data_11226 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PDZ domain from Human MAGUK p55 subfamily member 2 ; _BMRB_accession_number 11226 _BMRB_flat_file_name bmr11226.str _Entry_type original _Submission_date 2010-07-23 _Accession_date 2010-07-23 _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 Qin X. . . 2 Kurosaki C. . . 3 Yoshida M. . . 4 Hayashi F. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 365 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-03 original author . stop_ _Original_release_date 2011-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the PDZ domain from Human MAGUK p55 subfamily member 2' _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 Qin X. . . 2 Kurosaki C. . . 3 Yoshida M. . . 4 Hayashi F. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'MAGUK p55 subfamily member 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; GSSGSSGRMVGIRKTAGEHL GVTFRVEGGELVIARILHGG MVAQQGLLHVGDIIKEVNGQ PVGSDPRALQELLRNASGSV ILKILSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ARG 9 MET 10 VAL 11 GLY 12 ILE 13 ARG 14 LYS 15 THR 16 ALA 17 GLY 18 GLU 19 HIS 20 LEU 21 GLY 22 VAL 23 THR 24 PHE 25 ARG 26 VAL 27 GLU 28 GLY 29 GLY 30 GLU 31 LEU 32 VAL 33 ILE 34 ALA 35 ARG 36 ILE 37 LEU 38 HIS 39 GLY 40 GLY 41 MET 42 VAL 43 ALA 44 GLN 45 GLN 46 GLY 47 LEU 48 LEU 49 HIS 50 VAL 51 GLY 52 ASP 53 ILE 54 ILE 55 LYS 56 GLU 57 VAL 58 ASN 59 GLY 60 GLN 61 PRO 62 VAL 63 GLY 64 SER 65 ASP 66 PRO 67 ARG 68 ALA 69 LEU 70 GLN 71 GLU 72 LEU 73 LEU 74 ARG 75 ASN 76 ALA 77 SER 78 GLY 79 SER 80 VAL 81 ILE 82 LEU 83 LYS 84 ILE 85 LEU 86 SER 87 GLY 88 PRO 89 SER 90 SER 91 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2E7K "Solution Structure Of The Pdz Domain From Human Maguk P55 Subfamily Member 2" 100.00 91 100.00 100.00 8.75e-54 DBJ BAD97280 "palmitoylated membrane protein 2 variant [Homo sapiens]" 85.71 552 100.00 100.00 1.04e-42 DBJ BAE24680 "unnamed protein product [Mus musculus]" 85.71 569 98.72 100.00 8.69e-42 DBJ BAE36473 "unnamed protein product [Mus musculus]" 85.71 552 98.72 100.00 6.79e-42 DBJ BAE42909 "unnamed protein product [Mus musculus]" 85.71 552 97.44 98.72 3.20e-41 DBJ BAG57760 "unnamed protein product [Homo sapiens]" 84.62 413 100.00 100.00 2.57e-42 EMBL CAA58067 "DLG2 [Homo sapiens]" 87.91 576 97.50 97.50 1.17e-42 EMBL CAB66489 "hypothetical protein [Homo sapiens]" 85.71 552 100.00 100.00 1.04e-42 EMBL CAI56746 "hypothetical protein [Homo sapiens]" 85.71 569 100.00 100.00 1.56e-42 GB AAC78484 "dlg 2 [Rattus norvegicus]" 85.71 234 98.72 100.00 5.90e-44 GB AAD44342 "DLGH2 protein [Mus musculus]" 85.71 552 98.72 100.00 6.79e-42 GB AAH30287 "Membrane protein, palmitoylated 2 (MAGUK p55 subfamily member 2) [Homo sapiens]" 85.71 552 100.00 100.00 1.04e-42 GB AAH53026 "Membrane protein, palmitoylated 2 (MAGUK p55 subfamily member 2) [Mus musculus]" 85.71 552 98.72 100.00 6.79e-42 GB AAX29754 "activin A receptor type IC [synthetic construct]" 85.71 553 100.00 100.00 1.10e-42 REF NP_001180000 "MAGUK p55 subfamily member 2 [Bos taurus]" 85.71 552 98.72 100.00 6.79e-42 REF NP_001265299 "MAGUK p55 subfamily member 2 isoform 1 [Homo sapiens]" 85.71 597 100.00 100.00 1.26e-42 REF NP_001265300 "MAGUK p55 subfamily member 2 isoform 2 [Homo sapiens]" 85.71 541 100.00 100.00 1.22e-42 REF NP_001265301 "MAGUK p55 subfamily member 2 isoform 4 [Homo sapiens]" 85.71 576 100.00 100.00 1.19e-42 REF NP_001265302 "MAGUK p55 subfamily member 2 isoform 2 [Homo sapiens]" 85.71 541 100.00 100.00 1.22e-42 SP Q14168 "RecName: Full=MAGUK p55 subfamily member 2; AltName: Full=Discs large homolog 2; AltName: Full=Protein MPP2" 85.71 576 100.00 100.00 1.17e-42 SP Q9WV34 "RecName: Full=MAGUK p55 subfamily member 2; AltName: Full=Discs large homolog 2; AltName: Full=Protein MPP2" 85.71 552 98.72 100.00 6.79e-42 TPG DAA18383 "TPA: membrane protein, palmitoylated 2 (MAGUK p55 subfamily member 2)-like [Bos taurus]" 85.71 552 98.72 100.00 6.79e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050912-12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.14mM 13C,15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% {H2O;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.14 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_Delta _Saveframe_category software _Name Delta _Version 4.3 loop_ _Vendor _Address _Electronic_address JEOL . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9816 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer JEOL _Model ECA _Field_strength 800 _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_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Delta $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'PDZ domain' _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 6 6 SER HA H 4.437 0.030 1 2 6 6 SER HB2 H 3.815 0.030 1 3 6 6 SER HB3 H 3.815 0.030 1 4 6 6 SER C C 171.712 0.300 1 5 6 6 SER CA C 55.845 0.300 1 6 6 6 SER CB C 61.246 0.300 1 7 7 7 GLY H H 8.169 0.030 1 8 7 7 GLY HA2 H 3.807 0.030 2 9 7 7 GLY HA3 H 4.265 0.030 2 10 7 7 GLY C C 170.176 0.300 1 11 7 7 GLY CA C 42.494 0.300 1 12 7 7 GLY N N 109.795 0.300 1 13 8 8 ARG H H 8.880 0.030 1 14 8 8 ARG HA H 4.623 0.030 1 15 8 8 ARG HB2 H 1.648 0.030 1 16 8 8 ARG HB3 H 1.648 0.030 1 17 8 8 ARG HD2 H 3.041 0.030 1 18 8 8 ARG HD3 H 3.041 0.030 1 19 8 8 ARG HG2 H 1.488 0.030 2 20 8 8 ARG HG3 H 1.312 0.030 2 21 8 8 ARG C C 171.264 0.300 1 22 8 8 ARG CA C 51.991 0.300 1 23 8 8 ARG CB C 30.273 0.300 1 24 8 8 ARG CD C 40.907 0.300 1 25 8 8 ARG CG C 24.180 0.300 1 26 8 8 ARG N N 120.318 0.300 1 27 9 9 MET H H 8.395 0.030 1 28 9 9 MET HA H 5.341 0.030 1 29 9 9 MET HB2 H 2.379 0.030 2 30 9 9 MET HB3 H 2.499 0.030 2 31 9 9 MET HE H 1.881 0.030 1 32 9 9 MET HG2 H 1.909 0.030 2 33 9 9 MET HG3 H 1.677 0.030 2 34 9 9 MET C C 174.016 0.300 1 35 9 9 MET CA C 50.821 0.300 1 36 9 9 MET CB C 29.576 0.300 1 37 9 9 MET CE C 14.290 0.300 1 38 9 9 MET CG C 29.640 0.300 1 39 9 9 MET N N 120.173 0.300 1 40 10 10 VAL H H 9.175 0.030 1 41 10 10 VAL HA H 4.186 0.030 1 42 10 10 VAL HB H 1.779 0.030 1 43 10 10 VAL HG1 H 0.754 0.030 1 44 10 10 VAL HG2 H 0.755 0.030 1 45 10 10 VAL C C 171.363 0.300 1 46 10 10 VAL CA C 58.912 0.300 1 47 10 10 VAL CB C 32.806 0.300 1 48 10 10 VAL CG1 C 18.718 0.300 2 49 10 10 VAL CG2 C 18.921 0.300 2 50 10 10 VAL N N 124.931 0.300 1 51 11 11 GLY H H 8.434 0.030 1 52 11 11 GLY HA2 H 3.349 0.030 2 53 11 11 GLY HA3 H 5.034 0.030 2 54 11 11 GLY C C 170.564 0.300 1 55 11 11 GLY CA C 41.950 0.300 1 56 11 11 GLY N N 114.169 0.300 1 57 12 12 ILE H H 8.819 0.030 1 58 12 12 ILE HA H 4.336 0.030 1 59 12 12 ILE HB H 1.612 0.030 1 60 12 12 ILE HD1 H 0.594 0.030 1 61 12 12 ILE HG12 H 1.294 0.030 2 62 12 12 ILE HG13 H 0.989 0.030 2 63 12 12 ILE HG2 H 0.644 0.030 1 64 12 12 ILE C C 171.426 0.300 1 65 12 12 ILE CA C 56.946 0.300 1 66 12 12 ILE CB C 39.114 0.300 1 67 12 12 ILE CD1 C 11.414 0.300 1 68 12 12 ILE CG1 C 24.897 0.300 1 69 12 12 ILE CG2 C 14.743 0.300 1 70 12 12 ILE N N 122.749 0.300 1 71 13 13 ARG H H 8.246 0.030 1 72 13 13 ARG HA H 5.110 0.030 1 73 13 13 ARG HB2 H 1.529 0.030 2 74 13 13 ARG HB3 H 1.608 0.030 2 75 13 13 ARG HD2 H 3.030 0.030 1 76 13 13 ARG HD3 H 3.030 0.030 1 77 13 13 ARG HG2 H 1.390 0.030 1 78 13 13 ARG HG3 H 1.390 0.030 1 79 13 13 ARG C C 172.622 0.300 1 80 13 13 ARG CA C 52.170 0.300 1 81 13 13 ARG CB C 28.752 0.300 1 82 13 13 ARG CD C 40.541 0.300 1 83 13 13 ARG CG C 24.765 0.300 1 84 13 13 ARG N N 126.079 0.300 1 85 14 14 LYS H H 8.384 0.030 1 86 14 14 LYS HA H 4.973 0.030 1 87 14 14 LYS HB2 H 2.030 0.030 2 88 14 14 LYS HB3 H 1.333 0.030 2 89 14 14 LYS HD2 H 1.668 0.030 2 90 14 14 LYS HD3 H 1.110 0.030 2 91 14 14 LYS HE2 H 2.747 0.030 2 92 14 14 LYS HE3 H 2.904 0.030 2 93 14 14 LYS HG2 H 1.202 0.030 2 94 14 14 LYS HG3 H 1.142 0.030 2 95 14 14 LYS C C 172.027 0.300 1 96 14 14 LYS CA C 51.688 0.300 1 97 14 14 LYS CB C 31.286 0.300 1 98 14 14 LYS CD C 25.716 0.300 1 99 14 14 LYS CE C 38.283 0.300 1 100 14 14 LYS CG C 16.845 0.300 1 101 14 14 LYS N N 119.306 0.300 1 102 15 15 THR H H 8.797 0.030 1 103 15 15 THR HA H 4.711 0.030 1 104 15 15 THR HB H 4.093 0.030 1 105 15 15 THR HG2 H 1.188 0.030 1 106 15 15 THR C C 173.063 0.300 1 107 15 15 THR CA C 57.799 0.300 1 108 15 15 THR CB C 68.397 0.300 1 109 15 15 THR CG2 C 19.183 0.300 1 110 15 15 THR N N 114.299 0.300 1 111 16 16 ALA H H 8.811 0.030 1 112 16 16 ALA HA H 3.974 0.030 1 113 16 16 ALA HB H 1.308 0.030 1 114 16 16 ALA C C 175.683 0.300 1 115 16 16 ALA CA C 51.412 0.300 1 116 16 16 ALA CB C 15.704 0.300 1 117 16 16 ALA N N 129.084 0.300 1 118 17 17 GLY H H 8.417 0.030 1 119 17 17 GLY HA2 H 3.350 0.030 2 120 17 17 GLY HA3 H 4.244 0.030 2 121 17 17 GLY C C 171.485 0.300 1 122 17 17 GLY CA C 42.825 0.300 1 123 17 17 GLY N N 112.379 0.300 1 124 18 18 GLU H H 7.167 0.030 1 125 18 18 GLU HA H 4.254 0.030 1 126 18 18 GLU HB2 H 1.902 0.030 1 127 18 18 GLU HB3 H 1.902 0.030 1 128 18 18 GLU HG2 H 2.145 0.030 2 129 18 18 GLU HG3 H 2.200 0.030 2 130 18 18 GLU C C 173.769 0.300 1 131 18 18 GLU CA C 53.422 0.300 1 132 18 18 GLU CB C 28.752 0.300 1 133 18 18 GLU CG C 33.907 0.300 1 134 18 18 GLU N N 119.519 0.300 1 135 19 19 HIS H H 8.786 0.030 1 136 19 19 HIS HA H 4.482 0.030 1 137 19 19 HIS HB2 H 3.150 0.030 2 138 19 19 HIS HB3 H 2.954 0.030 2 139 19 19 HIS HD2 H 7.044 0.030 1 140 19 19 HIS HE1 H 7.632 0.030 1 141 19 19 HIS C C 174.008 0.300 1 142 19 19 HIS CA C 53.549 0.300 1 143 19 19 HIS CB C 29.180 0.300 1 144 19 19 HIS CD2 C 116.412 0.300 1 145 19 19 HIS CE1 C 135.864 0.300 1 146 19 19 HIS N N 124.097 0.300 1 147 20 20 LEU H H 8.607 0.030 1 148 20 20 LEU HA H 4.187 0.030 1 149 20 20 LEU HB2 H 1.520 0.030 2 150 20 20 LEU HB3 H 1.621 0.030 2 151 20 20 LEU HD1 H 0.751 0.030 1 152 20 20 LEU HD2 H 0.712 0.030 1 153 20 20 LEU HG H 1.675 0.030 1 154 20 20 LEU C C 174.129 0.300 1 155 20 20 LEU CA C 54.000 0.300 1 156 20 20 LEU CB C 40.534 0.300 1 157 20 20 LEU CD1 C 22.826 0.300 2 158 20 20 LEU CD2 C 22.107 0.300 2 159 20 20 LEU CG C 25.217 0.300 1 160 20 20 LEU N N 123.051 0.300 1 161 21 21 GLY H H 8.678 0.030 1 162 21 21 GLY HA2 H 3.690 0.030 2 163 21 21 GLY HA3 H 4.018 0.030 2 164 21 21 GLY C C 171.961 0.300 1 165 21 21 GLY CA C 43.953 0.300 1 166 21 21 GLY N N 106.134 0.300 1 167 22 22 VAL H H 7.643 0.030 1 168 22 22 VAL HA H 4.837 0.030 1 169 22 22 VAL HB H 1.668 0.030 1 170 22 22 VAL HG1 H 0.490 0.030 1 171 22 22 VAL HG2 H 0.343 0.030 1 172 22 22 VAL C C 171.042 0.300 1 173 22 22 VAL CA C 56.341 0.300 1 174 22 22 VAL CB C 32.812 0.300 1 175 22 22 VAL CG1 C 20.310 0.300 2 176 22 22 VAL CG2 C 18.247 0.300 2 177 22 22 VAL N N 116.318 0.300 1 178 23 23 THR H H 8.080 0.030 1 179 23 23 THR HA H 4.314 0.030 1 180 23 23 THR HB H 3.982 0.030 1 181 23 23 THR HG2 H 1.004 0.030 1 182 23 23 THR C C 171.114 0.300 1 183 23 23 THR CA C 57.612 0.300 1 184 23 23 THR CB C 68.129 0.300 1 185 23 23 THR CG2 C 19.478 0.300 1 186 23 23 THR N N 115.076 0.300 1 187 24 24 PHE H H 8.763 0.030 1 188 24 24 PHE HA H 5.593 0.030 1 189 24 24 PHE HB2 H 2.964 0.030 2 190 24 24 PHE HB3 H 2.641 0.030 2 191 24 24 PHE HD1 H 7.023 0.030 1 192 24 24 PHE HD2 H 7.023 0.030 1 193 24 24 PHE HE1 H 6.831 0.030 1 194 24 24 PHE HE2 H 6.831 0.030 1 195 24 24 PHE HZ H 6.590 0.030 1 196 24 24 PHE C C 172.176 0.300 1 197 24 24 PHE CA C 54.111 0.300 1 198 24 24 PHE CB C 40.407 0.300 1 199 24 24 PHE CD1 C 129.134 0.300 1 200 24 24 PHE CD2 C 129.134 0.300 1 201 24 24 PHE CE1 C 128.075 0.300 1 202 24 24 PHE CE2 C 128.075 0.300 1 203 24 24 PHE CZ C 126.213 0.300 1 204 24 24 PHE N N 120.676 0.300 1 205 25 25 ARG H H 9.346 0.030 1 206 25 25 ARG HA H 4.700 0.030 1 207 25 25 ARG HB2 H 1.582 0.030 2 208 25 25 ARG HB3 H 1.826 0.030 2 209 25 25 ARG HD2 H 3.018 0.030 2 210 25 25 ARG HD3 H 3.124 0.030 2 211 25 25 ARG HG2 H 1.287 0.030 1 212 25 25 ARG HG3 H 1.287 0.030 1 213 25 25 ARG C C 170.470 0.300 1 214 25 25 ARG CA C 51.688 0.300 1 215 25 25 ARG CB C 30.843 0.300 1 216 25 25 ARG CD C 40.430 0.300 1 217 25 25 ARG CG C 24.621 0.300 1 218 25 25 ARG N N 118.776 0.300 1 219 26 26 VAL H H 8.514 0.030 1 220 26 26 VAL HA H 4.840 0.030 1 221 26 26 VAL HB H 1.855 0.030 1 222 26 26 VAL HG1 H 0.831 0.030 1 223 26 26 VAL HG2 H 0.799 0.030 1 224 26 26 VAL C C 173.684 0.300 1 225 26 26 VAL CA C 58.637 0.300 1 226 26 26 VAL CB C 29.745 0.300 1 227 26 26 VAL CG1 C 18.906 0.300 2 228 26 26 VAL CG2 C 18.266 0.300 2 229 26 26 VAL N N 121.550 0.300 1 230 27 27 GLU H H 9.082 0.030 1 231 27 27 GLU HA H 4.546 0.030 1 232 27 27 GLU HB2 H 1.811 0.030 2 233 27 27 GLU HB3 H 1.711 0.030 2 234 27 27 GLU HG2 H 1.986 0.030 2 235 27 27 GLU HG3 H 2.093 0.030 2 236 27 27 GLU C C 174.455 0.300 1 237 27 27 GLU CA C 52.788 0.300 1 238 27 27 GLU CB C 29.644 0.300 1 239 27 27 GLU CG C 33.452 0.300 1 240 27 27 GLU N N 129.084 0.300 1 241 28 28 GLY HA2 H 3.790 0.030 1 242 28 28 GLY HA3 H 3.790 0.030 1 243 28 28 GLY C C 172.769 0.300 1 244 28 28 GLY CA C 44.760 0.300 1 245 29 29 GLY H H 8.126 0.030 1 246 29 29 GLY HA2 H 3.518 0.030 2 247 29 29 GLY HA3 H 3.985 0.030 2 248 29 29 GLY C C 170.335 0.300 1 249 29 29 GLY CA C 42.439 0.300 1 250 29 29 GLY N N 105.638 0.300 1 251 30 30 GLU H H 7.524 0.030 1 252 30 30 GLU HA H 4.523 0.030 1 253 30 30 GLU HB2 H 1.967 0.030 2 254 30 30 GLU HB3 H 1.787 0.030 2 255 30 30 GLU HG2 H 2.155 0.030 2 256 30 30 GLU HG3 H 1.988 0.030 2 257 30 30 GLU C C 171.928 0.300 1 258 30 30 GLU CA C 51.413 0.300 1 259 30 30 GLU CB C 29.449 0.300 1 260 30 30 GLU CG C 33.277 0.300 1 261 30 30 GLU N N 118.761 0.300 1 262 31 31 LEU H H 8.873 0.030 1 263 31 31 LEU HA H 4.780 0.030 1 264 31 31 LEU HB2 H 0.690 0.030 2 265 31 31 LEU HB3 H 1.604 0.030 2 266 31 31 LEU HD1 H 0.279 0.030 1 267 31 31 LEU HD2 H 0.374 0.030 1 268 31 31 LEU HG H 1.515 0.030 1 269 31 31 LEU C C 172.050 0.300 1 270 31 31 LEU CA C 51.496 0.300 1 271 31 31 LEU CB C 39.647 0.300 1 272 31 31 LEU CD1 C 24.650 0.300 2 273 31 31 LEU CD2 C 22.421 0.300 2 274 31 31 LEU CG C 24.222 0.300 1 275 31 31 LEU N N 121.028 0.300 1 276 32 32 VAL H H 8.757 0.030 1 277 32 32 VAL HA H 4.998 0.030 1 278 32 32 VAL HB H 1.706 0.030 1 279 32 32 VAL HG1 H 0.757 0.030 1 280 32 32 VAL HG2 H 0.743 0.030 1 281 32 32 VAL C C 174.554 0.300 1 282 32 32 VAL CA C 56.341 0.300 1 283 32 32 VAL CB C 32.773 0.300 1 284 32 32 VAL CG1 C 18.805 0.300 2 285 32 32 VAL CG2 C 18.646 0.300 2 286 32 32 VAL N N 120.243 0.300 1 287 33 33 ILE H H 8.927 0.030 1 288 33 33 ILE HA H 3.767 0.030 1 289 33 33 ILE HB H 2.060 0.030 1 290 33 33 ILE HD1 H 0.781 0.030 1 291 33 33 ILE HG12 H 1.782 0.030 2 292 33 33 ILE HG13 H 0.885 0.030 2 293 33 33 ILE HG2 H 0.494 0.030 1 294 33 33 ILE C C 172.830 0.300 1 295 33 33 ILE CA C 61.114 0.300 1 296 33 33 ILE CB C 33.978 0.300 1 297 33 33 ILE CD1 C 11.645 0.300 1 298 33 33 ILE CG1 C 25.909 0.300 1 299 33 33 ILE CG2 C 15.103 0.300 1 300 33 33 ILE N N 123.429 0.300 1 301 34 34 ALA H H 9.204 0.030 1 302 34 34 ALA HA H 4.344 0.030 1 303 34 34 ALA HB H 1.120 0.030 1 304 34 34 ALA C C 174.005 0.300 1 305 34 34 ALA CA C 50.009 0.300 1 306 34 34 ALA CB C 17.701 0.300 1 307 34 34 ALA N N 134.465 0.300 1 308 35 35 ARG H H 7.145 0.030 1 309 35 35 ARG HA H 4.210 0.030 1 310 35 35 ARG HB2 H 1.542 0.030 1 311 35 35 ARG HB3 H 1.542 0.030 1 312 35 35 ARG HD2 H 2.979 0.030 1 313 35 35 ARG HD3 H 2.979 0.030 1 314 35 35 ARG HG2 H 1.289 0.030 2 315 35 35 ARG HG3 H 1.386 0.030 2 316 35 35 ARG C C 170.838 0.300 1 317 35 35 ARG CA C 52.897 0.300 1 318 35 35 ARG CB C 31.286 0.300 1 319 35 35 ARG CD C 41.031 0.300 1 320 35 35 ARG CG C 24.663 0.300 1 321 35 35 ARG N N 115.522 0.300 1 322 36 36 ILE H H 8.409 0.030 1 323 36 36 ILE HA H 4.155 0.030 1 324 36 36 ILE HB H 1.476 0.030 1 325 36 36 ILE HD1 H 0.510 0.030 1 326 36 36 ILE HG12 H 1.221 0.030 2 327 36 36 ILE HG13 H 0.627 0.030 2 328 36 36 ILE HG2 H 0.662 0.030 1 329 36 36 ILE C C 172.920 0.300 1 330 36 36 ILE CA C 57.882 0.300 1 331 36 36 ILE CB C 36.923 0.300 1 332 36 36 ILE CD1 C 11.075 0.300 1 333 36 36 ILE CG1 C 25.440 0.300 1 334 36 36 ILE CG2 C 15.245 0.300 1 335 36 36 ILE N N 123.427 0.300 1 336 37 37 LEU H H 8.095 0.030 1 337 37 37 LEU HA H 4.116 0.030 1 338 37 37 LEU HB2 H 1.335 0.030 2 339 37 37 LEU HB3 H 1.417 0.030 2 340 37 37 LEU HD1 H 0.669 0.030 1 341 37 37 LEU HD2 H 0.641 0.030 1 342 37 37 LEU HG H 1.295 0.030 1 343 37 37 LEU C C 174.789 0.300 1 344 37 37 LEU CA C 52.683 0.300 1 345 37 37 LEU CB C 38.855 0.300 1 346 37 37 LEU CD1 C 21.835 0.300 2 347 37 37 LEU CD2 C 20.909 0.300 2 348 37 37 LEU CG C 24.875 0.300 1 349 37 37 LEU N N 128.086 0.300 1 350 38 38 HIS H H 8.706 0.030 1 351 38 38 HIS HA H 4.088 0.030 1 352 38 38 HIS HB2 H 2.907 0.030 2 353 38 38 HIS HB3 H 3.011 0.030 2 354 38 38 HIS HD2 H 6.912 0.030 1 355 38 38 HIS HE1 H 7.685 0.030 1 356 38 38 HIS C C 174.435 0.300 1 357 38 38 HIS CA C 55.900 0.300 1 358 38 38 HIS CB C 27.802 0.300 1 359 38 38 HIS CD2 C 116.858 0.300 1 360 38 38 HIS CE1 C 136.183 0.300 1 361 38 38 HIS N N 125.696 0.300 1 362 39 39 GLY H H 8.362 0.030 1 363 39 39 GLY HA2 H 3.911 0.030 2 364 39 39 GLY HA3 H 3.501 0.030 2 365 39 39 GLY C C 171.927 0.300 1 366 39 39 GLY CA C 42.632 0.300 1 367 39 39 GLY N N 112.636 0.300 1 368 40 40 GLY H H 7.389 0.030 1 369 40 40 GLY HA2 H 4.213 0.030 2 370 40 40 GLY HA3 H 3.819 0.030 2 371 40 40 GLY C C 171.293 0.300 1 372 40 40 GLY CA C 42.068 0.300 1 373 40 40 GLY N N 106.452 0.300 1 374 41 41 MET H H 8.463 0.030 1 375 41 41 MET HA H 3.995 0.030 1 376 41 41 MET HB2 H 2.164 0.030 2 377 41 41 MET HB3 H 2.018 0.030 2 378 41 41 MET HE H 1.996 0.030 1 379 41 41 MET HG2 H 2.399 0.030 2 380 41 41 MET HG3 H 2.577 0.030 2 381 41 41 MET C C 176.153 0.300 1 382 41 41 MET CA C 56.667 0.300 1 383 41 41 MET CB C 30.653 0.300 1 384 41 41 MET CE C 14.603 0.300 1 385 41 41 MET CG C 28.866 0.300 1 386 41 41 MET N N 117.954 0.300 1 387 42 42 VAL H H 7.899 0.030 1 388 42 42 VAL HA H 3.596 0.030 1 389 42 42 VAL HB H 1.825 0.030 1 390 42 42 VAL HG1 H 0.866 0.030 1 391 42 42 VAL HG2 H 0.758 0.030 1 392 42 42 VAL C C 176.270 0.300 1 393 42 42 VAL CA C 63.639 0.300 1 394 42 42 VAL CB C 28.669 0.300 1 395 42 42 VAL CG1 C 21.644 0.300 2 396 42 42 VAL CG2 C 20.335 0.300 2 397 42 42 VAL N N 117.702 0.300 1 398 43 43 ALA H H 8.649 0.030 1 399 43 43 ALA HA H 3.912 0.030 1 400 43 43 ALA HB H 1.351 0.030 1 401 43 43 ALA C C 177.253 0.300 1 402 43 43 ALA CA C 52.206 0.300 1 403 43 43 ALA CB C 16.004 0.300 1 404 43 43 ALA N N 125.945 0.300 1 405 44 44 GLN H H 8.048 0.030 1 406 44 44 GLN HA H 3.903 0.030 1 407 44 44 GLN HB2 H 2.010 0.030 1 408 44 44 GLN HB3 H 2.010 0.030 1 409 44 44 GLN HE21 H 7.146 0.030 2 410 44 44 GLN HE22 H 6.704 0.030 2 411 44 44 GLN HG2 H 2.333 0.030 2 412 44 44 GLN HG3 H 2.203 0.030 2 413 44 44 GLN C C 175.295 0.300 1 414 44 44 GLN CA C 55.735 0.300 1 415 44 44 GLN CB C 26.409 0.300 1 416 44 44 GLN CG C 31.516 0.300 1 417 44 44 GLN N N 115.636 0.300 1 418 44 44 GLN NE2 N 111.485 0.300 1 419 45 45 GLN H H 7.699 0.030 1 420 45 45 GLN HA H 4.157 0.030 1 421 45 45 GLN HB2 H 1.929 0.030 2 422 45 45 GLN HB3 H 2.137 0.030 2 423 45 45 GLN HE21 H 7.415 0.030 2 424 45 45 GLN HE22 H 6.648 0.030 2 425 45 45 GLN HG2 H 2.483 0.030 2 426 45 45 GLN HG3 H 2.207 0.030 2 427 45 45 GLN C C 175.060 0.300 1 428 45 45 GLN CA C 54.496 0.300 1 429 45 45 GLN CB C 26.982 0.300 1 430 45 45 GLN CG C 31.774 0.300 1 431 45 45 GLN N N 115.982 0.300 1 432 45 45 GLN NE2 N 110.985 0.300 1 433 46 46 GLY H H 7.628 0.030 1 434 46 46 GLY HA2 H 3.791 0.030 2 435 46 46 GLY HA3 H 3.853 0.030 2 436 46 46 GLY C C 171.908 0.300 1 437 46 46 GLY CA C 44.460 0.300 1 438 46 46 GLY N N 106.266 0.300 1 439 47 47 LEU H H 7.961 0.030 1 440 47 47 LEU HA H 4.203 0.030 1 441 47 47 LEU HB2 H 1.428 0.030 2 442 47 47 LEU HB3 H 1.301 0.030 2 443 47 47 LEU HD1 H 0.789 0.030 1 444 47 47 LEU HD2 H 0.834 0.030 1 445 47 47 LEU HG H 1.441 0.030 1 446 47 47 LEU C C 174.028 0.300 1 447 47 47 LEU CA C 53.312 0.300 1 448 47 47 LEU CB C 41.737 0.300 1 449 47 47 LEU CD1 C 19.989 0.300 2 450 47 47 LEU CD2 C 23.049 0.300 2 451 47 47 LEU CG C 24.336 0.300 1 452 47 47 LEU N N 116.942 0.300 1 453 48 48 LEU H H 7.310 0.030 1 454 48 48 LEU HA H 4.287 0.030 1 455 48 48 LEU HB2 H 1.278 0.030 2 456 48 48 LEU HB3 H 1.136 0.030 2 457 48 48 LEU HD1 H 0.633 0.030 1 458 48 48 LEU HD2 H 0.765 0.030 1 459 48 48 LEU HG H 1.386 0.030 1 460 48 48 LEU C C 171.397 0.300 1 461 48 48 LEU CA C 50.422 0.300 1 462 48 48 LEU CB C 41.611 0.300 1 463 48 48 LEU CD1 C 22.338 0.300 2 464 48 48 LEU CD2 C 21.557 0.300 2 465 48 48 LEU CG C 24.319 0.300 1 466 48 48 LEU N N 116.796 0.300 1 467 49 49 HIS H H 8.706 0.030 1 468 49 49 HIS HA H 4.610 0.030 1 469 49 49 HIS HB2 H 3.030 0.030 2 470 49 49 HIS HB3 H 2.721 0.030 2 471 49 49 HIS HD2 H 7.049 0.030 1 472 49 49 HIS HE1 H 8.014 0.030 1 473 49 49 HIS C C 171.852 0.300 1 474 49 49 HIS CA C 51.743 0.300 1 475 49 49 HIS CB C 29.702 0.300 1 476 49 49 HIS CD2 C 117.829 0.300 1 477 49 49 HIS CE1 C 133.774 0.300 1 478 49 49 HIS N N 117.484 0.300 1 479 50 50 VAL H H 8.551 0.030 1 480 50 50 VAL HA H 3.214 0.030 1 481 50 50 VAL HB H 1.792 0.030 1 482 50 50 VAL HG1 H 0.819 0.030 1 483 50 50 VAL HG2 H 0.823 0.030 1 484 50 50 VAL C C 174.851 0.300 1 485 50 50 VAL CA C 62.837 0.300 1 486 50 50 VAL CB C 28.705 0.300 1 487 50 50 VAL CG1 C 20.079 0.300 2 488 50 50 VAL CG2 C 18.652 0.300 2 489 50 50 VAL N N 122.136 0.300 1 490 51 51 GLY H H 8.949 0.030 1 491 51 51 GLY HA2 H 3.317 0.030 2 492 51 51 GLY HA3 H 4.382 0.030 2 493 51 51 GLY C C 171.154 0.300 1 494 51 51 GLY CA C 42.107 0.300 1 495 51 51 GLY N N 116.696 0.300 1 496 52 52 ASP H H 7.880 0.030 1 497 52 52 ASP HA H 4.652 0.030 1 498 52 52 ASP HB2 H 2.346 0.030 2 499 52 52 ASP HB3 H 2.812 0.030 2 500 52 52 ASP C C 172.546 0.300 1 501 52 52 ASP CA C 53.065 0.300 1 502 52 52 ASP CB C 38.848 0.300 1 503 52 52 ASP N N 121.037 0.300 1 504 53 53 ILE H H 8.657 0.030 1 505 53 53 ILE HA H 4.573 0.030 1 506 53 53 ILE HB H 1.710 0.030 1 507 53 53 ILE HD1 H 0.766 0.030 1 508 53 53 ILE HG12 H 0.871 0.030 2 509 53 53 ILE HG13 H 1.689 0.030 2 510 53 53 ILE HG2 H 0.734 0.030 1 511 53 53 ILE C C 173.971 0.300 1 512 53 53 ILE CA C 58.019 0.300 1 513 53 53 ILE CB C 38.127 0.300 1 514 53 53 ILE CD1 C 11.756 0.300 1 515 53 53 ILE CG1 C 26.087 0.300 1 516 53 53 ILE CG2 C 15.616 0.300 1 517 53 53 ILE N N 121.409 0.300 1 518 54 54 ILE H H 8.455 0.030 1 519 54 54 ILE HA H 4.361 0.030 1 520 54 54 ILE HB H 1.639 0.030 1 521 54 54 ILE HD1 H 0.690 0.030 1 522 54 54 ILE HG12 H 1.334 0.030 2 523 54 54 ILE HG13 H 1.174 0.030 2 524 54 54 ILE HG2 H 0.628 0.030 1 525 54 54 ILE C C 171.607 0.300 1 526 54 54 ILE CA C 57.028 0.300 1 527 54 54 ILE CB C 34.833 0.300 1 528 54 54 ILE CD1 C 9.773 0.300 1 529 54 54 ILE CG1 C 25.152 0.300 1 530 54 54 ILE CG2 C 15.462 0.300 1 531 54 54 ILE N N 125.318 0.300 1 532 55 55 LYS H H 8.838 0.030 1 533 55 55 LYS HA H 4.544 0.030 1 534 55 55 LYS HB2 H 1.813 0.030 2 535 55 55 LYS HB3 H 1.427 0.030 2 536 55 55 LYS HD2 H 1.584 0.030 1 537 55 55 LYS HD3 H 1.584 0.030 1 538 55 55 LYS HE2 H 2.747 0.030 2 539 55 55 LYS HE3 H 2.951 0.030 2 540 55 55 LYS HG2 H 1.319 0.030 2 541 55 55 LYS HG3 H 1.376 0.030 2 542 55 55 LYS C C 175.135 0.300 1 543 55 55 LYS CA C 52.713 0.300 1 544 55 55 LYS CB C 31.286 0.300 1 545 55 55 LYS CD C 25.247 0.300 1 546 55 55 LYS CE C 38.831 0.300 1 547 55 55 LYS CG C 21.045 0.300 1 548 55 55 LYS N N 124.042 0.300 1 549 56 56 GLU H H 7.458 0.030 1 550 56 56 GLU HA H 5.031 0.030 1 551 56 56 GLU HB2 H 1.848 0.030 2 552 56 56 GLU HB3 H 1.481 0.030 2 553 56 56 GLU HG2 H 1.695 0.030 2 554 56 56 GLU HG3 H 1.851 0.030 2 555 56 56 GLU C C 172.506 0.300 1 556 56 56 GLU CA C 52.184 0.300 1 557 56 56 GLU CB C 33.376 0.300 1 558 56 56 GLU CG C 33.441 0.300 1 559 56 56 GLU N N 115.119 0.300 1 560 57 57 VAL H H 8.256 0.030 1 561 57 57 VAL HA H 4.434 0.030 1 562 57 57 VAL HB H 1.671 0.030 1 563 57 57 VAL HG1 H 0.592 0.030 1 564 57 57 VAL HG2 H 0.559 0.030 1 565 57 57 VAL C C 173.339 0.300 1 566 57 57 VAL CA C 58.355 0.300 1 567 57 57 VAL CB C 31.223 0.300 1 568 57 57 VAL CG1 C 18.986 0.300 2 569 57 57 VAL CG2 C 17.930 0.300 2 570 57 57 VAL N N 118.579 0.300 1 571 58 58 ASN H H 9.990 0.030 1 572 58 58 ASN HA H 4.352 0.030 1 573 58 58 ASN HB2 H 3.067 0.030 2 574 58 58 ASN HB3 H 2.774 0.030 2 575 58 58 ASN HD21 H 7.734 0.030 2 576 58 58 ASN HD22 H 6.673 0.030 2 577 58 58 ASN C C 172.994 0.300 1 578 58 58 ASN CA C 51.385 0.300 1 579 58 58 ASN CB C 34.136 0.300 1 580 58 58 ASN N N 128.799 0.300 1 581 58 58 ASN ND2 N 110.884 0.300 1 582 59 59 GLY H H 8.966 0.030 1 583 59 59 GLY HA2 H 3.954 0.030 2 584 59 59 GLY HA3 H 3.634 0.030 2 585 59 59 GLY C C 170.872 0.300 1 586 59 59 GLY CA C 42.742 0.300 1 587 59 59 GLY N N 103.073 0.300 1 588 60 60 GLN H H 7.733 0.030 1 589 60 60 GLN HA H 4.824 0.030 1 590 60 60 GLN HB2 H 1.896 0.030 2 591 60 60 GLN HB3 H 2.039 0.030 2 592 60 60 GLN HE21 H 7.388 0.030 2 593 60 60 GLN HE22 H 6.748 0.030 2 594 60 60 GLN HG2 H 2.302 0.030 2 595 60 60 GLN HG3 H 2.244 0.030 2 596 60 60 GLN C C 170.855 0.300 1 597 60 60 GLN CA C 49.236 0.300 1 598 60 60 GLN CB C 27.211 0.300 1 599 60 60 GLN CG C 30.453 0.300 1 600 60 60 GLN N N 119.598 0.300 1 601 60 60 GLN NE2 N 112.215 0.300 1 602 61 61 PRO HA H 4.676 0.030 1 603 61 61 PRO HB2 H 2.391 0.030 2 604 61 61 PRO HB3 H 1.896 0.030 2 605 61 61 PRO HD2 H 3.627 0.030 2 606 61 61 PRO HD3 H 3.822 0.030 2 607 61 61 PRO HG2 H 2.017 0.030 2 608 61 61 PRO HG3 H 1.941 0.030 2 609 61 61 PRO C C 175.243 0.300 1 610 61 61 PRO CA C 60.194 0.300 1 611 61 61 PRO CB C 29.733 0.300 1 612 61 61 PRO CD C 48.360 0.300 1 613 61 61 PRO CG C 24.937 0.300 1 614 62 62 VAL H H 7.243 0.030 1 615 62 62 VAL HA H 4.017 0.030 1 616 62 62 VAL HB H 2.012 0.030 1 617 62 62 VAL HG1 H 0.657 0.030 1 618 62 62 VAL HG2 H 0.788 0.030 1 619 62 62 VAL C C 173.783 0.300 1 620 62 62 VAL CA C 59.258 0.300 1 621 62 62 VAL CB C 30.019 0.300 1 622 62 62 VAL CG1 C 20.335 0.300 2 623 62 62 VAL CG2 C 16.160 0.300 2 624 62 62 VAL N N 113.700 0.300 1 625 63 63 GLY H H 8.129 0.030 1 626 63 63 GLY HA2 H 3.869 0.030 1 627 63 63 GLY HA3 H 3.869 0.030 1 628 63 63 GLY C C 170.847 0.300 1 629 63 63 GLY CA C 42.577 0.300 1 630 63 63 GLY N N 109.977 0.300 1 631 64 64 SER H H 8.339 0.030 1 632 64 64 SER HA H 4.372 0.030 1 633 64 64 SER HB2 H 3.674 0.030 2 634 64 64 SER HB3 H 3.756 0.030 2 635 64 64 SER C C 170.439 0.300 1 636 64 64 SER CA C 54.771 0.300 1 637 64 64 SER CB C 61.404 0.300 1 638 64 64 SER N N 111.633 0.300 1 639 65 65 ASP H H 7.991 0.030 1 640 65 65 ASP HA H 5.153 0.030 1 641 65 65 ASP HB2 H 2.851 0.030 2 642 65 65 ASP HB3 H 2.503 0.030 2 643 65 65 ASP C C 173.171 0.300 1 644 65 65 ASP CA C 47.499 0.300 1 645 65 65 ASP CB C 40.327 0.300 1 646 65 65 ASP N N 120.866 0.300 1 647 66 66 PRO HA H 3.932 0.030 1 648 66 66 PRO HB2 H 1.987 0.030 2 649 66 66 PRO HB3 H 2.189 0.030 2 650 66 66 PRO HD2 H 3.785 0.030 2 651 66 66 PRO HD3 H 4.108 0.030 2 652 66 66 PRO HG2 H 1.869 0.030 2 653 66 66 PRO HG3 H 2.178 0.030 2 654 66 66 PRO C C 175.398 0.300 1 655 66 66 PRO CA C 62.563 0.300 1 656 66 66 PRO CB C 30.146 0.300 1 657 66 66 PRO CD C 48.672 0.300 1 658 66 66 PRO CG C 24.327 0.300 1 659 67 67 ARG H H 7.753 0.030 1 660 67 67 ARG HA H 4.043 0.030 1 661 67 67 ARG HB2 H 1.903 0.030 1 662 67 67 ARG HB3 H 1.903 0.030 1 663 67 67 ARG HD2 H 3.175 0.030 1 664 67 67 ARG HD3 H 3.175 0.030 1 665 67 67 ARG HG2 H 1.678 0.030 2 666 67 67 ARG HG3 H 1.583 0.030 2 667 67 67 ARG C C 176.486 0.300 1 668 67 67 ARG CA C 56.533 0.300 1 669 67 67 ARG CB C 26.858 0.300 1 670 67 67 ARG CD C 40.550 0.300 1 671 67 67 ARG CG C 24.628 0.300 1 672 67 67 ARG N N 119.823 0.300 1 673 68 68 ALA H H 7.407 0.030 1 674 68 68 ALA HA H 4.044 0.030 1 675 68 68 ALA HB H 1.358 0.030 1 676 68 68 ALA C C 178.280 0.300 1 677 68 68 ALA CA C 51.688 0.300 1 678 68 68 ALA CB C 15.372 0.300 1 679 68 68 ALA N N 122.091 0.300 1 680 69 69 LEU H H 7.254 0.030 1 681 69 69 LEU HA H 4.095 0.030 1 682 69 69 LEU HB2 H 1.053 0.030 2 683 69 69 LEU HB3 H 1.379 0.030 2 684 69 69 LEU HD1 H 0.668 0.030 1 685 69 69 LEU HD2 H -0.223 0.030 1 686 69 69 LEU HG H 0.997 0.030 1 687 69 69 LEU C C 175.109 0.300 1 688 69 69 LEU CA C 54.881 0.300 1 689 69 69 LEU CB C 37.680 0.300 1 690 69 69 LEU CD1 C 20.549 0.300 2 691 69 69 LEU CD2 C 23.372 0.300 2 692 69 69 LEU CG C 24.707 0.300 1 693 69 69 LEU N N 118.797 0.300 1 694 70 70 GLN H H 7.892 0.030 1 695 70 70 GLN HA H 4.054 0.030 1 696 70 70 GLN HB2 H 2.321 0.030 1 697 70 70 GLN HB3 H 2.321 0.030 1 698 70 70 GLN HE21 H 7.610 0.030 2 699 70 70 GLN HE22 H 6.967 0.030 2 700 70 70 GLN HG2 H 2.611 0.030 2 701 70 70 GLN HG3 H 2.557 0.030 2 702 70 70 GLN C C 176.182 0.300 1 703 70 70 GLN CA C 57.419 0.300 1 704 70 70 GLN CB C 26.282 0.300 1 705 70 70 GLN CG C 31.458 0.300 1 706 70 70 GLN N N 118.300 0.300 1 707 70 70 GLN NE2 N 112.158 0.300 1 708 71 71 GLU H H 7.865 0.030 1 709 71 71 GLU HA H 4.030 0.030 1 710 71 71 GLU HB2 H 1.958 0.030 2 711 71 71 GLU HB3 H 1.904 0.030 2 712 71 71 GLU HG2 H 2.215 0.030 1 713 71 71 GLU HG3 H 2.215 0.030 1 714 71 71 GLU C C 175.080 0.300 1 715 71 71 GLU CA C 56.422 0.300 1 716 71 71 GLU CB C 26.915 0.300 1 717 71 71 GLU CG C 33.132 0.300 1 718 71 71 GLU N N 119.071 0.300 1 719 72 72 LEU H H 7.987 0.030 1 720 72 72 LEU HA H 3.975 0.030 1 721 72 72 LEU HB2 H 1.799 0.030 2 722 72 72 LEU HB3 H 1.730 0.030 2 723 72 72 LEU HD1 H 0.786 0.030 1 724 72 72 LEU HD2 H 0.691 0.030 1 725 72 72 LEU HG H 1.523 0.030 1 726 72 72 LEU C C 177.968 0.300 1 727 72 72 LEU CA C 56.120 0.300 1 728 72 72 LEU CB C 39.710 0.300 1 729 72 72 LEU CD1 C 22.649 0.300 2 730 72 72 LEU CD2 C 22.387 0.300 2 731 72 72 LEU CG C 24.507 0.300 1 732 72 72 LEU N N 122.286 0.300 1 733 73 73 LEU H H 8.201 0.030 1 734 73 73 LEU HA H 3.821 0.030 1 735 73 73 LEU HB2 H 1.225 0.030 2 736 73 73 LEU HB3 H 1.977 0.030 2 737 73 73 LEU HD1 H 0.780 0.030 1 738 73 73 LEU HD2 H 0.653 0.030 1 739 73 73 LEU HG H 1.723 0.030 1 740 73 73 LEU C C 176.267 0.300 1 741 73 73 LEU CA C 54.744 0.300 1 742 73 73 LEU CB C 39.391 0.300 1 743 73 73 LEU CD1 C 23.324 0.300 2 744 73 73 LEU CD2 C 20.770 0.300 2 745 73 73 LEU CG C 24.433 0.300 1 746 73 73 LEU N N 117.406 0.300 1 747 74 74 ARG H H 8.227 0.030 1 748 74 74 ARG HA H 3.906 0.030 1 749 74 74 ARG HB2 H 1.804 0.030 1 750 74 74 ARG HB3 H 1.804 0.030 1 751 74 74 ARG HD2 H 2.825 0.030 2 752 74 74 ARG HD3 H 2.925 0.030 2 753 74 74 ARG HE H 7.659 0.030 1 754 74 74 ARG HG2 H 1.092 0.030 2 755 74 74 ARG HG3 H 1.042 0.030 2 756 74 74 ARG C C 175.852 0.300 1 757 74 74 ARG CA C 56.721 0.300 1 758 74 74 ARG CB C 27.591 0.300 1 759 74 74 ARG CD C 40.790 0.300 1 760 74 74 ARG CG C 24.765 0.300 1 761 74 74 ARG N N 120.413 0.300 1 762 75 75 ASN H H 7.802 0.030 1 763 75 75 ASN HA H 4.345 0.030 1 764 75 75 ASN HB2 H 2.673 0.030 1 765 75 75 ASN HB3 H 2.673 0.030 1 766 75 75 ASN HD21 H 6.821 0.030 2 767 75 75 ASN HD22 H 7.341 0.030 2 768 75 75 ASN C C 172.197 0.300 1 769 75 75 ASN CA C 51.858 0.300 1 770 75 75 ASN CB C 36.662 0.300 1 771 75 75 ASN N N 114.788 0.300 1 772 75 75 ASN ND2 N 113.198 0.300 1 773 76 76 ALA H H 7.277 0.030 1 774 76 76 ALA HA H 4.089 0.030 1 775 76 76 ALA HB H 1.288 0.030 1 776 76 76 ALA C C 172.525 0.300 1 777 76 76 ALA CA C 50.174 0.300 1 778 76 76 ALA CB C 16.314 0.300 1 779 76 76 ALA N N 122.806 0.300 1 780 77 77 SER H H 8.032 0.030 1 781 77 77 SER HA H 4.329 0.030 1 782 77 77 SER HB2 H 3.726 0.030 2 783 77 77 SER HB3 H 3.587 0.030 2 784 77 77 SER C C 171.264 0.300 1 785 77 77 SER CA C 53.725 0.300 1 786 77 77 SER CB C 63.970 0.300 1 787 77 77 SER N N 110.964 0.300 1 788 78 78 GLY H H 8.415 0.030 1 789 78 78 GLY HA2 H 3.577 0.030 2 790 78 78 GLY HA3 H 4.120 0.030 2 791 78 78 GLY C C 171.146 0.300 1 792 78 78 GLY CA C 42.687 0.300 1 793 78 78 GLY N N 110.648 0.300 1 794 79 79 SER H H 8.342 0.030 1 795 79 79 SER HA H 4.618 0.030 1 796 79 79 SER HB2 H 3.636 0.030 1 797 79 79 SER HB3 H 3.636 0.030 1 798 79 79 SER C C 171.538 0.300 1 799 79 79 SER CA C 55.294 0.300 1 800 79 79 SER CB C 60.289 0.300 1 801 79 79 SER N N 118.530 0.300 1 802 80 80 VAL H H 8.966 0.030 1 803 80 80 VAL HA H 4.299 0.030 1 804 80 80 VAL HB H 1.822 0.030 1 805 80 80 VAL HG1 H 0.585 0.030 1 806 80 80 VAL HG2 H 0.621 0.030 1 807 80 80 VAL C C 171.740 0.300 1 808 80 80 VAL CA C 58.708 0.300 1 809 80 80 VAL CB C 30.629 0.300 1 810 80 80 VAL CG1 C 18.894 0.300 2 811 80 80 VAL CG2 C 18.402 0.300 2 812 80 80 VAL N N 129.868 0.300 1 813 81 81 ILE H H 8.312 0.030 1 814 81 81 ILE HA H 4.686 0.030 1 815 81 81 ILE HB H 1.791 0.030 1 816 81 81 ILE HD1 H 0.625 0.030 1 817 81 81 ILE HG12 H 1.333 0.030 2 818 81 81 ILE HG13 H 1.166 0.030 2 819 81 81 ILE HG2 H 0.684 0.030 1 820 81 81 ILE C C 173.255 0.300 1 821 81 81 ILE CA C 56.616 0.300 1 822 81 81 ILE CB C 35.656 0.300 1 823 81 81 ILE CD1 C 8.729 0.300 1 824 81 81 ILE CG1 C 24.357 0.300 1 825 81 81 ILE CG2 C 15.478 0.300 1 826 81 81 ILE N N 125.725 0.300 1 827 82 82 LEU H H 9.361 0.030 1 828 82 82 LEU HA H 5.086 0.030 1 829 82 82 LEU HB2 H 1.269 0.030 2 830 82 82 LEU HB3 H 1.758 0.030 2 831 82 82 LEU HD1 H 0.704 0.030 1 832 82 82 LEU HD2 H 0.705 0.030 1 833 82 82 LEU HG H 1.631 0.030 1 834 82 82 LEU C C 172.663 0.300 1 835 82 82 LEU CA C 50.848 0.300 1 836 82 82 LEU CB C 41.311 0.300 1 837 82 82 LEU CD1 C 22.902 0.300 2 838 82 82 LEU CD2 C 23.277 0.300 2 839 82 82 LEU CG C 25.119 0.300 1 840 82 82 LEU N N 129.369 0.300 1 841 83 83 LYS H H 8.274 0.030 1 842 83 83 LYS HA H 5.036 0.030 1 843 83 83 LYS HB2 H 1.548 0.030 1 844 83 83 LYS HB3 H 1.548 0.030 1 845 83 83 LYS HD2 H 1.401 0.030 2 846 83 83 LYS HD3 H 1.349 0.030 2 847 83 83 LYS HE2 H 2.636 0.030 2 848 83 83 LYS HE3 H 2.750 0.030 2 849 83 83 LYS HG2 H 0.965 0.030 2 850 83 83 LYS HG3 H 1.186 0.030 2 851 83 83 LYS C C 172.667 0.300 1 852 83 83 LYS CA C 53.147 0.300 1 853 83 83 LYS CB C 32.109 0.300 1 854 83 83 LYS CD C 26.733 0.300 1 855 83 83 LYS CE C 39.462 0.300 1 856 83 83 LYS CG C 22.984 0.300 1 857 83 83 LYS N N 123.478 0.300 1 858 84 84 ILE H H 9.060 0.030 1 859 84 84 ILE HA H 5.314 0.030 1 860 84 84 ILE HB H 1.807 0.030 1 861 84 84 ILE HD1 H 0.640 0.030 1 862 84 84 ILE HG12 H 1.137 0.030 1 863 84 84 ILE HG13 H 1.137 0.030 1 864 84 84 ILE HG2 H 0.744 0.030 1 865 84 84 ILE C C 172.659 0.300 1 866 84 84 ILE CA C 55.102 0.300 1 867 84 84 ILE CB C 38.228 0.300 1 868 84 84 ILE CD1 C 10.817 0.300 1 869 84 84 ILE CG1 C 24.020 0.300 1 870 84 84 ILE CG2 C 15.664 0.300 1 871 84 84 ILE N N 126.059 0.300 1 872 85 85 LEU H H 9.035 0.030 1 873 85 85 LEU HA H 4.776 0.030 1 874 85 85 LEU HB2 H 1.577 0.030 2 875 85 85 LEU HB3 H 1.427 0.030 2 876 85 85 LEU HD1 H 0.791 0.030 1 877 85 85 LEU HD2 H 0.750 0.030 1 878 85 85 LEU HG H 1.451 0.030 1 879 85 85 LEU C C 173.527 0.300 1 880 85 85 LEU CA C 50.945 0.300 1 881 85 85 LEU CB C 41.852 0.300 1 882 85 85 LEU CD1 C 22.479 0.300 2 883 85 85 LEU CD2 C 21.448 0.300 2 884 85 85 LEU CG C 24.789 0.300 1 885 85 85 LEU N N 124.311 0.300 1 886 86 86 SER H H 8.409 0.030 1 887 86 86 SER HA H 4.511 0.030 1 888 86 86 SER HB2 H 3.658 0.030 2 889 86 86 SER HB3 H 3.819 0.030 2 890 86 86 SER C C 172.093 0.300 1 891 86 86 SER CA C 56.133 0.300 1 892 86 86 SER CB C 61.436 0.300 1 893 86 86 SER N N 118.959 0.300 1 894 87 87 GLY H H 8.544 0.030 1 895 87 87 GLY HA2 H 4.149 0.030 2 896 87 87 GLY HA3 H 3.840 0.030 2 897 87 87 GLY C C 169.583 0.300 1 898 87 87 GLY CA C 42.079 0.300 1 899 87 87 GLY N N 111.712 0.300 1 900 88 88 PRO HA H 4.334 0.030 1 901 88 88 PRO HB2 H 1.864 0.030 2 902 88 88 PRO HB3 H 2.178 0.030 2 903 88 88 PRO HD2 H 3.540 0.030 1 904 88 88 PRO HD3 H 3.540 0.030 1 905 88 88 PRO HG2 H 1.914 0.030 1 906 88 88 PRO HG3 H 1.914 0.030 1 907 88 88 PRO C C 174.861 0.300 1 908 88 88 PRO CA C 60.855 0.300 1 909 88 88 PRO CB C 29.543 0.300 1 910 88 88 PRO CD C 47.235 0.300 1 911 88 88 PRO CG C 24.471 0.300 1 912 89 89 SER H H 8.405 0.030 1 913 89 89 SER HA H 4.427 0.030 1 914 89 89 SER HB2 H 3.799 0.030 1 915 89 89 SER HB3 H 3.799 0.030 1 916 89 89 SER C C 171.992 0.300 1 917 89 89 SER CA C 55.685 0.300 1 918 89 89 SER CB C 61.317 0.300 1 919 89 89 SER N N 115.874 0.300 1 920 90 90 SER H H 8.086 0.030 1 921 90 90 SER HA H 4.336 0.030 1 922 90 90 SER HB2 H 3.774 0.030 1 923 90 90 SER HB3 H 3.774 0.030 1 924 90 90 SER C C 171.251 0.300 1 925 90 90 SER CA C 55.735 0.300 1 926 90 90 SER CB C 61.457 0.300 1 927 90 90 SER N N 117.710 0.300 1 928 91 91 GLY H H 7.883 0.030 1 929 91 91 GLY HA2 H 3.676 0.030 2 930 91 91 GLY HA3 H 3.624 0.030 2 931 91 91 GLY C C 176.325 0.300 1 932 91 91 GLY CA C 43.393 0.300 1 933 91 91 GLY N N 116.673 0.300 1 stop_ save_