data_16515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of mouse Par-3 PDZ2 (residues 450-558) ; _BMRB_accession_number 16515 _BMRB_flat_file_name bmr16515.str _Entry_type original _Submission_date 2009-09-23 _Accession_date 2009-09-23 _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" 521 "13C chemical shifts" 407 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-13 original author . stop_ _Original_release_date 2010-05-13 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Macromolecular Structure Determination by NMR Sepectroscopy' _Citation_status published _Citation_type book _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Markley J. L. . 2 Bahrami A. . . 3 Eghbalnia H. R. . 4 Peterson F. C. . 5 Ulrich E. L. . 6 Westler W. M. . 7 Volkman B. F. . stop_ _Journal_abbreviation 'Structural Bioinformatics 2nd edition' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title 'Structural Bioinformatcis, 2nd edition' _Book_chapter_title 'Macromolecular Structure Determination by NMR Sepectroscopy' _Book_volume . _Book_series . _Book_publisher 'John Wiley' _Book_publisher_city 'New York' _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 93 _Page_last 142 _Year 2009 _Details . loop_ _Editor_ordinal _Editor_family_name _Editor_given_name _Editor_middle_initials _Editor_family_title 1 Gu J. . . 2 Bourne P. E. . stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mPar3 PDZ2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mPar3 PDZ2' $mPar3_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_mPar3_PDZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mPar3_PDZ2 _Molecular_mass 11927.798 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GSVYNTKKVGKRLNIQLKKG TEGLGFSITSRDVTIGGSAP IYVKNILPRGAAIQDGRLKA GDRLIEVNGVDLAGKSQEEV VSLLRSTKMEGTVSLLVFRQ EEAFHPREMNA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 VAL 4 TYR 5 ASN 6 THR 7 LYS 8 LYS 9 VAL 10 GLY 11 LYS 12 ARG 13 LEU 14 ASN 15 ILE 16 GLN 17 LEU 18 LYS 19 LYS 20 GLY 21 THR 22 GLU 23 GLY 24 LEU 25 GLY 26 PHE 27 SER 28 ILE 29 THR 30 SER 31 ARG 32 ASP 33 VAL 34 THR 35 ILE 36 GLY 37 GLY 38 SER 39 ALA 40 PRO 41 ILE 42 TYR 43 VAL 44 LYS 45 ASN 46 ILE 47 LEU 48 PRO 49 ARG 50 GLY 51 ALA 52 ALA 53 ILE 54 GLN 55 ASP 56 GLY 57 ARG 58 LEU 59 LYS 60 ALA 61 GLY 62 ASP 63 ARG 64 LEU 65 ILE 66 GLU 67 VAL 68 ASN 69 GLY 70 VAL 71 ASP 72 LEU 73 ALA 74 GLY 75 LYS 76 SER 77 GLN 78 GLU 79 GLU 80 VAL 81 VAL 82 SER 83 LEU 84 LEU 85 ARG 86 SER 87 THR 88 LYS 89 MET 90 GLU 91 GLY 92 THR 93 VAL 94 SER 95 LEU 96 LEU 97 VAL 98 PHE 99 ARG 100 GLN 101 GLU 102 GLU 103 ALA 104 PHE 105 HIS 106 PRO 107 ARG 108 GLU 109 MET 110 ASN 111 ALA 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 16520 hPar-3_PDZ2 89.19 121 96.97 98.99 7.88e-61 PDB 2KOJ "Solution Structure Of Mouse Par-3 Pdz2 (Residues 450-558)" 100.00 111 100.00 100.00 1.86e-72 PDB 2KOM "Solution Structure Of Humar Par-3b Pdz2 (Residues 451-549)" 89.19 121 96.97 98.99 7.88e-61 PDB 2OGP "Solution Structure Of The Second Pdz Domain Of Par-3" 87.39 97 98.97 100.00 2.79e-59 REF XP_011836158 "PREDICTED: partitioning defective 3 homolog, partial [Mandrillus leucophaeus]" 97.30 434 97.22 100.00 5.37e-66 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 $mPar3_PDZ2 Mouse 10090 Eukaryota Metazoa Mus musculus Par-3 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 $mPar3_PDZ2 'recombinant technology' . Escherichia coli SG130099[pREP4] pQE30-8HT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.0 mM Par3 PDZ2(450-558) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mPar3_PDZ2 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPSCAN _Saveframe_category software _Name SPSCAN _Version 1.1.0 loop_ _Vendor _Address _Electronic_address 'R.W. Glaser' . . 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_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 600 _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 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample 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' 54 . mM pH 7.0 . 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_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'mPar3 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 3 3 VAL H H 8.131 0.02 1 2 3 3 VAL C C 174.788 0.1 1 3 3 3 VAL N N 121.492 0.1 1 4 4 4 TYR H H 8.164 0.02 1 5 4 4 TYR HD1 H 7.095 0.02 1 6 4 4 TYR HD2 H 7.095 0.02 1 7 4 4 TYR HE1 H 6.811 0.02 1 8 4 4 TYR HE2 H 6.811 0.02 1 9 4 4 TYR C C 175.928 0.1 1 10 4 4 TYR CD1 C 133.344 0.1 1 11 4 4 TYR CE1 C 118.584 0.1 1 12 4 4 TYR N N 123.035 0.1 1 13 7 7 LYS HA H 4.411 0.02 1 14 7 7 LYS HB2 H 1.832 0.02 2 15 7 7 LYS HE2 H 3.014 0.02 2 16 7 7 LYS CA C 56.343 0.1 1 17 7 7 LYS CB C 33.404 0.1 1 18 7 7 LYS CE C 42.413 0.1 1 19 8 8 LYS H H 8.288 0.02 1 20 8 8 LYS HA H 4.481 0.02 1 21 8 8 LYS HB2 H 1.773 0.02 2 22 8 8 LYS HE2 H 2.969 0.02 2 23 8 8 LYS C C 176.497 0.1 1 24 8 8 LYS CA C 56.266 0.1 1 25 8 8 LYS CB C 33.614 0.1 1 26 8 8 LYS CE C 42.377 0.1 1 27 8 8 LYS N N 122.557 0.1 1 28 9 9 VAL H H 8.317 0.02 1 29 9 9 VAL HA H 4.329 0.02 1 30 9 9 VAL HB H 2.148 0.02 1 31 9 9 VAL HG2 H 0.992 0.02 2 32 9 9 VAL C C 176.430 0.1 1 33 9 9 VAL CA C 62.222 0.1 1 34 9 9 VAL CB C 33.573 0.1 1 35 9 9 VAL CG2 C 21.068 0.1 1 36 9 9 VAL N N 121.039 0.1 1 37 10 10 GLY H H 8.352 0.02 1 38 10 10 GLY HA2 H 3.918 0.02 2 39 10 10 GLY HA3 H 4.116 0.02 2 40 10 10 GLY C C 176.112 0.1 1 41 10 10 GLY CA C 45.870 0.1 1 42 10 10 GLY N N 111.913 0.1 1 43 11 11 LYS H H 8.072 0.02 1 44 11 11 LYS HA H 4.645 0.02 1 45 11 11 LYS HB2 H 1.631 0.02 2 46 11 11 LYS HD2 H 1.607 0.02 2 47 11 11 LYS HE2 H 2.901 0.02 2 48 11 11 LYS HG2 H 1.308 0.02 2 49 11 11 LYS C C 172.391 0.1 1 50 11 11 LYS CA C 55.161 0.1 1 51 11 11 LYS CB C 36.391 0.1 1 52 11 11 LYS CD C 29.890 0.1 1 53 11 11 LYS CE C 42.406 0.1 1 54 11 11 LYS CG C 24.476 0.1 1 55 11 11 LYS N N 119.914 0.1 1 56 12 12 ARG H H 8.452 0.02 1 57 12 12 ARG HA H 5.478 0.02 1 58 12 12 ARG HB2 H 1.750 0.02 2 59 12 12 ARG HB3 H 1.770 0.02 2 60 12 12 ARG HD2 H 3.255 0.02 2 61 12 12 ARG HD3 H 3.174 0.02 2 62 12 12 ARG HG2 H 1.877 0.02 2 63 12 12 ARG HG3 H 1.558 0.02 2 64 12 12 ARG C C 174.386 0.1 1 65 12 12 ARG CA C 55.110 0.1 1 66 12 12 ARG CB C 32.560 0.1 1 67 12 12 ARG CD C 44.159 0.1 1 68 12 12 ARG CG C 28.595 0.1 1 69 12 12 ARG N N 121.814 0.1 1 70 13 13 LEU H H 8.967 0.02 1 71 13 13 LEU HA H 4.715 0.02 1 72 13 13 LEU HB2 H 1.386 0.02 2 73 13 13 LEU HD1 H 0.744 0.02 2 74 13 13 LEU C C 176.363 0.1 1 75 13 13 LEU CA C 54.857 0.1 1 76 13 13 LEU CB C 45.541 0.1 1 77 13 13 LEU CD1 C 25.471 0.1 1 78 13 13 LEU N N 123.049 0.1 1 79 14 14 ASN H H 8.574 0.02 1 80 14 14 ASN HA H 5.454 0.02 1 81 14 14 ASN HB2 H 2.586 0.02 2 82 14 14 ASN HB3 H 2.718 0.02 2 83 14 14 ASN HD21 H 7.322 0.02 2 84 14 14 ASN HD22 H 6.758 0.02 2 85 14 14 ASN C C 174.402 0.1 1 86 14 14 ASN CA C 52.725 0.1 1 87 14 14 ASN CB C 40.455 0.1 1 88 14 14 ASN N N 121.406 0.1 1 89 14 14 ASN ND2 N 111.514 0.1 1 90 15 15 ILE H H 9.012 0.02 1 91 15 15 ILE HA H 4.012 0.02 1 92 15 15 ILE HB H 1.503 0.02 1 93 15 15 ILE HD1 H 0.608 0.02 1 94 15 15 ILE HG12 H 0.754 0.02 2 95 15 15 ILE HG13 H 1.365 0.02 2 96 15 15 ILE HG2 H 0.783 0.02 1 97 15 15 ILE C C 174.469 0.1 1 98 15 15 ILE CA C 61.253 0.1 1 99 15 15 ILE CB C 42.721 0.1 1 100 15 15 ILE CD1 C 14.556 0.1 1 101 15 15 ILE CG1 C 28.293 0.1 1 102 15 15 ILE CG2 C 17.149 0.1 1 103 15 15 ILE N N 126.072 0.1 1 104 16 16 GLN H H 7.606 0.02 1 105 16 16 GLN HA H 5.360 0.02 1 106 16 16 GLN HB2 H 2.043 0.02 2 107 16 16 GLN HB3 H 1.843 0.02 2 108 16 16 GLN HE21 H 7.436 0.02 2 109 16 16 GLN HE22 H 6.853 0.02 2 110 16 16 GLN HG2 H 2.271 0.02 2 111 16 16 GLN C C 173.615 0.1 1 112 16 16 GLN CA C 54.873 0.1 1 113 16 16 GLN CB C 30.420 0.1 1 114 16 16 GLN CG C 34.305 0.1 1 115 16 16 GLN N N 126.421 0.1 1 116 16 16 GLN NE2 N 111.966 0.1 1 117 17 17 LEU H H 8.784 0.02 1 118 17 17 LEU HA H 4.833 0.02 1 119 17 17 LEU HB2 H 1.680 0.02 2 120 17 17 LEU HB3 H 1.257 0.02 2 121 17 17 LEU HD1 H 0.913 0.02 2 122 17 17 LEU HG H 0.481 0.02 1 123 17 17 LEU C C 174.671 0.1 1 124 17 17 LEU CA C 52.812 0.1 1 125 17 17 LEU CB C 45.958 0.1 1 126 17 17 LEU CD1 C 23.777 0.1 1 127 17 17 LEU CG C 27.277 0.1 1 128 17 17 LEU N N 122.040 0.1 1 129 18 18 LYS H H 8.821 0.02 1 130 18 18 LYS HA H 4.762 0.02 1 131 18 18 LYS HB2 H 1.741 0.02 2 132 18 18 LYS HB3 H 1.624 0.02 2 133 18 18 LYS HE2 H 2.946 0.02 2 134 18 18 LYS HG2 H 1.143 0.02 2 135 18 18 LYS HG3 H 1.252 0.02 2 136 18 18 LYS C C 174.989 0.1 1 137 18 18 LYS CA C 55.187 0.1 1 138 18 18 LYS CB C 33.291 0.1 1 139 18 18 LYS CE C 42.180 0.1 1 140 18 18 LYS CG C 24.906 0.1 1 141 18 18 LYS N N 123.789 0.1 1 142 19 19 LYS H H 8.652 0.02 1 143 19 19 LYS HA H 3.873 0.02 1 144 19 19 LYS HB2 H 1.396 0.02 2 145 19 19 LYS HB3 H 2.125 0.02 2 146 19 19 LYS HD3 H 1.534 0.02 2 147 19 19 LYS HE2 H 2.956 0.02 2 148 19 19 LYS HG3 H 1.140 0.02 2 149 19 19 LYS C C 175.894 0.1 1 150 19 19 LYS CA C 57.611 0.1 1 151 19 19 LYS CB C 33.386 0.1 1 152 19 19 LYS CD C 30.100 0.1 1 153 19 19 LYS CE C 42.648 0.1 1 154 19 19 LYS CG C 26.374 0.1 1 155 19 19 LYS N N 127.141 0.1 1 156 20 20 GLY H H 7.871 0.02 1 157 20 20 GLY HA2 H 3.951 0.02 2 158 20 20 GLY HA3 H 4.671 0.02 2 159 20 20 GLY C C 175.224 0.1 1 160 20 20 GLY CA C 44.663 0.1 1 161 20 20 GLY N N 116.090 0.1 1 162 21 21 THR HA H 4.035 0.02 1 163 21 21 THR HB H 4.306 0.02 1 164 21 21 THR HG2 H 1.333 0.02 1 165 21 21 THR CA C 64.923 0.1 1 166 21 21 THR CB C 68.807 0.1 1 167 21 21 THR CG2 C 22.422 0.1 1 168 22 22 GLU H H 8.385 0.02 1 169 22 22 GLU HA H 4.436 0.02 1 170 22 22 GLU HB2 H 1.864 0.02 2 171 22 22 GLU HB3 H 2.148 0.02 2 172 22 22 GLU HG2 H 2.242 0.02 2 173 22 22 GLU HG3 H 2.296 0.02 2 174 22 22 GLU C C 176.414 0.1 1 175 22 22 GLU CA C 56.714 0.1 1 176 22 22 GLU CB C 30.242 0.1 1 177 22 22 GLU CG C 36.895 0.1 1 178 22 22 GLU N N 118.460 0.1 1 179 23 23 GLY H H 7.812 0.02 1 180 23 23 GLY HA2 H 4.540 0.02 2 181 23 23 GLY HA3 H 3.772 0.02 2 182 23 23 GLY C C 176.447 0.1 1 183 23 23 GLY CA C 44.663 0.1 1 184 23 23 GLY N N 105.642 0.1 1 185 24 24 LEU HA H 4.270 0.02 1 186 24 24 LEU HB2 H 1.562 0.02 2 187 24 24 LEU HB3 H 1.820 0.02 2 188 24 24 LEU HD1 H 0.864 0.02 2 189 24 24 LEU HD2 H 1.005 0.02 2 190 24 24 LEU CA C 57.666 0.1 1 191 24 24 LEU CB C 42.413 0.1 1 192 24 24 LEU CD1 C 23.100 0.1 1 193 24 24 LEU CD2 C 26.860 0.1 1 194 25 25 GLY H H 9.033 0.02 1 195 25 25 GLY HA2 H 4.088 0.02 2 196 25 25 GLY HA3 H 4.551 0.02 2 197 25 25 GLY C C 179.246 0.1 1 198 25 25 GLY CA C 47.618 0.1 1 199 25 25 GLY N N 104.941 0.1 1 200 26 26 PHE H H 7.586 0.02 1 201 26 26 PHE HA H 5.465 0.02 1 202 26 26 PHE HB2 H 3.297 0.02 2 203 26 26 PHE HB3 H 2.996 0.02 2 204 26 26 PHE HD1 H 6.943 0.02 1 205 26 26 PHE HD2 H 6.943 0.02 1 206 26 26 PHE HE1 H 6.946 0.02 1 207 26 26 PHE HE2 H 6.946 0.02 1 208 26 26 PHE HZ H 6.971 0.02 1 209 26 26 PHE C C 175.525 0.1 1 210 26 26 PHE CA C 56.640 0.1 1 211 26 26 PHE CB C 41.426 0.1 1 212 26 26 PHE CD1 C 132.826 0.1 1 213 26 26 PHE CE1 C 130.496 0.1 1 214 26 26 PHE CZ C 128.942 0.1 1 215 26 26 PHE N N 115.363 0.1 1 216 27 27 SER H H 8.929 0.02 1 217 27 27 SER HA H 5.157 0.02 1 218 27 27 SER HB2 H 3.947 0.02 2 219 27 27 SER HB3 H 4.106 0.02 2 220 27 27 SER C C 171.654 0.1 1 221 27 27 SER CA C 55.022 0.1 1 222 27 27 SER CB C 66.845 0.1 1 223 27 27 SER N N 116.332 0.1 1 224 28 28 ILE H H 8.797 0.02 1 225 28 28 ILE HA H 5.688 0.02 1 226 28 28 ILE HB H 2.046 0.02 1 227 28 28 ILE HD1 H 0.863 0.02 1 228 28 28 ILE HG12 H 1.429 0.02 2 229 28 28 ILE HG13 H 1.095 0.02 2 230 28 28 ILE HG2 H 0.967 0.02 1 231 28 28 ILE C C 175.224 0.1 1 232 28 28 ILE CA C 59.661 0.1 1 233 28 28 ILE CB C 42.721 0.1 1 234 28 28 ILE CD1 C 14.971 0.1 1 235 28 28 ILE CG1 C 25.132 0.1 1 236 28 28 ILE CG2 C 19.091 0.1 1 237 28 28 ILE N N 114.517 0.1 1 238 29 29 THR H H 9.062 0.02 1 239 29 29 THR HA H 4.729 0.02 1 240 29 29 THR HB H 4.194 0.02 1 241 29 29 THR C C 174.905 0.1 1 242 29 29 THR CA C 60.742 0.1 1 243 29 29 THR CB C 70.236 0.1 1 244 29 29 THR N N 114.062 0.1 1 245 30 30 SER H H 8.155 0.02 1 246 30 30 SER HA H 5.298 0.02 1 247 30 30 SER HB2 H 3.924 0.02 2 248 30 30 SER HB3 H 3.843 0.02 2 249 30 30 SER C C 171.654 0.1 1 250 30 30 SER CA C 57.338 0.1 1 251 30 30 SER CB C 65.704 0.1 1 252 30 30 SER N N 116.653 0.1 1 253 31 31 ARG H H 8.633 0.02 1 254 31 31 ARG HA H 4.521 0.02 1 255 31 31 ARG HB2 H 1.949 0.02 2 256 31 31 ARG HB3 H 1.773 0.02 2 257 31 31 ARG HD2 H 3.107 0.02 2 258 31 31 ARG HD3 H 2.993 0.02 2 259 31 31 ARG HG2 H 1.622 0.02 2 260 31 31 ARG C C 174.352 0.1 1 261 31 31 ARG CA C 55.993 0.1 1 262 31 31 ARG CB C 32.439 0.1 1 263 31 31 ARG CD C 43.722 0.1 1 264 31 31 ARG CG C 27.507 0.1 1 265 31 31 ARG N N 121.933 0.1 1 266 32 32 ASP H H 8.365 0.02 1 267 32 32 ASP HA H 4.669 0.02 1 268 32 32 ASP HB2 H 2.652 0.02 2 269 32 32 ASP HB3 H 2.790 0.02 2 270 32 32 ASP C C 175.157 0.1 1 271 32 32 ASP CA C 54.823 0.1 1 272 32 32 ASP CB C 41.596 0.1 1 273 32 32 ASP N N 120.912 0.1 1 274 33 33 VAL H H 8.149 0.02 1 275 33 33 VAL HA H 4.270 0.02 1 276 33 33 VAL HB H 2.184 0.02 1 277 33 33 VAL HG2 H 0.984 0.02 2 278 33 33 VAL C C 176.179 0.1 1 279 33 33 VAL CA C 62.467 0.1 1 280 33 33 VAL CB C 33.347 0.1 1 281 33 33 VAL CG2 C 20.386 0.1 1 282 33 33 VAL N N 119.149 0.1 1 283 34 34 THR H H 8.276 0.02 1 284 34 34 THR HA H 4.428 0.02 1 285 34 34 THR HB H 4.227 0.02 1 286 34 34 THR HG2 H 1.241 0.02 1 287 34 34 THR C C 176.481 0.1 1 288 34 34 THR CA C 62.221 0.1 1 289 34 34 THR CB C 70.236 0.1 1 290 34 34 THR CG2 C 21.632 0.1 1 291 34 34 THR N N 116.277 0.1 1 292 35 35 ILE H H 8.129 0.02 1 293 35 35 ILE C C 175.006 0.1 1 294 35 35 ILE N N 122.153 0.1 1 295 36 36 GLY HA2 H 3.895 0.02 2 296 36 36 GLY HA3 H 4.118 0.02 2 297 36 36 GLY CA C 45.581 0.1 1 298 37 37 GLY H H 8.253 0.02 1 299 37 37 GLY HA2 H 4.012 0.02 2 300 37 37 GLY C C 174.956 0.1 1 301 37 37 GLY CA C 45.537 0.1 1 302 37 37 GLY N N 108.339 0.1 1 303 38 38 SER H H 8.147 0.02 1 304 38 38 SER HA H 4.588 0.02 1 305 38 38 SER HB2 H 3.813 0.02 2 306 38 38 SER HB3 H 3.985 0.02 2 307 38 38 SER C C 173.866 0.1 1 308 38 38 SER CA C 58.019 0.1 1 309 38 38 SER CB C 64.958 0.1 1 310 38 38 SER N N 114.987 0.1 1 311 39 39 ALA H H 8.486 0.02 1 312 39 39 ALA HA H 4.811 0.02 1 313 39 39 ALA C C 173.732 0.1 1 314 39 39 ALA CA C 50.931 0.1 1 315 39 39 ALA N N 127.845 0.1 1 316 40 40 PRO HA H 4.337 0.02 1 317 40 40 PRO HB2 H 1.656 0.02 2 318 40 40 PRO HB3 H 1.972 0.02 2 319 40 40 PRO HD2 H 3.424 0.02 2 320 40 40 PRO HD3 H 3.562 0.02 2 321 40 40 PRO CA C 62.974 0.1 1 322 40 40 PRO CB C 32.864 0.1 1 323 40 40 PRO CD C 51.180 0.1 1 324 41 41 ILE H H 8.633 0.02 1 325 41 41 ILE HA H 4.493 0.02 1 326 41 41 ILE HB H 1.901 0.02 1 327 41 41 ILE HD1 H 0.815 0.02 1 328 41 41 ILE HG12 H 1.523 0.02 2 329 41 41 ILE HG13 H 1.523 0.02 2 330 41 41 ILE HG2 H 0.964 0.02 1 331 41 41 ILE C C 174.604 0.1 1 332 41 41 ILE CA C 59.230 0.1 1 333 41 41 ILE CB C 38.837 0.1 1 334 41 41 ILE CD1 C 12.087 0.1 1 335 41 41 ILE CG1 C 27.485 0.1 1 336 41 41 ILE CG2 C 19.414 0.1 1 337 41 41 ILE N N 121.922 0.1 1 338 42 42 TYR H H 8.841 0.02 1 339 42 42 TYR HA H 5.477 0.02 1 340 42 42 TYR HB2 H 2.500 0.02 2 341 42 42 TYR HB3 H 2.738 0.02 2 342 42 42 TYR HD1 H 6.979 0.02 1 343 42 42 TYR HD2 H 6.979 0.02 1 344 42 42 TYR HE1 H 6.823 0.02 1 345 42 42 TYR HE2 H 6.823 0.02 1 346 42 42 TYR C C 175.509 0.1 1 347 42 42 TYR CA C 56.080 0.1 1 348 42 42 TYR CB C 42.721 0.1 1 349 42 42 TYR CD1 C 133.603 0.1 1 350 42 42 TYR CE1 C 118.066 0.1 1 351 42 42 TYR N N 123.501 0.1 1 352 43 43 VAL H H 9.092 0.02 1 353 43 43 VAL HA H 4.226 0.02 1 354 43 43 VAL HB H 2.291 0.02 1 355 43 43 VAL HG2 H 0.796 0.02 2 356 43 43 VAL C C 176.380 0.1 1 357 43 43 VAL CA C 63.836 0.1 1 358 43 43 VAL CB C 32.162 0.1 1 359 43 43 VAL CG2 C 21.858 0.1 1 360 43 43 VAL N N 120.181 0.1 1 361 44 44 LYS H H 9.491 0.02 1 362 44 44 LYS HA H 4.324 0.02 1 363 44 44 LYS HB2 H 1.972 0.02 2 364 44 44 LYS HB3 H 1.325 0.02 2 365 44 44 LYS HD2 H 1.625 0.02 2 366 44 44 LYS HE2 H 2.980 0.02 2 367 44 44 LYS C C 176.397 0.1 1 368 44 44 LYS CA C 57.611 0.1 1 369 44 44 LYS CB C 33.010 0.1 1 370 44 44 LYS CD C 29.449 0.1 1 371 44 44 LYS CE C 42.293 0.1 1 372 44 44 LYS N N 134.68 0.1 1 373 45 45 ASN H H 7.392 0.02 1 374 45 45 ASN HA H 4.962 0.02 1 375 45 45 ASN HB2 H 2.538 0.02 2 376 45 45 ASN HB3 H 2.664 0.02 2 377 45 45 ASN HD21 H 7.583 0.02 2 378 45 45 ASN HD22 H 6.908 0.02 2 379 45 45 ASN C C 174.352 0.1 1 380 45 45 ASN CA C 52.552 0.1 1 381 45 45 ASN CB C 42.074 0.1 1 382 45 45 ASN N N 112.003 0.1 1 383 45 45 ASN ND2 N 112.968 0.1 1 384 46 46 ILE H H 8.583 0.02 1 385 46 46 ILE HA H 4.406 0.02 1 386 46 46 ILE HB H 2.085 0.02 1 387 46 46 ILE HD1 H 0.448 0.02 1 388 46 46 ILE HG12 H 1.440 0.02 2 389 46 46 ILE HG13 H 1.440 0.02 2 390 46 46 ILE HG2 H 0.976 0.02 1 391 46 46 ILE C C 173.045 0.1 1 392 46 46 ILE CA C 58.906 0.1 1 393 46 46 ILE CB C 35.923 0.1 1 394 46 46 ILE CD1 C 10.677 0.1 1 395 46 46 ILE CG1 C 26.212 0.1 1 396 46 46 ILE CG2 C 17.496 0.1 1 397 46 46 ILE N N 121.914 0.1 1 398 47 47 LEU H H 8.062 0.02 1 399 47 47 LEU HA H 4.469 0.02 1 400 47 47 LEU HB2 H 1.558 0.02 2 401 47 47 LEU HB3 H 1.849 0.02 2 402 47 47 LEU C C 176.162 0.1 1 403 47 47 LEU CA C 54.168 0.1 1 404 47 47 LEU CB C 40.249 0.1 1 405 47 47 LEU N N 128.956 0.1 1 406 48 48 PRO HA H 4.377 0.02 1 407 48 48 PRO HB2 H 1.996 0.02 2 408 48 48 PRO HB3 H 2.375 0.02 2 409 48 48 PRO HD2 H 3.786 0.02 2 410 48 48 PRO HD3 H 3.786 0.02 2 411 48 48 PRO HG2 H 2.054 0.02 2 412 48 48 PRO HG3 H 2.054 0.02 2 413 48 48 PRO CA C 64.409 0.1 1 414 48 48 PRO CB C 32.275 0.1 1 415 48 48 PRO CD C 50.490 0.1 1 416 48 48 PRO CG C 27.616 0.1 1 417 49 49 ARG H H 7.177 0.02 1 418 49 49 ARG HA H 4.572 0.02 1 419 49 49 ARG HB2 H 1.779 0.02 2 420 49 49 ARG HD2 H 3.240 0.02 2 421 49 49 ARG HG2 H 1.595 0.02 2 422 49 49 ARG C C 176.062 0.1 1 423 49 49 ARG CA C 54.754 0.1 1 424 49 49 ARG CB C 33.460 0.1 1 425 49 49 ARG CD C 44.038 0.1 1 426 49 49 ARG CG C 26.860 0.1 1 427 49 49 ARG N N 114.299 0.1 1 428 50 50 GLY H H 8.390 0.02 1 429 50 50 GLY HA2 H 4.380 0.02 2 430 50 50 GLY HA3 H 3.511 0.02 2 431 50 50 GLY C C 174.888 0.1 1 432 50 50 GLY CA C 44.026 0.1 1 433 50 50 GLY N N 108.532 0.1 1 434 51 51 ALA H H 7.853 0.02 1 435 51 51 ALA HA H 4.217 0.02 1 436 51 51 ALA HB H 1.714 0.02 1 437 51 51 ALA C C 174.637 0.1 1 438 51 51 ALA CA C 55.250 0.1 1 439 51 51 ALA CB C 20.062 0.1 1 440 51 51 ALA N N 118.584 0.1 1 441 52 52 ALA H H 8.647 0.02 1 442 52 52 ALA HA H 4.277 0.02 1 443 52 52 ALA HB H 1.597 0.02 1 444 52 52 ALA C C 181.257 0.1 1 445 52 52 ALA CA C 55.923 0.1 1 446 52 52 ALA CB C 18.501 0.1 1 447 52 52 ALA N N 118.608 0.1 1 448 53 53 ILE H H 9.711 0.02 1 449 53 53 ILE HA H 4.106 0.02 1 450 53 53 ILE HB H 2.030 0.02 1 451 53 53 ILE HD1 H 0.921 0.02 1 452 53 53 ILE HG12 H 1.275 0.02 2 453 53 53 ILE HG13 H 1.489 0.02 2 454 53 53 ILE HG2 H 1.015 0.02 1 455 53 53 ILE C C 181.928 0.1 1 456 53 53 ILE CA C 63.990 0.1 1 457 53 53 ILE CB C 37.218 0.1 1 458 53 53 ILE CD1 C 14.438 0.1 1 459 53 53 ILE CG1 C 30.420 0.1 1 460 53 53 ILE CG2 C 16.825 0.1 1 461 53 53 ILE N N 124.170 0.1 1 462 54 54 GLN H H 7.098 0.02 1 463 54 54 GLN HA H 4.094 0.02 1 464 54 54 GLN HB2 H 2.183 0.02 2 465 54 54 GLN HE21 H 7.524 0.02 2 466 54 54 GLN HE22 H 6.887 0.02 2 467 54 54 GLN HG2 H 2.488 0.02 2 468 54 54 GLN HG3 H 2.647 0.02 2 469 54 54 GLN C C 176.397 0.1 1 470 54 54 GLN CA C 58.686 0.1 1 471 54 54 GLN CB C 28.944 0.1 1 472 54 54 GLN CG C 34.390 0.1 1 473 54 54 GLN N N 122.393 0.1 1 474 54 54 GLN NE2 N 112.000 0.1 1 475 55 55 ASP H H 7.938 0.02 1 476 55 55 ASP HA H 4.499 0.02 1 477 55 55 ASP HB2 H 2.558 0.02 2 478 55 55 ASP HB3 H 2.858 0.02 2 479 55 55 ASP C C 177.821 0.1 1 480 55 55 ASP CA C 57.010 0.1 1 481 55 55 ASP CB C 44.340 0.1 1 482 55 55 ASP N N 118.410 0.1 1 483 56 56 GLY H H 7.811 0.02 1 484 56 56 GLY HA2 H 3.854 0.02 2 485 56 56 GLY HA3 H 4.125 0.02 2 486 56 56 GLY C C 177.821 0.1 1 487 56 56 GLY CA C 46.677 0.1 1 488 56 56 GLY N N 103.288 0.1 1 489 57 57 ARG H H 7.861 0.02 1 490 57 57 ARG HA H 4.302 0.02 1 491 57 57 ARG HB2 H 1.574 0.02 2 492 57 57 ARG HB3 H 1.944 0.02 2 493 57 57 ARG HD2 H 3.134 0.02 2 494 57 57 ARG HD3 H 3.433 0.02 2 495 57 57 ARG HG2 H 1.726 0.02 2 496 57 57 ARG C C 172.928 0.1 1 497 57 57 ARG CA C 58.874 0.1 1 498 57 57 ARG CB C 33.658 0.1 1 499 57 57 ARG CD C 44.438 0.1 1 500 57 57 ARG CG C 27.503 0.1 1 501 57 57 ARG N N 118.579 0.1 1 502 58 58 LEU H H 9.387 0.02 1 503 58 58 LEU HA H 3.712 0.02 1 504 58 58 LEU HB2 H 1.249 0.02 2 505 58 58 LEU HB3 H 1.421 0.02 2 506 58 58 LEU HD1 H 0.710 0.02 2 507 58 58 LEU HD2 H -0.124 0.02 2 508 58 58 LEU HG H 1.333 0.02 1 509 58 58 LEU C C 177.201 0.1 1 510 58 58 LEU CA C 55.757 0.1 1 511 58 58 LEU CB C 44.340 0.1 1 512 58 58 LEU CD1 C 24.664 0.1 1 513 58 58 LEU CD2 C 25.471 0.1 1 514 58 58 LEU CG C 26.653 0.1 1 515 58 58 LEU N N 123.992 0.1 1 516 59 59 LYS H H 8.348 0.02 1 517 59 59 LYS HA H 4.594 0.02 1 518 59 59 LYS HB2 H 1.640 0.02 2 519 59 59 LYS HB3 H 1.712 0.02 2 520 59 59 LYS HD2 H 1.354 0.02 2 521 59 59 LYS HD3 H 1.354 0.02 2 522 59 59 LYS HE2 H 2.947 0.02 2 523 59 59 LYS C C 174.788 0.1 1 524 59 59 LYS CA C 54.361 0.1 1 525 59 59 LYS CB C 37.016 0.1 1 526 59 59 LYS CD C 29.535 0.1 1 527 59 59 LYS CE C 42.631 0.1 1 528 59 59 LYS N N 123.447 0.1 1 529 60 60 ALA H H 8.502 0.02 1 530 60 60 ALA HA H 3.680 0.02 1 531 60 60 ALA HB H 1.351 0.02 1 532 60 60 ALA C C 175.894 0.1 1 533 60 60 ALA CA C 53.708 0.1 1 534 60 60 ALA CB C 18.120 0.1 1 535 60 60 ALA N N 123.185 0.1 1 536 61 61 GLY H H 9.036 0.02 1 537 61 61 GLY HA2 H 3.573 0.02 2 538 61 61 GLY HA3 H 4.477 0.02 2 539 61 61 GLY C C 179.112 0.1 1 540 61 61 GLY CA C 44.987 0.1 1 541 61 61 GLY N N 112.570 0.1 1 542 62 62 ASP H H 7.905 0.02 1 543 62 62 ASP HA H 4.695 0.02 1 544 62 62 ASP HB2 H 2.658 0.02 2 545 62 62 ASP HB3 H 2.254 0.02 2 546 62 62 ASP CA C 56.245 0.1 1 547 62 62 ASP CB C 40.896 0.1 1 548 62 62 ASP N N 123.554 0.1 1 549 63 63 ARG H H 8.849 0.02 1 550 63 63 ARG HA H 4.692 0.02 1 551 63 63 ARG HB2 H 1.924 0.02 2 552 63 63 ARG HB3 H 2.148 0.02 2 553 63 63 ARG HD2 H 2.909 0.02 2 554 63 63 ARG HD3 H 3.138 0.02 2 555 63 63 ARG HG2 H 1.218 0.02 2 556 63 63 ARG HG3 H 1.218 0.02 2 557 63 63 ARG CA C 55.305 0.1 1 558 63 63 ARG CB C 32.686 0.1 1 559 63 63 ARG CD C 44.340 0.1 1 560 63 63 ARG CG C 27.277 0.1 1 561 63 63 ARG N N 123.554 0.1 1 562 64 64 LEU H H 8.834 0.02 1 563 64 64 LEU HA H 4.352 0.02 1 564 64 64 LEU HB2 H 1.255 0.02 2 565 64 64 LEU HB3 H 1.456 0.02 2 566 64 64 LEU HD1 H 1.516 0.02 2 567 64 64 LEU HD2 H 0.701 0.02 2 568 64 64 LEU HG H 1.514 0.02 1 569 64 64 LEU C C 176.514 0.1 1 570 64 64 LEU CA C 55.819 0.1 1 571 64 64 LEU CB C 42.721 0.1 1 572 64 64 LEU CD1 C 28.067 0.1 1 573 64 64 LEU CD2 C 25.584 0.1 1 574 64 64 LEU CG C 28.067 0.1 1 575 64 64 LEU N N 127.954 0.1 1 576 65 65 ILE H H 9.054 0.02 1 577 65 65 ILE HA H 4.329 0.02 1 578 65 65 ILE HB H 1.738 0.02 1 579 65 65 ILE HD1 H 0.681 0.02 1 580 65 65 ILE HG12 H 1.269 0.02 2 581 65 65 ILE HG13 H 1.269 0.02 2 582 65 65 ILE HG2 H 0.970 0.02 1 583 65 65 ILE C C 174.637 0.1 1 584 65 65 ILE CA C 61.974 0.1 1 585 65 65 ILE CB C 38.513 0.1 1 586 65 65 ILE CD1 C 11.584 0.1 1 587 65 65 ILE CG1 C 26.860 0.1 1 588 65 65 ILE CG2 C 18.245 0.1 1 589 65 65 ILE N N 123.041 0.1 1 590 66 66 GLU H H 7.640 0.02 1 591 66 66 GLU HA H 5.290 0.02 1 592 66 66 GLU HB2 H 1.927 0.02 2 593 66 66 GLU HB3 H 2.066 0.02 2 594 66 66 GLU HG2 H 1.625 0.02 2 595 66 66 GLU HG3 H 1.625 0.02 2 596 66 66 GLU C C 176.632 0.1 1 597 66 66 GLU CA C 55.181 0.1 1 598 66 66 GLU CB C 35.932 0.1 1 599 66 66 GLU CG C 36.050 0.1 1 600 66 66 GLU N N 116.089 0.1 1 601 67 67 VAL H H 7.907 0.02 1 602 67 67 VAL HA H 4.735 0.02 1 603 67 67 VAL HB H 1.892 0.02 1 604 67 67 VAL HG1 H 0.945 0.02 2 605 67 67 VAL HG2 H 0.811 0.02 2 606 67 67 VAL C C 175.944 0.1 1 607 67 67 VAL CA C 61.170 0.1 1 608 67 67 VAL CB C 35.069 0.1 1 609 67 67 VAL CG1 C 22.116 0.1 1 610 67 67 VAL CG2 C 21.498 0.1 1 611 67 67 VAL N N 119.587 0.1 1 612 68 68 ASN H H 10.001 0.02 1 613 68 68 ASN HA H 4.568 0.02 1 614 68 68 ASN HB2 H 2.972 0.02 2 615 68 68 ASN HB3 H 3.203 0.02 2 616 68 68 ASN HD21 H 7.627 0.02 2 617 68 68 ASN HD22 H 6.749 0.02 2 618 68 68 ASN C C 175.592 0.1 1 619 68 68 ASN CA C 54.051 0.1 1 620 68 68 ASN CB C 36.895 0.1 1 621 68 68 ASN N N 126.499 0.1 1 622 68 68 ASN ND2 N 111.498 0.1 1 623 69 69 GLY H H 8.828 0.02 1 624 69 69 GLY HA2 H 3.731 0.02 2 625 69 69 GLY HA3 H 4.036 0.02 2 626 69 69 GLY C C 175.525 0.1 1 627 69 69 GLY CA C 45.610 0.1 1 628 69 69 GLY N N 103.301 0.1 1 629 70 70 VAL H H 8.106 0.02 1 630 70 70 VAL HA H 3.995 0.02 1 631 70 70 VAL HB H 2.383 0.02 1 632 70 70 VAL HG1 H 0.897 0.02 2 633 70 70 VAL C C 173.799 0.1 1 634 70 70 VAL CA C 62.299 0.1 1 635 70 70 VAL CB C 32.363 0.1 1 636 70 70 VAL CG1 C 21.181 0.1 1 637 70 70 VAL N N 123.440 0.1 1 638 71 71 ASP H H 8.526 0.02 1 639 71 71 ASP HA H 4.556 0.02 1 640 71 71 ASP HB2 H 2.766 0.02 2 641 71 71 ASP C C 175.240 0.1 1 642 71 71 ASP CA C 55.299 0.1 1 643 71 71 ASP CB C 42.661 0.1 1 644 71 71 ASP N N 127.351 0.1 1 645 72 72 LEU H H 7.724 0.02 1 646 72 72 LEU HA H 4.109 0.02 1 647 72 72 LEU HB3 H 1.636 0.02 2 648 72 72 LEU HD1 H 0.722 0.02 2 649 72 72 LEU HD2 H 0.768 0.02 2 650 72 72 LEU HG H 1.682 0.02 1 651 72 72 LEU C C 177.201 0.1 1 652 72 72 LEU CA C 55.139 0.1 1 653 72 72 LEU CB C 41.927 0.1 1 654 72 72 LEU CD1 C 22.469 0.1 1 655 72 72 LEU CD2 C 26.329 0.1 1 656 72 72 LEU CG C 26.977 0.1 1 657 72 72 LEU N N 123.076 0.1 1 658 73 73 ALA H H 8.463 0.02 1 659 73 73 ALA HA H 4.112 0.02 1 660 73 73 ALA HB H 1.384 0.02 1 661 73 73 ALA C C 177.436 0.1 1 662 73 73 ALA CA C 54.842 0.1 1 663 73 73 ALA CB C 18.120 0.1 1 664 73 73 ALA N N 125.470 0.1 1 665 74 74 GLY H H 8.565 0.02 1 666 74 74 GLY HA2 H 3.797 0.02 2 667 74 74 GLY HA3 H 4.153 0.02 2 668 74 74 GLY C C 179.213 0.1 1 669 74 74 GLY CA C 45.827 0.1 1 670 74 74 GLY N N 110.915 0.1 1 671 75 75 LYS H H 7.836 0.02 1 672 75 75 LYS HA H 4.654 0.02 1 673 75 75 LYS HB2 H 1.902 0.02 2 674 75 75 LYS HB3 H 1.703 0.02 2 675 75 75 LYS HD2 H 1.506 0.02 2 676 75 75 LYS HE2 H 2.945 0.02 2 677 75 75 LYS HG2 H 1.330 0.02 2 678 75 75 LYS C C 174.738 0.1 1 679 75 75 LYS CA C 55.545 0.1 1 680 75 75 LYS CB C 33.972 0.1 1 681 75 75 LYS CD C 29.126 0.1 1 682 75 75 LYS CE C 42.744 0.1 1 683 75 75 LYS CG C 26.148 0.1 1 684 75 75 LYS N N 119.863 0.1 1 685 76 76 SER H H 9.160 0.02 1 686 76 76 SER HA H 4.592 0.02 1 687 76 76 SER HB2 H 4.446 0.02 2 688 76 76 SER HB3 H 4.093 0.02 2 689 76 76 SER C C 176.564 0.1 1 690 76 76 SER CA C 57.181 0.1 1 691 76 76 SER CB C 66.028 0.1 1 692 76 76 SER N N 118.706 0.1 1 693 77 77 GLN H H 9.136 0.02 1 694 77 77 GLN HA H 3.814 0.02 1 695 77 77 GLN HB2 H 2.098 0.02 2 696 77 77 GLN HB3 H 2.256 0.02 2 697 77 77 GLN HE21 H 7.280 0.02 2 698 77 77 GLN HE22 H 6.885 0.02 2 699 77 77 GLN HG3 H 2.291 0.02 2 700 77 77 GLN C C 175.157 0.1 1 701 77 77 GLN CA C 60.525 0.1 1 702 77 77 GLN CB C 28.436 0.1 1 703 77 77 GLN CG C 34.164 0.1 1 704 77 77 GLN N N 120.824 0.1 1 705 77 77 GLN NE2 N 110.187 0.1 1 706 78 78 GLU H H 8.795 0.02 1 707 78 78 GLU HA H 3.995 0.02 1 708 78 78 GLU HB2 H 1.983 0.02 2 709 78 78 GLU HB3 H 2.099 0.02 2 710 78 78 GLU HG2 H 2.430 0.02 2 711 78 78 GLU C C 177.855 0.1 1 712 78 78 GLU CA C 60.201 0.1 1 713 78 78 GLU CB C 29.126 0.1 1 714 78 78 GLU CG C 36.859 0.1 1 715 78 78 GLU N N 117.723 0.1 1 716 79 79 GLU H H 7.882 0.02 1 717 79 79 GLU HA H 4.062 0.02 1 718 79 79 GLU HB2 H 1.978 0.02 2 719 79 79 GLU HB3 H 2.458 0.02 2 720 79 79 GLU HG2 H 2.268 0.02 2 721 79 79 GLU HG3 H 2.446 0.02 2 722 79 79 GLU C C 179.682 0.1 1 723 79 79 GLU CA C 59.591 0.1 1 724 79 79 GLU CB C 30.420 0.1 1 725 79 79 GLU CG C 37.816 0.1 1 726 79 79 GLU N N 120.881 0.1 1 727 80 80 VAL H H 8.184 0.02 1 728 80 80 VAL HA H 3.544 0.02 1 729 80 80 VAL HB H 2.230 0.02 1 730 80 80 VAL HG1 H 1.077 0.02 2 731 80 80 VAL HG2 H 0.911 0.02 2 732 80 80 VAL C C 179.816 0.1 1 733 80 80 VAL CA C 67.646 0.1 1 734 80 80 VAL CB C 31.315 0.1 1 735 80 80 VAL CG1 C 24.194 0.1 1 736 80 80 VAL CG2 C 22.078 0.1 1 737 80 80 VAL N N 121.492 0.1 1 738 81 81 VAL H H 8.641 0.02 1 739 81 81 VAL HA H 3.545 0.02 1 740 81 81 VAL HB H 2.191 0.02 1 741 81 81 VAL HG1 H 0.982 0.02 2 742 81 81 VAL HG2 H 1.115 0.02 2 743 81 81 VAL C C 177.687 0.1 1 744 81 81 VAL CA C 67.733 0.1 1 745 81 81 VAL CB C 31.715 0.1 1 746 81 81 VAL CG1 C 21.519 0.1 1 747 81 81 VAL CG2 C 23.489 0.1 1 748 81 81 VAL N N 120.552 0.1 1 749 82 82 SER H H 7.998 0.02 1 750 82 82 SER HA H 4.165 0.02 1 751 82 82 SER HB2 H 4.009 0.02 2 752 82 82 SER C C 178.827 0.1 1 753 82 82 SER CA C 62.143 0.1 1 754 82 82 SER N N 114.962 0.1 1 755 83 83 LEU H H 7.905 0.02 1 756 83 83 LEU HA H 4.154 0.02 1 757 83 83 LEU HB2 H 2.004 0.02 2 758 83 83 LEU HB3 H 1.637 0.02 2 759 83 83 LEU HG H 1.783 0.02 1 760 83 83 LEU C C 177.369 0.1 1 761 83 83 LEU CA C 58.259 0.1 1 762 83 83 LEU CB C 42.397 0.1 1 763 83 83 LEU CG C 27.183 0.1 1 764 83 83 LEU N N 123.448 0.1 1 765 84 84 LEU H H 8.124 0.02 1 766 84 84 LEU HA H 3.951 0.02 1 767 84 84 LEU HB2 H 2.046 0.02 2 768 84 84 LEU HB3 H 1.362 0.02 2 769 84 84 LEU HD2 H 0.901 0.02 2 770 84 84 LEU HG H 1.853 0.02 1 771 84 84 LEU C C 180.302 0.1 1 772 84 84 LEU CA C 58.472 0.1 1 773 84 84 LEU CB C 41.750 0.1 1 774 84 84 LEU CD2 C 24.342 0.1 1 775 84 84 LEU CG C 27.300 0.1 1 776 84 84 LEU N N 119.116 0.1 1 777 85 85 ARG H H 8.546 0.02 1 778 85 85 ARG HA H 4.211 0.02 1 779 85 85 ARG HB2 H 1.995 0.02 2 780 85 85 ARG HB3 H 1.886 0.02 2 781 85 85 ARG HD2 H 3.213 0.02 2 782 85 85 ARG HD3 H 3.213 0.02 2 783 85 85 ARG HG2 H 1.723 0.02 2 784 85 85 ARG HG3 H 1.863 0.02 2 785 85 85 ARG C C 179.883 0.1 1 786 85 85 ARG CA C 58.689 0.1 1 787 85 85 ARG CB C 31.068 0.1 1 788 85 85 ARG CD C 44.016 0.1 1 789 85 85 ARG CG C 27.831 0.1 1 790 85 85 ARG N N 119.934 0.1 1 791 86 86 SER H H 7.701 0.02 1 792 86 86 SER HA H 4.360 0.02 1 793 86 86 SER HB2 H 4.082 0.02 2 794 86 86 SER C C 177.185 0.1 1 795 86 86 SER CA C 60.036 0.1 1 796 86 86 SER CB C 64.451 0.1 1 797 86 86 SER N N 113.509 0.1 1 798 87 87 THR H H 7.404 0.02 1 799 87 87 THR HA H 4.138 0.02 1 800 87 87 THR HG2 H 1.307 0.02 1 801 87 87 THR C C 174.654 0.1 1 802 87 87 THR CA C 63.718 0.1 1 803 87 87 THR CG2 C 21.519 0.1 1 804 87 87 THR N N 117.202 0.1 1 805 88 88 LYS H H 8.704 0.02 1 806 88 88 LYS HA H 4.317 0.02 1 807 88 88 LYS HB2 H 1.785 0.02 2 808 88 88 LYS HB3 H 1.937 0.02 2 809 88 88 LYS HG2 H 1.572 0.02 2 810 88 88 LYS HG3 H 1.572 0.02 2 811 88 88 LYS C C 174.469 0.1 1 812 88 88 LYS CA C 56.421 0.1 1 813 88 88 LYS CB C 33.740 0.1 1 814 88 88 LYS CG C 24.918 0.1 1 815 88 88 LYS N N 126.740 0.1 1 816 89 89 MET H H 8.527 0.02 1 817 89 89 MET HA H 4.211 0.02 1 818 89 89 MET HB2 H 2.093 0.02 2 819 89 89 MET HG2 H 2.664 0.02 2 820 89 89 MET C C 177.285 0.1 1 821 89 89 MET CA C 57.318 0.1 1 822 89 89 MET CB C 31.392 0.1 1 823 89 89 MET CG C 32.245 0.1 1 824 89 89 MET N N 121.012 0.1 1 825 90 90 GLU H H 8.871 0.02 1 826 90 90 GLU HA H 3.942 0.02 1 827 90 90 GLU HB2 H 2.277 0.02 2 828 90 90 GLU HG2 H 2.296 0.02 2 829 90 90 GLU C C 177.419 0.1 1 830 90 90 GLU CA C 58.593 0.1 1 831 90 90 GLU CB C 28.172 0.1 1 832 90 90 GLU CG C 37.099 0.1 1 833 90 90 GLU N N 118.873 0.1 1 834 91 91 GLY H H 8.524 0.02 1 835 91 91 GLY HA2 H 3.786 0.02 2 836 91 91 GLY HA3 H 4.247 0.02 2 837 91 91 GLY C C 176.045 0.1 1 838 91 91 GLY CA C 44.663 0.1 1 839 91 91 GLY N N 108.901 0.1 1 840 92 92 THR H H 8.265 0.02 1 841 92 92 THR HA H 5.091 0.02 1 842 92 92 THR HB H 3.952 0.02 1 843 92 92 THR HG2 H 1.054 0.02 1 844 92 92 THR C C 172.794 0.1 1 845 92 92 THR CA C 61.496 0.1 1 846 92 92 THR CB C 71.073 0.1 1 847 92 92 THR CG2 C 21.726 0.1 1 848 92 92 THR N N 114.124 0.1 1 849 93 93 VAL H H 9.340 0.02 1 850 93 93 VAL HA H 4.798 0.02 1 851 93 93 VAL HB H 2.083 0.02 1 852 93 93 VAL HG1 H 1.053 0.02 2 853 93 93 VAL HG2 H 1.100 0.02 2 854 93 93 VAL C C 174.587 0.1 1 855 93 93 VAL CA C 60.643 0.1 1 856 93 93 VAL CB C 34.305 0.1 1 857 93 93 VAL CG1 C 22.028 0.1 1 858 93 93 VAL CG2 C 22.196 0.1 1 859 93 93 VAL N N 126.085 0.1 1 860 94 94 SER H H 8.763 0.02 1 861 94 94 SER HA H 5.054 0.02 1 862 94 94 SER HB2 H 3.930 0.02 2 863 94 94 SER C C 174.252 0.1 1 864 94 94 SER CA C 57.276 0.1 1 865 94 94 SER CB C 65.057 0.1 1 866 94 94 SER N N 122.156 0.1 1 867 95 95 LEU H H 9.338 0.02 1 868 95 95 LEU HA H 5.085 0.02 1 869 95 95 LEU HB2 H 1.873 0.02 2 870 95 95 LEU HB3 H 1.140 0.02 2 871 95 95 LEU HD1 H 0.653 0.02 2 872 95 95 LEU HD2 H 0.915 0.02 2 873 95 95 LEU C C 173.581 0.1 1 874 95 95 LEU CA C 53.403 0.1 1 875 95 95 LEU CB C 44.663 0.1 1 876 95 95 LEU CD1 C 26.938 0.1 1 877 95 95 LEU CD2 C 25.132 0.1 1 878 95 95 LEU N N 126.224 0.1 1 879 96 96 LEU H H 8.414 0.02 1 880 96 96 LEU HA H 5.313 0.02 1 881 96 96 LEU HB2 H 1.421 0.02 2 882 96 96 LEU HB3 H 1.785 0.02 2 883 96 96 LEU HD2 H 0.845 0.02 2 884 96 96 LEU HG H 1.348 0.02 1 885 96 96 LEU CA C 54.570 0.1 1 886 96 96 LEU CB C 44.663 0.1 1 887 96 96 LEU CD2 C 23.439 0.1 1 888 96 96 LEU CG C 28.180 0.1 1 889 96 96 LEU N N 126.572 0.1 1 890 97 97 VAL H H 9.100 0.02 1 891 97 97 VAL HA H 5.607 0.02 1 892 97 97 VAL HB H 1.999 0.02 1 893 97 97 VAL HG1 H 0.735 0.02 2 894 97 97 VAL HG2 H 0.779 0.02 2 895 97 97 VAL C C 176.296 0.1 1 896 97 97 VAL CA C 58.289 0.1 1 897 97 97 VAL CB C 35.600 0.1 1 898 97 97 VAL CG1 C 21.406 0.1 1 899 97 97 VAL CG2 C 19.232 0.1 1 900 97 97 VAL N N 120.810 0.1 1 901 98 98 PHE H H 9.341 0.02 1 902 98 98 PHE HA H 5.419 0.02 1 903 98 98 PHE HB2 H 2.914 0.02 2 904 98 98 PHE HB3 H 2.914 0.02 2 905 98 98 PHE HD1 H 7.054 0.02 1 906 98 98 PHE HD2 H 7.054 0.02 1 907 98 98 PHE HE1 H 7.244 0.02 1 908 98 98 PHE HE2 H 7.244 0.02 1 909 98 98 PHE HZ H 7.213 0.02 1 910 98 98 PHE C C 173.933 0.1 1 911 98 98 PHE CA C 56.331 0.1 1 912 98 98 PHE CB C 43.045 0.1 1 913 98 98 PHE CD1 C 131.532 0.1 1 914 98 98 PHE CE1 C 131.532 0.1 1 915 98 98 PHE CZ C 129.978 0.1 1 916 98 98 PHE N N 121.154 0.1 1 917 99 99 ARG H H 8.794 0.02 1 918 99 99 ARG HA H 4.563 0.02 1 919 99 99 ARG HB2 H 1.527 0.02 2 920 99 99 ARG HD2 H 2.818 0.02 2 921 99 99 ARG HD3 H 3.182 0.02 2 922 99 99 ARG C C 174.000 0.1 1 923 99 99 ARG CA C 54.629 0.1 1 924 99 99 ARG CB C 33.742 0.1 1 925 99 99 ARG CD C 43.148 0.1 1 926 99 99 ARG N N 131.524 0.1 1 927 100 100 GLN H H 8.631 0.02 1 928 100 100 GLN HA H 4.399 0.02 1 929 100 100 GLN HB2 H 2.088 0.02 2 930 100 100 GLN HE21 H 7.680 0.02 2 931 100 100 GLN HE22 H 6.939 0.02 2 932 100 100 GLN HG2 H 2.415 0.02 2 933 100 100 GLN C C 174.134 0.1 1 934 100 100 GLN CA C 55.945 0.1 1 935 100 100 GLN CB C 30.355 0.1 1 936 100 100 GLN CG C 34.305 0.1 1 937 100 100 GLN N N 126.346 0.1 1 938 100 100 GLN NE2 N 112.194 0.1 1 939 101 101 GLU H H 8.554 0.02 1 940 101 101 GLU HA H 4.328 0.02 1 941 101 101 GLU HB2 H 1.873 0.02 2 942 101 101 GLU HB3 H 2.001 0.02 2 943 101 101 GLU C C 175.425 0.1 1 944 101 101 GLU CA C 56.568 0.1 1 945 101 101 GLU CB C 31.356 0.1 1 946 101 101 GLU N N 123.404 0.1 1 947 102 102 GLU H H 8.451 0.02 1 948 102 102 GLU HA H 4.293 0.02 1 949 102 102 GLU HB2 H 1.925 0.02 2 950 102 102 GLU HG2 H 2.257 0.02 2 951 102 102 GLU C C 176.531 0.1 1 952 102 102 GLU CA C 56.676 0.1 1 953 102 102 GLU CB C 31.139 0.1 1 954 102 102 GLU CG C 36.761 0.1 1 955 102 102 GLU N N 121.755 0.1 1 956 103 103 ALA H H 8.351 0.02 1 957 103 103 ALA HA H 4.268 0.02 1 958 103 103 ALA HB H 1.290 0.02 1 959 103 103 ALA C C 176.028 0.1 1 960 103 103 ALA CA C 52.537 0.1 1 961 103 103 ALA CB C 19.762 0.1 1 962 103 103 ALA N N 125.211 0.1 1 963 104 104 PHE H H 8.151 0.02 1 964 104 104 PHE HA H 4.586 0.02 1 965 104 104 PHE HB2 H 3.009 0.02 2 966 104 104 PHE HD1 H 7.205 0.02 1 967 104 104 PHE HD2 H 7.205 0.02 1 968 104 104 PHE HE1 H 7.304 0.02 1 969 104 104 PHE HE2 H 7.304 0.02 1 970 104 104 PHE C C 177.000 0.1 1 971 104 104 PHE CA C 57.774 0.1 1 972 104 104 PHE CB C 39.808 0.1 1 973 104 104 PHE CD1 C 131.791 0.1 1 974 104 104 PHE CE1 C 131.791 0.1 1 975 104 104 PHE N N 119.697 0.1 1 976 105 105 HIS H H 8.156 0.02 1 977 105 105 HIS HA H 4.848 0.02 1 978 105 105 HIS HB2 H 2.946 0.02 2 979 105 105 HIS HB3 H 3.065 0.02 2 980 105 105 HIS HD2 H 7.029 0.02 1 981 105 105 HIS HE1 H 7.921 0.02 1 982 105 105 HIS C C 174.972 0.1 1 983 105 105 HIS CA C 53.844 0.1 1 984 105 105 HIS CB C 30.744 0.1 1 985 105 105 HIS CD2 C 120.397 0.1 1 986 105 105 HIS CE1 C 138.264 0.1 1 987 105 105 HIS N N 123.937 0.1 1 988 106 106 PRO HA H 4.352 0.02 1 989 106 106 PRO HB2 H 1.925 0.02 2 990 106 106 PRO HB3 H 2.312 0.02 2 991 106 106 PRO CA C 63.438 0.1 1 992 106 106 PRO CB C 31.301 0.1 1 993 107 107 ARG H H 8.710 0.02 1 994 107 107 ARG HA H 4.355 0.02 1 995 107 107 ARG HB2 H 1.867 0.02 2 996 107 107 ARG HB3 H 1.972 0.02 2 997 107 107 ARG HD2 H 3.545 0.02 2 998 107 107 ARG HG2 H 1.672 0.02 2 999 107 107 ARG C C 177.000 0.1 1 1000 107 107 ARG CA C 56.632 0.1 1 1001 107 107 ARG CB C 31.566 0.1 1 1002 107 107 ARG CG C 27.656 0.1 1 1003 107 107 ARG N N 121.425 0.1 1 1004 108 108 GLU H H 8.521 0.02 1 1005 108 108 GLU HA H 4.495 0.02 1 1006 108 108 GLU HB2 H 1.750 0.02 2 1007 108 108 GLU HB3 H 1.972 0.02 2 1008 108 108 GLU C C 176.011 0.1 1 1009 108 108 GLU CA C 56.723 0.1 1 1010 108 108 GLU CB C 30.927 0.1 1 1011 108 108 GLU N N 122.270 0.1 1 1012 109 109 MET H H 8.373 0.02 1 1013 109 109 MET HA H 4.530 0.02 1 1014 109 109 MET HB2 H 2.095 0.02 2 1015 109 109 MET HB3 H 2.095 0.02 2 1016 109 109 MET C C 175.123 0.1 1 1017 109 109 MET CA C 55.678 0.1 1 1018 109 109 MET CB C 33.738 0.1 1 1019 109 109 MET N N 121.134 0.1 1 1020 110 110 ASN H H 8.479 0.02 1 1021 110 110 ASN HA H 4.704 0.02 1 1022 110 110 ASN HB2 H 2.848 0.02 2 1023 110 110 ASN HD21 H 7.577 0.02 2 1024 110 110 ASN HD22 H 6.899 0.02 2 1025 110 110 ASN C C 175.743 0.1 1 1026 110 110 ASN CA C 53.625 0.1 1 1027 110 110 ASN CB C 39.160 0.1 1 1028 110 110 ASN N N 120.351 0.1 1 1029 110 110 ASN ND2 N 112.551 0.1 1 1030 111 111 ALA H H 7.927 0.02 1 1031 111 111 ALA HA H 4.113 0.02 1 1032 111 111 ALA HB H 1.380 0.02 1 1033 111 111 ALA C C 173.866 0.1 1 1034 111 111 ALA CA C 54.168 0.1 1 1035 111 111 ALA CB C 20.527 0.1 1 1036 111 111 ALA N N 129.676 0.1 1 stop_ save_