02 2 259 50 50 ARG C C 175.087 0.100 1 260 50 50 ARG CA C 55.993 0.100 1 261 50 50 ARG CB C 32.439 0.100 1 262 50 50 ARG CD C 43.722 0.100 1 263 50 50 ARG CG C 27.507 0.100 1 264 50 50 ARG N N 121.902 0.100 1 265 51 51 ASP H H 8.406 0.02 1 266 51 51 ASP HA H 4.669 0.02 1 267 51 51 ASP HB2 H 2.686 0.02 2 268 51 51 ASP HB3 H 2.814 0.02 2 269 51 51 ASP C C 176.078 0.100 1 270 51 51 ASP CA C 54.823 0.100 1 271 51 51 ASP CB C 41.596 0.100 1 272 51 51 ASP N N 120.982 0.100 1 273 52 52 VAL H H 8.165 0.02 1 274 52 52 VAL HA H 4.285 0.02 1 275 52 52 VAL HB H 2.203 0.02 1 276 52 52 VAL HG2 H 0.992 0.02 2 277 52 52 VAL C C 176.381 0.100 1 278 52 52 VAL CA C 62.467 0.100 1 279 52 52 VAL CB C 33.347 0.100 1 280 52 52 VAL CG2 C 20.386 0.100 1 281 52 52 VAL N N 119.031 0.100 1 282 53 53 THR H H 8.309 0.02 1 283 53 53 THR HA H 4.437 0.02 1 284 53 53 THR HB H 4.231 0.02 1 285 53 53 THR HG2 H 1.241 0.02 1 286 53 53 THR C C 175.455 0.100 1 287 53 53 THR CA C 62.221 0.100 1 288 53 53 THR CB C 70.236 0.100 1 289 53 53 THR CG2 C 21.632 0.100 1 290 53 53 THR N N 116.085 0.100 1 291 54 54 ILE H H 8.310 0.02 1 292 54 54 ILE HD1 H 0.900 0.02 1 293 54 54 ILE C C 175.006 0.100 1 294 54 54 ILE CD1 C 13.072 0.100 1 295 54 54 ILE N N 122.010 0.100 1 296 55 55 GLY HA2 H 3.895 0.02 2 297 55 55 GLY HA3 H 4.118 0.02 2 298 55 55 GLY C C 174.832 0.100 1 299 55 55 GLY CA C 45.581 0.100 1 300 56 56 GLY H H 8.285 0.02 1 301 56 56 GLY HA2 H 4.035 0.02 2 302 56 56 GLY HA3 H 3.759 0.02 2 303 56 56 GLY C C 173.772 0.100 1 304 56 56 GLY CA C 45.490 0.100 1 305 56 56 GLY N N 108.153 0.100 1 306 57 57 SER H H 8.159 0.02 1 307 57 57 SER HA H 4.588 0.02 1 308 57 57 SER HB2 H 3.813 0.02 2 309 57 57 SER HB3 H 3.985 0.02 2 310 57 57 SER C C 173.570 0.100 1 311 57 57 SER CA C 58.019 0.100 1 312 57 57 SER CB C 64.958 0.100 1 313 57 57 SER N N 114.722 0.100 1 314 58 58 ALA H H 8.507 0.02 1 315 58 58 ALA HA H 4.811 0.02 1 316 58 58 ALA HB H 1.513 0.02 1 317 58 58 ALA C C 173.732 0.100 1 318 58 58 ALA CA C 50.931 0.100 1 319 58 58 ALA CB C 19.543 0.100 1 320 58 58 ALA N N 127.841 0.100 1 321 59 59 PRO HA H 4.355 0.02 1 322 59 59 PRO HB2 H 1.708 0.02 2 323 59 59 PRO HB3 H 2.004 0.02 2 324 59 59 PRO HD2 H 3.424 0.02 2 325 59 59 PRO HD3 H 3.907 0.02 2 326 59 59 PRO CA C 62.974 0.100 1 327 59 59 PRO CB C 32.485 0.100 1 328 59 59 PRO CD C 50.927 0.100 1 329 60 60 ILE H H 8.633 0.02 1 330 60 60 ILE HA H 4.493 0.02 1 331 60 60 ILE HB H 1.920 0.02 1 332 60 60 ILE HD1 H 0.820 0.02 1 333 60 60 ILE HG12 H 1.543 0.02 2 334 60 60 ILE HG13 H 1.543 0.02 2 335 60 60 ILE HG2 H 0.968 0.02 1 336 60 60 ILE C C 175.405 0.100 1 337 60 60 ILE CA C 59.230 0.100 1 338 60 60 ILE CB C 38.837 0.100 1 339 60 60 ILE CD1 C 12.087 0.100 1 340 60 60 ILE CG1 C 27.485 0.100 1 341 60 60 ILE CG2 C 19.414 0.100 1 342 60 60 ILE N N 121.922 0.100 1 343 61 61 TYR H H 8.861 0.02 1 344 61 61 TYR HA H 5.486 0.02 1 345 61 61 TYR HB2 H 2.511 0.02 2 346 61 61 TYR HB3 H 2.749 0.02 2 347 61 61 TYR HD1 H 6.979 0.02 1 348 61 61 TYR HD2 H 6.979 0.02 1 349 61 61 TYR HE1 H 6.823 0.02 1 350 61 61 TYR HE2 H 6.823 0.02 1 351 61 61 TYR C C 176.263 0.100 1 352 61 61 TYR CA C 56.080 0.100 1 353 61 61 TYR CB C 42.721 0.100 1 354 61 61 TYR CD1 C 133.603 0.100 1 355 61 61 TYR CE1 C 118.066 0.100 1 356 61 61 TYR N N 123.306 0.100 1 357 62 62 VAL H H 9.126 0.02 1 358 62 62 VAL HA H 4.211 0.02 1 359 62 62 VAL HB H 2.317 0.02 1 360 62 62 VAL HG2 H 0.801 0.02 2 361 62 62 VAL C C 176.247 0.100 1 362 62 62 VAL CA C 63.836 0.100 1 363 62 62 VAL CB C 32.162 0.100 1 364 62 62 VAL CG2 C 21.858 0.100 1 365 62 62 VAL N N 120.211 0.100 1 366 63 63 LYS H H 9.543 0.02 1 367 63 63 LYS HA H 4.313 0.02 1 368 63 63 LYS HB2 H 1.325 0.02 2 369 63 63 LYS HB3 H 1.955 0.02 2 370 63 63 LYS HD2 H 1.614 0.02 2 371 63 63 LYS HE2 H 2.980 0.02 2 372 63 63 LYS C C 174.310 0.100 1 373 63 63 LYS CA C 57.611 0.100 1 374 63 63 LYS CB C 33.010 0.100 1 375 63 63 LYS CD C 29.449 0.100 1 376 63 63 LYS CE C 42.293 0.100 1 377 63 63 LYS N N 134.556 0.100 1 378 64 64 ASN H H 7.381 0.02 1 379 64 64 ASN HA H 4.962 0.02 1 380 64 64 ASN HB2 H 2.548 0.02 2 381 64 64 ASN HB3 H 2.693 0.02 2 382 64 64 ASN HD21 H 7.583 0.02 2 383 64 64 ASN HD22 H 6.908 0.02 2 384 64 64 ASN C C 172.850 0.100 1 385 64 64 ASN CA C 52.552 0.100 1 386 64 64 ASN CB C 42.074 0.100 1 387 64 64 ASN N N 111.610 0.100 1 388 64 64 ASN ND2 N 112.968 0.100 1 389 65 65 ILE H H 8.606 0.02 1 390 65 65 ILE HA H 4.418 0.02 1 391 65 65 ILE HB H 2.092 0.02 1 392 65 65 ILE HD1 H 0.457 0.02 1 393 65 65 ILE HG12 H 1.440 0.02 2 394 65 65 ILE HG13 H 1.440 0.02 2 395 65 65 ILE HG2 H 0.976 0.02 1 396 65 65 ILE C C 176.045 0.100 1 397 65 65 ILE CA C 58.906 0.100 1 398 65 65 ILE CB C 35.923 0.100 1 399 65 65 ILE CD1 C 10.677 0.100 1 400 65 65 ILE CG1 C 26.212 0.100 1 401 65 65 ILE CG2 C 17.496 0.100 1 402 65 65 ILE N N 121.792 0.100 1 403 66 66 LEU H H 8.100 0.02 1 404 66 66 LEU HA H 4.469 0.02 1 405 66 66 LEU HB2 H 1.573 0.02 2 406 66 66 LEU HB3 H 1.861 0.02 2 407 66 66 LEU HD1 H 0.904 0.02 2 408 66 66 LEU C C 176.162 0.100 1 409 66 66 LEU CA C 54.168 0.100 1 410 66 66 LEU CB C 39.926 0.100 1 411 66 66 LEU CD1 C 24.073 0.100 1 412 66 66 LEU N N 128.831 0.100 1 413 67 67 PRO HA H 4.377 0.02 1 414 67 67 PRO HB2 H 1.996 0.02 2 415 67 67 PRO HB3 H 2.375 0.02 2 416 67 67 PRO HD2 H 3.795 0.02 2 417 67 67 PRO HD3 H 3.795 0.02 2 418 67 67 PRO HG2 H 2.088 0.02 2 419 67 67 PRO HG3 H 2.088 0.02 2 420 67 67 PRO C C 175.910 0.100 1 421 67 67 PRO CA C 64.409 0.100 1 422 67 67 PRO CB C 32.275 0.100 1 423 67 67 PRO CD C 50.490 0.100 1 424 67 67 PRO CG C 27.616 0.100 1 425 68 68 ARG H H 7.189 0.02 1 426 68 68 ARG HA H 4.572 0.02 1 427 68 68 ARG HB2 H 1.779 0.02 2 428 68 68 ARG HD2 H 3.240 0.02 2 429 68 68 ARG HG2 H 1.595 0.02 2 430 68 68 ARG C C 174.799 0.100 1 431 68 68 ARG CA C 54.754 0.100 1 432 68 68 ARG CB C 33.460 0.100 1 433 68 68 ARG CD C 44.038 0.100 1 434 68 68 ARG CG C 26.860 0.100 1 435 68 68 ARG N N 114.149 0.100 1 436 69 69 GLY H H 8.435 0.02 1 437 69 69 GLY HA2 H 3.514 0.02 2 438 69 69 GLY HA3 H 4.391 0.02 2 439 69 69 GLY C C 172.846 0.100 1 440 69 69 GLY CA C 44.026 0.100 1 441 69 69 GLY N N 108.397 0.100 1 442 70 70 ALA H H 7.898 0.02 1 443 70 70 ALA HA H 4.217 0.02 1 444 70 70 ALA HB H 1.723 0.02 1 445 70 70 ALA C C 181.112 0.100 1 446 70 70 ALA CA C 55.250 0.100 1 447 70 70 ALA CB C 20.062 0.100 1 448 70 70 ALA N N 118.408 0.100 1 449 71 71 ALA H H 8.628 0.02 1 450 71 71 ALA HA H 4.277 0.02 1 451 71 71 ALA HB H 1.603 0.02 1 452 71 71 ALA C C 181.719 0.100 1 453 71 71 ALA CA C 55.923 0.100 1 454 71 71 ALA CB C 18.501 0.100 1 455 71 71 ALA N N 118.377 0.100 1 456 72 72 ILE H H 9.705 0.02 1 457 72 72 ILE HA H 4.118 0.02 1 458 72 72 ILE HB H 2.030 0.02 1 459 72 72 ILE HD1 H 0.931 0.02 1 460 72 72 ILE HG12 H 1.289 0.02 2 461 72 72 ILE HG13 H 1.493 0.02 2 462 72 72 ILE HG2 H 1.015 0.02 1 463 72 72 ILE C C 176.297 0.100 1 464 72 72 ILE CA C 63.990 0.100 1 465 72 72 ILE CB C 37.218 0.100 1 466 72 72 ILE CD1 C 14.438 0.100 1 467 72 72 ILE CG1 C 30.420 0.100 1 468 72 72 ILE CG2 C 16.825 0.100 1 469 72 72 ILE N N 123.945 0.100 1 470 73 73 GLN H H 7.132 0.02 1 471 73 73 GLN HA H 4.105 0.02 1 472 73 73 GLN HB2 H 2.197 0.02 2 473 73 73 GLN HE21 H 7.524 0.02 2 474 73 73 GLN HE22 H 6.887 0.02 2 475 73 73 GLN HG2 H 2.493 0.02 2 476 73 73 GLN HG3 H 2.656 0.02 2 477 73 73 GLN C C 177.711 0.100 1 478 73 73 GLN CA C 58.686 0.100 1 479 73 73 GLN CB C 28.944 0.100 1 480 73 73 GLN CG C 34.390 0.100 1 481 73 73 GLN N N 122.240 0.100 1 482 73 73 GLN NE2 N 112.000 0.100 1 483 74 74 ASP H H 7.964 0.02 1 484 74 74 ASP HA H 4.515 0.02 1 485 74 74 ASP HB2 H 2.574 0.02 2 486 74 74 ASP HB3 H 2.868 0.02 2 487 74 74 ASP C C 177.695 0.100 1 488 74 74 ASP CA C 57.010 0.100 1 489 74 74 ASP CB C 44.340 0.100 1 490 74 74 ASP N N 118.260 0.100 1 491 75 75 GLY H H 7.838 0.02 1 492 75 75 GLY HA2 H 4.136 0.02 2 493 75 75 GLY HA3 H 3.864 0.02 2 494 75 75 GLY C C 174.563 0.100 1 495 75 75 GLY CA C 46.677 0.100 1 496 75 75 GLY N N 103.138 0.100 1 497 76 76 ARG H H 7.879 0.02 1 498 76 76 ARG HA H 4.314 0.02 1 499 76 76 ARG HB2 H 1.957 0.02 2 500 76 76 ARG HB3 H 1.594 0.02 2 501 76 76 ARG HD2 H 3.143 0.02 2 502 76 76 ARG HD3 H 3.433 0.02 2 503 76 76 ARG HE H 8.882 0.02 1 504 76 76 ARG HG2 H 1.726 0.02 2 505 76 76 ARG C C 177.000 0.100 1 506 76 76 ARG CA C 58.874 0.100 1 507 76 76 ARG CB C 33.658 0.100 1 508 76 76 ARG CD C 44.438 0.100 1 509 76 76 ARG CG C 27.503 0.100 1 510 76 76 ARG N N 118.404 0.100 1 511 76 76 ARG NE N 88.099 0.100 1 512 77 77 LEU H H 9.398 0.02 1 513 77 77 LEU HA H 3.718 0.02 1 514 77 77 LEU HB2 H 1.430 0.02 2 515 77 77 LEU HB3 H 1.263 0.02 2 516 77 77 LEU HD1 H 0.710 0.02 2 517 77 77 LEU HD2 H -0.105 0.02 2 518 77 77 LEU HG H 1.341 0.02 1 519 77 77 LEU C C 174.664 0.100 1 520 77 77 LEU CA C 55.757 0.100 1 521 77 77 LEU CB C 44.340 0.100 1 522 77 77 LEU CD1 C 24.664 0.100 1 523 77 77 LEU CD2 C 25.471 0.100 1 524 77 77 LEU CG C 26.653 0.100 1 525 77 77 LEU N N 124.065 0.100 1 526 78 78 LYS H H 8.387 0.02 1 527 78 78 LYS HA H 4.594 0.02 1 528 78 78 LYS HB2 H 1.645 0.02 2 529 78 78 LYS HB3 H 1.729 0.02 2 530 78 78 LYS HD2 H 1.354 0.02 2 531 78 78 LYS HD3 H 1.354 0.02 2 532 78 78 LYS HE2 H 2.951 0.02 2 533 78 78 LYS C C 175.758 0.100 1 534 78 78 LYS CA C 54.361 0.100 1 535 78 78 LYS CB C 37.016 0.100 1 536 78 78 LYS CD C 29.535 0.100 1 537 78 78 LYS CE C 42.631 0.100 1 538 78 78 LYS N N 123.424 0.100 1 539 79 79 ALA H H 8.534 0.02 1 540 79 79 ALA HA H 3.689 0.02 1 541 79 79 ALA HB H 1.351 0.02 1 542 79 79 ALA C C 178.941 0.100 1 543 79 79 ALA CA C 53.708 0.100 1 544 79 79 ALA CB C 18.120 0.100 1 545 79 79 ALA N N 123.166 0.100 1 546 80 80 GLY H H 9.039 0.02 1 547 80 80 GLY HA2 H 3.606 0.02 2 548 80 80 GLY HA3 H 4.510 0.02 2 549 80 80 GLY C C 177.206 0.100 1 550 80 80 GLY CA C 44.987 0.100 1 551 80 80 GLY N N 112.504 0.100 1 552 81 81 ASP H H 7.936 0.02 1 553 81 81 ASP HA H 4.695 0.02 1 554 81 81 ASP HB2 H 2.673 0.02 2 555 81 81 ASP HB3 H 2.251 0.02 2 556 81 81 ASP C C 174.378 0.100 1 557 81 81 ASP CA C 56.245 0.100 1 558 81 81 ASP CB C 40.896 0.100 1 559 81 81 ASP N N 123.419 0.100 1 560 82 82 ARG H H 8.880 0.02 1 561 82 82 ARG HA H 4.692 0.02 1 562 82 82 ARG HB2 H 1.924 0.02 2 563 82 82 ARG HB3 H 2.148 0.02 2 564 82 82 ARG HD2 H 2.909 0.02 2 565 82 82 ARG HD3 H 3.138 0.02 2 566 82 82 ARG HG2 H 1.161 0.02 2 567 82 82 ARG HG3 H 1.240 0.02 2 568 82 82 ARG C C 176.381 0.100 1 569 82 82 ARG CA C 55.305 0.100 1 570 82 82 ARG CB C 32.686 0.100 1 571 82 82 ARG CD C 44.340 0.100 1 572 82 82 ARG CG C 27.291 0.100 1 573 82 82 ARG N N 123.345 0.100 1 574 83 83 LEU H H 8.871 0.02 1 575 83 83 LEU HA H 4.352 0.02 1 576 83 83 LEU HB2 H 1.456 0.02 2 577 83 83 LEU HB3 H 1.255 0.02 2 578 83 83 LEU HD1 H 1.516 0.02 2 579 83 83 LEU HD2 H 0.712 0.02 2 580 83 83 LEU HG H 1.514 0.02 1 581 83 83 LEU C C 174.512 0.100 1 582 83 83 LEU CA C 55.819 0.100 1 583 83 83 LEU CB C 42.721 0.100 1 584 83 83 LEU CD1 C 28.067 0.100 1 585 83 83 LEU CD2 C 25.584 0.100 1 586 83 83 LEU CG C 28.067 0.100 1 587 83 83 LEU N N 127.805 0.100 1 588 84 84 ILE H H 9.093 0.02 1 589 84 84 ILE HA H 4.305 0.02 1 590 84 84 ILE HB H 1.738 0.02 1 591 84 84 ILE HD1 H 0.673 0.02 1 592 84 84 ILE HG12 H 1.269 0.02 2 593 84 84 ILE HG13 H 1.164 0.02 2 594 84 84 ILE HG2 H 0.970 0.02 1 595 84 84 ILE C C 176.550 0.100 1 596 84 84 ILE CA C 61.974 0.100 1 597 84 84 ILE CB C 38.513 0.100 1 598 84 84 ILE CD1 C 11.584 0.100 1 599 84 84 ILE CG1 C 26.925 0.100 1 600 84 84 ILE CG2 C 18.245 0.100 1 601 84 84 ILE N N 122.641 0.100 1 602 85 85 GLU H H 7.673 0.02 1 603 85 85 GLU HA H 5.290 0.02 1 604 85 85 GLU HB2 H 1.927 0.02 2 605 85 85 GLU HB3 H 2.109 0.02 2 606 85 85 GLU HG2 H 1.625 0.02 2 607 85 85 GLU HG3 H 1.625 0.02 2 608 85 85 GLU C C 175.876 0.100 1 609 85 85 GLU CA C 55.181 0.100 1 610 85 85 GLU CB C 35.932 0.100 1 611 85 85 GLU CG C 36.050 0.100 1 612 85 85 GLU N N 115.837 0.100 1 613 86 86 VAL H H 7.928 0.02 1 614 86 86 VAL HA H 4.735 0.02 1 615 86 86 VAL HB H 1.909 0.02 1 616 86 86 VAL HG1 H 0.945 0.02 2 617 86 86 VAL HG2 H 0.819 0.02 2 618 86 86 VAL C C 175.455 0.100 1 619 86 86 VAL CA C 61.170 0.100 1 620 86 86 VAL CB C 35.069 0.100 1 621 86 86 VAL CG1 C 22.116 0.100 1 622 86 86 VAL CG2 C 21.498 0.100 1 623 86 86 VAL N N 119.397 0.100 1 624 87 87 ASN H H 10.029 0.02 1 625 87 87 ASN HA H 4.568 0.02 1 626 87 87 ASN HB2 H 2.981 0.02 2 627 87 87 ASN HB3 H 3.208 0.02 2 628 87 87 ASN HD21 H 7.621 0.02 2 629 87 87 ASN HD22 H 6.738 0.02 2 630 87 87 ASN C C 175.438 0.100 1 631 87 87 ASN CA C 54.051 0.100 1 632 87 87 ASN CB C 36.691 0.100 1 633 87 87 ASN N N 126.310 0.100 1 634 87 87 ASN ND2 N 111.195 0.100 1 635 88 88 GLY H H 8.859 0.02 1 636 88 88 GLY HA2 H 3.749 0.02 2 637 88 88 GLY HA3 H 4.049 0.02 2 638 88 88 GLY C C 173.654 0.100 1 639 88 88 GLY CA C 45.610 0.100 1 640 88 88 GLY N N 103.110 0.100 1 641 89 89 VAL H H 8.118 0.02 1 642 89 89 VAL HA H 4.013 0.02 1 643 89 89 VAL HB H 2.386 0.02 1 644 89 89 VAL HG1 H 0.919 0.02 2 645 89 89 VAL HG2 H 0.959 0.02 2 646 89 89 VAL C C 175.085 0.100 1 647 89 89 VAL CA C 62.299 0.100 1 648 89 89 VAL CB C 32.363 0.100 1 649 89 89 VAL CG1 C 21.181 0.100 1 650 89 89 VAL CG2 C 21.161 0.100 1 651 89 89 VAL N N 123.289 0.100 1 652 90 90 ASP H H 8.508 0.02 1 653 90 90 ASP HA H 4.601 0.02 1 654 90 90 ASP HB2 H 2.762 0.02 2 655 90 90 ASP C C 177.000 0.100 1 656 90 90 ASP CA C 55.299 0.100 1 657 90 90 ASP CB C 42.661 0.100 1 658 90 90 ASP N N 126.921 0.100 1 659 91 91 LEU H H 7.604 0.02 1 660 91 91 LEU HA H 4.199 0.02 1 661 91 91 LEU HB3 H 1.619 0.02 2 662 91 91 LEU HD1 H 0.714 0.02 2 663 91 91 LEU HD2 H 0.766 0.02 2 664 91 91 LEU HG H 1.732 0.02 1 665 91 91 LEU C C 177.745 0.100 1 666 91 91 LEU CA C 54.809 0.100 1 667 91 91 LEU CB C 41.544 0.100 1 668 91 91 LEU CD1 C 22.469 0.100 1 669 91 91 LEU CD2 C 26.329 0.100 1 670 91 91 LEU CG C 26.661 0.100 1 671 91 91 LEU N N 122.014 0.100 1 672 92 92 VAL H H 8.310 0.02 1 673 92 92 VAL HA H 3.733 0.02 1 674 92 92 VAL HB H 2.114 0.02 1 675 92 92 VAL HG1 H 1.085 0.02 2 676 92 92 VAL HG2 H 0.896 0.02 2 677 92 92 VAL C C 177.543 0.100 1 678 92 92 VAL CA C 65.810 0.100 1 679 92 92 VAL CB C 30.867 0.100 1 680 92 92 VAL CG1 C 22.778 0.100 1 681 92 92 VAL CG2 C 20.837 0.100 1 682 92 92 VAL N N 123.612 0.100 1 683 93 93 GLY H H 8.686 0.02 1 684 93 93 GLY HA2 H 4.231 0.02 2 685 93 93 GLY HA3 H 3.755 0.02 2 686 93 93 GLY C C 174.563 0.100 1 687 93 93 GLY CA C 45.827 0.100 1 688 93 93 GLY N N 115.291 0.100 1 689 94 94 LYS H H 7.829 0.02 1 690 94 94 LYS HA H 4.693 0.02 1 691 94 94 LYS HB2 H 1.902 0.02 2 692 94 94 LYS HB3 H 1.703 0.02 2 693 94 94 LYS HD2 H 1.506 0.02 2 694 94 94 LYS HE2 H 2.945 0.02 2 695 94 94 LYS HG2 H 1.340 0.02 2 696 94 94 LYS C C 176.364 0.100 1 697 94 94 LYS CA C 55.545 0.100 1 698 94 94 LYS CB C 33.779 0.100 1 699 94 94 LYS CD C 29.126 0.100 1 700 94 94 LYS CE C 42.744 0.100 1 701 94 94 LYS CG C 26.148 0.100 1 702 94 94 LYS N N 119.665 0.100 1 703 95 95 SER H H 9.186 0.02 1 704 95 95 SER HA H 4.592 0.02 1 705 95 95 SER HB2 H 4.446 0.02 2 706 95 95 SER HB3 H 4.107 0.02 2 707 95 95 SER C C 175.034 0.100 1 708 95 95 SER CA C 57.181 0.100 1 709 95 95 SER CB C 66.028 0.100 1 710 95 95 SER N N 118.719 0.100 1 711 96 96 GLN H H 9.156 0.02 1 712 96 96 GLN HA H 3.825 0.02 1 713 96 96 GLN HB2 H 2.077 0.02 2 714 96 96 GLN HB3 H 2.268 0.02 2 715 96 96 GLN HE21 H 7.403 0.02 2 716 96 96 GLN HE22 H 6.868 0.02 2 717 96 96 GLN HG3 H 2.291 0.02 2 718 96 96 GLN C C 177.762 0.100 1 719 96 96 GLN CA C 60.525 0.100 1 720 96 96 GLN CB C 28.436 0.100 1 721 96 96 GLN CG C 34.164 0.100 1 722 96 96 GLN N N 120.654 0.100 1 723 96 96 GLN NE2 N 110.367 0.100 1 724 97 97 GLU H H 8.778 0.02 1 725 97 97 GLU HA H 4.021 0.02 1 726 97 97 GLU HB2 H 1.998 0.02 2 727 97 97 GLU HB3 H 2.108 0.02 2 728 97 97 GLU HG2 H 2.430 0.02 2 729 97 97 GLU HG3 H 2.349 0.02 2 730 97 97 GLU C C 179.580 0.100 1 731 97 97 GLU CA C 60.201 0.100 1 732 97 97 GLU CB C 29.126 0.100 1 733 97 97 GLU CG C 36.921 0.100 1 734 97 97 GLU N N 117.521 0.100 1 735 98 98 GLU H H 7.904 0.02 1 736 98 98 GLU HA H 4.088 0.02 1 737 98 98 GLU HB2 H 2.465 0.02 2 738 98 98 GLU HB3 H 1.978 0.02 2 739 98 98 GLU HG2 H 2.290 0.02 2 740 98 98 GLU HG3 H 2.446 0.02 2 741 98 98 GLU C C 179.681 0.100 1 742 98 98 GLU CA C 59.339 0.100 1 743 98 98 GLU CB C 30.220 0.100 1 744 98 98 GLU CG C 37.816 0.100 1 745 98 98 GLU N N 120.664 0.100 1 746 99 99 VAL H H 8.178 0.02 1 747 99 99 VAL HA H 3.553 0.02 1 748 99 99 VAL HB H 2.230 0.02 1 749 99 99 VAL HG1 H 1.077 0.02 2 750 99 99 VAL HG2 H 0.911 0.02 2 751 99 99 VAL C C 177.560 0.100 1 752 99 99 VAL CA C 67.646 0.100 1 753 99 99 VAL CB C 31.315 0.100 1 754 99 99 VAL CG1 C 24.194 0.100 1 755 99 99 VAL CG2 C 22.078 0.100 1 756 99 99 VAL N N 121.448 0.100 1 757 100 100 VAL H H 8.651 0.02 1 758 100 100 VAL HA H 3.545 0.02 1 759 100 100 VAL HB H 2.204 0.02 1 760 100 100 VAL HG1 H 1.142 0.02 2 761 100 100 VAL HG2 H 0.982 0.02 2 762 100 100 VAL C C 178.907 0.100 1 763 100 100 VAL CA C 67.733 0.100 1 764 100 100 VAL CB C 31.715 0.100 1 765 100 100 VAL CG1 C 23.489 0.100 1 766 100 100 VAL CG2 C 21.519 0.100 1 767 100 100 VAL N N 120.601 0.100 1 768 101 101 SER H H 8.033 0.02 1 769 101 101 SER HA H 4.165 0.02 1 770 101 101 SER HB2 H 4.009 0.02 2 771 101 101 SER C C 174.664 0.100 1 772 101 101 SER CA C 62.143 0.100 1 773 101 101 SER N N 114.609 0.100 1 774 102 102 LEU H H 7.929 0.02 1 775 102 102 LEU HA H 4.160 0.02 1 776 102 102 LEU HB2 H 2.030 0.02 2 777 102 102 LEU HB3 H 1.637 0.02 2 778 102 102 LEU HD1 H 0.906 0.02 2 779 102 102 LEU HD2 H 0.874 0.02 2 780 102 102 LEU HG H 1.812 0.02 1 781 102 102 LEU C C 180.153 0.100 1 782 102 102 LEU CA C 58.259 0.100 1 783 102 102 LEU CB C 42.397 0.100 1 784 102 102 LEU CD1 C 24.396 0.100 1 785 102 102 LEU CD2 C 24.720 0.100 1 786 102 102 LEU CG C 27.183 0.100 1 787 102 102 LEU N N 123.172 0.100 1 788 103 103 LEU H H 8.131 0.02 1 789 103 103 LEU HA H 3.947 0.02 1 790 103 103 LEU HB2 H 2.061 0.02 2 791 103 103 LEU HB3 H 1.358 0.02 2 792 103 103 LEU HD1 H 0.789 0.02 2 793 103 103 LEU HD2 H 0.869 0.02 2 794 103 103 LEU HG H 1.865 0.02 1 795 103 103 LEU C C 179.698 0.100 1 796 103 103 LEU CA C 58.045 0.100 1 797 103 103 LEU CB C 41.750 0.100 1 798 103 103 LEU CD1 C 26.337 0.100 1 799 103 103 LEU CD2 C 24.342 0.100 1 800 103 103 LEU CG C 27.300 0.100 1 801 103 103 LEU N N 118.958 0.100 1 802 104 104 ARG H H 8.514 0.02 1 803 104 104 ARG HA H 4.188 0.02 1 804 104 104 ARG HB2 H 1.995 0.02 2 805 104 104 ARG HB3 H 1.886 0.02 2 806 104 104 ARG HD2 H 3.213 0.02 2 807 104 104 ARG HD3 H 3.213 0.02 2 808 104 104 ARG HG2 H 1.863 0.02 2 809 104 104 ARG HG3 H 1.723 0.02 2 810 104 104 ARG C C 177.000 0.100 1 811 104 104 ARG CA C 58.689 0.100 1 812 104 104 ARG CB C 30.867 0.100 1 813 104 104 ARG CD C 44.016 0.100 1 814 104 104 ARG CG C 27.831 0.100 1 815 104 104 ARG N N 119.740 0.100 1 816 105 105 SER H H 7.738 0.02 1 817 105 105 SER HA H 4.360 0.02 1 818 105 105 SER HB2 H 4.082 0.02 2 819 105 105 SER C C 174.580 0.100 1 820 105 105 SER CA C 60.036 0.100 1 821 105 105 SER CB C 64.192 0.100 1 822 105 105 SER N N 113.331 0.100 1 823 106 106 THR H H 7.449 0.02 1 824 106 106 THR HA H 4.138 0.02 1 825 106 106 THR HB H 4.058 0.02 1 826 106 106 THR HG2 H 1.307 0.02 1 827 106 106 THR C C 174.378 0.100 1 828 106 106 THR CA C 63.718 0.100 1 829 106 106 THR CB C 69.693 0.100 1 830 106 106 THR CG2 C 21.519 0.100 1 831 106 106 THR N N 117.105 0.100 1 832 107 107 LYS H H 8.730 0.02 1 833 107 107 LYS HA H 4.305 0.02 1 834 107 107 LYS HB2 H 1.785 0.02 2 835 107 107 LYS HB3 H 1.937 0.02 2 836 107 107 LYS HE2 H 3.076 0.02 2 837 107 107 LYS HE3 H 3.076 0.02 2 838 107 107 LYS HG2 H 1.580 0.02 2 839 107 107 LYS HG3 H 1.580 0.02 2 840 107 107 LYS C C 177.189 0.100 1 841 107 107 LYS CA C 56.421 0.100 1 842 107 107 LYS CB C 33.455 0.100 1 843 107 107 LYS CE C 42.191 0.100 1 844 107 107 LYS CG C 24.918 0.100 1 845 107 107 LYS N N 126.547 0.100 1 846 108 108 MET H H 8.548 0.02 1 847 108 108 MET HA H 4.230 0.02 1 848 108 108 MET HB2 H 2.110 0.02 2 849 108 108 MET HE H 2.107 0.02 1 850 108 108 MET HG2 H 2.674 0.02 2 851 108 108 MET C C 177.291 0.100 1 852 108 108 MET CA C 57.074 0.100 1 853 108 108 MET CB C 31.392 0.100 1 854 108 108 MET CE C 16.954 0.100 1 855 108 108 MET CG C 32.245 0.100 1 856 108 108 MET N N 120.800 0.100 1 857 109 109 GLU H H 8.901 0.02 1 858 109 109 GLU HA H 3.963 0.02 1 859 109 109 GLU HB2 H 2.320 0.02 2 860 109 109 GLU HG2 H 2.296 0.02 2 861 109 109 GLU C C 175.944 0.100 1 862 109 109 GLU CA C 58.368 0.100 1 863 109 109 GLU CB C 27.955 0.100 1 864 109 109 GLU CG C 37.099 0.100 1 865 109 109 GLU N N 118.703 0.100 1 866 110 110 GLY H H 8.550 0.02 1 867 110 110 GLY HA2 H 3.792 0.02 2 868 110 110 GLY HA3 H 4.247 0.02 2 869 110 110 GLY C C 172.677 0.100 1 870 110 110 GLY CA C 44.663 0.100 1 871 110 110 GLY N N 108.908 0.100 1 872 111 111 THR H H 8.280 0.02 1 873 111 111 THR HA H 5.099 0.02 1 874 111 111 THR HB H 3.960 0.02 1 875 111 111 THR HG2 H 1.059 0.02 1 876 111 111 THR C C 174.462 0.100 1 877 111 111 THR CA C 61.496 0.100 1 878 111 111 THR CB C 71.073 0.100 1 879 111 111 THR CG2 C 21.726 0.100 1 880 111 111 THR N N 113.930 0.100 1 881 112 112 VAL H H 9.352 0.02 1 882 112 112 VAL HA H 4.798 0.02 1 883 112 112 VAL HB H 2.087 0.02 1 884 112 112 VAL HG1 H 1.012 0.02 2 885 112 112 VAL HG2 H 1.112 0.02 2 886 112 112 VAL C C 174.226 0.100 1 887 112 112 VAL CA C 60.643 0.100 1 888 112 112 VAL CB C 34.305 0.100 1 889 112 112 VAL CG1 C 21.484 0.100 1 890 112 112 VAL CG2 C 22.455 0.100 1 891 112 112 VAL N N 125.918 0.100 1 892 113 113 SER H H 8.781 0.02 1 893 113 113 SER HA H 5.068 0.02 1 894 113 113 SER HB2 H 3.963 0.02 2 895 113 113 SER HB3 H 3.887 0.02 2 896 113 113 SER C C 173.469 0.100 1 897 113 113 SER CA C 57.074 0.100 1 898 113 113 SER CB C 64.516 0.100 1 899 113 113 SER N N 121.950 0.100 1 900 114 114 LEU H H 9.348 0.02 1 901 114 114 LEU HA H 5.085 0.02 1 902 114 114 LEU HB2 H 1.881 0.02 2 903 114 114 LEU HB3 H 1.140 0.02 2 904 114 114 LEU HD1 H 0.653 0.02 2 905 114 114 LEU HD2 H 0.929 0.02 2 906 114 114 LEU HG H 1.687 0.02 1 907 114 114 LEU C C 175.034 0.100 1 908 114 114 LEU CA C 53.403 0.100 1 909 114 114 LEU CB C 44.663 0.100 1 910 114 114 LEU CD1 C 26.938 0.100 1 911 114 114 LEU CD2 C 25.132 0.100 1 912 114 114 LEU CG C 26.984 0.100 1 913 114 114 LEU N N 126.051 0.100 1 914 115 115 LEU H H 8.438 0.02 1 915 115 115 LEU HA H 5.332 0.02 1 916 115 115 LEU HB2 H 1.421 0.02 2 917 115 115 LEU HB3 H 1.785 0.02 2 918 115 115 LEU HD1 H 0.812 0.02 2 919 115 115 LEU HD2 H 0.860 0.02 2 920 115 115 LEU HG H 1.348 0.02 1 921 115 115 LEU C C 176.162 0.100 1 922 115 115 LEU CA C 54.570 0.100 1 923 115 115 LEU CB C 44.663 0.100 1 924 115 115 LEU CD1 C 25.367 0.100 1 925 115 115 LEU CD2 C 23.439 0.100 1 926 115 115 LEU CG C 28.180 0.100 1 927 115 115 LEU N N 126.466 0.100 1 928 116 116 VAL H H 9.134 0.02 1 929 116 116 VAL HA H 5.604 0.02 1 930 116 116 VAL HB H 1.999 0.02 1 931 116 116 VAL HG1 H 0.741 0.02 2 932 116 116 VAL HG2 H 0.779 0.02 2 933 116 116 VAL C C 173.805 0.100 1 934 116 116 VAL CA C 58.289 0.100 1 935 116 116 VAL CB C 35.600 0.100 1 936 116 116 VAL CG1 C 21.406 0.100 1 937 116 116 VAL CG2 C 19.232 0.100 1 938 116 116 VAL N N 120.672 0.100 1 939 117 117 PHE H H 9.364 0.02 1 940 117 117 PHE HA H 5.439 0.02 1 941 117 117 PHE HB2 H 2.914 0.02 2 942 117 117 PHE HB3 H 2.914 0.02 2 943 117 117 PHE HD1 H 7.054 0.02 1 944 117 117 PHE HD2 H 7.054 0.02 1 945 117 117 PHE HE1 H 7.244 0.02 1 946 117 117 PHE HE2 H 7.244 0.02 1 947 117 117 PHE HZ H 7.213 0.02 1 948 117 117 PHE C C 173.856 0.100 1 949 117 117 PHE CA C 56.331 0.100 1 950 117 117 PHE CB C 43.045 0.100 1 951 117 117 PHE CD1 C 131.532 0.100 1 952 117 117 PHE CE1 C 131.532 0.100 1 953 117 117 PHE CZ C 129.978 0.100 1 954 117 117 PHE N N 121.071 0.100 1 955 118 118 ARG H H 8.783 0.02 1 956 118 118 ARG HA H 4.563 0.02 1 957 118 118 ARG HB2 H 1.527 0.02 2 958 118 118 ARG HD2 H 2.852 0.02 2 959 118 118 ARG HD3 H 3.240 0.02 2 960 118 118 ARG HE H 9.535 0.02 1 961 118 118 ARG C C 173.974 0.100 1 962 118 118 ARG CA C 54.629 0.100 1 963 118 118 ARG CB C 33.742 0.100 1 964 118 118 ARG CD C 43.148 0.100 1 965 118 118 ARG N N 131.025 0.100 1 966 118 118 ARG NE N 84.484 0.100 1 967 119 119 GLN H H 8.671 0.02 1 968 119 119 GLN HA H 4.342 0.02 1 969 119 119 GLN HB2 H 2.104 0.02 2 970 119 119 GLN HE21 H 7.680 0.02 2 971 119 119 GLN HE22 H 6.939 0.02 2 972 119 119 GLN HG2 H 2.415 0.02 2 973 119 119 GLN C C 174.134 0.100 1 974 119 119 GLN CA C 55.945 0.100 1 975 119 119 GLN CB C 30.355 0.100 1 976 119 119 GLN CG C 34.305 0.100 1 977 119 119 GLN N N 126.585 0.100 1 978 119 119 GLN NE2 N 112.194 0.100 1 979 120 120 GLU H H 8.554 0.02 1 980 120 120 GLU HA H 4.396 0.02 1 981 120 120 GLU HB2 H 1.866 0.02 2 982 120 120 GLU HB3 H 2.057 0.02 2 983 120 120 GLU C C 174.647 0.100 1 984 120 120 GLU CA C 56.568 0.100 1 985 120 120 GLU CB C 31.356 0.100 1 986 120 120 GLU N N 123.404 0.100 1 987 121 121 ASP H H 8.101 0.02 1 988 121 121 ASP N N 127.118 0.100 1 stop_ save_