data_10066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the third PDZ domain of human KIAA1526 protein ; _BMRB_accession_number 10066 _BMRB_flat_file_name bmr10066.str _Entry_type original _Submission_date 2006-12-25 _Accession_date 2006-12-26 _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 Tochio N. . . 2 Kobayashi N. . . 3 Koshiba S. . . 4 Kigawa T. . . 5 Inoue M. . . 6 Shirouzu M. . . 7 Terada T. . . 8 Yabuki T. . . 9 Aoki M. . . 10 Seki E. . . 11 Matsuda T. . . 12 Hirota H. . . 13 Yoshida M. . . 14 Tanaka A. . . 15 Osanai T. . . 16 Matsuo Y. . . 17 Ohara O. . . 18 Nagase T. . . 19 Kikuno R. . . 20 Nakayama M. . . 21 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" 536 "13C chemical shifts" 406 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-14 original author . stop_ _Original_release_date 2008-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the third PDZ domain of human KIAA1526 protein' _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 Tochio N. . . 2 Kobayashi N. . . 3 Koshiba S. . . 4 Kigawa T. . . 5 Inoue M. . . 6 Shirouzu M. . . 7 Terada T. . . 8 Yabuki T. . . 9 Aoki M. . . 10 Seki E. . . 11 Matsuda T. . . 12 Hirota H. . . 13 Yoshida M. . . 14 Tanaka A. . . 15 Osanai T. . . 16 Matsuo Y. . . 17 Ohara O. . . 18 Nagase T. . . 19 Kikuno R. . . 20 Nakayama M. . . 21 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 'KIAA1526 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIAA1526 protein' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _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 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSSGSSGTLVRVKKSAATLG IAIEGGANTRQPLPRIVTIQ RGGSAHNCGQLKVGHVILEV NGLTLRGKEHREAARIIAEA FKTKDRDYIDFLVTEFNSGP SSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 LEU 10 VAL 11 ARG 12 VAL 13 LYS 14 LYS 15 SER 16 ALA 17 ALA 18 THR 19 LEU 20 GLY 21 ILE 22 ALA 23 ILE 24 GLU 25 GLY 26 GLY 27 ALA 28 ASN 29 THR 30 ARG 31 GLN 32 PRO 33 LEU 34 PRO 35 ARG 36 ILE 37 VAL 38 THR 39 ILE 40 GLN 41 ARG 42 GLY 43 GLY 44 SER 45 ALA 46 HIS 47 ASN 48 CYS 49 GLY 50 GLN 51 LEU 52 LYS 53 VAL 54 GLY 55 HIS 56 VAL 57 ILE 58 LEU 59 GLU 60 VAL 61 ASN 62 GLY 63 LEU 64 THR 65 LEU 66 ARG 67 GLY 68 LYS 69 GLU 70 HIS 71 ARG 72 GLU 73 ALA 74 ALA 75 ARG 76 ILE 77 ILE 78 ALA 79 GLU 80 ALA 81 PHE 82 LYS 83 THR 84 LYS 85 ASP 86 ARG 87 ASP 88 TYR 89 ILE 90 ASP 91 PHE 92 LEU 93 VAL 94 THR 95 GLU 96 PHE 97 ASN 98 SER 99 GLY 100 PRO 101 SER 102 SER 103 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 1UFX "Solution Structure Of The Third Pdz Domain Of Human Kiaa1526 Protein" 100.00 103 100.00 100.00 1.55e-66 DBJ BAA96050 "KIAA1526 protein [Homo sapiens]" 89.32 963 97.83 98.91 1.45e-52 DBJ BAB14275 "unnamed protein product [Homo sapiens]" 89.32 556 97.83 98.91 2.17e-54 DBJ BAI45560 "deafness, autosomal recessive 31 [synthetic construct]" 89.32 907 97.83 98.91 1.23e-52 EMBL CAB53685 "hypothetical protein [Homo sapiens]" 89.32 524 97.83 98.91 8.87e-55 GB AAI36417 "DFNB31 protein [Homo sapiens]" 89.32 906 97.83 98.91 1.22e-52 GB AAI42615 "Deafness, autosomal recessive 31 [Homo sapiens]" 89.32 907 97.83 98.91 1.23e-52 GB AAI42685 "Deafness, autosomal recessive 31 [Homo sapiens]" 89.32 907 97.83 98.91 1.15e-52 GB EAW87420 "deafness, autosomal recessive 31, isoform CRA_a [Homo sapiens]" 89.32 556 97.83 98.91 2.39e-54 GB EAW87421 "deafness, autosomal recessive 31, isoform CRA_b [Homo sapiens]" 89.32 524 97.83 98.91 8.87e-55 REF NP_001077354 "whirlin isoform 2 [Homo sapiens]" 89.32 524 97.83 98.91 8.87e-55 REF NP_001166896 "whirlin isoform 3 [Homo sapiens]" 89.32 906 97.83 98.91 1.22e-52 REF NP_056219 "whirlin isoform 1 [Homo sapiens]" 89.32 907 97.83 98.91 1.23e-52 REF XP_001096493 "PREDICTED: whirlin-like [Macaca mulatta]" 89.32 907 97.83 98.91 9.97e-53 REF XP_003911373 "PREDICTED: whirlin isoform X1 [Papio anubis]" 89.32 907 97.83 98.91 1.18e-52 SP Q9P202 "RecName: Full=Whirlin; AltName: Full=Autosomal recessive deafness type 31 protein" 89.32 907 97.83 98.91 1.23e-52 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' . . . . plasmid P021030-48 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 200204025 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name Kujira _Version 0.816 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.14 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 Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . 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_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-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 'KIAA1526 protein' _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 4.514 0.030 1 2 6 6 SER HB2 H 3.898 0.030 1 3 6 6 SER HB3 H 3.898 0.030 1 4 6 6 SER C C 174.117 0.300 1 5 6 6 SER CA C 58.609 0.300 1 6 6 6 SER CB C 63.955 0.300 1 7 7 7 GLY H H 8.098 0.030 1 8 7 7 GLY HA2 H 4.158 0.030 2 9 7 7 GLY HA3 H 3.791 0.030 2 10 7 7 GLY C C 172.785 0.300 1 11 7 7 GLY CA C 44.693 0.300 1 12 7 7 GLY N N 108.916 0.300 1 13 8 8 THR H H 9.321 0.030 1 14 8 8 THR HA H 4.439 0.030 1 15 8 8 THR HB H 3.793 0.030 1 16 8 8 THR HG2 H 1.108 0.030 1 17 8 8 THR C C 172.567 0.300 1 18 8 8 THR CA C 61.737 0.300 1 19 8 8 THR CB C 71.195 0.300 1 20 8 8 THR CG2 C 21.199 0.300 1 21 8 8 THR N N 118.719 0.300 1 22 9 9 LEU H H 8.713 0.030 1 23 9 9 LEU HA H 4.863 0.030 1 24 9 9 LEU HB2 H 1.832 0.030 2 25 9 9 LEU HB3 H 1.387 0.030 2 26 9 9 LEU HG H 1.420 0.030 1 27 9 9 LEU HD1 H 0.798 0.030 1 28 9 9 LEU HD2 H 0.756 0.030 1 29 9 9 LEU C C 176.153 0.300 1 30 9 9 LEU CA C 54.392 0.300 1 31 9 9 LEU CB C 42.279 0.300 1 32 9 9 LEU CG C 27.448 0.300 1 33 9 9 LEU CD1 C 24.972 0.300 2 34 9 9 LEU CD2 C 23.501 0.300 2 35 9 9 LEU N N 130.563 0.300 1 36 10 10 VAL H H 9.681 0.030 1 37 10 10 VAL HA H 4.117 0.030 1 38 10 10 VAL HB H 1.989 0.030 1 39 10 10 VAL HG1 H 0.821 0.030 1 40 10 10 VAL HG2 H 0.776 0.030 1 41 10 10 VAL C C 173.560 0.300 1 42 10 10 VAL CA C 62.016 0.300 1 43 10 10 VAL CB C 34.343 0.300 1 44 10 10 VAL CG1 C 22.603 0.300 2 45 10 10 VAL CG2 C 20.976 0.300 2 46 10 10 VAL N N 130.290 0.300 1 47 11 11 ARG H H 8.654 0.030 1 48 11 11 ARG HA H 5.168 0.030 1 49 11 11 ARG HB2 H 1.737 0.030 2 50 11 11 ARG HB3 H 1.651 0.030 2 51 11 11 ARG HG2 H 1.296 0.030 1 52 11 11 ARG HG3 H 1.296 0.030 1 53 11 11 ARG HD2 H 2.658 0.030 2 54 11 11 ARG HD3 H 2.141 0.030 2 55 11 11 ARG HE H 9.308 0.030 1 56 11 11 ARG C C 175.741 0.300 1 57 11 11 ARG CA C 55.720 0.300 1 58 11 11 ARG CB C 30.276 0.300 1 59 11 11 ARG CG C 26.626 0.300 1 60 11 11 ARG CD C 42.659 0.300 1 61 11 11 ARG N N 129.689 0.300 1 62 11 11 ARG NE N 113.223 0.300 1 63 12 12 VAL H H 9.541 0.030 1 64 12 12 VAL HA H 4.328 0.030 1 65 12 12 VAL HB H 2.491 0.030 1 66 12 12 VAL HG1 H 1.287 0.030 1 67 12 12 VAL HG2 H 0.875 0.030 1 68 12 12 VAL C C 176.153 0.300 1 69 12 12 VAL CA C 61.351 0.300 1 70 12 12 VAL CB C 33.141 0.300 1 71 12 12 VAL CG1 C 22.720 0.300 2 72 12 12 VAL CG2 C 20.788 0.300 2 73 12 12 VAL N N 129.860 0.300 1 74 13 13 LYS H H 9.190 0.030 1 75 13 13 LYS HA H 4.412 0.030 1 76 13 13 LYS HB2 H 1.902 0.030 1 77 13 13 LYS HB3 H 1.902 0.030 1 78 13 13 LYS HG2 H 1.575 0.030 2 79 13 13 LYS HG3 H 1.447 0.030 2 80 13 13 LYS HD2 H 1.737 0.030 1 81 13 13 LYS HD3 H 1.737 0.030 1 82 13 13 LYS HE2 H 2.983 0.030 1 83 13 13 LYS HE3 H 2.983 0.030 1 84 13 13 LYS C C 178.406 0.300 1 85 13 13 LYS CA C 56.887 0.300 1 86 13 13 LYS CB C 32.883 0.300 1 87 13 13 LYS CG C 25.287 0.300 1 88 13 13 LYS CD C 28.852 0.300 1 89 13 13 LYS CE C 42.001 0.300 1 90 13 13 LYS N N 128.329 0.300 1 91 14 14 LYS H H 8.574 0.030 1 92 14 14 LYS HA H 4.568 0.030 1 93 14 14 LYS HB2 H 1.412 0.030 1 94 14 14 LYS HB3 H 1.412 0.030 1 95 14 14 LYS HG2 H 1.135 0.030 2 96 14 14 LYS HG3 H 1.040 0.030 2 97 14 14 LYS HE2 H 2.650 0.030 2 98 14 14 LYS HE3 H 2.508 0.030 2 99 14 14 LYS C C 175.256 0.300 1 100 14 14 LYS CA C 56.395 0.300 1 101 14 14 LYS CB C 29.975 0.300 1 102 14 14 LYS CG C 25.392 0.300 1 103 14 14 LYS CE C 42.887 0.300 1 104 14 14 LYS N N 126.298 0.300 1 105 15 15 SER H H 8.117 0.030 1 106 15 15 SER HA H 4.456 0.030 1 107 15 15 SER HB2 H 4.200 0.030 2 108 15 15 SER HB3 H 3.673 0.030 2 109 15 15 SER C C 172.761 0.300 1 110 15 15 SER CA C 58.082 0.300 1 111 15 15 SER CB C 64.230 0.300 1 112 15 15 SER N N 118.273 0.300 1 113 16 16 ALA H H 8.097 0.030 1 114 16 16 ALA HA H 4.822 0.030 1 115 16 16 ALA HB H 1.631 0.030 1 116 16 16 ALA C C 176.686 0.300 1 117 16 16 ALA CA C 50.364 0.300 1 118 16 16 ALA CB C 22.715 0.300 1 119 16 16 ALA N N 125.195 0.300 1 120 17 17 ALA H H 8.751 0.030 1 121 17 17 ALA HA H 4.297 0.030 1 122 17 17 ALA HB H 1.571 0.030 1 123 17 17 ALA C C 177.388 0.300 1 124 17 17 ALA CA C 54.111 0.300 1 125 17 17 ALA CB C 19.225 0.300 1 126 17 17 ALA N N 119.860 0.300 1 127 18 18 THR H H 7.358 0.030 1 128 18 18 THR HA H 4.622 0.030 1 129 18 18 THR HB H 4.121 0.030 1 130 18 18 THR HG2 H 1.143 0.030 1 131 18 18 THR C C 175.256 0.300 1 132 18 18 THR CA C 58.843 0.300 1 133 18 18 THR CB C 72.049 0.300 1 134 18 18 THR CG2 C 21.811 0.300 1 135 18 18 THR N N 102.485 0.300 1 136 19 19 LEU H H 7.256 0.030 1 137 19 19 LEU HA H 3.791 0.030 1 138 19 19 LEU HB2 H 1.617 0.030 2 139 19 19 LEU HB3 H 0.357 0.030 2 140 19 19 LEU HG H 1.375 0.030 1 141 19 19 LEU HD1 H 0.998 0.030 1 142 19 19 LEU HD2 H 0.976 0.030 1 143 19 19 LEU CA C 56.829 0.300 1 144 19 19 LEU CB C 40.366 0.300 1 145 19 19 LEU CG C 27.317 0.300 1 146 19 19 LEU CD1 C 27.224 0.300 2 147 19 19 LEU CD2 C 22.726 0.300 2 148 20 20 GLY HA2 H 3.967 0.030 2 149 20 20 GLY HA3 H 3.859 0.030 2 150 20 20 GLY C C 174.796 0.300 1 151 20 20 GLY CA C 47.680 0.300 1 152 21 21 ILE H H 7.525 0.030 1 153 21 21 ILE HA H 5.070 0.030 1 154 21 21 ILE HB H 1.573 0.030 1 155 21 21 ILE HG12 H 1.306 0.030 2 156 21 21 ILE HG13 H 0.742 0.030 2 157 21 21 ILE HG2 H 0.671 0.030 1 158 21 21 ILE HD1 H 0.525 0.030 1 159 21 21 ILE C C 174.408 0.300 1 160 21 21 ILE CA C 59.738 0.300 1 161 21 21 ILE CB C 41.919 0.300 1 162 21 21 ILE CG1 C 26.199 0.300 1 163 21 21 ILE CG2 C 18.262 0.300 1 164 21 21 ILE CD1 C 13.970 0.300 1 165 21 21 ILE N N 113.166 0.300 1 166 22 22 ALA H H 8.273 0.030 1 167 22 22 ALA HA H 4.942 0.030 1 168 22 22 ALA HB H 1.389 0.030 1 169 22 22 ALA C C 177.170 0.300 1 170 22 22 ALA CA C 50.859 0.300 1 171 22 22 ALA CB C 21.692 0.300 1 172 22 22 ALA N N 126.501 0.300 1 173 23 23 ILE H H 8.807 0.030 1 174 23 23 ILE HA H 5.555 0.030 1 175 23 23 ILE HB H 1.712 0.030 1 176 23 23 ILE HG12 H 1.489 0.030 2 177 23 23 ILE HG13 H 1.078 0.030 2 178 23 23 ILE HG2 H 0.634 0.030 1 179 23 23 ILE HD1 H 0.548 0.030 1 180 23 23 ILE C C 175.208 0.300 1 181 23 23 ILE CA C 58.820 0.300 1 182 23 23 ILE CB C 43.042 0.300 1 183 23 23 ILE CG1 C 25.250 0.300 1 184 23 23 ILE CG2 C 18.255 0.300 1 185 23 23 ILE CD1 C 13.799 0.300 1 186 23 23 ILE N N 114.971 0.300 1 187 24 24 GLU H H 8.977 0.030 1 188 24 24 GLU HA H 4.760 0.030 1 189 24 24 GLU HB2 H 1.937 0.030 2 190 24 24 GLU HB3 H 1.907 0.030 2 191 24 24 GLU HG2 H 2.223 0.030 2 192 24 24 GLU HG3 H 2.097 0.030 2 193 24 24 GLU C C 174.965 0.300 1 194 24 24 GLU CA C 54.744 0.300 1 195 24 24 GLU CB C 33.760 0.300 1 196 24 24 GLU CG C 36.041 0.300 1 197 24 24 GLU N N 120.001 0.300 1 198 25 25 GLY H H 8.857 0.030 1 199 25 25 GLY HA2 H 4.587 0.030 2 200 25 25 GLY HA3 H 4.263 0.030 2 201 25 25 GLY C C 173.560 0.300 1 202 25 25 GLY CA C 44.377 0.300 1 203 25 25 GLY N N 109.697 0.300 1 204 26 26 GLY H H 8.461 0.030 1 205 26 26 GLY HA2 H 4.537 0.030 2 206 26 26 GLY HA3 H 3.935 0.030 2 207 26 26 GLY C C 175.135 0.300 1 208 26 26 GLY CA C 43.612 0.300 1 209 26 26 GLY N N 103.655 0.300 1 210 27 27 ALA H H 8.351 0.030 1 211 27 27 ALA HA H 4.118 0.030 1 212 27 27 ALA HB H 1.213 0.030 1 213 27 27 ALA C C 177.437 0.300 1 214 27 27 ALA CA C 54.463 0.300 1 215 27 27 ALA CB C 18.732 0.300 1 216 27 27 ALA N N 121.360 0.300 1 217 28 28 ASN H H 9.008 0.030 1 218 28 28 ASN HA H 4.642 0.030 1 219 28 28 ASN HB2 H 3.183 0.030 2 220 28 28 ASN HB3 H 2.932 0.030 2 221 28 28 ASN HD21 H 7.865 0.030 2 222 28 28 ASN HD22 H 7.176 0.030 2 223 28 28 ASN C C 174.481 0.300 1 224 28 28 ASN CA C 53.900 0.300 1 225 28 28 ASN CB C 37.184 0.300 1 226 28 28 ASN N N 112.314 0.300 1 227 28 28 ASN ND2 N 115.968 0.300 1 228 29 29 THR H H 7.760 0.030 1 229 29 29 THR HB H 4.430 0.030 1 230 29 29 THR HG2 H 1.030 0.030 1 231 29 29 THR C C 174.432 0.300 1 232 29 29 THR CA C 61.095 0.300 1 233 29 29 THR CB C 71.600 0.300 1 234 29 29 THR CG2 C 20.602 0.300 1 235 29 29 THR N N 110.374 0.300 1 236 30 30 ARG HA H 4.276 0.030 1 237 30 30 ARG HB2 H 2.024 0.030 2 238 30 30 ARG HB3 H 1.853 0.030 2 239 30 30 ARG HG2 H 1.713 0.030 1 240 30 30 ARG HG3 H 1.713 0.030 1 241 30 30 ARG HD2 H 3.230 0.030 1 242 30 30 ARG HD3 H 3.230 0.030 1 243 30 30 ARG C C 175.329 0.300 1 244 30 30 ARG CA C 57.039 0.300 1 245 30 30 ARG CB C 29.750 0.300 1 246 30 30 ARG CG C 27.406 0.300 1 247 30 30 ARG CD C 43.235 0.300 1 248 31 31 GLN H H 8.271 0.030 1 249 31 31 GLN HA H 4.855 0.030 1 250 31 31 GLN HB2 H 2.021 0.030 2 251 31 31 GLN HB3 H 1.944 0.030 2 252 31 31 GLN HG2 H 2.582 0.030 2 253 31 31 GLN HG3 H 2.228 0.030 2 254 31 31 GLN HE21 H 8.018 0.030 2 255 31 31 GLN HE22 H 6.986 0.030 2 256 31 31 GLN C C 171.622 0.300 1 257 31 31 GLN CA C 51.877 0.300 1 258 31 31 GLN CB C 29.427 0.300 1 259 31 31 GLN CG C 33.160 0.300 1 260 31 31 GLN N N 121.773 0.300 1 261 31 31 GLN NE2 N 112.930 0.300 1 262 32 32 PRO HA H 4.211 0.030 1 263 32 32 PRO HB2 H 2.322 0.030 2 264 32 32 PRO HB3 H 1.915 0.030 2 265 32 32 PRO HG2 H 2.011 0.030 1 266 32 32 PRO HG3 H 2.011 0.030 1 267 32 32 PRO HD2 H 3.726 0.030 2 268 32 32 PRO HD3 H 3.607 0.030 2 269 32 32 PRO C C 176.371 0.300 1 270 32 32 PRO CA C 65.007 0.300 1 271 32 32 PRO CB C 32.142 0.300 1 272 32 32 PRO CG C 27.263 0.300 1 273 32 32 PRO CD C 50.388 0.300 1 274 33 33 LEU H H 7.222 0.030 1 275 33 33 LEU HA H 4.985 0.030 1 276 33 33 LEU HB2 H 1.462 0.030 2 277 33 33 LEU HB3 H 1.428 0.030 2 278 33 33 LEU HG H 1.618 0.030 1 279 33 33 LEU HD1 H 0.976 0.030 1 280 33 33 LEU HD2 H 0.944 0.030 1 281 33 33 LEU C C 173.875 0.300 1 282 33 33 LEU CA C 50.265 0.300 1 283 33 33 LEU CB C 43.238 0.300 1 284 33 33 LEU CG C 27.561 0.300 1 285 33 33 LEU CD1 C 23.209 0.300 2 286 33 33 LEU CD2 C 25.840 0.300 2 287 33 33 LEU N N 117.118 0.300 1 288 34 34 PRO HA H 4.688 0.030 1 289 34 34 PRO HB2 H 1.943 0.030 2 290 34 34 PRO HB3 H 1.631 0.030 2 291 34 34 PRO HG2 H 2.023 0.030 2 292 34 34 PRO HG3 H 1.713 0.030 2 293 34 34 PRO HD2 H 4.127 0.030 2 294 34 34 PRO HD3 H 3.836 0.030 2 295 34 34 PRO C C 174.263 0.300 1 296 34 34 PRO CA C 62.616 0.300 1 297 34 34 PRO CB C 32.799 0.300 1 298 34 34 PRO CG C 28.188 0.300 1 299 34 34 PRO CD C 49.895 0.300 1 300 35 35 ARG H H 8.831 0.030 1 301 35 35 ARG HA H 5.429 0.030 1 302 35 35 ARG HB2 H 1.699 0.030 2 303 35 35 ARG HB3 H 1.517 0.030 2 304 35 35 ARG HG2 H 1.446 0.030 1 305 35 35 ARG HG3 H 1.446 0.030 1 306 35 35 ARG HD2 H 2.994 0.030 1 307 35 35 ARG HD3 H 2.994 0.030 1 308 35 35 ARG HE H 7.233 0.030 1 309 35 35 ARG C C 176.225 0.300 1 310 35 35 ARG CA C 53.057 0.300 1 311 35 35 ARG CB C 34.628 0.300 1 312 35 35 ARG CG C 26.812 0.300 1 313 35 35 ARG CD C 43.885 0.300 1 314 35 35 ARG N N 119.675 0.300 1 315 36 36 ILE H H 9.022 0.030 1 316 36 36 ILE HA H 4.107 0.030 1 317 36 36 ILE HB H 2.137 0.030 1 318 36 36 ILE HG12 H 1.843 0.030 2 319 36 36 ILE HG13 H 0.729 0.030 2 320 36 36 ILE HG2 H 0.779 0.030 1 321 36 36 ILE HD1 H 0.755 0.030 1 322 36 36 ILE C C 176.976 0.300 1 323 36 36 ILE CA C 63.529 0.300 1 324 36 36 ILE CB C 37.762 0.300 1 325 36 36 ILE CG1 C 28.517 0.300 1 326 36 36 ILE CG2 C 18.073 0.300 1 327 36 36 ILE CD1 C 13.653 0.300 1 328 36 36 ILE N N 123.112 0.300 1 329 37 37 VAL H H 9.030 0.030 1 330 37 37 VAL HA H 4.542 0.030 1 331 37 37 VAL HB H 2.090 0.030 1 332 37 37 VAL HG1 H 0.888 0.030 1 333 37 37 VAL HG2 H 0.811 0.030 1 334 37 37 VAL C C 175.474 0.300 1 335 37 37 VAL CA C 62.318 0.300 1 336 37 37 VAL CB C 33.635 0.300 1 337 37 37 VAL CG1 C 21.966 0.300 2 338 37 37 VAL CG2 C 19.554 0.300 2 339 37 37 VAL N N 124.228 0.300 1 340 38 38 THR H H 7.304 0.030 1 341 38 38 THR HA H 4.428 0.030 1 342 38 38 THR HB H 3.783 0.030 1 343 38 38 THR HG2 H 1.108 0.030 1 344 38 38 THR C C 172.324 0.300 1 345 38 38 THR CA C 62.089 0.300 1 346 38 38 THR CB C 72.752 0.300 1 347 38 38 THR CG2 C 22.679 0.300 1 348 38 38 THR N N 114.815 0.300 1 349 39 39 ILE H H 8.610 0.030 1 350 39 39 ILE HA H 4.502 0.030 1 351 39 39 ILE HB H 1.689 0.030 1 352 39 39 ILE HG12 H 1.379 0.030 2 353 39 39 ILE HG13 H 0.763 0.030 2 354 39 39 ILE HG2 H 0.795 0.030 1 355 39 39 ILE HD1 H 0.602 0.030 1 356 39 39 ILE C C 175.208 0.300 1 357 39 39 ILE CA C 60.542 0.300 1 358 39 39 ILE CB C 39.288 0.300 1 359 39 39 ILE CG1 C 28.023 0.300 1 360 39 39 ILE CG2 C 17.459 0.300 1 361 39 39 ILE CD1 C 13.372 0.300 1 362 39 39 ILE N N 125.079 0.300 1 363 40 40 GLN H H 8.671 0.030 1 364 40 40 GLN HA H 4.188 0.030 1 365 40 40 GLN HB2 H 1.871 0.030 2 366 40 40 GLN HB3 H 1.822 0.030 2 367 40 40 GLN HG2 H 2.275 0.030 2 368 40 40 GLN HG3 H 2.216 0.030 2 369 40 40 GLN HE21 H 7.414 0.030 2 370 40 40 GLN HE22 H 6.721 0.030 2 371 40 40 GLN C C 177.001 0.300 1 372 40 40 GLN CA C 55.680 0.300 1 373 40 40 GLN CB C 29.426 0.300 1 374 40 40 GLN CG C 33.285 0.300 1 375 40 40 GLN N N 126.813 0.300 1 376 40 40 GLN NE2 N 111.539 0.300 1 377 41 41 ARG HA H 3.044 0.030 1 378 41 41 ARG HB2 H 1.543 0.030 1 379 41 41 ARG HB3 H 1.543 0.030 1 380 41 41 ARG HG2 H 1.333 0.030 2 381 41 41 ARG HG3 H 1.212 0.030 2 382 41 41 ARG HD2 H 3.104 0.030 1 383 41 41 ARG HD3 H 3.104 0.030 1 384 41 41 ARG CA C 58.076 0.300 1 385 41 41 ARG CB C 29.353 0.300 1 386 41 41 ARG CG C 27.489 0.300 1 387 41 41 ARG CD C 43.159 0.300 1 388 42 42 GLY H H 8.206 0.030 1 389 42 42 GLY HA2 H 4.223 0.030 2 390 42 42 GLY HA3 H 3.805 0.030 2 391 42 42 GLY C C 174.602 0.300 1 392 42 42 GLY CA C 45.181 0.300 1 393 43 43 GLY H H 7.249 0.030 1 394 43 43 GLY HA2 H 4.214 0.030 2 395 43 43 GLY HA3 H 3.644 0.030 2 396 43 43 GLY C C 173.802 0.300 1 397 43 43 GLY CA C 44.487 0.300 1 398 43 43 GLY N N 104.700 0.300 1 399 44 44 SER H H 8.577 0.030 1 400 44 44 SER HA H 4.351 0.030 1 401 44 44 SER HB2 H 4.073 0.030 1 402 44 44 SER HB3 H 4.073 0.030 1 403 44 44 SER C C 176.904 0.300 1 404 44 44 SER CA C 63.108 0.300 1 405 44 44 SER CB C 63.729 0.300 1 406 44 44 SER N N 113.071 0.300 1 407 45 45 ALA H H 8.687 0.030 1 408 45 45 ALA HA H 4.058 0.030 1 409 45 45 ALA HB H 1.266 0.030 1 410 45 45 ALA C C 179.254 0.300 1 411 45 45 ALA CA C 55.552 0.300 1 412 45 45 ALA CB C 18.941 0.300 1 413 45 45 ALA N N 123.220 0.300 1 414 46 46 HIS H H 9.234 0.030 1 415 46 46 HIS HA H 3.934 0.030 1 416 46 46 HIS HB2 H 3.164 0.030 2 417 46 46 HIS HB3 H 3.127 0.030 2 418 46 46 HIS HD2 H 7.148 0.030 1 419 46 46 HIS HE1 H 7.768 0.030 1 420 46 46 HIS C C 177.534 0.300 1 421 46 46 HIS CA C 60.293 0.300 1 422 46 46 HIS CB C 31.610 0.300 1 423 46 46 HIS CD2 C 118.845 0.300 1 424 46 46 HIS CE1 C 139.057 0.300 1 425 46 46 HIS N N 123.399 0.300 1 426 47 47 ASN H H 7.966 0.030 1 427 47 47 ASN HA H 4.360 0.030 1 428 47 47 ASN HB2 H 2.968 0.030 2 429 47 47 ASN HB3 H 2.790 0.030 2 430 47 47 ASN HD21 H 7.396 0.030 2 431 47 47 ASN HD22 H 6.766 0.030 2 432 47 47 ASN C C 176.419 0.300 1 433 47 47 ASN CA C 54.822 0.300 1 434 47 47 ASN CB C 38.093 0.300 1 435 47 47 ASN N N 115.182 0.300 1 436 47 47 ASN ND2 N 108.404 0.300 1 437 48 48 CYS H H 7.402 0.030 1 438 48 48 CYS HA H 4.658 0.030 1 439 48 48 CYS HB2 H 3.506 0.030 2 440 48 48 CYS HB3 H 3.262 0.030 2 441 48 48 CYS C C 175.959 0.300 1 442 48 48 CYS CA C 59.853 0.300 1 443 48 48 CYS CB C 27.936 0.300 1 444 48 48 CYS N N 116.118 0.300 1 445 49 49 GLY H H 7.512 0.030 1 446 49 49 GLY HA2 H 4.132 0.030 2 447 49 49 GLY HA3 H 3.964 0.030 2 448 49 49 GLY C C 174.578 0.300 1 449 49 49 GLY CA C 46.806 0.300 1 450 49 49 GLY N N 108.644 0.300 1 451 50 50 GLN H H 7.623 0.030 1 452 50 50 GLN HA H 4.423 0.030 1 453 50 50 GLN HB2 H 2.332 0.030 2 454 50 50 GLN HB3 H 1.847 0.030 2 455 50 50 GLN HG2 H 2.500 0.030 2 456 50 50 GLN HG3 H 2.395 0.030 2 457 50 50 GLN HE21 H 7.586 0.030 2 458 50 50 GLN HE22 H 6.941 0.030 2 459 50 50 GLN CA C 56.492 0.300 1 460 50 50 GLN CB C 32.134 0.300 1 461 50 50 GLN CG C 34.478 0.300 1 462 50 50 GLN NE2 N 112.333 0.300 1 463 51 51 LEU HA H 5.011 0.030 1 464 51 51 LEU HB2 H 1.484 0.030 2 465 51 51 LEU HB3 H 1.206 0.030 2 466 51 51 LEU HG H 1.471 0.030 1 467 51 51 LEU HD1 H 0.480 0.030 1 468 51 51 LEU HD2 H 0.567 0.030 1 469 51 51 LEU C C 175.692 0.300 1 470 51 51 LEU CA C 53.549 0.300 1 471 51 51 LEU CB C 44.386 0.300 1 472 51 51 LEU CG C 26.836 0.300 1 473 51 51 LEU CD1 C 25.721 0.300 2 474 51 51 LEU CD2 C 24.046 0.300 2 475 52 52 LYS H H 9.720 0.030 1 476 52 52 LYS HA H 4.485 0.030 1 477 52 52 LYS HB2 H 1.375 0.030 2 478 52 52 LYS HB3 H 0.777 0.030 2 479 52 52 LYS HG2 H 0.847 0.030 1 480 52 52 LYS HG3 H 0.847 0.030 1 481 52 52 LYS HD2 H 1.348 0.030 2 482 52 52 LYS HD3 H 1.325 0.030 2 483 52 52 LYS HE2 H 2.666 0.030 1 484 52 52 LYS HE3 H 2.666 0.030 1 485 52 52 LYS C C 176.153 0.300 1 486 52 52 LYS CA C 54.146 0.300 1 487 52 52 LYS CB C 35.600 0.300 1 488 52 52 LYS CG C 23.583 0.300 1 489 52 52 LYS CD C 29.174 0.300 1 490 52 52 LYS CE C 42.025 0.300 1 491 52 52 LYS N N 123.909 0.300 1 492 53 53 VAL H H 8.344 0.030 1 493 53 53 VAL HA H 3.283 0.030 1 494 53 53 VAL HB H 1.828 0.030 1 495 53 53 VAL HG1 H 0.881 0.030 1 496 53 53 VAL HG2 H 0.889 0.030 1 497 53 53 VAL C C 177.194 0.300 1 498 53 53 VAL CA C 65.439 0.300 1 499 53 53 VAL CB C 31.151 0.300 1 500 53 53 VAL CG1 C 22.761 0.300 2 501 53 53 VAL CG2 C 21.199 0.300 2 502 53 53 VAL N N 121.875 0.300 1 503 54 54 GLY H H 8.971 0.030 1 504 54 54 GLY HA2 H 4.543 0.030 2 505 54 54 GLY HA3 H 3.476 0.030 2 506 54 54 GLY C C 175.111 0.300 1 507 54 54 GLY CA C 44.484 0.300 1 508 54 54 GLY N N 117.018 0.300 1 509 55 55 HIS H H 8.055 0.030 1 510 55 55 HIS HA H 4.606 0.030 1 511 55 55 HIS HB2 H 3.549 0.030 2 512 55 55 HIS HB3 H 2.624 0.030 2 513 55 55 HIS HD2 H 6.770 0.030 1 514 55 55 HIS HE1 H 7.917 0.030 1 515 55 55 HIS C C 175.329 0.300 1 516 55 55 HIS CA C 58.574 0.300 1 517 55 55 HIS CB C 32.957 0.300 1 518 55 55 HIS CD2 C 114.871 0.300 1 519 55 55 HIS CE1 C 138.364 0.300 1 520 55 55 HIS N N 121.065 0.300 1 521 56 56 VAL H H 8.855 0.030 1 522 56 56 VAL HA H 4.608 0.030 1 523 56 56 VAL HB H 1.890 0.030 1 524 56 56 VAL HG1 H 0.933 0.030 1 525 56 56 VAL HG2 H 0.749 0.030 1 526 56 56 VAL C C 175.838 0.300 1 527 56 56 VAL CA C 61.280 0.300 1 528 56 56 VAL CB C 32.874 0.300 1 529 56 56 VAL CG1 C 21.600 0.300 2 530 56 56 VAL CG2 C 22.337 0.300 2 531 56 56 VAL N N 123.578 0.300 1 532 57 57 ILE H H 8.727 0.030 1 533 57 57 ILE HA H 4.173 0.030 1 534 57 57 ILE HB H 1.630 0.030 1 535 57 57 ILE HG12 H 0.587 0.030 2 536 57 57 ILE HG13 H 1.584 0.030 2 537 57 57 ILE HG2 H 0.861 0.030 1 538 57 57 ILE HD1 H 0.540 0.030 1 539 57 57 ILE C C 173.148 0.300 1 540 57 57 ILE CA C 61.481 0.300 1 541 57 57 ILE CB C 38.896 0.300 1 542 57 57 ILE CG1 C 26.708 0.300 1 543 57 57 ILE CG2 C 20.555 0.300 1 544 57 57 ILE CD1 C 13.799 0.300 1 545 57 57 ILE N N 125.689 0.300 1 546 58 58 LEU H H 8.934 0.030 1 547 58 58 LEU HA H 4.444 0.030 1 548 58 58 LEU HB2 H 1.596 0.030 1 549 58 58 LEU HB3 H 1.596 0.030 1 550 58 58 LEU HG H 1.607 0.030 1 551 58 58 LEU HD1 H 0.765 0.030 1 552 58 58 LEU HD2 H 0.831 0.030 1 553 58 58 LEU C C 179.399 0.300 1 554 58 58 LEU CA C 56.546 0.300 1 555 58 58 LEU CB C 44.034 0.300 1 556 58 58 LEU CG C 27.477 0.300 1 557 58 58 LEU CD1 C 25.372 0.300 2 558 58 58 LEU CD2 C 23.793 0.300 2 559 58 58 LEU N N 122.814 0.300 1 560 59 59 GLU H H 7.667 0.030 1 561 59 59 GLU HA H 5.216 0.030 1 562 59 59 GLU HB2 H 2.055 0.030 1 563 59 59 GLU HB3 H 2.055 0.030 1 564 59 59 GLU HG2 H 1.883 0.030 2 565 59 59 GLU HG3 H 1.488 0.030 2 566 59 59 GLU C C 175.208 0.300 1 567 59 59 GLU CA C 54.568 0.300 1 568 59 59 GLU CB C 36.092 0.300 1 569 59 59 GLU CG C 35.914 0.300 1 570 59 59 GLU N N 114.210 0.300 1 571 60 60 VAL H H 8.308 0.030 1 572 60 60 VAL HA H 4.502 0.030 1 573 60 60 VAL HB H 1.744 0.030 1 574 60 60 VAL HG1 H 0.838 0.030 1 575 60 60 VAL HG2 H 0.558 0.030 1 576 60 60 VAL C C 175.426 0.300 1 577 60 60 VAL CA C 60.288 0.300 1 578 60 60 VAL CB C 34.117 0.300 1 579 60 60 VAL CG1 C 21.984 0.300 2 580 60 60 VAL CG2 C 20.705 0.300 2 581 60 60 VAL N N 119.563 0.300 1 582 61 61 ASN H H 9.854 0.030 1 583 61 61 ASN HA H 4.474 0.030 1 584 61 61 ASN HB2 H 3.028 0.030 2 585 61 61 ASN HB3 H 2.956 0.030 2 586 61 61 ASN HD21 H 7.814 0.030 2 587 61 61 ASN HD22 H 7.460 0.030 2 588 61 61 ASN C C 175.692 0.300 1 589 61 61 ASN CA C 53.971 0.300 1 590 61 61 ASN CB C 36.821 0.300 1 591 61 61 ASN N N 127.892 0.300 1 592 61 61 ASN ND2 N 113.032 0.300 1 593 62 62 GLY H H 8.996 0.030 1 594 62 62 GLY HA2 H 4.034 0.030 2 595 62 62 GLY HA3 H 3.783 0.030 2 596 62 62 GLY C C 173.245 0.300 1 597 62 62 GLY CA C 45.474 0.300 1 598 62 62 GLY N N 103.523 0.300 1 599 63 63 LEU H H 8.060 0.030 1 600 63 63 LEU HA H 4.564 0.030 1 601 63 63 LEU HB2 H 1.746 0.030 1 602 63 63 LEU HB3 H 1.746 0.030 1 603 63 63 LEU HG H 1.637 0.030 1 604 63 63 LEU HD1 H 0.969 0.030 1 605 63 63 LEU HD2 H 0.897 0.030 1 606 63 63 LEU C C 176.443 0.300 1 607 63 63 LEU CA C 53.619 0.300 1 608 63 63 LEU CB C 42.251 0.300 1 609 63 63 LEU CG C 26.708 0.300 1 610 63 63 LEU CD1 C 24.819 0.300 2 611 63 63 LEU CD2 C 24.709 0.300 2 612 63 63 LEU N N 123.503 0.300 1 613 64 64 THR H H 8.340 0.030 1 614 64 64 THR HA H 4.606 0.030 1 615 64 64 THR HB H 4.410 0.030 1 616 64 64 THR HG2 H 1.323 0.030 1 617 64 64 THR C C 173.754 0.300 1 618 64 64 THR CA C 62.229 0.300 1 619 64 64 THR CB C 68.841 0.300 1 620 64 64 THR CG2 C 20.271 0.300 1 621 64 64 THR N N 118.890 0.300 1 622 65 65 LEU H H 7.975 0.030 1 623 65 65 LEU HA H 4.484 0.030 1 624 65 65 LEU HB2 H 1.750 0.030 2 625 65 65 LEU HB3 H 1.633 0.030 2 626 65 65 LEU HG H 1.566 0.030 1 627 65 65 LEU HD1 H 0.830 0.030 1 628 65 65 LEU HD2 H 0.791 0.030 1 629 65 65 LEU C C 177.752 0.300 1 630 65 65 LEU CA C 53.865 0.300 1 631 65 65 LEU CB C 40.798 0.300 1 632 65 65 LEU CG C 27.448 0.300 1 633 65 65 LEU CD1 C 25.927 0.300 2 634 65 65 LEU CD2 C 23.178 0.300 2 635 65 65 LEU N N 122.945 0.300 1 636 66 66 ARG H H 8.531 0.030 1 637 66 66 ARG HA H 4.053 0.030 1 638 66 66 ARG HB2 H 1.828 0.030 1 639 66 66 ARG HB3 H 1.828 0.030 1 640 66 66 ARG HG2 H 1.704 0.030 2 641 66 66 ARG HG3 H 1.618 0.030 2 642 66 66 ARG HD2 H 3.278 0.030 2 643 66 66 ARG HD3 H 3.221 0.030 2 644 66 66 ARG C C 177.679 0.300 1 645 66 66 ARG CA C 58.279 0.300 1 646 66 66 ARG CB C 29.668 0.300 1 647 66 66 ARG CG C 27.691 0.300 1 648 66 66 ARG CD C 43.376 0.300 1 649 66 66 ARG N N 123.657 0.300 1 650 67 67 GLY H H 9.532 0.030 1 651 67 67 GLY HA2 H 4.225 0.030 2 652 67 67 GLY HA3 H 3.693 0.030 2 653 67 67 GLY C C 174.263 0.300 1 654 67 67 GLY CA C 45.508 0.300 1 655 67 67 GLY N N 114.517 0.300 1 656 68 68 LYS H H 7.663 0.030 1 657 68 68 LYS HA H 4.667 0.030 1 658 68 68 LYS HB2 H 2.078 0.030 2 659 68 68 LYS HB3 H 1.652 0.030 2 660 68 68 LYS HG2 H 1.325 0.030 1 661 68 68 LYS HG3 H 1.325 0.030 1 662 68 68 LYS HD2 H 1.589 0.030 2 663 68 68 LYS HD3 H 1.526 0.030 2 664 68 68 LYS HE2 H 3.005 0.030 2 665 68 68 LYS HE3 H 2.963 0.030 2 666 68 68 LYS C C 177.146 0.300 1 667 68 68 LYS CA C 54.181 0.300 1 668 68 68 LYS CB C 32.107 0.300 1 669 68 68 LYS CG C 25.583 0.300 1 670 68 68 LYS CD C 28.461 0.300 1 671 68 68 LYS CE C 42.823 0.300 1 672 68 68 LYS N N 118.703 0.300 1 673 69 69 GLU H H 9.365 0.030 1 674 69 69 GLU HA H 4.338 0.030 1 675 69 69 GLU HB2 H 2.391 0.030 2 676 69 69 GLU HB3 H 2.115 0.030 2 677 69 69 GLU HG2 H 2.527 0.030 2 678 69 69 GLU HG3 H 2.375 0.030 2 679 69 69 GLU C C 176.516 0.300 1 680 69 69 GLU CA C 56.864 0.300 1 681 69 69 GLU CB C 30.594 0.300 1 682 69 69 GLU CG C 37.255 0.300 1 683 69 69 GLU N N 124.355 0.300 1 684 70 70 HIS H H 9.493 0.030 1 685 70 70 HIS HA H 4.244 0.030 1 686 70 70 HIS HB2 H 3.319 0.030 2 687 70 70 HIS HB3 H 3.250 0.030 2 688 70 70 HIS HD2 H 6.889 0.030 1 689 70 70 HIS HE1 H 7.748 0.030 1 690 70 70 HIS C C 176.928 0.300 1 691 70 70 HIS CA C 61.776 0.300 1 692 70 70 HIS CB C 29.566 0.300 1 693 70 70 HIS CD2 C 125.053 0.300 1 694 70 70 HIS CE1 C 137.926 0.300 1 695 70 70 HIS N N 123.196 0.300 1 696 71 71 ARG H H 9.055 0.030 1 697 71 71 ARG HA H 3.976 0.030 1 698 71 71 ARG HB2 H 2.021 0.030 2 699 71 71 ARG HB3 H 1.896 0.030 2 700 71 71 ARG HG2 H 1.794 0.030 2 701 71 71 ARG HG3 H 1.721 0.030 2 702 71 71 ARG HD2 H 3.285 0.030 1 703 71 71 ARG HD3 H 3.285 0.030 1 704 71 71 ARG C C 179.060 0.300 1 705 71 71 ARG CA C 59.277 0.300 1 706 71 71 ARG CB C 29.681 0.300 1 707 71 71 ARG CG C 27.490 0.300 1 708 71 71 ARG CD C 43.478 0.300 1 709 71 71 ARG N N 114.760 0.300 1 710 72 72 GLU H H 7.198 0.030 1 711 72 72 GLU HA H 4.413 0.030 1 712 72 72 GLU HB2 H 2.252 0.030 2 713 72 72 GLU HB3 H 2.074 0.030 2 714 72 72 GLU HG2 H 2.363 0.030 1 715 72 72 GLU HG3 H 2.363 0.030 1 716 72 72 GLU C C 177.970 0.300 1 717 72 72 GLU CA C 58.117 0.300 1 718 72 72 GLU CB C 29.926 0.300 1 719 72 72 GLU CG C 35.917 0.300 1 720 72 72 GLU N N 120.312 0.300 1 721 73 73 ALA H H 8.480 0.030 1 722 73 73 ALA HA H 3.923 0.030 1 723 73 73 ALA HB H 1.393 0.030 1 724 73 73 ALA C C 178.890 0.300 1 725 73 73 ALA CA C 55.552 0.300 1 726 73 73 ALA CB C 17.921 0.300 1 727 73 73 ALA N N 122.543 0.300 1 728 74 74 ALA H H 8.363 0.030 1 729 74 74 ALA HA H 3.830 0.030 1 730 74 74 ALA HB H 1.304 0.030 1 731 74 74 ALA C C 180.441 0.300 1 732 74 74 ALA CA C 55.209 0.300 1 733 74 74 ALA CB C 17.383 0.300 1 734 74 74 ALA N N 117.050 0.300 1 735 75 75 ARG H H 7.758 0.030 1 736 75 75 ARG HA H 4.155 0.030 1 737 75 75 ARG HB2 H 2.109 0.030 2 738 75 75 ARG HB3 H 1.991 0.030 2 739 75 75 ARG HG2 H 1.759 0.030 2 740 75 75 ARG HG3 H 1.604 0.030 2 741 75 75 ARG HD2 H 3.342 0.030 2 742 75 75 ARG HD3 H 3.141 0.030 2 743 75 75 ARG C C 178.091 0.300 1 744 75 75 ARG CA C 59.597 0.300 1 745 75 75 ARG CB C 29.914 0.300 1 746 75 75 ARG CG C 27.041 0.300 1 747 75 75 ARG CD C 43.074 0.300 1 748 75 75 ARG N N 121.089 0.300 1 749 76 76 ILE H H 8.480 0.030 1 750 76 76 ILE HA H 3.596 0.030 1 751 76 76 ILE HB H 1.946 0.030 1 752 76 76 ILE HG12 H 1.822 0.030 2 753 76 76 ILE HG13 H 1.072 0.030 2 754 76 76 ILE HG2 H 0.847 0.030 1 755 76 76 ILE HD1 H 0.795 0.030 1 756 76 76 ILE C C 179.569 0.300 1 757 76 76 ILE CA C 65.638 0.300 1 758 76 76 ILE CB C 38.299 0.300 1 759 76 76 ILE CG1 C 30.079 0.300 1 760 76 76 ILE CG2 C 16.960 0.300 1 761 76 76 ILE CD1 C 14.421 0.300 1 762 76 76 ILE N N 121.164 0.300 1 763 77 77 ILE H H 7.904 0.030 1 764 77 77 ILE HA H 3.522 0.030 1 765 77 77 ILE HB H 1.860 0.030 1 766 77 77 ILE HG12 H 2.079 0.030 2 767 77 77 ILE HG13 H 0.948 0.030 2 768 77 77 ILE HG2 H 0.971 0.030 1 769 77 77 ILE HD1 H 0.802 0.030 1 770 77 77 ILE C C 176.346 0.300 1 771 77 77 ILE CA C 66.727 0.300 1 772 77 77 ILE CB C 38.658 0.300 1 773 77 77 ILE CG1 C 31.371 0.300 1 774 77 77 ILE CG2 C 18.162 0.300 1 775 77 77 ILE CD1 C 13.900 0.300 1 776 77 77 ILE N N 120.157 0.300 1 777 78 78 ALA H H 8.097 0.030 1 778 78 78 ALA HA H 4.237 0.030 1 779 78 78 ALA HB H 1.611 0.030 1 780 78 78 ALA C C 182.113 0.300 1 781 78 78 ALA CA C 55.395 0.300 1 782 78 78 ALA CB C 18.321 0.300 1 783 78 78 ALA N N 121.360 0.300 1 784 79 79 GLU H H 9.118 0.030 1 785 79 79 GLU HA H 4.002 0.030 1 786 79 79 GLU HB2 H 2.074 0.030 1 787 79 79 GLU HB3 H 2.074 0.030 1 788 79 79 GLU HG2 H 2.468 0.030 2 789 79 79 GLU HG3 H 2.348 0.030 2 790 79 79 GLU C C 179.205 0.300 1 791 79 79 GLU CA C 59.347 0.300 1 792 79 79 GLU CB C 29.142 0.300 1 793 79 79 GLU CG C 36.901 0.300 1 794 79 79 GLU N N 119.034 0.300 1 795 80 80 ALA H H 8.003 0.030 1 796 80 80 ALA HA H 4.160 0.030 1 797 80 80 ALA HB H 1.452 0.030 1 798 80 80 ALA C C 180.368 0.300 1 799 80 80 ALA CA C 54.357 0.300 1 800 80 80 ALA CB C 17.746 0.300 1 801 80 80 ALA N N 122.292 0.300 1 802 81 81 PHE H H 8.237 0.030 1 803 81 81 PHE HA H 4.095 0.030 1 804 81 81 PHE HB2 H 3.373 0.030 2 805 81 81 PHE HB3 H 3.155 0.030 2 806 81 81 PHE HD1 H 7.223 0.030 1 807 81 81 PHE HD2 H 7.223 0.030 1 808 81 81 PHE HE1 H 7.266 0.030 1 809 81 81 PHE HE2 H 7.266 0.030 1 810 81 81 PHE HZ H 7.257 0.030 1 811 81 81 PHE C C 176.468 0.300 1 812 81 81 PHE CA C 61.769 0.300 1 813 81 81 PHE CB C 39.288 0.300 1 814 81 81 PHE CD1 C 131.888 0.300 1 815 81 81 PHE CD2 C 131.888 0.300 1 816 81 81 PHE CE1 C 131.347 0.300 1 817 81 81 PHE CE2 C 131.347 0.300 1 818 81 81 PHE CZ C 130.167 0.300 1 819 81 81 PHE N N 118.735 0.300 1 820 82 82 LYS H H 8.012 0.030 1 821 82 82 LYS HA H 4.000 0.030 1 822 82 82 LYS HB2 H 1.945 0.030 1 823 82 82 LYS HB3 H 1.945 0.030 1 824 82 82 LYS HG2 H 1.647 0.030 1 825 82 82 LYS HG3 H 1.647 0.030 1 826 82 82 LYS HD2 H 1.752 0.030 1 827 82 82 LYS HD3 H 1.752 0.030 1 828 82 82 LYS HE2 H 3.026 0.030 1 829 82 82 LYS HE3 H 3.026 0.030 1 830 82 82 LYS C C 177.388 0.300 1 831 82 82 LYS CA C 57.766 0.300 1 832 82 82 LYS CB C 33.407 0.300 1 833 82 82 LYS CG C 25.113 0.300 1 834 82 82 LYS CD C 29.398 0.300 1 835 82 82 LYS CE C 42.001 0.300 1 836 82 82 LYS N N 118.532 0.300 1 837 83 83 THR H H 7.392 0.030 1 838 83 83 THR HA H 4.103 0.030 1 839 83 83 THR HB H 4.324 0.030 1 840 83 83 THR HG2 H 1.317 0.030 1 841 83 83 THR C C 174.360 0.300 1 842 83 83 THR CA C 62.862 0.300 1 843 83 83 THR CB C 68.970 0.300 1 844 83 83 THR CG2 C 21.336 0.300 1 845 83 83 THR N N 112.689 0.300 1 846 84 84 LYS H H 8.521 0.030 1 847 84 84 LYS HA H 4.298 0.030 1 848 84 84 LYS HB2 H 1.943 0.030 2 849 84 84 LYS HB3 H 1.717 0.030 2 850 84 84 LYS HG2 H 1.520 0.030 2 851 84 84 LYS HG3 H 1.451 0.030 2 852 84 84 LYS HD2 H 1.675 0.030 1 853 84 84 LYS HD3 H 1.675 0.030 1 854 84 84 LYS HE2 H 3.014 0.030 1 855 84 84 LYS HE3 H 3.014 0.030 1 856 84 84 LYS C C 177.679 0.300 1 857 84 84 LYS CA C 56.232 0.300 1 858 84 84 LYS CB C 32.316 0.300 1 859 84 84 LYS CG C 24.927 0.300 1 860 84 84 LYS CD C 28.857 0.300 1 861 84 84 LYS CE C 42.032 0.300 1 862 84 84 LYS N N 122.845 0.300 1 863 85 85 ASP H H 8.337 0.030 1 864 85 85 ASP HA H 4.303 0.030 1 865 85 85 ASP HB2 H 2.630 0.030 1 866 85 85 ASP HB3 H 2.630 0.030 1 867 85 85 ASP C C 175.232 0.300 1 868 85 85 ASP CA C 55.658 0.300 1 869 85 85 ASP CB C 40.521 0.300 1 870 85 85 ASP N N 118.791 0.300 1 871 86 86 ARG H H 7.003 0.030 1 872 86 86 ARG HA H 4.551 0.030 1 873 86 86 ARG HB2 H 1.339 0.030 2 874 86 86 ARG HB3 H 1.301 0.030 2 875 86 86 ARG HG2 H 1.274 0.030 1 876 86 86 ARG HG3 H 1.274 0.030 1 877 86 86 ARG HD2 H 2.796 0.030 2 878 86 86 ARG HD3 H 2.535 0.030 2 879 86 86 ARG C C 175.353 0.300 1 880 86 86 ARG CA C 54.516 0.300 1 881 86 86 ARG CB C 33.441 0.300 1 882 86 86 ARG CG C 25.973 0.300 1 883 86 86 ARG CD C 42.909 0.300 1 884 86 86 ARG N N 113.533 0.300 1 885 87 87 ASP HA H 4.758 0.030 1 886 87 87 ASP HB2 H 3.003 0.030 2 887 87 87 ASP HB3 H 2.645 0.030 2 888 87 87 ASP C C 174.069 0.300 1 889 87 87 ASP CA C 53.303 0.300 1 890 87 87 ASP CB C 39.958 0.300 1 891 88 88 TYR H H 6.725 0.030 1 892 88 88 TYR HA H 5.479 0.030 1 893 88 88 TYR HB2 H 2.830 0.030 2 894 88 88 TYR HB3 H 2.620 0.030 2 895 88 88 TYR HD1 H 6.920 0.030 1 896 88 88 TYR HD2 H 6.920 0.030 1 897 88 88 TYR HE1 H 6.784 0.030 1 898 88 88 TYR HE2 H 6.784 0.030 1 899 88 88 TYR C C 173.221 0.300 1 900 88 88 TYR CA C 55.203 0.300 1 901 88 88 TYR CB C 41.284 0.300 1 902 88 88 TYR CD1 C 133.871 0.300 1 903 88 88 TYR CD2 C 133.871 0.300 1 904 88 88 TYR CE1 C 118.107 0.300 1 905 88 88 TYR CE2 C 118.107 0.300 1 906 88 88 TYR N N 113.397 0.300 1 907 89 89 ILE H H 8.991 0.030 1 908 89 89 ILE HA H 4.258 0.030 1 909 89 89 ILE HB H 1.471 0.030 1 910 89 89 ILE HG12 H 1.386 0.030 2 911 89 89 ILE HG13 H 0.666 0.030 2 912 89 89 ILE HG2 H 0.387 0.030 1 913 89 89 ILE HD1 H 0.993 0.030 1 914 89 89 ILE C C 173.391 0.300 1 915 89 89 ILE CA C 60.858 0.300 1 916 89 89 ILE CB C 42.714 0.300 1 917 89 89 ILE CG1 C 27.187 0.300 1 918 89 89 ILE CG2 C 17.499 0.300 1 919 89 89 ILE CD1 C 16.322 0.300 1 920 89 89 ILE N N 119.392 0.300 1 921 90 90 ASP H H 8.579 0.030 1 922 90 90 ASP HA H 5.592 0.030 1 923 90 90 ASP HB2 H 2.734 0.030 2 924 90 90 ASP HB3 H 2.355 0.030 2 925 90 90 ASP C C 175.716 0.300 1 926 90 90 ASP CA C 53.373 0.300 1 927 90 90 ASP CB C 42.121 0.300 1 928 90 90 ASP N N 127.517 0.300 1 929 91 91 PHE H H 9.434 0.030 1 930 91 91 PHE HA H 5.215 0.030 1 931 91 91 PHE HB2 H 2.991 0.030 2 932 91 91 PHE HB3 H 2.804 0.030 2 933 91 91 PHE HD1 H 7.278 0.030 1 934 91 91 PHE HD2 H 7.278 0.030 1 935 91 91 PHE HE1 H 7.053 0.030 1 936 91 91 PHE HE2 H 7.053 0.030 1 937 91 91 PHE HZ H 7.087 0.030 1 938 91 91 PHE C C 173.778 0.300 1 939 91 91 PHE CA C 56.536 0.300 1 940 91 91 PHE CB C 42.330 0.300 1 941 91 91 PHE CD1 C 132.246 0.300 1 942 91 91 PHE CD2 C 132.246 0.300 1 943 91 91 PHE CE1 C 129.832 0.300 1 944 91 91 PHE CE2 C 129.832 0.300 1 945 91 91 PHE CZ C 128.417 0.300 1 946 91 91 PHE N N 123.454 0.300 1 947 92 92 LEU H H 8.619 0.030 1 948 92 92 LEU HA H 5.144 0.030 1 949 92 92 LEU HB2 H 1.875 0.030 2 950 92 92 LEU HB3 H 1.394 0.030 2 951 92 92 LEU HG H 1.240 0.030 1 952 92 92 LEU HD1 H 0.799 0.030 1 953 92 92 LEU HD2 H 0.726 0.030 1 954 92 92 LEU C C 176.153 0.300 1 955 92 92 LEU CA C 54.146 0.300 1 956 92 92 LEU CB C 43.979 0.300 1 957 92 92 LEU CG C 27.819 0.300 1 958 92 92 LEU CD1 C 25.639 0.300 2 959 92 92 LEU CD2 C 22.706 0.300 2 960 92 92 LEU N N 126.352 0.300 1 961 93 93 VAL H H 8.982 0.030 1 962 93 93 VAL HA H 5.823 0.030 1 963 93 93 VAL HB H 1.782 0.030 1 964 93 93 VAL HG1 H 0.619 0.030 1 965 93 93 VAL HG2 H 0.196 0.030 1 966 93 93 VAL C C 175.232 0.300 1 967 93 93 VAL CA C 58.346 0.300 1 968 93 93 VAL CB C 36.257 0.300 1 969 93 93 VAL CG1 C 21.691 0.300 2 970 93 93 VAL CG2 C 17.064 0.300 2 971 93 93 VAL N N 119.392 0.300 1 972 94 94 THR H H 8.858 0.030 1 973 94 94 THR HA H 4.874 0.030 1 974 94 94 THR HB H 4.097 0.030 1 975 94 94 THR HG2 H 1.069 0.030 1 976 94 94 THR C C 172.736 0.300 1 977 94 94 THR CA C 59.769 0.300 1 978 94 94 THR CB C 70.591 0.300 1 979 94 94 THR CG2 C 19.801 0.300 1 980 94 94 THR N N 113.202 0.300 1 981 95 95 GLU H H 8.344 0.030 1 982 95 95 GLU HA H 4.665 0.030 1 983 95 95 GLU HB2 H 2.071 0.030 2 984 95 95 GLU HB3 H 1.899 0.030 2 985 95 95 GLU HG2 H 2.261 0.030 2 986 95 95 GLU HG3 H 2.177 0.030 2 987 95 95 GLU C C 175.983 0.300 1 988 95 95 GLU CA C 56.185 0.300 1 989 95 95 GLU CB C 31.530 0.300 1 990 95 95 GLU CG C 36.821 0.300 1 991 95 95 GLU N N 121.829 0.300 1 992 96 96 PHE H H 8.687 0.030 1 993 96 96 PHE HA H 4.663 0.030 1 994 96 96 PHE HB2 H 3.135 0.030 2 995 96 96 PHE HB3 H 3.058 0.030 2 996 96 96 PHE HD1 H 7.234 0.030 1 997 96 96 PHE HD2 H 7.234 0.030 1 998 96 96 PHE HE1 H 7.350 0.030 1 999 96 96 PHE HE2 H 7.350 0.030 1 1000 96 96 PHE HZ H 7.303 0.030 1 1001 96 96 PHE C C 175.062 0.300 1 1002 96 96 PHE CA C 57.823 0.300 1 1003 96 96 PHE CB C 39.962 0.300 1 1004 96 96 PHE CD1 C 131.624 0.300 1 1005 96 96 PHE CD2 C 131.624 0.300 1 1006 96 96 PHE CE1 C 131.593 0.300 1 1007 96 96 PHE CE2 C 131.593 0.300 1 1008 96 96 PHE CZ C 129.912 0.300 1 1009 96 96 PHE N N 122.382 0.300 1 1010 97 97 ASN HA H 4.717 0.030 1 1011 97 97 ASN HB2 H 2.793 0.030 2 1012 97 97 ASN HB3 H 2.665 0.030 2 1013 97 97 ASN HD21 H 7.573 0.030 2 1014 97 97 ASN HD22 H 6.956 0.030 2 1015 97 97 ASN CA C 53.089 0.300 1 1016 97 97 ASN CB C 39.285 0.300 1 1017 97 97 ASN ND2 N 112.834 0.300 1 1018 99 99 GLY HA2 H 4.125 0.030 1 1019 99 99 GLY HA3 H 4.125 0.030 1 1020 100 100 PRO HA H 4.480 0.030 1 1021 100 100 PRO HB2 H 2.302 0.030 2 1022 100 100 PRO HB3 H 1.988 0.030 2 1023 100 100 PRO HG2 H 2.023 0.030 1 1024 100 100 PRO HG3 H 2.023 0.030 1 1025 100 100 PRO HD2 H 3.639 0.030 1 1026 100 100 PRO HD3 H 3.639 0.030 1 1027 100 100 PRO CA C 63.372 0.300 1 1028 100 100 PRO CB C 32.224 0.300 1 1029 100 100 PRO CG C 27.261 0.300 1 1030 100 100 PRO CD C 49.842 0.300 1 stop_ save_